Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3044. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2. chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity ------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=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=2,140=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=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08197 -0.96721 0. H -1.529 -1.48309 -0.82397 C -0.74803 0.53331 -0.11752 H -1.12178 1.10268 -0.94277 C -0.8222 -1.62854 1.15444 H -0.99834 -2.68155 1.22552 C 0.03253 1.12684 0.81843 H 0.22268 2.17894 0.7755 C -0.30269 -0.8434 2.37097 H -1.1439 -0.40804 2.86869 H 0.21281 -1.4982 3.04208 C 0.66849 0.26639 1.92363 H 1.56147 -0.17234 1.52995 H 0.90934 0.8719 2.7723 C 1.20642 -1.56459 0.40407 H 0.25116 -1.97062 0.14425 C 1.60749 -0.30917 0.21878 H 1.03478 0.48223 -0.21777 O 2.27839 -3.48767 1.52563 O 3.67221 0.87519 0.88171 O 3.56104 -1.5044 1.1289 C 2.36183 -2.31557 1.0753 C 3.03633 -0.2043 0.76369 Add virtual bond connecting atoms C17 and H13 Dist= 2.49D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17804 0.95837 1.54238 H -2.10802 0.44829 1.40147 C -0.96276 2.22898 1.13948 H -1.57635 2.75003 0.43456 C 0.05196 0.31385 2.247 H -0.04285 -0.74773 2.34156 C 0.28235 2.8218 1.80626 H 0.32313 3.88321 1.67726 C 0.01786 1.00088 3.58844 H -1.00048 0.91206 3.90467 H 0.65852 0.59661 4.34409 C 0.40682 2.47723 3.33291 H 1.44326 2.64162 3.54187 H -0.19478 3.08172 3.97912 C 1.28283 0.62809 1.35869 H 1.04029 0.22023 0.39967 C 1.51447 2.11497 1.25238 H 1.75315 2.40053 0.24919 O 2.79276 -1.04651 2.36235 O 3.00741 3.39865 2.74533 O 3.61426 1.16946 2.04594 C 2.61301 0.12777 1.94723 C 2.75637 2.34784 2.10008 Iteration 1 RMS(Cart)= 0.10805365 RMS(Int)= 0.78515961 Iteration 2 RMS(Cart)= 0.05461836 RMS(Int)= 0.78872026 Iteration 3 RMS(Cart)= 0.04374455 RMS(Int)= 0.79585445 Iteration 4 RMS(Cart)= 0.03489199 RMS(Int)= 0.79988823 Iteration 5 RMS(Cart)= 0.01344872 RMS(Int)= 0.80258200 Iteration 6 RMS(Cart)= 0.00451412 RMS(Int)= 0.80313271 Iteration 7 RMS(Cart)= 0.01480817 RMS(Int)= 0.79990082 Iteration 8 RMS(Cart)= 0.00441697 RMS(Int)= 0.79876451 Iteration 9 RMS(Cart)= 0.00148999 RMS(Int)= 0.79832808 Iteration 10 RMS(Cart)= 0.00052455 RMS(Int)= 0.79815584 Iteration 11 RMS(Cart)= 0.00019071 RMS(Int)= 0.79808633 Iteration 12 RMS(Cart)= 0.00007243 RMS(Int)= 0.79805754 Iteration 13 RMS(Cart)= 0.00002928 RMS(Int)= 0.79804524 Iteration 14 RMS(Cart)= 0.00001272 RMS(Int)= 0.79803981 Iteration 15 RMS(Cart)= 0.00000588 RMS(Int)= 0.79803735 Iteration 16 RMS(Cart)= 0.00000284 RMS(Int)= 0.79803620 Iteration 17 RMS(Cart)= 0.00000140 RMS(Int)= 0.79803565 Iteration 18 RMS(Cart)= 0.00000070 RMS(Int)= 0.79803539 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.79803526 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.79803519 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.79803516 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.79803514 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.79803513 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.79803513 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.79803513 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.79803513 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.79803513 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0220 2.0220 0.0000 0.0000 2 2.9134 2.7419 -0.1809 -0.1716 0.9482 3 2.5617 2.7793 0.1905 0.2177 1.1428 4 2.0220 2.0220 0.0000 0.0000 5 2.5617 2.7094 0.1665 0.1478 0.8877 6 2.0220 2.0220 0.0000 0.0000 7 2.9069 2.8626 -0.0291 -0.0444 1.5268 8 4.0892 3.5215 -0.5799 -0.5677 0.9789 9 2.0220 2.0220 0.0000 0.0000 10 2.9069 2.9399 0.0300 0.0330 1.1001 11 4.1840 3.5261 -0.6514 -0.6579 1.0100 12 2.0220 2.0220 0.0000 0.0000 13 2.0220 2.0220 0.0000 0.0000 14 2.9122 2.9400 0.0065 0.0277 15 2.0220 1.9997 0.0000 -0.0223 16 2.0220 2.0220 0.0000 0.0000 17 2.4927 3.4697 0.9744 0.9770 1.0027 18 2.0220 2.0220 0.0000 0.0000 19 2.5150 2.6274 0.1679 0.1123 0.6692 20 2.8966 2.8842 0.0051 -0.0124 21 2.0220 2.0220 0.0000 0.0000 22 2.8966 2.8771 -0.0106 -0.0195 1.8361 23 2.3780 2.3780 0.0000 0.0000 24 2.3780 2.3780 0.0000 0.0000 25 2.7378 2.7544 -0.0005 0.0166 26 2.7378 2.7872 0.0093 0.0494 27 2.0956 2.1170 0.0275 0.0214 0.7764 28 2.0952 2.0842 0.0283 -0.0109 -0.3856 29 2.0924 2.0777 -0.0558 -0.0146 0.2624 30 2.0956 2.1447 0.0368 0.0491 1.3315 31 2.0924 2.0050 -0.0746 -0.0874 1.1723 32 2.0952 2.1143 0.0377 0.0192 0.5080 33 2.1003 1.9923 -0.0695 -0.1081 1.5545 34 2.0820 2.0605 -0.1569 -0.0215 0.1368 35 1.4403 1.6274 0.2092 0.1870 0.8941 36 2.1006 2.1090 -0.0746 0.0085 -0.1133 37 1.7787 1.8096 0.0600 0.0308 0.5134 38 1.5133 1.7330 0.2540 0.2197 0.8647 39 2.1003 2.0610 -0.0793 -0.0394 0.4961 40 2.0820 2.1748 -0.0483 0.0928 -1.9212 41 1.5094 1.6660 0.1932 0.1567 0.8107 42 2.1006 1.9777 -0.0957 -0.1229 1.2834 43 2.0949 2.0085 -0.0643 -0.0864 1.3432 44 1.0902 1.3989 0.3346 0.3086 0.9225 45 1.8860 1.8613 -0.0330 -0.0247 0.7497 46 1.9245 2.0044 0.0524 0.0799 1.5237 47 1.9293 1.8664 -0.0363 -0.0628 1.7327 48 1.9135 1.9357 -0.0033 0.0222 49 1.9150 1.9481 0.0158 0.0331 2.0870 50 1.8956 1.8484 0.0039 -0.0472 51 1.9293 1.9980 -0.0005 0.0687 52 1.8860 1.8176 -0.0400 -0.0684 1.7079 53 1.9245 1.9430 0.0392 0.0185 0.4737 54 1.9150 1.9026 0.0108 -0.0124 -1.1533 55 1.8956 1.8692 -0.0112 -0.0264 2.3604 56 1.9135 1.9337 0.0021 0.0203 57 2.0235 1.6785 -0.3246 -0.3450 1.0628 58 0.7014 1.1744 0.5643 0.4731 0.8383 59 1.9376 1.9564 0.0018 0.0188 60 2.1416 2.1151 -0.0789 -0.0266 0.3368 61 2.2058 2.1574 -0.1401 -0.0484 0.3454 62 2.2060 2.1181 -0.1037 -0.0879 0.8483 63 1.8713 1.8627 -0.0420 -0.0085 0.2026 64 1.9388 1.9415 -0.0278 0.0028 -0.0994 65 0.7228 1.3554 0.6282 0.6326 1.0071 66 2.1205 2.0146 -0.0766 -0.1059 1.3837 67 1.5197 1.5925 0.0996 0.0727 0.7303 68 1.8861 2.3652 0.3602 0.4790 1.3300 69 1.2367 1.0541 -0.1255 -0.1825 1.4547 70 2.2058 2.2431 -0.1316 0.0373 -0.2835 71 1.8713 1.8638 -0.0306 -0.0074 0.2421 72 2.2060 1.9963 -0.1656 -0.2098 1.2668 73 1.7654 1.7869 -0.0083 0.0216 74 2.1689 2.1790 -0.0059 0.0101 75 1.9453 1.9253 0.0131 -0.0200 -1.5345 76 2.1690 2.1773 -0.0079 0.0083 77 2.1689 2.1942 0.0081 0.0253 78 1.9453 1.8953 -0.0161 -0.0500 3.1135 79 2.1690 2.1934 0.0080 0.0245 80 0.1979 -0.1305 -0.2454 -0.3284 1.3381 81 -2.9306 -3.0643 2.8963 -0.1337 -0.0462 82 -2.9306 2.9114 2.8958 5.8421 2.0174 83 0.2240 -0.0224 -0.2457 -0.2464 1.0029 84 0.0748 0.0992 0.0921 0.0244 0.2648 85 -3.0421 -2.5383 0.6079 0.5038 0.8287 86 1.8108 1.9590 0.2628 0.1482 0.5638 87 -3.0798 -2.9446 0.0925 0.1352 1.4620 88 0.0865 0.7011 0.6083 0.6146 1.0104 89 -1.3438 -1.0849 0.2632 0.2590 0.9840 90 -3.0798 -3.0365 0.0881 0.0434 0.4923 91 0.0865 -0.3144 -0.4123 -0.4009 0.9722 92 1.0562 1.1130 0.0747 0.0568 0.7608 93 0.0748 0.3089 0.0883 0.2342 2.6528 94 -3.0421 3.0310 2.7294 6.0731 2.2251 95 -2.0724 -1.8248 0.0749 0.2476 3.3077 96 1.4442 1.1330 -0.3005 -0.3112 1.0355 97 -2.7479 -2.9984 2.8457 -0.2506 -0.0881 98 -0.6516 -0.9533 -0.2825 -0.3017 1.0680 99 -1.6727 -1.4695 0.2118 0.2032 0.9594 100 0.4184 0.6822 0.2164 0.2638 1.2191 101 2.5147 2.7274 0.2298 0.2126 0.9253 102 2.8323 2.8566 0.0067 0.0242 103 -1.3598 -1.2749 0.0113 0.0849 7.4834 104 0.7365 0.7702 0.0248 0.0337 1.3627 105 -1.0966 -1.0420 0.0476 0.0546 1.1477 106 1.0327 1.0269 0.0236 -0.0058 -0.2452 107 -3.0065 -3.0310 3.0463 -0.0245 -0.0080 108 0.9897 0.9794 0.0633 -0.0103 -0.1627 109 3.1190 3.0483 -3.1023 -0.0707 0.0228 110 -0.9201 -1.0096 -0.0796 -0.0894 1.1239 111 3.0901 -3.1210 -3.0210 -6.2112 2.0560 112 -1.0638 -1.0522 0.0966 0.0116 0.1200 113 1.1803 1.1732 -0.0223 -0.0071 0.3198 114 -0.6516 0.0004 0.6877 0.6520 0.9481 115 1.4442 2.0762 0.6767 0.6319 0.9338 116 -2.7479 -2.1225 0.6757 0.6254 0.9256 117 2.5147 2.7400 0.1960 0.2252 1.1491 118 -1.6727 -1.4675 0.1850 0.2052 1.1088 119 0.4184 0.6170 0.1840 0.1986 1.0795 120 -1.8415 -1.5678 0.2699 0.2736 1.0138 121 0.2543 0.5079 0.2589 0.2536 0.9793 122 2.3454 2.5924 0.2579 0.2470 0.9578 123 -1.0439 -1.0221 0.0813 0.0218 0.2677 124 1.0785 1.1909 0.1002 0.1125 1.1225 125 3.0147 3.1341 -2.9419 0.1194 -0.0406 126 3.0873 3.0876 -3.0640 0.0002 -0.0001 127 -1.0735 -0.9826 0.0965 0.0909 0.9421 128 0.8627 0.9606 0.1960 0.0979 0.4993 129 1.1516 1.1461 0.0291 -0.0055 -0.1887 130 -3.0093 -2.9241 0.0479 0.0852 1.7771 131 -1.0730 -0.9809 0.1474 0.0921 0.6250 132 0.8996 0.5857 -0.3066 -0.3139 1.0236 133 -1.1788 -1.4415 -0.2637 -0.2628 0.9964 134 3.0131 2.7486 -0.2657 -0.2645 0.9954 135 -1.1788 -1.4438 -0.2545 -0.2650 1.0413 136 3.0261 2.8122 -0.2116 -0.2139 1.0109 137 0.9348 0.7191 -0.2136 -0.2156 1.0095 138 3.0131 2.7311 -0.2626 -0.2820 1.0737 139 0.9348 0.7038 -0.2197 -0.2309 1.0508 140 -1.1566 -1.3892 -0.2217 -0.2326 1.0492 141 -0.4295 -0.5119 -0.0205 -0.0824 4.0212 142 1.6752 1.6278 -0.0388 -0.0474 1.2216 143 -2.5276 -2.6027 -0.0447 -0.0751 1.6820 144 -1.6895 -1.5220 0.1938 0.1675 0.8646 145 0.5349 1.1946 0.7705 0.6597 0.8562 146 2.6850 2.8646 -2.8737 0.1796 -0.0625 147 0.0278 -0.0421 -0.1200 -0.0699 0.5827 148 -0.7474 -1.6293 -0.8234 -0.8819 1.0711 149 2.3819 2.1702 -0.2518 -0.2117 0.8406 150 0.7752 1.2961 0.5180 0.5209 1.0057 151 1.9263 2.4723 0.4864 0.5460 1.1224 152 0.0000 -0.2911 -0.1854 -0.2911 1.5696 153 3.1293 -2.7747 -2.7555 -5.9040 2.1426 154 -2.3541 -2.3961 0.0084 -0.0420 155 -1.2030 -1.2199 -0.0231 -0.0169 0.7307 156 -3.1293 2.2999 2.4466 5.4292 2.2191 157 0.0000 -0.1837 -0.1235 -0.1837 1.4882 158 0.7303 0.7526 0.0742 0.0223 0.3008 159 -2.4087 -2.3313 0.1023 0.0774 0.7569 160 -0.1268 -0.6579 -0.5488 -0.5310 0.9675 161 3.0173 2.5414 -0.5207 -0.4759 0.9139 162 3.0024 3.0192 -0.0140 0.0168 -1.1996 163 -0.1366 -0.0647 0.0141 0.0719 5.0970 164 -0.7481 -0.6202 0.0893 0.1279 1.4332 165 2.3909 2.5448 0.0927 0.1539 1.6608 166 -1.5965 -1.3635 0.2932 0.2330 0.7947 167 1.5425 1.8015 0.2966 0.2590 0.8732 168 -3.0024 -2.7884 0.2004 0.2140 1.0680 169 0.1366 0.3767 0.2039 0.2401 1.1776 170 0.1268 0.9062 0.7482 0.7794 1.0417 171 -3.0173 -2.2119 0.7516 0.8054 1.0716 172 0.2062 0.2855 0.1086 0.0792 0.7296 173 -2.9328 -2.7985 0.1366 0.1343 0.9827 174 -0.2062 -0.3956 -0.1905 -0.1894 0.9941 175 2.9328 2.7694 -0.1871 -0.1634 0.8733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.4509 1.5417 1.3502 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.4708 1.3556 1.5572 calculate D2E/DX2 analyti! ! R4 R(3,4) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R5 R(3,7) 1.4338 1.3556 1.5318 calculate D2E/DX2 analyti! ! R6 R(5,6) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R7 R(5,9) 1.5148 1.5383 1.5075 calculate D2E/DX2 analyti! ! R8 R(5,15) 1.8635 2.1639 1.5501 calculate D2E/DX2 analyti! ! R9 R(7,8) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R10 R(7,12) 1.5557 1.5383 1.57 calculate D2E/DX2 analyti! ! R11 R(7,17) 1.8659 2.2141 1.5246 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5558 1.5411 1.548 calculate D2E/DX2 analyti! ! R15 R(12,13) 1.0582 1.07 1.07 calculate D2E/DX2 analyti! ! R16 R(12,14) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R17 R(13,17) 1.8361 1.3191 2.3504 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R19 R(15,17) 1.3903 1.3309 1.5086 calculate D2E/DX2 analyti! ! R20 R(15,22) 1.5263 1.5328 1.5382 calculate D2E/DX2 analyti! ! R21 R(17,18) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R22 R(17,23) 1.5225 1.5328 1.5216 calculate D2E/DX2 analyti! ! R23 R(19,22) 1.2584 1.2584 1.2584 calculate D2E/DX2 analyti! ! R24 R(20,23) 1.2584 1.2584 1.2584 calculate D2E/DX2 analyti! ! R25 R(21,22) 1.4576 1.4488 1.4482 calculate D2E/DX2 analyti! ! R26 R(21,23) 1.4749 1.4488 1.4586 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 121.2928 120.0688 123.2218 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 119.4186 120.0436 123.2852 calculate D2E/DX2 analyti! ! A3 A(3,1,5) 119.0443 119.8834 113.489 calculate D2E/DX2 analyti! ! A4 A(1,3,4) 122.8796 120.0688 124.291 calculate D2E/DX2 analyti! ! A5 A(1,3,7) 114.8759 119.8834 111.3403 calculate D2E/DX2 analyti! ! A6 A(4,3,7) 121.141 120.0436 124.364 calculate D2E/DX2 analyti! ! A7 A(1,5,6) 114.1482 120.3409 112.3735 calculate D2E/DX2 analyti! ! A8 A(1,5,9) 118.0589 119.2886 101.3117 calculate D2E/DX2 analyti! ! A9 A(1,5,15) 93.2425 82.5255 106.4994 calculate D2E/DX2 analyti! ! A10 A(6,5,9) 120.8395 120.3553 111.8082 calculate D2E/DX2 analyti! ! A11 A(6,5,15) 103.6796 101.9141 108.7919 calculate D2E/DX2 analyti! ! A12 A(9,5,15) 99.2926 86.7062 115.8172 calculate D2E/DX2 analyti! ! A13 A(3,7,8) 118.0856 120.3409 111.2482 calculate D2E/DX2 analyti! ! A14 A(3,7,12) 124.6068 119.2886 113.7523 calculate D2E/DX2 analyti! ! A15 A(3,7,17) 95.457 86.4813 108.6235 calculate D2E/DX2 analyti! ! A16 A(8,7,12) 113.3158 120.3553 109.3853 calculate D2E/DX2 analyti! ! A17 A(8,7,17) 115.0812 120.0298 112.6614 calculate D2E/DX2 analyti! ! A18 A(12,7,17) 80.1487 62.4654 100.8034 calculate D2E/DX2 analyti! ! A19 A(5,9,10) 106.6444 108.0614 104.2811 calculate D2E/DX2 analyti! ! A20 A(5,9,11) 114.8436 110.2656 116.2748 calculate D2E/DX2 analyti! ! A21 A(5,9,12) 106.9395 110.5385 106.3843 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 110.9047 109.6334 109.2543 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 111.616 109.722 111.5371 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 105.9072 108.6117 109.0547 calculate D2E/DX2 analyti! ! A25 A(7,12,9) 114.4754 110.5385 110.4817 calculate D2E/DX2 analyti! ! A26 A(7,12,13) 104.1425 108.0614 103.4722 calculate D2E/DX2 analyti! ! A27 A(7,12,14) 111.3281 110.2656 114.7521 calculate D2E/DX2 analyti! ! A28 A(9,12,13) 109.0091 109.722 110.9582 calculate D2E/DX2 analyti! ! A29 A(9,12,14) 107.0964 108.6117 107.3278 calculate D2E/DX2 analyti! ! A30 A(13,12,14) 110.7954 109.6334 109.8689 calculate D2E/DX2 analyti! ! A31 A(12,13,17) 96.1692 115.9363 78.7371 calculate D2E/DX2 analyti! ! A32 A(5,15,16) 67.2902 40.1845 104.8538 calculate D2E/DX2 analyti! ! A33 A(5,15,17) 112.0941 111.0188 111.23 calculate D2E/DX2 analyti! ! A34 A(5,15,22) 121.1846 122.7064 113.6702 calculate D2E/DX2 analyti! ! A35 A(16,15,17) 123.6103 126.3835 110.3247 calculate D2E/DX2 analyti! ! A36 A(16,15,22) 121.3585 126.3972 114.5173 calculate D2E/DX2 analyti! ! A37 A(17,15,22) 106.7276 107.2152 102.4018 calculate D2E/DX2 analyti! ! A38 A(7,17,15) 111.242 111.0835 107.8934 calculate D2E/DX2 analyti! ! A39 A(7,17,18) 77.661 41.4141 113.3995 calculate D2E/DX2 analyti! ! A40 A(7,17,23) 115.4252 121.4952 112.7219 calculate D2E/DX2 analyti! ! A41 A(13,17,15) 91.2407 87.0736 98.4849 calculate D2E/DX2 analyti! ! A42 A(13,17,18) 135.5152 108.0681 149.3432 calculate D2E/DX2 analyti! ! A43 A(13,17,23) 60.3982 70.8565 56.4776 calculate D2E/DX2 analyti! ! A44 A(15,17,18) 128.5206 126.3835 111.3072 calculate D2E/DX2 analyti! ! A45 A(15,17,23) 106.7903 107.2152 103.7044 calculate D2E/DX2 analyti! ! A46 A(18,17,23) 114.3791 126.3972 107.4235 calculate D2E/DX2 analyti! ! A47 A(22,21,23) 102.3845 101.1473 100.1951 calculate D2E/DX2 analyti! ! A48 A(15,22,19) 124.8486 124.2679 123.5906 calculate D2E/DX2 analyti! ! A49 A(15,22,21) 110.3107 111.4582 112.9537 calculate D2E/DX2 analyti! ! A50 A(19,22,21) 124.7515 124.2738 123.3648 calculate D2E/DX2 analyti! ! A51 A(17,23,20) 125.7173 124.2679 125.1907 calculate D2E/DX2 analyti! ! A52 A(17,23,21) 108.5925 111.4582 109.6174 calculate D2E/DX2 analyti! ! A53 A(20,23,21) 125.6752 124.2738 125.1914 calculate D2E/DX2 analyti! ! D1 D(2,1,3,4) -7.4778 11.3396 -16.786 calculate D2E/DX2 analyti! ! D2 D(2,1,3,7) -175.5734 -167.9138 163.9774 calculate D2E/DX2 analyti! ! D3 D(5,1,3,4) 166.811 -167.9138 163.9172 calculate D2E/DX2 analyti! ! D4 D(5,1,3,7) -1.2845 12.8327 -15.3194 calculate D2E/DX2 analyti! ! D5 D(2,1,5,6) 5.6818 4.2843 14.8384 calculate D2E/DX2 analyti! ! D6 D(2,1,5,9) -145.434 -174.2995 -104.6364 calculate D2E/DX2 analyti! ! D7 D(2,1,5,15) 112.2399 103.7504 133.8667 calculate D2E/DX2 analyti! ! D8 D(3,1,5,6) -168.7158 -176.4621 -165.8653 calculate D2E/DX2 analyti! ! D9 D(3,1,5,9) 40.1684 4.9542 74.6599 calculate D2E/DX2 analyti! ! D10 D(3,1,5,15) -62.1577 -76.996 -46.837 calculate D2E/DX2 analyti! ! D11 D(1,3,7,8) -173.9763 -176.4621 -166.3643 calculate D2E/DX2 analyti! ! D12 D(1,3,7,12) -18.013 4.9542 -42.2947 calculate D2E/DX2 analyti! ! D13 D(1,3,7,17) 63.7715 60.5149 69.0759 calculate D2E/DX2 analyti! ! D14 D(4,3,7,8) 17.7013 4.2843 14.3998 calculate D2E/DX2 analyti! ! D15 D(4,3,7,12) 173.6645 -174.2995 138.4694 calculate D2E/DX2 analyti! ! D16 D(4,3,7,17) -104.551 -118.7388 -110.16 calculate D2E/DX2 analyti! ! D17 D(1,5,9,10) 64.9165 82.7473 48.3082 calculate D2E/DX2 analyti! ! D18 D(1,5,9,11) -171.798 -157.4415 168.6496 calculate D2E/DX2 analyti! ! D19 D(1,5,9,12) -54.6207 -37.3331 -69.7057 calculate D2E/DX2 analyti! ! D20 D(6,5,9,10) -84.1959 -95.8362 -71.5693 calculate D2E/DX2 analyti! ! D21 D(6,5,9,11) 39.0896 23.975 48.7721 calculate D2E/DX2 analyti! ! D22 D(6,5,9,12) 156.2669 144.0834 170.4168 calculate D2E/DX2 analyti! ! D23 D(15,5,9,10) 163.6688 162.2797 163.0493 calculate D2E/DX2 analyti! ! D24 D(15,5,9,11) -73.0456 -77.9091 -76.6093 calculate D2E/DX2 analyti! ! D25 D(15,5,9,12) 44.1316 42.1993 45.0354 calculate D2E/DX2 analyti! ! D26 D(1,5,15,16) -59.7003 -62.8308 -57.3758 calculate D2E/DX2 analyti! ! D27 D(1,5,15,17) 58.8369 59.168 61.869 calculate D2E/DX2 analyti! ! D28 D(1,5,15,22) -173.6607 -172.257 176.8208 calculate D2E/DX2 analyti! ! D29 D(6,5,15,16) 56.1172 56.7076 63.9653 calculate D2E/DX2 analyti! ! D30 D(6,5,15,17) 174.6544 178.7065 -176.7899 calculate D2E/DX2 analyti! ! D31 D(6,5,15,22) -57.8432 -52.7186 -61.8382 calculate D2E/DX2 analyti! ! D32 D(9,5,15,16) -178.8222 177.0521 -169.1255 calculate D2E/DX2 analyti! ! D33 D(9,5,15,17) -60.2849 -60.949 -49.8807 calculate D2E/DX2 analyti! ! D34 D(9,5,15,22) 67.2174 67.6259 65.0711 calculate D2E/DX2 analyti! ! D35 D(3,7,12,9) 0.0239 -37.3331 41.4734 calculate D2E/DX2 analyti! ! D36 D(3,7,12,13) 118.9554 82.7473 160.2968 calculate D2E/DX2 analyti! ! D37 D(3,7,12,14) -121.61 -157.4415 -80.0142 calculate D2E/DX2 analyti! ! D38 D(8,7,12,9) 156.9876 144.0834 166.544 calculate D2E/DX2 analyti! ! D39 D(8,7,12,13) -84.0809 -95.8362 -74.6326 calculate D2E/DX2 analyti! ! D40 D(8,7,12,14) 35.3537 23.975 45.0565 calculate D2E/DX2 analyti! ! D41 D(17,7,12,9) -89.8298 -105.5076 -74.5775 calculate D2E/DX2 analyti! ! D42 D(17,7,12,13) 29.1017 14.5729 44.2459 calculate D2E/DX2 analyti! ! D43 D(17,7,12,14) 148.5363 134.3841 163.935 calculate D2E/DX2 analyti! ! D44 D(3,7,17,15) -58.5615 -59.8087 -50.4926 calculate D2E/DX2 analyti! ! D45 D(3,7,17,18) 68.2341 61.7911 73.271 calculate D2E/DX2 analyti! ! D46 D(3,7,17,23) 179.5714 172.7312 -164.3902 calculate D2E/DX2 analyti! ! D47 D(8,7,17,15) 176.9054 176.8913 -174.2122 calculate D2E/DX2 analyti! ! D48 D(8,7,17,18) -56.299 -61.5089 -50.4486 calculate D2E/DX2 analyti! ! D49 D(8,7,17,23) 55.0383 49.4312 71.8902 calculate D2E/DX2 analyti! ! D50 D(12,7,17,15) 65.6657 65.98 69.3101 calculate D2E/DX2 analyti! ! D51 D(12,7,17,18) -167.5386 -172.4202 -166.9263 calculate D2E/DX2 analyti! ! D52 D(12,7,17,23) -56.2013 -61.4801 -44.5875 calculate D2E/DX2 analyti! ! D53 D(5,9,12,7) 33.5583 51.5413 16.4054 calculate D2E/DX2 analyti! ! D54 D(5,9,12,13) -82.5943 -67.5379 -97.7607 calculate D2E/DX2 analyti! ! D55 D(5,9,12,14) 157.483 172.6366 142.1895 calculate D2E/DX2 analyti! ! D56 D(10,9,12,7) -82.7218 -67.5379 -96.7022 calculate D2E/DX2 analyti! ! D57 D(10,9,12,13) 161.1255 173.3829 149.1317 calculate D2E/DX2 analyti! ! D58 D(10,9,12,14) 41.2028 53.5574 29.082 calculate D2E/DX2 analyti! ! D59 D(11,9,12,7) 156.4798 172.6366 142.5421 calculate D2E/DX2 analyti! ! D60 D(11,9,12,13) 40.3271 53.5574 28.3761 calculate D2E/DX2 analyti! ! D61 D(11,9,12,14) -79.5956 -66.2681 -91.6737 calculate D2E/DX2 analyti! ! D62 D(7,12,13,17) -29.3284 -24.6098 -26.9567 calculate D2E/DX2 analyti! ! D63 D(9,12,13,17) 93.2669 95.982 91.5369 calculate D2E/DX2 analyti! ! D64 D(14,12,13,17) -149.1239 -144.8184 -149.938 calculate D2E/DX2 analyti! ! D65 D(12,13,17,15) -87.2046 -96.8028 -74.6007 calculate D2E/DX2 analyti! ! D66 D(12,13,17,18) 68.4467 30.6489 118.9403 calculate D2E/DX2 analyti! ! D67 D(12,13,17,23) 164.132 153.8409 -175.4659 calculate D2E/DX2 analyti! ! D68 D(5,15,17,7) -2.4121 1.5931 -12.1531 calculate D2E/DX2 analyti! ! D69 D(5,15,17,18) -93.3509 -42.821 -137.1738 calculate D2E/DX2 analyti! ! D70 D(5,15,17,23) 124.3454 136.4732 107.6167 calculate D2E/DX2 analyti! ! D71 D(16,15,17,7) 74.262 44.4141 103.7703 calculate D2E/DX2 analyti! ! D72 D(16,15,17,13) 141.6536 110.37 166.1121 calculate D2E/DX2 analyti! ! D73 D(16,15,17,18) -16.6768 0.0 -21.2504 calculate D2E/DX2 analyti! ! D74 D(16,15,17,23) -158.9805 179.2941 -136.4599 calculate D2E/DX2 analyti! ! D75 D(22,15,17,7) -137.2842 -134.8801 -133.9168 calculate D2E/DX2 analyti! ! D76 D(22,15,17,13) -69.8926 -68.9241 -71.575 calculate D2E/DX2 analyti! ! D77 D(22,15,17,18) 131.777 -179.2941 101.0625 calculate D2E/DX2 analyti! ! D78 D(22,15,17,23) -10.5267 0.0 -14.1469 calculate D2E/DX2 analyti! ! D79 D(5,15,22,19) 43.1232 41.845 50.3425 calculate D2E/DX2 analyti! ! D80 D(5,15,22,21) -133.5726 -138.0073 -126.2898 calculate D2E/DX2 analyti! ! D81 D(16,15,22,19) -37.6921 -7.2674 -70.1593 calculate D2E/DX2 analyti! ! D82 D(16,15,22,21) 145.6121 172.8804 113.2084 calculate D2E/DX2 analyti! ! D83 D(17,15,22,19) 172.9886 172.0267 170.4228 calculate D2E/DX2 analyti! ! D84 D(17,15,22,21) -3.7071 -7.8256 -6.2095 calculate D2E/DX2 analyti! ! D85 D(7,17,23,20) -35.5363 -42.8658 -32.6378 calculate D2E/DX2 analyti! ! D86 D(7,17,23,21) 145.8068 136.9864 147.6082 calculate D2E/DX2 analyti! ! D87 D(13,17,23,20) -78.1236 -91.4735 -57.8774 calculate D2E/DX2 analyti! ! D88 D(13,17,23,21) 103.2195 88.3787 122.3686 calculate D2E/DX2 analyti! ! D89 D(15,17,23,20) -159.7626 -172.0267 -149.0596 calculate D2E/DX2 analyti! ! D90 D(15,17,23,21) 21.5806 7.8256 31.1864 calculate D2E/DX2 analyti! ! D91 D(18,17,23,20) 51.9221 7.2674 93.0014 calculate D2E/DX2 analyti! ! D92 D(18,17,23,21) -126.7348 -172.8804 -86.7526 calculate D2E/DX2 analyti! ! D93 D(23,21,22,15) 16.3577 11.8171 24.2635 calculate D2E/DX2 analyti! ! D94 D(23,21,22,19) -160.342 -168.0351 -152.3776 calculate D2E/DX2 analyti! ! D95 D(22,21,23,17) -22.6669 -11.8171 -33.6456 calculate D2E/DX2 analyti! ! D96 D(22,21,23,20) 158.6755 168.0351 146.6004 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220735 -0.864198 0.111960 2 1 0 -1.938259 -1.351816 -0.514370 3 6 0 -0.781118 0.491584 -0.159705 4 1 0 -1.053673 1.023807 -1.047034 5 6 0 -0.574009 -1.621133 1.194527 6 1 0 -0.817928 -2.662890 1.206548 7 6 0 0.254780 0.974596 0.705934 8 1 0 0.549279 1.999339 0.616085 9 6 0 -0.240558 -0.886820 2.476796 10 1 0 -1.172445 -0.593643 2.913298 11 1 0 0.348910 -1.444709 3.174066 12 6 0 0.620640 0.347130 2.081692 13 1 0 1.627538 0.042341 1.967295 14 1 0 0.527593 1.061877 2.872500 15 6 0 1.098597 -1.569571 0.374562 16 1 0 0.357907 -2.052597 -0.227903 17 6 0 1.535816 -0.267349 0.159833 18 1 0 1.418665 0.339437 -0.713659 19 8 0 2.230327 -3.521181 1.383701 20 8 0 3.450451 0.933258 1.175288 21 8 0 3.468079 -1.493463 0.989439 22 6 0 2.283738 -2.342030 0.947445 23 6 0 2.895464 -0.143201 0.833534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.450934 2.205195 0.000000 4 H 2.221653 2.590330 1.070000 0.000000 5 C 1.470767 2.203188 2.518017 3.500054 0.000000 6 H 2.143751 2.436312 3.437835 4.327348 1.070000 7 C 2.431279 3.422098 1.433777 2.188005 2.768289 8 H 3.403959 4.323889 2.155257 2.507406 3.834604 9 C 2.560021 3.470660 3.023795 4.090113 1.514800 10 H 2.814787 3.593077 3.282408 4.279542 2.089984 11 H 3.489596 4.341006 4.017490 5.087091 2.191228 12 C 2.955980 4.021680 2.647574 3.612497 2.467449 13 H 3.518059 4.562592 3.244622 4.151909 2.865506 14 H 3.793020 4.835000 3.351452 4.226653 3.350771 15 C 2.438404 3.171768 2.840268 3.657705 1.863494 16 H 2.004971 2.417754 2.788347 3.482498 1.754404 17 C 2.820833 3.701327 2.458916 3.135134 2.711952 18 H 3.016093 3.764172 2.273556 2.586882 3.384635 19 O 4.537258 5.068129 5.249113 6.111468 3.392679 20 O 5.116786 6.092184 4.459087 5.023350 4.766714 21 O 4.811540 5.613377 4.828728 5.561485 4.049300 22 C 3.894015 4.576318 4.318389 5.142482 2.957610 23 C 4.240708 5.161635 3.860923 4.527044 3.788382 6 7 8 9 10 6 H 0.000000 7 C 3.825262 0.000000 8 H 4.894311 1.070000 0.000000 9 C 2.258609 2.616521 3.523634 0.000000 10 H 2.705635 3.060850 3.868472 1.070000 0.000000 11 H 2.591642 3.457395 4.294751 1.070000 1.762622 12 C 3.448996 1.555724 2.209726 1.555763 2.189012 13 H 3.725227 2.084369 2.611178 2.147723 3.023128 14 H 4.296478 2.185418 2.443504 2.131680 2.373298 15 C 2.358096 2.700856 3.619005 2.584351 3.543338 16 H 1.952612 3.169635 4.143322 3.005427 3.786511 17 C 3.517719 1.865934 2.513821 2.984555 3.875915 18 H 4.207554 1.942498 2.297678 3.799437 4.554042 19 O 3.171735 4.957234 5.821623 3.773591 4.742257 20 O 5.581426 3.230220 3.141025 4.316266 5.169456 21 O 4.447983 4.061648 4.567105 4.041563 5.103466 22 C 3.128964 3.895512 4.686750 3.290687 4.343574 23 C 4.503027 2.870360 3.184705 3.617721 4.590882 11 12 13 14 15 11 H 0.000000 12 C 2.116083 0.000000 13 H 2.302717 1.058218 0.000000 14 H 2.530977 1.070000 1.751778 0.000000 15 C 2.900836 2.610838 2.326981 3.672909 0.000000 16 H 3.455865 3.340949 3.289320 4.397868 1.070000 17 C 3.446814 2.215553 1.836094 3.184638 1.390342 18 H 4.409303 2.907041 2.705440 3.765164 2.220580 19 O 3.325188 4.247601 3.660961 5.110798 2.471428 20 O 4.389692 3.028687 2.178077 3.382332 3.526547 21 O 3.808436 3.562121 2.588916 4.326909 2.449145 22 C 3.083275 3.359165 2.675055 4.286778 1.526253 23 C 3.695531 2.640672 1.710987 3.349091 2.339640 16 17 18 19 20 16 H 0.000000 17 C 2.173688 0.000000 18 H 2.661389 1.070000 0.000000 19 O 2.874016 3.545085 4.467895 0.000000 20 O 4.521958 2.477586 2.837058 4.623221 0.000000 21 O 3.386403 2.434182 3.234217 2.408135 2.433891 22 C 2.274652 2.341799 3.270761 1.258400 3.484342 23 C 3.348378 1.522474 2.192642 3.486523 1.258400 21 22 23 21 O 0.000000 22 C 1.457564 0.000000 23 C 1.474924 2.285176 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291192 -0.800886 -0.693964 2 1 0 -2.876361 -1.445358 -1.316164 3 6 0 -2.332662 0.640796 -0.852223 4 1 0 -2.846883 1.122193 -1.657663 5 6 0 -1.333382 -1.387735 0.255438 6 1 0 -1.232626 -2.449963 0.175317 7 6 0 -1.421784 1.365856 -0.015381 8 1 0 -1.477221 2.434416 -0.017791 9 6 0 -1.123020 -0.685549 1.581070 10 1 0 -2.051240 -0.744893 2.110018 11 1 0 -0.320722 -1.073773 2.173100 12 6 0 -0.740586 0.787485 1.258091 13 1 0 0.294265 0.835521 1.042218 14 1 0 -0.975487 1.370551 2.123976 15 6 0 0.146164 -0.733691 -0.669647 16 1 0 -0.459926 -1.383178 -1.266071 17 6 0 0.125071 0.652351 -0.776865 18 1 0 -0.264762 1.253397 -1.571644 19 8 0 1.932195 -2.283939 0.047838 20 8 0 1.652792 2.327534 0.222265 21 8 0 2.418750 0.059556 -0.217516 22 6 0 1.565844 -1.121449 -0.265174 23 6 0 1.435726 1.158803 -0.190677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308474 0.8780554 0.6482225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3745165473 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) = 0.998404802893E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0021 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=1.23D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.67D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=3.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.71D-06 Max=8.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.39D-06 Max=1.75D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.83D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 39 RMS=5.14D-08 Max=5.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.72D-09 Max=8.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57258 -1.43861 -1.41693 -1.35590 -1.21535 Alpha occ. eigenvalues -- -1.19866 -1.19217 -0.95224 -0.90345 -0.89148 Alpha occ. eigenvalues -- -0.81347 -0.81265 -0.69570 -0.67906 -0.66480 Alpha occ. eigenvalues -- -0.63573 -0.63270 -0.60250 -0.57269 -0.56271 Alpha occ. eigenvalues -- -0.55487 -0.54789 -0.54268 -0.53543 -0.51844 Alpha occ. eigenvalues -- -0.49057 -0.46398 -0.45979 -0.44762 -0.44587 Alpha occ. eigenvalues -- -0.42993 -0.42611 -0.36914 -0.34901 Alpha virt. eigenvalues -- -0.02744 -0.00569 0.00879 0.03678 0.04442 Alpha virt. eigenvalues -- 0.06705 0.08716 0.10041 0.10920 0.11240 Alpha virt. eigenvalues -- 0.11940 0.12913 0.13083 0.13669 0.13967 Alpha virt. eigenvalues -- 0.14559 0.14741 0.15354 0.15486 0.15889 Alpha virt. eigenvalues -- 0.16354 0.16771 0.17174 0.17246 0.17524 Alpha virt. eigenvalues -- 0.18394 0.21056 0.21765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194707 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857774 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139698 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849262 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.035279 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867570 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083805 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861025 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.139194 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902607 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891319 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.912838 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908421 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.254240 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.819078 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.190847 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841064 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.273781 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.268851 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.226395 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.668289 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.674997 Mulliken charges: 1 1 C -0.194707 2 H 0.142226 3 C -0.139698 4 H 0.150738 5 C -0.035279 6 H 0.132430 7 C -0.083805 8 H 0.138975 9 C -0.139194 10 H 0.097393 11 H 0.108681 12 C -0.138958 13 H 0.087162 14 H 0.091579 15 C -0.254240 16 H 0.180922 17 C -0.190847 18 H 0.158936 19 O -0.273781 20 O -0.268851 21 O -0.226395 22 C 0.331711 23 C 0.325003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052480 3 C 0.011039 5 C 0.097151 7 C 0.055170 9 C 0.066880 12 C 0.039783 15 C -0.073318 17 C -0.031912 19 O -0.273781 20 O -0.268851 21 O -0.226395 22 C 0.331711 23 C 0.325003 APT charges: 1 1 C -0.194707 2 H 0.142226 3 C -0.139698 4 H 0.150738 5 C -0.035279 6 H 0.132430 7 C -0.083805 8 H 0.138975 9 C -0.139194 10 H 0.097393 11 H 0.108681 12 C -0.138958 13 H 0.087162 14 H 0.091579 15 C -0.254240 16 H 0.180922 17 C -0.190847 18 H 0.158936 19 O -0.273781 20 O -0.268851 21 O -0.226395 22 C 0.331711 23 C 0.325003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052480 3 C 0.011039 5 C 0.097151 7 C 0.055170 9 C 0.066880 12 C 0.039783 15 C -0.073318 17 C -0.031912 19 O -0.273781 20 O -0.268851 21 O -0.226395 22 C 0.331711 23 C 0.325003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1257 Y= -0.0804 Z= -1.1857 Tot= 5.2616 N-N= 4.713745165473D+02 E-N=-8.447216456924D+02 KE=-4.704628967755D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.603 -1.238 110.884 5.152 -2.178 41.304 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 0.019687431 0.098354532 0.009945660 2 1 -0.011514894 -0.006837817 -0.010441604 3 6 -0.034308834 -0.103582222 0.050468577 4 1 -0.010204079 0.009174499 -0.010282043 5 6 0.035428592 0.050018015 -0.003593732 6 1 -0.009044413 -0.024422796 0.012234262 7 6 0.027089111 -0.063904244 0.032554093 8 1 0.011221095 0.020001235 -0.004217031 9 6 0.008367640 0.023828074 -0.058223599 10 1 -0.028841980 0.012490633 0.019022917 11 1 0.014427482 -0.025002793 0.019823695 12 6 -0.099928645 0.012861718 0.013480698 13 1 0.031067175 -0.005470099 0.046048700 14 1 -0.002831127 0.026433558 0.024166274 15 6 -0.011327442 -0.073648234 0.027346716 16 1 0.026086468 -0.034000041 -0.054690901 17 6 0.033097088 0.077048009 -0.039746248 18 1 0.021274778 -0.004727540 -0.043462352 19 8 0.026053781 0.077670665 -0.027248821 20 8 -0.010762998 -0.081363801 -0.019770920 21 8 -0.065094109 0.023044193 0.007939761 22 6 -0.015132575 -0.039223019 0.019833818 23 6 0.045190451 0.031257474 -0.011187919 ------------------------------------------------------------------- Cartesian Forces: Max 0.103582222 RMS 0.038893873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085210394 RMS 0.019007136 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01514 -0.00917 -0.00101 0.00587 0.00783 Eigenvalues --- 0.00929 0.01103 0.01325 0.01539 0.01692 Eigenvalues --- 0.02102 0.02200 0.02369 0.02758 0.02935 Eigenvalues --- 0.03227 0.03464 0.03631 0.03918 0.04284 Eigenvalues --- 0.04383 0.04625 0.04917 0.05101 0.05409 Eigenvalues --- 0.06661 0.06800 0.07136 0.08529 0.08974 Eigenvalues --- 0.09729 0.10110 0.10225 0.10632 0.12051 Eigenvalues --- 0.13494 0.14629 0.15017 0.15964 0.18466 Eigenvalues --- 0.21696 0.23744 0.28093 0.28951 0.33222 Eigenvalues --- 0.33250 0.34975 0.36552 0.37622 0.39102 Eigenvalues --- 0.39753 0.40136 0.40147 0.40797 0.41260 Eigenvalues --- 0.42527 0.42669 0.44300 0.45357 0.51029 Eigenvalues --- 0.61932 0.93960 0.950381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D73 D72 D71 D74 1 0.50862 -0.26767 -0.20272 -0.19207 -0.18925 D54 D19 D82 D55 A32 1 -0.15351 0.14804 0.14528 -0.14485 -0.13747 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00000 0.00000 0.06706 -0.00101 2 R2 -0.05306 -0.05306 -0.00466 -0.00917 3 R3 0.05307 0.05307 -0.00667 -0.01514 4 R4 0.00000 0.00000 -0.00821 0.00587 5 R5 0.04740 0.04740 0.00038 0.00783 6 R6 0.00000 0.00000 -0.00123 0.00929 7 R7 -0.00748 -0.00748 0.00308 0.01103 8 R8 -0.16512 -0.16512 -0.00499 0.01325 9 R9 0.00000 0.00000 -0.00165 0.01539 10 R10 0.00926 0.00926 -0.00318 0.01692 11 R11 -0.18310 -0.18310 -0.00462 0.02102 12 R12 0.00000 0.00000 0.00421 0.02200 13 R13 0.00000 0.00000 -0.00222 0.02369 14 R14 0.00082 0.00082 -0.00058 0.02758 15 R15 -0.00107 -0.00107 0.00680 0.02935 16 R16 0.00000 0.00000 -0.00655 0.03227 17 R17 0.27610 0.27610 -0.00200 0.03464 18 R18 0.00000 0.00000 -0.00150 0.03631 19 R19 0.04855 0.04855 -0.00444 0.03918 20 R20 0.00153 0.00153 0.00340 0.04284 21 R21 0.00000 0.00000 -0.00372 0.04383 22 R22 -0.00335 -0.00335 0.00281 0.04625 23 R23 0.00000 0.00000 -0.00351 0.04917 24 R24 0.00000 0.00000 0.00620 0.05101 25 R25 0.00095 0.00095 0.00141 0.05409 26 R26 0.00272 0.00272 -0.00338 0.06661 27 A1 0.00731 0.00731 -0.00273 0.06800 28 A2 0.00746 0.00746 -0.00073 0.07136 29 A3 -0.01493 -0.01493 -0.00380 0.08529 30 A4 0.00988 0.00988 0.00501 0.08974 31 A5 -0.01933 -0.01933 -0.01094 0.09729 32 A6 0.00896 0.00896 -0.00780 0.10110 33 A7 -0.01511 -0.01511 0.01026 0.10225 34 A8 -0.03878 -0.03878 -0.00017 0.10632 35 A9 0.05317 0.05317 0.02588 0.12051 36 A10 -0.01804 -0.01804 -0.00325 0.13494 37 A11 0.01673 0.01673 0.01923 0.14629 38 A12 0.06792 0.06792 -0.01573 0.15017 39 A13 -0.01977 -0.01977 0.02089 0.15964 40 A14 -0.00625 -0.00625 -0.01101 0.18466 41 A15 0.04795 0.04795 0.02869 0.21696 42 A16 -0.02320 -0.02320 -0.01334 0.23744 43 A17 -0.01598 -0.01598 -0.02889 0.28093 44 A18 0.09009 0.09009 -0.01616 0.28951 45 A19 -0.00824 -0.00824 0.02632 0.33222 46 A20 0.01349 0.01349 -0.02884 0.33250 47 A21 -0.00953 -0.00953 -0.03928 0.34975 48 A22 -0.00060 -0.00060 0.03560 0.36552 49 A23 0.00353 0.00353 -0.01172 0.37622 50 A24 0.00140 0.00140 0.00770 0.39102 51 A25 -0.00065 -0.00065 0.01289 0.39753 52 A26 -0.01010 -0.01010 0.01017 0.40136 53 A27 0.01042 0.01042 -0.00155 0.40147 54 A28 0.00323 0.00323 0.01221 0.40797 55 A29 -0.00241 -0.00241 0.00289 0.41260 56 A30 -0.00059 -0.00059 0.02535 0.42527 57 A31 -0.09083 -0.09083 0.01781 0.42669 58 A32 0.15562 0.15562 -0.01747 0.44300 59 A33 0.00437 0.00437 0.01460 0.45357 60 A34 -0.01893 -0.01893 -0.01211 0.51029 61 A35 -0.03933 -0.03933 0.01401 0.61932 62 A36 -0.03036 -0.03036 -0.02045 0.93960 63 A37 -0.01295 -0.01295 -0.05250 0.95038 64 A38 -0.00801 -0.00801 0.000001000.00000 65 A39 0.17518 0.17518 0.000001000.00000 66 A40 -0.02047 -0.02047 0.000001000.00000 67 A41 0.02731 0.02731 0.000001000.00000 68 A42 0.09772 0.09772 0.000001000.00000 69 A43 -0.03828 -0.03828 0.000001000.00000 70 A44 -0.04663 -0.04663 0.000001000.00000 71 A45 -0.00956 -0.00956 0.000001000.00000 72 A46 -0.04240 -0.04240 0.000001000.00000 73 A47 -0.00281 -0.00281 0.000001000.00000 74 A48 -0.00173 -0.00173 0.000001000.00000 75 A49 0.00370 0.00370 0.000001000.00000 76 A50 -0.00238 -0.00238 0.000001000.00000 77 A51 0.00230 0.00230 0.000001000.00000 78 A52 -0.00468 -0.00468 0.000001000.00000 79 A53 0.00238 0.00238 0.000001000.00000 80 D1 -0.06936 -0.06936 0.000001000.00000 81 D2 -0.06755 -0.06755 0.000001000.00000 82 D3 -0.07093 -0.07093 0.000001000.00000 83 D4 -0.06913 -0.06913 0.000001000.00000 84 D5 0.03011 0.03011 0.000001000.00000 85 D6 0.17236 0.17236 0.000001000.00000 86 D7 0.07159 0.07159 0.000001000.00000 87 D8 0.03163 0.03163 0.000001000.00000 88 D9 0.17388 0.17388 0.000001000.00000 89 D10 0.07311 0.07311 0.000001000.00000 90 D11 0.02842 0.02842 0.000001000.00000 91 D12 -0.11859 -0.11859 0.000001000.00000 92 D13 0.02365 0.02365 0.000001000.00000 93 D14 0.02999 0.02999 0.000001000.00000 94 D15 -0.11703 -0.11703 0.000001000.00000 95 D16 0.02521 0.02521 0.000001000.00000 96 D17 -0.08796 -0.08796 0.000001000.00000 97 D18 -0.08599 -0.08599 0.000001000.00000 98 D19 -0.08287 -0.08287 0.000001000.00000 99 D20 0.06389 0.06389 0.000001000.00000 100 D21 0.06587 0.06587 0.000001000.00000 101 D22 0.06898 0.06898 0.000001000.00000 102 D23 0.00245 0.00245 0.000001000.00000 103 D24 0.00442 0.00442 0.000001000.00000 104 D25 0.00753 0.00753 0.000001000.00000 105 D26 0.01601 0.01601 0.000001000.00000 106 D27 0.00776 0.00776 0.000001000.00000 107 D28 -0.02575 -0.02575 0.000001000.00000 108 D29 0.01908 0.01908 0.000001000.00000 109 D30 0.01083 0.01083 0.000001000.00000 110 D31 -0.02268 -0.02268 0.000001000.00000 111 D32 0.03354 0.03354 0.000001000.00000 112 D33 0.02529 0.02529 0.000001000.00000 113 D34 -0.00822 -0.00822 0.000001000.00000 114 D35 0.19963 0.19963 0.000001000.00000 115 D36 0.19657 0.19657 0.000001000.00000 116 D37 0.19522 0.19522 0.000001000.00000 117 D38 0.05923 0.05923 0.000001000.00000 118 D39 0.05617 0.05617 0.000001000.00000 119 D40 0.05482 0.05482 0.000001000.00000 120 D41 0.07746 0.07746 0.000001000.00000 121 D42 0.07441 0.07441 0.000001000.00000 122 D43 0.07305 0.07305 0.000001000.00000 123 D44 0.02097 0.02097 0.000001000.00000 124 D45 0.02716 0.02716 0.000001000.00000 125 D46 0.05561 0.05561 0.000001000.00000 126 D47 0.02105 0.02105 0.000001000.00000 127 D48 0.02725 0.02725 0.000001000.00000 128 D49 0.05570 0.05570 0.000001000.00000 129 D50 0.00744 0.00744 0.000001000.00000 130 D51 0.01363 0.01363 0.000001000.00000 131 D52 0.04208 0.04208 0.000001000.00000 132 D53 -0.08517 -0.08517 0.000001000.00000 133 D54 -0.07428 -0.07428 0.000001000.00000 134 D55 -0.07398 -0.07398 0.000001000.00000 135 D56 -0.07151 -0.07151 0.000001000.00000 136 D57 -0.06062 -0.06062 0.000001000.00000 137 D58 -0.06031 -0.06031 0.000001000.00000 138 D59 -0.07366 -0.07366 0.000001000.00000 139 D60 -0.06277 -0.06277 0.000001000.00000 140 D61 -0.06247 -0.06247 0.000001000.00000 141 D62 -0.00449 -0.00449 0.000001000.00000 142 D63 -0.00934 -0.00934 0.000001000.00000 143 D64 -0.01066 -0.01066 0.000001000.00000 144 D65 0.05180 0.05180 0.000001000.00000 145 D66 0.21920 0.21920 0.000001000.00000 146 D67 0.07262 0.07262 0.000001000.00000 147 D68 -0.03199 -0.03199 0.000001000.00000 148 D69 -0.24153 -0.24153 0.000001000.00000 149 D70 -0.06999 -0.06999 0.000001000.00000 150 D71 0.15154 0.15154 0.000001000.00000 151 D72 0.14326 0.14326 0.000001000.00000 152 D73 -0.05801 -0.05801 0.000001000.00000 153 D74 0.11354 0.11354 0.000001000.00000 154 D75 0.00145 0.00145 0.000001000.00000 155 D76 -0.00684 -0.00684 0.000001000.00000 156 D77 -0.20810 -0.20810 0.000001000.00000 157 D78 -0.03655 -0.03655 0.000001000.00000 158 D79 0.01973 0.01973 0.000001000.00000 159 D80 0.02741 0.02741 0.000001000.00000 160 D81 -0.15387 -0.15387 0.000001000.00000 161 D82 -0.14619 -0.14619 0.000001000.00000 162 D83 -0.00428 -0.00428 0.000001000.00000 163 D84 0.00340 0.00340 0.000001000.00000 164 D85 0.02719 0.02719 0.000001000.00000 165 D86 0.02708 0.02708 0.000001000.00000 166 D87 0.08338 0.08338 0.000001000.00000 167 D88 0.08327 0.08327 0.000001000.00000 168 D89 0.05919 0.05919 0.000001000.00000 169 D90 0.05908 0.05908 0.000001000.00000 170 D91 0.20725 0.20725 0.000001000.00000 171 D92 0.20715 0.20715 0.000001000.00000 172 D93 0.03231 0.03231 0.000001000.00000 173 D94 0.03995 0.03995 0.000001000.00000 174 D95 -0.05594 -0.05594 0.000001000.00000 175 D96 -0.05604 -0.05604 0.000001000.00000 RFO step: Lambda0=6.655539153D-02 Lambda=-4.59079440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.06155493 RMS(Int)= 0.00324132 Iteration 2 RMS(Cart)= 0.00328073 RMS(Int)= 0.00120362 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00120359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01695 0.00000 0.01435 0.01435 2.03635 R2 2.74187 -0.08521 0.00000 -0.05853 -0.05779 2.68408 R3 2.77935 -0.00505 0.00000 -0.01314 -0.01302 2.76633 R4 2.02201 0.01569 0.00000 0.01465 0.01465 2.03666 R5 2.70945 0.01169 0.00000 0.01597 0.01659 2.72603 R6 2.02201 0.02598 0.00000 0.01684 0.01684 2.03885 R7 2.86256 -0.00609 0.00000 0.00649 0.00643 2.86899 R8 3.52149 0.02341 0.00000 0.06365 0.06147 3.58296 R9 2.02201 0.02260 0.00000 0.01656 0.01656 2.03857 R10 2.93989 -0.02387 0.00000 -0.01499 -0.01424 2.92566 R11 3.52610 0.02183 0.00000 -0.05744 -0.05822 3.46789 R12 2.02201 0.03630 0.00000 0.02402 0.02402 2.04603 R13 2.02201 0.03390 0.00000 0.02485 0.02485 2.04686 R14 2.93997 -0.02442 0.00000 -0.03588 -0.03552 2.90445 R15 1.99974 0.04197 0.00000 0.02566 0.02892 2.02866 R16 2.02201 0.03576 0.00000 0.02041 0.02041 2.04242 R17 3.46971 0.06185 0.00000 -0.12149 -0.12194 3.34777 R18 2.02201 0.02808 0.00000 0.02512 0.02512 2.04713 R19 2.62737 0.04763 0.00000 0.03236 0.03089 2.65826 R20 2.88420 -0.03178 0.00000 -0.03202 -0.03170 2.85250 R21 2.02201 0.03047 0.00000 0.03035 0.03035 2.05235 R22 2.87706 -0.00892 0.00000 -0.01213 -0.01296 2.86410 R23 2.37803 -0.08333 0.00000 -0.02537 -0.02537 2.35266 R24 2.37803 -0.07972 0.00000 -0.02650 -0.02650 2.35153 R25 2.75440 -0.03439 0.00000 -0.03170 -0.03069 2.72371 R26 2.78720 -0.04691 0.00000 -0.05113 -0.05078 2.73642 A1 2.11696 -0.00157 0.00000 0.01452 0.01514 2.13210 A2 2.08425 0.00001 0.00000 -0.01050 -0.00967 2.07458 A3 2.07772 0.00166 0.00000 -0.00607 -0.00780 2.06992 A4 2.14465 -0.01023 0.00000 -0.00192 -0.00124 2.14341 A5 2.00496 0.01656 0.00000 0.02984 0.02864 2.03360 A6 2.11431 -0.00509 0.00000 -0.02885 -0.02839 2.08592 A7 1.99226 0.01186 0.00000 0.03441 0.03428 2.02654 A8 2.06052 -0.01550 0.00000 -0.00552 -0.00558 2.05494 A9 1.62739 0.00407 0.00000 -0.04234 -0.04192 1.58547 A10 2.10905 -0.00518 0.00000 -0.00556 -0.00600 2.10305 A11 1.80955 -0.01002 0.00000 -0.01379 -0.01203 1.79752 A12 1.73298 0.02216 0.00000 0.00928 0.00668 1.73966 A13 2.06098 0.01279 0.00000 0.01118 0.01147 2.07245 A14 2.17480 -0.01411 0.00000 -0.02333 -0.02318 2.15162 A15 1.66604 -0.00560 0.00000 -0.02309 -0.02306 1.64298 A16 1.97773 -0.00510 0.00000 0.00766 0.00734 1.98507 A17 2.00855 -0.01328 0.00000 0.01291 0.01382 2.02236 A18 1.39886 0.03067 0.00000 0.01767 0.01602 1.41488 A19 1.86130 0.00171 0.00000 0.01264 0.01301 1.87431 A20 2.00440 -0.00692 0.00000 -0.02255 -0.02268 1.98172 A21 1.86645 0.00649 0.00000 0.00635 0.00564 1.87209 A22 1.93565 0.00004 0.00000 -0.00727 -0.00736 1.92829 A23 1.94807 -0.00456 0.00000 0.00920 0.00905 1.95712 A24 1.84843 0.00318 0.00000 0.00241 0.00278 1.85121 A25 1.99797 -0.00547 0.00000 -0.01673 -0.01865 1.97932 A26 1.81763 -0.00744 0.00000 -0.02414 -0.02603 1.79160 A27 1.94304 0.00538 0.00000 0.01834 0.01891 1.96195 A28 1.90257 0.00110 0.00000 -0.01882 -0.01689 1.88568 A29 1.86918 0.00478 0.00000 0.04512 0.04504 1.91422 A30 1.93374 0.00144 0.00000 -0.00732 -0.00759 1.92616 A31 1.67847 -0.00058 0.00000 0.05198 0.04842 1.72689 A32 1.17444 0.02246 0.00000 -0.05846 -0.05664 1.11780 A33 1.95641 -0.01646 0.00000 -0.01889 -0.01879 1.93762 A34 2.11507 0.01372 0.00000 0.00579 0.00573 2.12080 A35 2.15741 0.00319 0.00000 0.03158 0.02959 2.18699 A36 2.11811 -0.00499 0.00000 0.00766 0.00692 2.12502 A37 1.86275 -0.00716 0.00000 0.00549 0.00448 1.86723 A38 1.94154 -0.01471 0.00000 0.00886 0.00832 1.94986 A39 1.35544 0.02372 0.00000 -0.05649 -0.05484 1.30060 A40 2.01455 0.01581 0.00000 0.00164 0.00164 2.01620 A41 1.59245 -0.00291 0.00000 -0.08075 -0.08276 1.50969 A42 2.36519 0.00796 0.00000 0.04569 0.04106 2.40625 A43 1.05415 0.02294 0.00000 0.03837 0.04104 1.09518 A44 2.24311 -0.00634 0.00000 -0.00560 -0.00560 2.23750 A45 1.86384 -0.00525 0.00000 -0.00363 -0.00446 1.85938 A46 1.99629 -0.00267 0.00000 0.04027 0.03948 2.03577 A47 1.78695 0.03533 0.00000 0.04020 0.03865 1.82560 A48 2.17902 0.02993 0.00000 0.04915 0.04986 2.22888 A49 1.92528 -0.00671 0.00000 -0.00225 -0.00388 1.92140 A50 2.17732 -0.02294 0.00000 -0.04571 -0.04501 2.13231 A51 2.19418 0.03790 0.00000 0.02999 0.03154 2.22572 A52 1.89530 -0.01268 0.00000 0.01400 0.01091 1.90621 A53 2.19345 -0.02508 0.00000 -0.04384 -0.04232 2.15112 D1 -0.13051 0.00087 0.00000 0.10900 0.10959 -0.02092 D2 -3.06433 -0.00538 0.00000 0.11719 0.11811 -2.94622 D3 2.91140 0.00192 0.00000 0.08451 0.08472 2.99612 D4 -0.02242 -0.00432 0.00000 0.09271 0.09323 0.07082 D5 0.09917 -0.00519 0.00000 -0.06151 -0.06075 0.03842 D6 -2.53830 0.01288 0.00000 -0.10469 -0.10545 -2.64375 D7 1.95896 -0.01209 0.00000 -0.09074 -0.08925 1.86970 D8 -2.94465 -0.00613 0.00000 -0.03894 -0.03815 -2.98280 D9 0.70107 0.01194 0.00000 -0.08213 -0.08285 0.61822 D10 -1.08486 -0.01303 0.00000 -0.06818 -0.06665 -1.15151 D11 -3.03646 0.00364 0.00000 -0.01448 -0.01424 -3.05070 D12 -0.31439 -0.01553 0.00000 -0.02506 -0.02434 -0.33873 D13 1.11302 0.01795 0.00000 -0.01929 -0.02017 1.09285 D14 0.30895 -0.00175 0.00000 -0.00979 -0.00926 0.29968 D15 3.03102 -0.02092 0.00000 -0.02037 -0.01937 3.01165 D16 -1.82476 0.01256 0.00000 -0.01460 -0.01520 -1.83996 D17 1.13301 -0.00934 0.00000 -0.00138 -0.00077 1.13224 D18 -2.99844 -0.01259 0.00000 -0.01616 -0.01549 -3.01393 D19 -0.95331 -0.00826 0.00000 -0.02194 -0.02134 -0.97465 D20 -1.46950 0.00523 0.00000 -0.05942 -0.05950 -1.52900 D21 0.68224 0.00198 0.00000 -0.07420 -0.07422 0.60803 D22 2.72737 0.00631 0.00000 -0.07999 -0.08007 2.64730 D23 2.85656 0.00405 0.00000 -0.04662 -0.04685 2.80971 D24 -1.27489 0.00080 0.00000 -0.06140 -0.06156 -1.33645 D25 0.77024 0.00513 0.00000 -0.06718 -0.06742 0.70282 D26 -1.04197 -0.01370 0.00000 -0.03763 -0.03902 -1.08099 D27 1.02690 -0.00068 0.00000 -0.01148 -0.01169 1.01521 D28 -3.03095 -0.01589 0.00000 -0.01776 -0.01944 -3.05039 D29 0.97943 -0.00191 0.00000 -0.01677 -0.01711 0.96232 D30 3.04829 0.01111 0.00000 0.00938 0.01022 3.05851 D31 -1.00955 -0.00410 0.00000 0.00309 0.00246 -1.00709 D32 -3.12104 -0.00216 0.00000 -0.02414 -0.02539 3.13676 D33 -1.05217 0.01086 0.00000 0.00201 0.00194 -1.05023 D34 1.17317 -0.00435 0.00000 -0.00428 -0.00581 1.16735 D35 0.00042 0.01742 0.00000 -0.06902 -0.07003 -0.06961 D36 2.07616 0.01091 0.00000 -0.11701 -0.11599 1.96017 D37 -2.12250 0.01096 0.00000 -0.13061 -0.13101 -2.25351 D38 2.73995 0.00298 0.00000 -0.07797 -0.07835 2.66160 D39 -1.46749 -0.00353 0.00000 -0.12595 -0.12431 -1.59180 D40 0.61704 -0.00348 0.00000 -0.13956 -0.13933 0.47771 D41 -1.56783 0.00064 0.00000 -0.05697 -0.05674 -1.62457 D42 0.50792 -0.00587 0.00000 -0.10496 -0.10270 0.40522 D43 2.59245 -0.00582 0.00000 -0.11857 -0.11772 2.47472 D44 -1.02209 0.00886 0.00000 -0.02272 -0.02268 -1.04477 D45 1.19091 0.00943 0.00000 -0.04675 -0.04568 1.14523 D46 3.13411 0.01578 0.00000 -0.02621 -0.02465 3.10946 D47 3.08758 0.00303 0.00000 -0.02702 -0.02759 3.06000 D48 -0.98260 0.00361 0.00000 -0.05105 -0.05058 -1.03319 D49 0.96060 0.00995 0.00000 -0.03051 -0.02956 0.93104 D50 1.14608 -0.00473 0.00000 -0.04310 -0.04304 1.10304 D51 -2.92410 -0.00415 0.00000 -0.06713 -0.06604 -2.99014 D52 -0.98090 0.00219 0.00000 -0.04658 -0.04501 -1.02591 D53 0.58570 -0.00546 0.00000 0.07988 0.08017 0.66588 D54 -1.44154 0.00646 0.00000 0.13308 0.13382 -1.30772 D55 2.74860 0.00138 0.00000 0.12631 0.12659 2.87519 D56 -1.44377 -0.00892 0.00000 0.05601 0.05603 -1.38774 D57 2.81217 0.00300 0.00000 0.10920 0.10968 2.92185 D58 0.71913 -0.00207 0.00000 0.10243 0.10245 0.82157 D59 2.73109 -0.00838 0.00000 0.05811 0.05806 2.78915 D60 0.70384 0.00354 0.00000 0.11131 0.11171 0.81555 D61 -1.38920 -0.00153 0.00000 0.10454 0.10447 -1.28473 D62 -0.51188 0.00950 0.00000 0.09054 0.09121 -0.42067 D63 1.62781 -0.00061 0.00000 0.04729 0.04742 1.67523 D64 -2.60270 0.00674 0.00000 0.08659 0.08753 -2.51517 D65 -1.52201 0.00172 0.00000 -0.11201 -0.11296 -1.63496 D66 1.19462 -0.00444 0.00000 -0.22527 -0.23147 0.96315 D67 2.86464 0.00997 0.00000 -0.14915 -0.14718 2.71746 D68 -0.04210 0.00276 0.00000 0.05045 0.05061 0.00851 D69 -1.62928 -0.01467 0.00000 0.12127 0.11918 -1.51010 D70 2.17024 0.00919 0.00000 0.05586 0.05507 2.22530 D71 1.29612 0.02152 0.00000 -0.02425 -0.02405 1.27207 D72 2.47232 0.00390 0.00000 -0.03262 -0.03447 2.43785 D73 -0.29106 0.00409 0.00000 0.04657 0.04452 -0.24655 D74 -2.77473 0.02794 0.00000 -0.01884 -0.01959 -2.79432 D75 -2.39606 0.00398 0.00000 0.05343 0.05440 -2.34166 D76 -1.21986 -0.01364 0.00000 0.04506 0.04398 -1.17587 D77 2.29994 -0.01345 0.00000 0.12426 0.12297 2.42291 D78 -0.18372 0.01040 0.00000 0.05885 0.05886 -0.12486 D79 0.75264 0.01925 0.00000 0.05348 0.05446 0.80710 D80 -2.33128 0.01508 0.00000 0.03340 0.03355 -2.29774 D81 -0.65785 -0.01404 0.00000 0.12131 0.12035 -0.53750 D82 2.54141 -0.01820 0.00000 0.10123 0.09944 2.64085 D83 3.01922 -0.00015 0.00000 0.03655 0.03655 3.05578 D84 -0.06470 -0.00431 0.00000 0.01647 0.01565 -0.04906 D85 -0.62023 -0.02163 0.00000 -0.09959 -0.10017 -0.72039 D86 2.54481 -0.02755 0.00000 -0.10554 -0.10642 2.43838 D87 -1.36351 -0.00061 0.00000 -0.19033 -0.18923 -1.55275 D88 1.80152 -0.00653 0.00000 -0.19628 -0.19549 1.60603 D89 -2.78838 -0.00924 0.00000 -0.10944 -0.10867 -2.89705 D90 0.37665 -0.01516 0.00000 -0.11540 -0.11493 0.26172 D91 0.90621 0.01219 0.00000 -0.14767 -0.14735 0.75886 D92 -2.21194 0.00626 0.00000 -0.15363 -0.15361 -2.36555 D93 0.28550 0.00331 0.00000 -0.07823 -0.07880 0.20669 D94 -2.79850 -0.00298 0.00000 -0.10209 -0.10205 -2.90054 D95 -0.39561 0.00307 0.00000 0.11049 0.11214 -0.28347 D96 2.76941 -0.00391 0.00000 0.10330 0.10501 2.87442 Item Value Threshold Converged? Maximum Force 0.085210 0.000450 NO RMS Force 0.019007 0.000300 NO Maximum Displacement 0.301263 0.001800 NO RMS Displacement 0.061628 0.001200 NO Predicted change in Energy=-1.237238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183508 -0.870660 0.078627 2 1 0 -1.819395 -1.387495 -0.621181 3 6 0 -0.767003 0.471599 -0.126963 4 1 0 -1.044772 1.042316 -0.997986 5 6 0 -0.606295 -1.620114 1.195805 6 1 0 -0.831271 -2.674856 1.226700 7 6 0 0.273238 0.963575 0.742990 8 1 0 0.557678 2.001994 0.675823 9 6 0 -0.300549 -0.859788 2.473836 10 1 0 -1.243824 -0.516769 2.879835 11 1 0 0.237211 -1.446744 3.208354 12 6 0 0.627342 0.306922 2.099571 13 1 0 1.607285 -0.092433 1.918801 14 1 0 0.656403 1.022800 2.908773 15 6 0 1.104563 -1.572977 0.379933 16 1 0 0.329048 -2.087765 -0.174225 17 6 0 1.520483 -0.247936 0.156209 18 1 0 1.308591 0.387199 -0.698910 19 8 0 2.312099 -3.481581 1.392985 20 8 0 3.524925 0.929467 1.015866 21 8 0 3.427334 -1.439314 1.041241 22 6 0 2.281295 -2.310589 0.971329 23 6 0 2.898180 -0.118083 0.774416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077591 0.000000 3 C 1.420354 2.192718 0.000000 4 H 2.199505 2.577985 1.077755 0.000000 5 C 1.463879 2.197080 2.480082 3.477573 0.000000 6 H 2.167317 2.459340 3.425889 4.337301 1.078912 7 C 2.434729 3.430395 1.442554 2.185029 2.766599 8 H 3.411820 4.338357 2.177465 2.508080 3.839907 9 C 2.552794 3.487764 2.958771 4.028078 1.518202 10 H 2.824118 3.653295 3.200791 4.184241 2.111817 11 H 3.485040 4.347238 3.976534 5.052939 2.189044 12 C 2.958056 4.032378 2.632256 3.596058 2.460106 13 H 3.432259 4.457671 3.184419 4.102281 2.785044 14 H 3.870425 4.939603 3.397882 4.261120 3.393179 15 C 2.412323 3.096153 2.817800 3.654868 1.896023 16 H 1.957831 2.303466 2.784584 3.516159 1.723528 17 C 2.775855 3.613546 2.414646 3.094746 2.736205 18 H 2.897814 3.597204 2.154609 2.461085 3.359470 19 O 4.556722 5.050872 5.236292 6.119720 3.467127 20 O 5.127203 6.050619 4.465014 4.995044 4.857954 21 O 4.744455 5.504044 4.754867 5.506058 4.040637 22 C 3.856833 4.494869 4.270707 5.116922 2.977469 23 C 4.208404 5.080808 3.820180 4.476025 3.836015 6 7 8 9 10 6 H 0.000000 7 C 3.833027 0.000000 8 H 4.909743 1.078764 0.000000 9 C 2.265279 2.578703 3.487004 0.000000 10 H 2.749618 3.009818 3.800954 1.082713 0.000000 11 H 2.564540 3.448036 4.290711 1.083153 1.779394 12 C 3.432268 1.548191 2.214765 1.536967 2.188274 13 H 3.618628 2.068179 2.652036 2.129959 3.038499 14 H 4.326108 2.200213 2.440211 2.156169 2.445808 15 C 2.382983 2.693883 3.628643 2.620573 3.588873 16 H 1.911442 3.186703 4.183418 2.986059 3.777465 17 C 3.544946 1.835128 2.501836 3.010301 3.889962 18 H 4.202757 1.866344 2.249739 3.769697 4.487694 19 O 3.249498 4.933443 5.801889 3.855901 4.862657 20 O 5.657918 3.263294 3.173405 4.467813 5.320427 21 O 4.438095 3.976324 4.495672 4.035504 5.104042 22 C 3.144197 3.847672 4.653660 3.320883 4.391657 23 C 4.544277 2.839241 3.159493 3.697298 4.663468 11 12 13 14 15 11 H 0.000000 12 C 2.111148 0.000000 13 H 2.318234 1.073523 0.000000 14 H 2.522720 1.080802 1.768606 0.000000 15 C 2.961114 2.592087 2.193821 3.651566 0.000000 16 H 3.444007 3.315669 3.161645 4.391772 1.083293 17 C 3.521294 2.209576 1.771565 3.152461 1.406689 18 H 4.447236 2.881326 2.677998 3.720848 2.246735 19 O 3.426557 4.205999 3.501367 5.032733 2.475316 20 O 4.611121 3.155624 2.353064 3.438055 3.539037 21 O 3.856594 3.465452 2.428328 4.150631 2.418773 22 C 3.150998 3.295430 2.504437 4.183951 1.509476 23 C 3.843195 2.663338 1.725306 3.298887 2.342945 16 17 18 19 20 16 H 0.000000 17 C 2.216681 0.000000 18 H 2.712977 1.086059 0.000000 19 O 2.886410 3.551440 4.511154 0.000000 20 O 4.553420 2.478522 2.854233 4.590262 0.000000 21 O 3.390756 2.416349 3.294442 2.353365 2.370926 22 C 2.274469 2.344736 3.318721 1.244976 3.470815 23 C 3.373427 1.515615 2.225487 3.469760 1.244374 21 22 23 21 O 0.000000 22 C 1.441324 0.000000 23 C 1.448051 2.286133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282678 -0.687219 -0.773712 2 1 0 -2.805794 -1.282986 -1.503517 3 6 0 -2.277627 0.732376 -0.819871 4 1 0 -2.777298 1.293299 -1.592690 5 6 0 -1.425638 -1.359536 0.204251 6 1 0 -1.342923 -2.430787 0.106115 7 6 0 -1.346378 1.401899 0.055043 8 1 0 -1.370759 2.478874 0.112164 9 6 0 -1.237025 -0.692761 1.555093 10 1 0 -2.200379 -0.684486 2.049205 11 1 0 -0.495844 -1.178731 2.177752 12 6 0 -0.708227 0.726441 1.293354 13 1 0 0.325176 0.649737 1.012917 14 1 0 -0.811754 1.324111 2.187897 15 6 0 0.127531 -0.729190 -0.681884 16 1 0 -0.517246 -1.379727 -1.260319 17 6 0 0.135296 0.675911 -0.748248 18 1 0 -0.318056 1.315287 -1.500043 19 8 0 1.902854 -2.310129 0.008079 20 8 0 1.795824 2.276383 0.159613 21 8 0 2.367661 -0.006937 -0.124543 22 6 0 1.509672 -1.157975 -0.252529 23 6 0 1.469102 1.126866 -0.187276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411371 0.8780156 0.6499085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3801730520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.010877 0.004074 0.017327 Ang= -2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.875132439215E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0019 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 0.001434782 0.078570629 0.013923573 2 1 -0.010157852 -0.003650322 -0.007655329 3 6 -0.033245414 -0.072238659 0.035688500 4 1 -0.008294740 0.006945493 -0.007591163 5 6 0.033819832 0.042283994 0.005190076 6 1 -0.009038980 -0.016655606 0.011442600 7 6 0.022251249 -0.058343835 0.030831250 8 1 0.007934371 0.013801825 -0.004097991 9 6 0.005201863 0.010808896 -0.044414402 10 1 -0.020722327 0.010337797 0.012936710 11 1 0.007550495 -0.019634033 0.015488006 12 6 -0.083252657 0.021693523 0.020298674 13 1 0.024753886 -0.004624307 0.052911186 14 1 -0.001559635 0.019071546 0.017923967 15 6 -0.013125550 -0.062108037 0.019130397 16 1 0.035241747 -0.030548245 -0.050911299 17 6 0.023301943 0.069410006 -0.052970808 18 1 0.029522968 -0.012735352 -0.041147934 19 8 0.015691438 0.054421807 -0.017813392 20 8 -0.010395940 -0.056557044 -0.007462595 21 8 -0.042771756 0.015938217 0.001087260 22 6 -0.009690120 -0.026288851 0.012317755 23 6 0.035550397 0.020100558 -0.015105037 ------------------------------------------------------------------- Cartesian Forces: Max 0.083252657 RMS 0.031892912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064140136 RMS 0.015653401 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01437 -0.00637 -0.00266 0.00590 0.00784 Eigenvalues --- 0.00939 0.01097 0.01338 0.01531 0.01658 Eigenvalues --- 0.02108 0.02191 0.02378 0.02742 0.02943 Eigenvalues --- 0.03225 0.03463 0.03625 0.03921 0.04274 Eigenvalues --- 0.04371 0.04608 0.04916 0.05096 0.05406 Eigenvalues --- 0.06659 0.06796 0.07135 0.08528 0.08981 Eigenvalues --- 0.09729 0.10110 0.10194 0.10622 0.11955 Eigenvalues --- 0.13468 0.14603 0.15002 0.15856 0.18439 Eigenvalues --- 0.21647 0.23719 0.28058 0.28924 0.33149 Eigenvalues --- 0.33214 0.34956 0.36499 0.37604 0.39102 Eigenvalues --- 0.39745 0.40133 0.40147 0.40786 0.41259 Eigenvalues --- 0.42507 0.42661 0.44286 0.45342 0.50990 Eigenvalues --- 0.61897 0.93957 0.950711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D73 D74 D72 D71 1 0.51200 -0.31400 -0.20374 -0.20014 -0.19894 D82 A32 D81 D19 D5 1 0.16659 -0.14552 0.14341 0.13119 0.12594 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00157 0.00157 0.07734 -0.00266 2 R2 -0.06192 -0.06192 -0.00081 -0.00637 3 R3 0.05857 0.05857 -0.00102 -0.01437 4 R4 0.00160 0.00160 -0.00736 0.00590 5 R5 0.05063 0.05063 0.00022 0.00784 6 R6 0.00184 0.00184 -0.00206 0.00939 7 R7 -0.00962 -0.00962 0.00221 0.01097 8 R8 -0.16731 -0.16731 -0.00707 0.01338 9 R9 0.00181 0.00181 -0.00043 0.01531 10 R10 0.01190 0.01190 -0.00430 0.01658 11 R11 -0.20564 -0.20564 -0.00607 0.02108 12 R12 0.00263 0.00263 -0.00455 0.02191 13 R13 0.00272 0.00272 -0.00048 0.02378 14 R14 -0.00089 -0.00089 0.00159 0.02742 15 R15 -0.00092 -0.00092 0.00566 0.02943 16 R16 0.00223 0.00223 -0.00739 0.03225 17 R17 0.28162 0.28162 -0.00286 0.03463 18 R18 0.00275 0.00275 -0.00053 0.03625 19 R19 0.05049 0.05049 -0.00483 0.03921 20 R20 -0.00386 -0.00386 0.00102 0.04274 21 R21 0.00332 0.00332 -0.00569 0.04371 22 R22 -0.00512 -0.00512 0.00139 0.04608 23 R23 -0.00278 -0.00278 -0.00389 0.04916 24 R24 -0.00290 -0.00290 0.00813 0.05096 25 R25 -0.00203 -0.00203 0.00158 0.05406 26 R26 0.00110 0.00110 -0.00309 0.06659 27 A1 0.00869 0.00869 -0.00252 0.06796 28 A2 0.00280 0.00280 0.00058 0.07135 29 A3 -0.01308 -0.01308 -0.00684 0.08528 30 A4 0.01106 0.01106 0.00776 0.08981 31 A5 -0.01981 -0.01981 -0.01220 0.09729 32 A6 0.00451 0.00451 -0.00695 0.10110 33 A7 -0.01821 -0.01821 0.01102 0.10194 34 A8 -0.03427 -0.03427 0.00280 0.10622 35 A9 0.05319 0.05319 0.03204 0.11955 36 A10 -0.01328 -0.01328 0.00080 0.13468 37 A11 0.01218 0.01218 0.01458 0.14603 38 A12 0.07363 0.07363 -0.01195 0.15002 39 A13 -0.01867 -0.01867 0.01934 0.15856 40 A14 -0.00434 -0.00434 -0.00878 0.18439 41 A15 0.04876 0.04876 0.02157 0.21647 42 A16 -0.02969 -0.02969 -0.00892 0.23719 43 A17 -0.02009 -0.02009 -0.02028 0.28058 44 A18 0.09989 0.09989 -0.01287 0.28924 45 A19 -0.00719 -0.00719 -0.02743 0.33149 46 A20 0.01622 0.01622 -0.01291 0.33214 47 A21 -0.01402 -0.01402 -0.02989 0.34956 48 A22 0.00072 0.00072 0.02900 0.36499 49 A23 0.00779 0.00779 -0.00643 0.37604 50 A24 -0.00329 -0.00329 0.00194 0.39102 51 A25 0.00448 0.00448 0.00862 0.39745 52 A26 -0.01339 -0.01339 0.00514 0.40133 53 A27 0.01010 0.01010 -0.00046 0.40147 54 A28 -0.00504 -0.00504 0.00929 0.40786 55 A29 0.00091 0.00091 0.00191 0.41259 56 A30 0.00151 0.00151 0.02109 0.42507 57 A31 -0.09233 -0.09233 0.01274 0.42661 58 A32 0.15156 0.15156 -0.01085 0.44286 59 A33 0.00188 0.00188 0.01033 0.45342 60 A34 -0.01476 -0.01476 -0.00641 0.50990 61 A35 -0.03018 -0.03018 0.01435 0.61897 62 A36 -0.03128 -0.03128 -0.01377 0.93957 63 A37 -0.00938 -0.00938 -0.03509 0.95071 64 A38 -0.00533 -0.00533 0.000001000.00000 65 A39 0.18340 0.18340 0.000001000.00000 66 A40 -0.02534 -0.02534 0.000001000.00000 67 A41 0.01995 0.01995 0.000001000.00000 68 A42 0.12453 0.12453 0.000001000.00000 69 A43 -0.04142 -0.04142 0.000001000.00000 70 A44 -0.03883 -0.03883 0.000001000.00000 71 A45 -0.00820 -0.00820 0.000001000.00000 72 A46 -0.04799 -0.04799 0.000001000.00000 73 A47 0.00530 0.00530 0.000001000.00000 74 A48 0.00473 0.00473 0.000001000.00000 75 A49 0.00130 0.00130 0.000001000.00000 76 A50 -0.00632 -0.00632 0.000001000.00000 77 A51 0.00649 0.00649 0.000001000.00000 78 A52 -0.00489 -0.00489 0.000001000.00000 79 A53 -0.00162 -0.00162 0.000001000.00000 80 D1 -0.07123 -0.07123 0.000001000.00000 81 D2 -0.04921 -0.04921 0.000001000.00000 82 D3 -0.08604 -0.08604 0.000001000.00000 83 D4 -0.06402 -0.06402 0.000001000.00000 84 D5 0.01719 0.01719 0.000001000.00000 85 D6 0.16361 0.16361 0.000001000.00000 86 D7 0.05540 0.05540 0.000001000.00000 87 D8 0.03103 0.03103 0.000001000.00000 88 D9 0.17745 0.17745 0.000001000.00000 89 D10 0.06924 0.06924 0.000001000.00000 90 D11 0.02370 0.02370 0.000001000.00000 91 D12 -0.12901 -0.12901 0.000001000.00000 92 D13 0.02238 0.02238 0.000001000.00000 93 D14 0.04396 0.04396 0.000001000.00000 94 D15 -0.10875 -0.10875 0.000001000.00000 95 D16 0.04264 0.04264 0.000001000.00000 96 D17 -0.09516 -0.09516 0.000001000.00000 97 D18 -0.08887 -0.08887 0.000001000.00000 98 D19 -0.09274 -0.09274 0.000001000.00000 99 D20 0.05963 0.05963 0.000001000.00000 100 D21 0.06592 0.06592 0.000001000.00000 101 D22 0.06205 0.06205 0.000001000.00000 102 D23 -0.00138 -0.00138 0.000001000.00000 103 D24 0.00491 0.00491 0.000001000.00000 104 D25 0.00104 0.00104 0.000001000.00000 105 D26 0.01396 0.01396 0.000001000.00000 106 D27 0.00395 0.00395 0.000001000.00000 107 D28 -0.02213 -0.02213 0.000001000.00000 108 D29 0.01092 0.01092 0.000001000.00000 109 D30 0.00091 0.00091 0.000001000.00000 110 D31 -0.02517 -0.02517 0.000001000.00000 111 D32 0.03020 0.03020 0.000001000.00000 112 D33 0.02019 0.02019 0.000001000.00000 113 D34 -0.00589 -0.00589 0.000001000.00000 114 D35 0.20134 0.20134 0.000001000.00000 115 D36 0.18950 0.18950 0.000001000.00000 116 D37 0.18821 0.18821 0.000001000.00000 117 D38 0.05755 0.05755 0.000001000.00000 118 D39 0.04571 0.04571 0.000001000.00000 119 D40 0.04442 0.04442 0.000001000.00000 120 D41 0.07591 0.07591 0.000001000.00000 121 D42 0.06407 0.06407 0.000001000.00000 122 D43 0.06278 0.06278 0.000001000.00000 123 D44 0.01220 0.01220 0.000001000.00000 124 D45 0.02415 0.02415 0.000001000.00000 125 D46 0.04704 0.04704 0.000001000.00000 126 D47 0.01170 0.01170 0.000001000.00000 127 D48 0.02366 0.02366 0.000001000.00000 128 D49 0.04654 0.04654 0.000001000.00000 129 D50 -0.00065 -0.00065 0.000001000.00000 130 D51 0.01131 0.01131 0.000001000.00000 131 D52 0.03419 0.03419 0.000001000.00000 132 D53 -0.08432 -0.08432 0.000001000.00000 133 D54 -0.06738 -0.06738 0.000001000.00000 134 D55 -0.06670 -0.06670 0.000001000.00000 135 D56 -0.07124 -0.07124 0.000001000.00000 136 D57 -0.05430 -0.05430 0.000001000.00000 137 D58 -0.05362 -0.05362 0.000001000.00000 138 D59 -0.07449 -0.07449 0.000001000.00000 139 D60 -0.05756 -0.05756 0.000001000.00000 140 D61 -0.05687 -0.05687 0.000001000.00000 141 D62 -0.00318 -0.00318 0.000001000.00000 142 D63 -0.00710 -0.00710 0.000001000.00000 143 D64 -0.00821 -0.00821 0.000001000.00000 144 D65 0.04105 0.04105 0.000001000.00000 145 D66 0.20668 0.20668 0.000001000.00000 146 D67 0.05123 0.05123 0.000001000.00000 147 D68 -0.02301 -0.02301 0.000001000.00000 148 D69 -0.24745 -0.24745 0.000001000.00000 149 D70 -0.06468 -0.06468 0.000001000.00000 150 D71 0.16045 0.16045 0.000001000.00000 151 D72 0.15363 0.15363 0.000001000.00000 152 D73 -0.06399 -0.06399 0.000001000.00000 153 D74 0.11878 0.11878 0.000001000.00000 154 D75 0.00319 0.00319 0.000001000.00000 155 D76 -0.00364 -0.00364 0.000001000.00000 156 D77 -0.22126 -0.22126 0.000001000.00000 157 D78 -0.03849 -0.03849 0.000001000.00000 158 D79 0.02178 0.02178 0.000001000.00000 159 D80 0.03106 0.03106 0.000001000.00000 160 D81 -0.14861 -0.14861 0.000001000.00000 161 D82 -0.13933 -0.13933 0.000001000.00000 162 D83 0.00177 0.00177 0.000001000.00000 163 D84 0.01105 0.01105 0.000001000.00000 164 D85 0.02129 0.02129 0.000001000.00000 165 D86 0.02309 0.02309 0.000001000.00000 166 D87 0.06358 0.06358 0.000001000.00000 167 D88 0.06538 0.06538 0.000001000.00000 168 D89 0.05224 0.05224 0.000001000.00000 169 D90 0.05404 0.05404 0.000001000.00000 170 D91 0.20888 0.20888 0.000001000.00000 171 D92 0.21068 0.21068 0.000001000.00000 172 D93 0.02336 0.02336 0.000001000.00000 173 D94 0.03177 0.03177 0.000001000.00000 174 D95 -0.04820 -0.04820 0.000001000.00000 175 D96 -0.04659 -0.04659 0.000001000.00000 RFO step: Lambda0=7.602031166D-02 Lambda=-3.62788611D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.06685436 RMS(Int)= 0.00589526 Iteration 2 RMS(Cart)= 0.00478419 RMS(Int)= 0.00155804 Iteration 3 RMS(Cart)= 0.00003101 RMS(Int)= 0.00155771 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00155771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03635 0.01272 0.00000 0.01132 0.01132 2.04767 R2 2.68408 -0.06354 0.00000 -0.03288 -0.03201 2.65207 R3 2.76633 0.00140 0.00000 -0.01842 -0.01853 2.74780 R4 2.03666 0.01195 0.00000 0.01197 0.01197 2.04863 R5 2.72603 0.01237 0.00000 0.00008 0.00118 2.72721 R6 2.03885 0.01849 0.00000 0.01327 0.01327 2.05211 R7 2.86899 -0.00622 0.00000 0.01127 0.01064 2.87963 R8 3.58296 0.03515 0.00000 0.04497 0.04247 3.62544 R9 2.03857 0.01563 0.00000 0.01224 0.01224 2.05080 R10 2.92566 -0.01620 0.00000 -0.01910 -0.01792 2.90773 R11 3.46789 0.03345 0.00000 0.06365 0.06300 3.53089 R12 2.04603 0.02618 0.00000 0.01923 0.01923 2.06526 R13 2.04686 0.02489 0.00000 0.01995 0.01995 2.06682 R14 2.90445 -0.01858 0.00000 -0.03212 -0.03216 2.87229 R15 2.02866 0.03330 0.00000 0.02575 0.02948 2.05815 R16 2.04242 0.02601 0.00000 0.01572 0.01572 2.05814 R17 3.34777 0.06414 0.00000 -0.13141 -0.13206 3.21571 R18 2.04713 0.01533 0.00000 0.02062 0.02062 2.06775 R19 2.65826 0.03846 0.00000 0.02368 0.02257 2.68082 R20 2.85250 -0.02395 0.00000 -0.01799 -0.01759 2.83490 R21 2.05235 0.01919 0.00000 0.01843 0.01843 2.07078 R22 2.86410 -0.00622 0.00000 -0.01870 -0.01960 2.84450 R23 2.35266 -0.05683 0.00000 -0.01789 -0.01789 2.33477 R24 2.35153 -0.05430 0.00000 -0.01942 -0.01942 2.33211 R25 2.72371 -0.02105 0.00000 -0.02682 -0.02575 2.69796 R26 2.73642 -0.02992 0.00000 -0.03219 -0.03189 2.70453 A1 2.13210 -0.00184 0.00000 0.01032 0.01124 2.14334 A2 2.07458 0.00171 0.00000 -0.00289 -0.00175 2.07283 A3 2.06992 0.00015 0.00000 -0.00908 -0.01126 2.05866 A4 2.14341 -0.00778 0.00000 -0.00316 -0.00269 2.14072 A5 2.03360 0.01110 0.00000 0.02726 0.02623 2.05983 A6 2.08592 -0.00230 0.00000 -0.01835 -0.01822 2.06770 A7 2.02654 0.01025 0.00000 0.04418 0.04471 2.07125 A8 2.05494 -0.01336 0.00000 -0.02118 -0.02106 2.03387 A9 1.58547 0.00740 0.00000 -0.03095 -0.03085 1.55462 A10 2.10305 -0.00563 0.00000 -0.01353 -0.01384 2.08921 A11 1.79752 -0.00799 0.00000 -0.00845 -0.00654 1.79098 A12 1.73966 0.01913 0.00000 0.01844 0.01588 1.75554 A13 2.07245 0.00793 0.00000 0.00952 0.00973 2.08219 A14 2.15162 -0.00919 0.00000 -0.02111 -0.02204 2.12957 A15 1.64298 0.00042 0.00000 -0.02652 -0.02673 1.61626 A16 1.98507 -0.00588 0.00000 0.01416 0.01503 2.00011 A17 2.02236 -0.01261 0.00000 0.02310 0.02450 2.04686 A18 1.41488 0.02683 0.00000 -0.00649 -0.00890 1.40598 A19 1.87431 -0.00045 0.00000 0.00863 0.00927 1.88358 A20 1.98172 -0.00454 0.00000 -0.01950 -0.01941 1.96231 A21 1.87209 0.00605 0.00000 0.00245 0.00099 1.87308 A22 1.92829 -0.00001 0.00000 -0.01052 -0.01081 1.91748 A23 1.95712 -0.00295 0.00000 0.00826 0.00862 1.96574 A24 1.85121 0.00192 0.00000 0.01097 0.01138 1.86259 A25 1.97932 -0.00518 0.00000 -0.02728 -0.03095 1.94837 A26 1.79160 -0.00503 0.00000 -0.01055 -0.01189 1.77971 A27 1.96195 0.00454 0.00000 0.01657 0.01873 1.98068 A28 1.88568 -0.00001 0.00000 -0.02326 -0.02106 1.86461 A29 1.91422 0.00471 0.00000 0.05044 0.05071 1.96493 A30 1.92616 0.00024 0.00000 -0.01283 -0.01372 1.91244 A31 1.72689 0.00167 0.00000 0.07407 0.07070 1.79759 A32 1.11780 0.02556 0.00000 -0.03355 -0.03232 1.08548 A33 1.93762 -0.01448 0.00000 -0.00843 -0.00828 1.92934 A34 2.12080 0.00826 0.00000 -0.01364 -0.01388 2.10693 A35 2.18699 0.00254 0.00000 0.02438 0.02318 2.21017 A36 2.12502 -0.00556 0.00000 0.00872 0.00823 2.13326 A37 1.86723 -0.00481 0.00000 -0.00118 -0.00218 1.86505 A38 1.94986 -0.01410 0.00000 -0.00789 -0.00832 1.94154 A39 1.30060 0.02596 0.00000 -0.08534 -0.08322 1.21738 A40 2.01620 0.01114 0.00000 -0.00263 -0.00232 2.01387 A41 1.50969 -0.00173 0.00000 -0.08460 -0.08680 1.42289 A42 2.40625 0.00709 0.00000 -0.00255 -0.01303 2.39322 A43 1.09518 0.01954 0.00000 0.05180 0.05489 1.15007 A44 2.23750 -0.00556 0.00000 -0.00237 -0.00665 2.23086 A45 1.85938 -0.00328 0.00000 0.00331 0.00193 1.86131 A46 2.03577 -0.00392 0.00000 0.05841 0.05774 2.09351 A47 1.82560 0.02761 0.00000 0.03083 0.02834 1.85394 A48 2.22888 0.02304 0.00000 0.03718 0.03793 2.26681 A49 1.92140 -0.00615 0.00000 -0.00004 -0.00196 1.91945 A50 2.13231 -0.01675 0.00000 -0.03616 -0.03540 2.09691 A51 2.22572 0.02906 0.00000 0.02695 0.02878 2.25450 A52 1.90621 -0.01144 0.00000 0.01019 0.00656 1.91276 A53 2.15112 -0.01755 0.00000 -0.03714 -0.03533 2.11579 D1 -0.02092 0.00004 0.00000 0.13720 0.13797 0.11705 D2 -2.94622 -0.00515 0.00000 0.10893 0.10948 -2.83675 D3 2.99612 0.00034 0.00000 0.12140 0.12212 3.11824 D4 0.07082 -0.00485 0.00000 0.09313 0.09362 0.16443 D5 0.03842 -0.00547 0.00000 -0.07693 -0.07641 -0.03799 D6 -2.64375 0.01495 0.00000 -0.09410 -0.09477 -2.73852 D7 1.86970 -0.00917 0.00000 -0.09580 -0.09441 1.77530 D8 -2.98280 -0.00551 0.00000 -0.06264 -0.06219 -3.04499 D9 0.61822 0.01491 0.00000 -0.07982 -0.08055 0.53767 D10 -1.15151 -0.00920 0.00000 -0.08151 -0.08019 -1.23170 D11 -3.05070 0.00398 0.00000 -0.02151 -0.02066 -3.07136 D12 -0.33873 -0.01692 0.00000 -0.01070 -0.00929 -0.34801 D13 1.09285 0.01563 0.00000 -0.03538 -0.03609 1.05676 D14 0.29968 -0.00023 0.00000 -0.05054 -0.04968 0.25000 D15 3.01165 -0.02113 0.00000 -0.03973 -0.03830 2.97335 D16 -1.83996 0.01141 0.00000 -0.06441 -0.06510 -1.90506 D17 1.13224 -0.01168 0.00000 -0.02913 -0.02844 1.10379 D18 -3.01393 -0.01496 0.00000 -0.04894 -0.04800 -3.06192 D19 -0.97465 -0.01127 0.00000 -0.04496 -0.04440 -1.01905 D20 -1.52900 0.00548 0.00000 -0.06266 -0.06297 -1.59197 D21 0.60803 0.00220 0.00000 -0.08247 -0.08252 0.52550 D22 2.64730 0.00589 0.00000 -0.07849 -0.07892 2.56837 D23 2.80971 0.00427 0.00000 -0.05954 -0.06013 2.74958 D24 -1.33645 0.00100 0.00000 -0.07935 -0.07969 -1.41614 D25 0.70282 0.00468 0.00000 -0.07537 -0.07609 0.62673 D26 -1.08099 -0.01338 0.00000 -0.03501 -0.03606 -1.11704 D27 1.01521 -0.00147 0.00000 -0.01017 -0.01135 1.00385 D28 -3.05039 -0.01623 0.00000 -0.03374 -0.03582 -3.08621 D29 0.96232 -0.00188 0.00000 0.00134 0.00139 0.96371 D30 3.05851 0.01004 0.00000 0.02618 0.02610 3.08461 D31 -1.00709 -0.00472 0.00000 0.00260 0.00163 -1.00546 D32 3.13676 -0.00332 0.00000 -0.00916 -0.00983 3.12693 D33 -1.05023 0.00859 0.00000 0.01567 0.01487 -1.03536 D34 1.16735 -0.00617 0.00000 -0.00790 -0.00959 1.15776 D35 -0.06961 0.02021 0.00000 -0.10313 -0.10347 -0.17308 D36 1.96017 0.01480 0.00000 -0.14960 -0.14814 1.81204 D37 -2.25351 0.01429 0.00000 -0.16308 -0.16261 -2.41611 D38 2.66160 0.00338 0.00000 -0.09330 -0.09323 2.56838 D39 -1.59180 -0.00203 0.00000 -0.13978 -0.13790 -1.72970 D40 0.47771 -0.00255 0.00000 -0.15326 -0.15237 0.32534 D41 -1.62457 0.00048 0.00000 -0.07035 -0.06963 -1.69419 D42 0.40522 -0.00493 0.00000 -0.11683 -0.11430 0.29092 D43 2.47472 -0.00544 0.00000 -0.13031 -0.12877 2.34596 D44 -1.04477 0.00637 0.00000 -0.01782 -0.01786 -1.06263 D45 1.14523 0.00874 0.00000 -0.04482 -0.04534 1.09989 D46 3.10946 0.01368 0.00000 -0.01386 -0.01200 3.09746 D47 3.06000 0.00203 0.00000 -0.02196 -0.02240 3.03759 D48 -1.03319 0.00440 0.00000 -0.04897 -0.04988 -1.08307 D49 0.93104 0.00934 0.00000 -0.01801 -0.01654 0.91450 D50 1.10304 -0.00342 0.00000 -0.03536 -0.03579 1.06726 D51 -2.99014 -0.00105 0.00000 -0.06237 -0.06327 -3.05340 D52 -1.02591 0.00389 0.00000 -0.03140 -0.02992 -1.05583 D53 0.66588 -0.00609 0.00000 0.12021 0.12047 0.78634 D54 -1.30772 0.00282 0.00000 0.16189 0.16237 -1.14535 D55 2.87519 -0.00023 0.00000 0.16194 0.16254 3.03772 D56 -1.38774 -0.00764 0.00000 0.10351 0.10355 -1.28419 D57 2.92185 0.00126 0.00000 0.14520 0.14545 3.06731 D58 0.82157 -0.00178 0.00000 0.14525 0.14562 0.96719 D59 2.78915 -0.00717 0.00000 0.10457 0.10436 2.89351 D60 0.81555 0.00174 0.00000 0.14625 0.14627 0.96182 D61 -1.28473 -0.00131 0.00000 0.14630 0.14643 -1.13830 D62 -0.42067 0.00739 0.00000 0.09132 0.09616 -0.32451 D63 1.67523 -0.00109 0.00000 0.04437 0.04667 1.72190 D64 -2.51517 0.00479 0.00000 0.08395 0.08730 -2.42787 D65 -1.63496 0.00107 0.00000 -0.11389 -0.11757 -1.75254 D66 0.96315 -0.00294 0.00000 -0.29593 -0.29591 0.66724 D67 2.71746 0.00893 0.00000 -0.15280 -0.15168 2.56578 D68 0.00851 0.00109 0.00000 0.04468 0.04497 0.05348 D69 -1.51010 -0.02042 0.00000 0.16438 0.16195 -1.34816 D70 2.22530 0.00338 0.00000 0.03844 0.03787 2.26317 D71 1.27207 0.02421 0.00000 0.00226 0.00301 1.27508 D72 2.43785 0.00544 0.00000 -0.02674 -0.02830 2.40955 D73 -0.24655 0.00269 0.00000 0.12196 0.11998 -0.12656 D74 -2.79432 0.02649 0.00000 -0.00399 -0.00409 -2.79842 D75 -2.34166 0.00576 0.00000 0.07080 0.07171 -2.26995 D76 -1.17587 -0.01301 0.00000 0.04181 0.04040 -1.13547 D77 2.42291 -0.01575 0.00000 0.19051 0.18868 2.61160 D78 -0.12486 0.00805 0.00000 0.06456 0.06460 -0.06026 D79 0.80710 0.01869 0.00000 0.07369 0.07435 0.88145 D80 -2.29774 0.01493 0.00000 0.04424 0.04420 -2.25353 D81 -0.53750 -0.01522 0.00000 0.11888 0.11830 -0.41920 D82 2.64085 -0.01898 0.00000 0.08943 0.08815 2.72901 D83 3.05578 -0.00023 0.00000 0.04800 0.04821 3.10399 D84 -0.04906 -0.00400 0.00000 0.01855 0.01807 -0.03099 D85 -0.72039 -0.01975 0.00000 -0.13831 -0.13912 -0.85951 D86 2.43838 -0.02434 0.00000 -0.13820 -0.13914 2.29925 D87 -1.55275 0.00169 0.00000 -0.21052 -0.20879 -1.76153 D88 1.60603 -0.00290 0.00000 -0.21040 -0.20880 1.39723 D89 -2.89705 -0.00646 0.00000 -0.12879 -0.12819 -3.02524 D90 0.26172 -0.01105 0.00000 -0.12868 -0.12820 0.13352 D91 0.75886 0.01482 0.00000 -0.21660 -0.21711 0.54175 D92 -2.36555 0.01023 0.00000 -0.21648 -0.21712 -2.58267 D93 0.20669 0.00186 0.00000 -0.09347 -0.09395 0.11274 D94 -2.90054 -0.00263 0.00000 -0.12277 -0.12244 -3.02298 D95 -0.28347 0.00340 0.00000 0.13182 0.13307 -0.15040 D96 2.87442 -0.00151 0.00000 0.13119 0.13234 3.00676 Item Value Threshold Converged? Maximum Force 0.064140 0.000450 NO RMS Force 0.015653 0.000300 NO Maximum Displacement 0.333071 0.001800 NO RMS Displacement 0.068115 0.001200 NO Predicted change in Energy= 8.710457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139588 -0.881088 0.048714 2 1 0 -1.687254 -1.416729 -0.717641 3 6 0 -0.766751 0.465395 -0.083776 4 1 0 -1.093188 1.083959 -0.912066 5 6 0 -0.618588 -1.623948 1.184958 6 1 0 -0.824424 -2.688186 1.250363 7 6 0 0.265960 0.971846 0.787876 8 1 0 0.524529 2.025110 0.748898 9 6 0 -0.354357 -0.826468 2.456286 10 1 0 -1.309760 -0.430432 2.809515 11 1 0 0.109454 -1.432119 3.240041 12 6 0 0.638872 0.269121 2.104968 13 1 0 1.572952 -0.224781 1.840873 14 1 0 0.811136 0.957989 2.930785 15 6 0 1.120121 -1.582453 0.375138 16 1 0 0.326357 -2.124603 -0.147640 17 6 0 1.527902 -0.244211 0.139900 18 1 0 1.200861 0.426680 -0.662442 19 8 0 2.374788 -3.445733 1.427622 20 8 0 3.608317 0.903763 0.839613 21 8 0 3.389489 -1.392269 1.127478 22 6 0 2.280746 -2.284739 1.015637 23 6 0 2.911483 -0.107336 0.716729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083582 0.000000 3 C 1.403417 2.188950 0.000000 4 H 2.187844 2.577626 1.084088 0.000000 5 C 1.454075 2.192001 2.448876 3.457675 0.000000 6 H 2.192919 2.496822 3.424665 4.356308 1.085932 7 C 2.440346 3.433208 1.443177 2.179371 2.770965 8 H 3.421335 4.346145 2.189397 2.502314 3.848700 9 C 2.532977 3.492683 2.879391 3.942258 1.523833 10 H 2.802511 3.681862 3.077092 4.023735 2.131052 11 H 3.471067 4.346452 3.926328 5.001699 2.188655 12 C 2.951962 4.027416 2.608620 3.573022 2.451802 13 H 3.316692 4.312271 3.107222 4.049664 2.681555 14 H 3.936224 5.019188 3.438016 4.290667 3.429055 15 C 2.388462 3.017115 2.822157 3.696672 1.918499 16 H 1.932325 2.209212 2.811949 3.590868 1.708623 17 C 2.743981 3.528088 2.412261 3.121023 2.757397 18 H 2.773752 3.426721 2.051304 2.399373 3.305806 19 O 4.563949 5.021872 5.239324 6.165964 3.512561 20 O 5.133597 5.987721 4.492887 5.020458 4.937136 21 O 4.683756 5.401702 4.710879 5.512335 4.015178 22 C 3.821500 4.416188 4.249610 5.142723 2.978498 23 C 4.178051 4.992025 3.807654 4.484367 3.870497 6 7 8 9 10 6 H 0.000000 7 C 3.846903 0.000000 8 H 4.928114 1.085239 0.000000 9 C 2.267423 2.530280 3.437893 0.000000 10 H 2.786388 2.921695 3.693297 1.092890 0.000000 11 H 2.531531 3.437537 4.281415 1.093712 1.789664 12 C 3.408409 1.538707 2.221598 1.519948 2.186990 13 H 3.487761 2.061297 2.711754 2.110754 3.048046 14 H 4.335143 2.211214 2.445715 2.183531 2.537837 15 C 2.402066 2.724772 3.675451 2.660221 3.627349 16 H 1.896401 3.235249 4.250080 2.988136 3.780457 17 C 3.569255 1.868466 2.554889 3.040981 3.900493 18 H 4.178875 1.809604 2.237026 3.703450 4.369478 19 O 3.292454 4.936743 5.815002 3.920067 4.957576 20 O 5.720141 3.343451 3.282590 4.616288 5.463339 21 O 4.410392 3.932022 4.475467 4.012760 5.083042 22 C 3.140055 3.836220 4.661572 3.338531 4.421332 23 C 4.571931 2.858056 3.200924 3.769472 4.722608 11 12 13 14 15 11 H 0.000000 12 C 2.112556 0.000000 13 H 2.357364 1.089124 0.000000 14 H 2.510102 1.089122 1.779668 0.000000 15 C 3.041664 2.579194 2.048587 3.616718 0.000000 16 H 3.464529 3.301791 3.019521 4.383387 1.094205 17 C 3.610263 2.217065 1.701680 3.122191 1.418631 18 H 4.458215 2.828288 2.613319 3.653143 2.262676 19 O 3.531464 4.156001 3.344884 4.908897 2.480671 20 O 4.843599 3.289605 2.533544 3.492873 3.547975 21 O 3.901684 3.358809 2.274151 3.927280 2.398378 22 C 3.223266 3.225615 2.329251 4.042626 1.500165 23 C 3.996689 2.689551 1.751901 3.232401 2.345556 16 17 18 19 20 16 H 0.000000 17 C 2.249948 0.000000 18 H 2.745692 1.095811 0.000000 19 O 2.902224 3.553194 4.554345 0.000000 20 O 4.573503 2.477008 2.877433 4.559109 0.000000 21 O 3.397795 2.399761 3.361916 2.310069 2.324332 22 C 2.280020 2.344663 3.366585 1.235509 3.458320 23 C 3.391073 1.505245 2.261308 3.455186 1.234099 21 22 23 21 O 0.000000 22 C 1.427698 0.000000 23 C 1.431174 2.286539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256822 -0.600714 -0.845729 2 1 0 -2.703535 -1.139774 -1.672779 3 6 0 -2.253112 0.800360 -0.764758 4 1 0 -2.787627 1.428363 -1.468428 5 6 0 -1.480183 -1.342158 0.134795 6 1 0 -1.400397 -2.420002 0.029270 7 6 0 -1.323727 1.424363 0.146079 8 1 0 -1.347930 2.501742 0.274186 9 6 0 -1.336602 -0.705621 1.511846 10 1 0 -2.332925 -0.635662 1.955530 11 1 0 -0.676309 -1.278118 2.169467 12 6 0 -0.686762 0.654398 1.316142 13 1 0 0.320722 0.472075 0.944756 14 1 0 -0.636768 1.230711 2.238937 15 6 0 0.124926 -0.718391 -0.710888 16 1 0 -0.539301 -1.365911 -1.291238 17 6 0 0.156848 0.699697 -0.733650 18 1 0 -0.389774 1.373426 -1.403051 19 8 0 1.890121 -2.319232 -0.021596 20 8 0 1.918409 2.238628 0.081313 21 8 0 2.318428 -0.049252 -0.008738 22 6 0 1.470950 -1.176255 -0.232271 23 6 0 1.497515 1.109654 -0.185645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535182 0.8742001 0.6489276 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0055177995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.011281 0.003951 0.011362 Ang= -1.89 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) = 0.965937487027E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0020 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 -0.013291356 0.061852843 0.015866767 2 1 -0.009882784 -0.000891452 -0.005516856 3 6 -0.030765514 -0.045994092 0.025245329 4 1 -0.005735200 0.004150304 -0.006359860 5 6 0.028728024 0.037671902 0.013957620 6 1 -0.008969612 -0.010379752 0.009309955 7 6 0.011139782 -0.045743721 0.029186424 8 1 0.006508518 0.008535514 -0.004438154 9 6 0.002136251 -0.002526530 -0.030565397 10 1 -0.014719157 0.008434927 0.008039565 11 1 0.003102705 -0.014699978 0.011915094 12 6 -0.065555819 0.026013400 0.023525280 13 1 0.015840211 -0.000702938 0.062407769 14 1 -0.002486817 0.013536412 0.013442468 15 6 -0.012430568 -0.051477213 0.011213546 16 1 0.042629202 -0.027847549 -0.046599448 17 6 0.018488969 0.052448350 -0.063739983 18 1 0.036537726 -0.015732758 -0.040583530 19 8 0.009008510 0.035872883 -0.010145831 20 8 -0.007521777 -0.035821499 0.000943627 21 8 -0.023538928 0.009389266 -0.004945375 22 6 -0.006798601 -0.019493071 0.005042797 23 6 0.027576232 0.013404753 -0.017201808 ------------------------------------------------------------------- Cartesian Forces: Max 0.065555819 RMS 0.026660806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069550789 RMS 0.013877735 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01309 -0.00426 0.00231 0.00633 0.00804 Eigenvalues --- 0.00961 0.01083 0.01326 0.01511 0.01595 Eigenvalues --- 0.02093 0.02167 0.02384 0.02716 0.02955 Eigenvalues --- 0.03203 0.03448 0.03601 0.03919 0.04256 Eigenvalues --- 0.04330 0.04578 0.04906 0.05056 0.05397 Eigenvalues --- 0.06652 0.06784 0.07131 0.08489 0.08947 Eigenvalues --- 0.09655 0.10038 0.10124 0.10596 0.11625 Eigenvalues --- 0.13372 0.14518 0.14951 0.15644 0.18359 Eigenvalues --- 0.21528 0.23635 0.27902 0.28838 0.32881 Eigenvalues --- 0.33105 0.34830 0.36213 0.37557 0.39098 Eigenvalues --- 0.39717 0.40126 0.40147 0.40758 0.41255 Eigenvalues --- 0.42442 0.42625 0.44241 0.45286 0.50892 Eigenvalues --- 0.61788 0.93945 0.950841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D73 R11 D74 D71 1 0.47003 -0.34347 -0.24721 -0.20255 -0.18832 D82 D72 D81 A32 A42 1 0.18117 -0.17897 0.16332 -0.14356 0.13704 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00585 0.00585 0.08859 -0.00426 2 R2 -0.08534 -0.08534 0.00162 -0.01309 3 R3 0.06846 0.06846 -0.00764 0.00231 4 R4 0.00607 0.00607 -0.00512 0.00633 5 R5 0.05990 0.05990 0.00017 0.00804 6 R6 0.00687 0.00687 -0.00373 0.00961 7 R7 -0.00981 -0.00981 0.00041 0.01083 8 R8 -0.18354 -0.18354 0.01093 0.01326 9 R9 0.00657 0.00657 -0.00182 0.01511 10 R10 0.01023 0.01023 -0.00487 0.01595 11 R11 -0.24038 -0.24038 0.00805 0.02093 12 R12 0.00987 0.00987 -0.00380 0.02167 13 R13 0.01022 0.01022 0.00144 0.02384 14 R14 -0.00862 -0.00862 0.00505 0.02716 15 R15 0.00740 0.00740 0.00302 0.02955 16 R16 0.00824 0.00824 -0.00799 0.03203 17 R17 0.29458 0.29458 -0.00319 0.03448 18 R18 0.01043 0.01043 0.00065 0.03601 19 R19 0.06322 0.06322 -0.00518 0.03919 20 R20 -0.01359 -0.01359 -0.00014 0.04256 21 R21 0.01113 0.01113 0.00908 0.04330 22 R22 -0.01226 -0.01226 -0.00118 0.04578 23 R23 -0.00987 -0.00987 -0.00439 0.04906 24 R24 -0.01048 -0.01048 0.00910 0.05056 25 R25 -0.01063 -0.01063 0.00193 0.05397 26 R26 -0.00713 -0.00713 -0.00236 0.06652 27 A1 0.01379 0.01379 -0.00163 0.06784 28 A2 -0.00233 -0.00233 0.00242 0.07131 29 A3 -0.01560 -0.01560 -0.01009 0.08489 30 A4 0.01393 0.01393 0.01112 0.08947 31 A5 -0.01798 -0.01798 -0.01692 0.09655 32 A6 -0.00224 -0.00224 -0.01201 0.10038 33 A7 -0.01607 -0.01607 0.00737 0.10124 34 A8 -0.03887 -0.03887 0.00686 0.10596 35 A9 0.05483 0.05483 0.03599 0.11625 36 A10 -0.01437 -0.01437 0.00370 0.13372 37 A11 0.00840 0.00840 0.00916 0.14518 38 A12 0.09162 0.09162 -0.00820 0.14951 39 A13 -0.01688 -0.01688 0.01793 0.15644 40 A14 -0.00382 -0.00382 -0.00677 0.18359 41 A15 0.05035 0.05035 0.01457 0.21528 42 A16 -0.03873 -0.03873 -0.00425 0.23635 43 A17 -0.02162 -0.02162 -0.01341 0.27902 44 A18 0.12000 0.12000 -0.00915 0.28838 45 A19 -0.00519 -0.00519 -0.02161 0.32881 46 A20 0.01757 0.01757 -0.00846 0.33105 47 A21 -0.02080 -0.02080 -0.02032 0.34830 48 A22 -0.00011 -0.00011 0.02224 0.36213 49 A23 0.01556 0.01556 -0.00161 0.37557 50 A24 -0.00659 -0.00659 -0.00388 0.39098 51 A25 0.00501 0.00501 0.00568 0.39717 52 A26 -0.02480 -0.02480 0.00078 0.40126 53 A27 0.01344 0.01344 0.00039 0.40147 54 A28 -0.01640 -0.01640 0.00702 0.40758 55 A29 0.01522 0.01522 0.00117 0.41255 56 A30 0.00138 0.00138 0.01784 0.42442 57 A31 -0.09290 -0.09290 0.00656 0.42625 58 A32 0.16141 0.16141 -0.00502 0.44241 59 A33 -0.00191 -0.00191 0.00706 0.45286 60 A34 -0.01655 -0.01655 -0.00218 0.50892 61 A35 -0.02184 -0.02184 0.01543 0.61788 62 A36 -0.03340 -0.03340 -0.00892 0.93945 63 A37 -0.00774 -0.00774 -0.02023 0.95084 64 A38 -0.00571 -0.00571 0.000001000.00000 65 A39 0.19778 0.19778 0.000001000.00000 66 A40 -0.03481 -0.03481 0.000001000.00000 67 A41 -0.00455 -0.00455 0.000001000.00000 68 A42 0.17034 0.17034 0.000001000.00000 69 A43 -0.03859 -0.03859 0.000001000.00000 70 A44 -0.02461 -0.02461 0.000001000.00000 71 A45 -0.00710 -0.00710 0.000001000.00000 72 A46 -0.04832 -0.04832 0.000001000.00000 73 A47 0.02024 0.02024 0.000001000.00000 74 A48 0.02069 0.02069 0.000001000.00000 75 A49 -0.00234 -0.00234 0.000001000.00000 76 A50 -0.01838 -0.01838 0.000001000.00000 77 A51 0.01870 0.01870 0.000001000.00000 78 A52 -0.00585 -0.00585 0.000001000.00000 79 A53 -0.01291 -0.01291 0.000001000.00000 80 D1 -0.05280 -0.05280 0.000001000.00000 81 D2 -0.01317 -0.01317 0.000001000.00000 82 D3 -0.08771 -0.08771 0.000001000.00000 83 D4 -0.04808 -0.04808 0.000001000.00000 84 D5 -0.01254 -0.01254 0.000001000.00000 85 D6 0.15303 0.15303 0.000001000.00000 86 D7 0.02585 0.02585 0.000001000.00000 87 D8 0.01953 0.01953 0.000001000.00000 88 D9 0.18510 0.18510 0.000001000.00000 89 D10 0.05792 0.05792 0.000001000.00000 90 D11 0.01676 0.01676 0.000001000.00000 91 D12 -0.15845 -0.15845 0.000001000.00000 92 D13 0.01501 0.01501 0.000001000.00000 93 D14 0.05282 0.05282 0.000001000.00000 94 D15 -0.12240 -0.12240 0.000001000.00000 95 D16 0.05106 0.05106 0.000001000.00000 96 D17 -0.12018 -0.12018 0.000001000.00000 97 D18 -0.11279 -0.11279 0.000001000.00000 98 D19 -0.12391 -0.12391 0.000001000.00000 99 D20 0.04772 0.04772 0.000001000.00000 100 D21 0.05511 0.05511 0.000001000.00000 101 D22 0.04398 0.04398 0.000001000.00000 102 D23 -0.01924 -0.01924 0.000001000.00000 103 D24 -0.01185 -0.01185 0.000001000.00000 104 D25 -0.02298 -0.02298 0.000001000.00000 105 D26 0.00457 0.00457 0.000001000.00000 106 D27 -0.00077 -0.00077 0.000001000.00000 107 D28 -0.02868 -0.02868 0.000001000.00000 108 D29 0.00247 0.00247 0.000001000.00000 109 D30 -0.00286 -0.00286 0.000001000.00000 110 D31 -0.03078 -0.03078 0.000001000.00000 111 D32 0.02619 0.02619 0.000001000.00000 112 D33 0.02085 0.02085 0.000001000.00000 113 D34 -0.00706 -0.00706 0.000001000.00000 114 D35 0.20483 0.20483 0.000001000.00000 115 D36 0.17495 0.17495 0.000001000.00000 116 D37 0.16794 0.16794 0.000001000.00000 117 D38 0.04159 0.04159 0.000001000.00000 118 D39 0.01171 0.01171 0.000001000.00000 119 D40 0.00470 0.00470 0.000001000.00000 120 D41 0.06775 0.06775 0.000001000.00000 121 D42 0.03788 0.03788 0.000001000.00000 122 D43 0.03087 0.03087 0.000001000.00000 123 D44 0.00180 0.00180 0.000001000.00000 124 D45 0.01966 0.01966 0.000001000.00000 125 D46 0.04191 0.04191 0.000001000.00000 126 D47 -0.00224 -0.00224 0.000001000.00000 127 D48 0.01562 0.01562 0.000001000.00000 128 D49 0.03788 0.03788 0.000001000.00000 129 D50 -0.01658 -0.01658 0.000001000.00000 130 D51 0.00128 0.00128 0.000001000.00000 131 D52 0.02354 0.02354 0.000001000.00000 132 D53 -0.06828 -0.06828 0.000001000.00000 133 D54 -0.03268 -0.03268 0.000001000.00000 134 D55 -0.03262 -0.03262 0.000001000.00000 135 D56 -0.05754 -0.05754 0.000001000.00000 136 D57 -0.02194 -0.02194 0.000001000.00000 137 D58 -0.02188 -0.02188 0.000001000.00000 138 D59 -0.06231 -0.06231 0.000001000.00000 139 D60 -0.02671 -0.02671 0.000001000.00000 140 D61 -0.02665 -0.02665 0.000001000.00000 141 D62 0.01166 0.01166 0.000001000.00000 142 D63 -0.00036 -0.00036 0.000001000.00000 143 D64 0.00884 0.00884 0.000001000.00000 144 D65 0.01393 0.01393 0.000001000.00000 145 D66 0.13355 0.13355 0.000001000.00000 146 D67 0.00620 0.00620 0.000001000.00000 147 D68 -0.00785 -0.00785 0.000001000.00000 148 D69 -0.25296 -0.25296 0.000001000.00000 149 D70 -0.06051 -0.06051 0.000001000.00000 150 D71 0.19030 0.19030 0.000001000.00000 151 D72 0.17946 0.17946 0.000001000.00000 152 D73 -0.05481 -0.05481 0.000001000.00000 153 D74 0.13764 0.13764 0.000001000.00000 154 D75 0.02153 0.02153 0.000001000.00000 155 D76 0.01069 0.01069 0.000001000.00000 156 D77 -0.22358 -0.22358 0.000001000.00000 157 D78 -0.03112 -0.03112 0.000001000.00000 158 D79 0.04328 0.04328 0.000001000.00000 159 D80 0.04840 0.04840 0.000001000.00000 160 D81 -0.13756 -0.13756 0.000001000.00000 161 D82 -0.13243 -0.13243 0.000001000.00000 162 D83 0.01916 0.01916 0.000001000.00000 163 D84 0.02429 0.02429 0.000001000.00000 164 D85 -0.01301 -0.01301 0.000001000.00000 165 D86 -0.00863 -0.00863 0.000001000.00000 166 D87 0.00469 0.00469 0.000001000.00000 167 D88 0.00907 0.00907 0.000001000.00000 168 D89 0.02366 0.02366 0.000001000.00000 169 D90 0.02805 0.02805 0.000001000.00000 170 D91 0.19147 0.19147 0.000001000.00000 171 D92 0.19585 0.19585 0.000001000.00000 172 D93 -0.00495 -0.00495 0.000001000.00000 173 D94 -0.00057 -0.00057 0.000001000.00000 174 D95 -0.01525 -0.01525 0.000001000.00000 175 D96 -0.01164 -0.01164 0.000001000.00000 RFO step: Lambda0=8.649079834D-02 Lambda=-3.59880419D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.02062744 RMS(Int)= 0.00289597 Iteration 2 RMS(Cart)= 0.00441656 RMS(Int)= 0.00043927 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00043924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04767 0.00934 0.00000 0.00273 0.00273 2.05041 R2 2.65207 -0.04569 0.00000 0.02277 0.02270 2.67477 R3 2.74780 0.00723 0.00000 -0.05326 -0.05348 2.69432 R4 2.04863 0.00895 0.00000 0.00255 0.00255 2.05118 R5 2.72721 0.01130 0.00000 -0.02975 -0.02949 2.69772 R6 2.05211 0.01243 0.00000 -0.00141 -0.00141 2.05070 R7 2.87963 -0.00540 0.00000 -0.01176 -0.01135 2.86828 R8 3.62544 0.04741 0.00000 0.24011 0.23952 3.86496 R9 2.05080 0.00999 0.00000 0.00229 0.00229 2.05309 R10 2.90773 -0.01022 0.00000 -0.01283 -0.01305 2.89468 R11 3.53089 0.04805 0.00000 0.10967 0.11010 3.64099 R12 2.06526 0.01852 0.00000 0.00552 0.00552 2.07078 R13 2.06682 0.01799 0.00000 0.00334 0.00334 2.07016 R14 2.87229 -0.01215 0.00000 -0.00148 -0.00137 2.87092 R15 2.05815 0.02469 0.00000 0.00748 0.00762 2.06577 R16 2.05814 0.01836 0.00000 0.00442 0.00442 2.06256 R17 3.21571 0.06955 0.00000 0.00107 0.00103 3.21674 R18 2.06775 0.00514 0.00000 -0.01461 -0.01461 2.05314 R19 2.68082 0.03091 0.00000 -0.02488 -0.02466 2.65616 R20 2.83490 -0.01659 0.00000 -0.00873 -0.00857 2.82633 R21 2.07078 0.00918 0.00000 -0.00279 -0.00279 2.06799 R22 2.84450 -0.00183 0.00000 0.00279 0.00281 2.84731 R23 2.33477 -0.03641 0.00000 -0.00257 -0.00257 2.33220 R24 2.33211 -0.03350 0.00000 -0.00278 -0.00278 2.32933 R25 2.69796 -0.00890 0.00000 0.00238 0.00220 2.70016 R26 2.70453 -0.01490 0.00000 -0.01035 -0.01065 2.69387 A1 2.14334 -0.00270 0.00000 -0.01091 -0.01069 2.13265 A2 2.07283 0.00291 0.00000 0.00829 0.00859 2.08141 A3 2.05866 -0.00033 0.00000 0.00477 0.00410 2.06276 A4 2.14072 -0.00598 0.00000 -0.01138 -0.01128 2.12945 A5 2.05983 0.00640 0.00000 0.01166 0.01150 2.07134 A6 2.06770 0.00020 0.00000 0.00096 0.00100 2.06870 A7 2.07125 0.00833 0.00000 0.01539 0.01437 2.08562 A8 2.03387 -0.01138 0.00000 0.01972 0.01820 2.05207 A9 1.55462 0.01007 0.00000 -0.02689 -0.02680 1.52782 A10 2.08921 -0.00575 0.00000 0.00396 0.00212 2.09133 A11 1.79098 -0.00736 0.00000 -0.01764 -0.01735 1.77363 A12 1.75554 0.01766 0.00000 -0.04180 -0.04156 1.71399 A13 2.08219 0.00400 0.00000 0.00582 0.00554 2.08772 A14 2.12957 -0.00440 0.00000 -0.00369 -0.00408 2.12549 A15 1.61626 0.00494 0.00000 -0.00371 -0.00337 1.61289 A16 2.00011 -0.00662 0.00000 0.01005 0.01016 2.01026 A17 2.04686 -0.01209 0.00000 -0.01480 -0.01476 2.03210 A18 1.40598 0.02315 0.00000 -0.01363 -0.01390 1.39208 A19 1.88358 -0.00224 0.00000 -0.00815 -0.00799 1.87559 A20 1.96231 -0.00187 0.00000 -0.00358 -0.00384 1.95847 A21 1.87308 0.00471 0.00000 0.02088 0.02079 1.89386 A22 1.91748 -0.00002 0.00000 -0.00344 -0.00347 1.91400 A23 1.96574 -0.00160 0.00000 -0.01249 -0.01247 1.95327 A24 1.86259 0.00109 0.00000 0.00712 0.00714 1.86974 A25 1.94837 -0.00404 0.00000 -0.00282 -0.00370 1.94468 A26 1.77971 -0.00287 0.00000 0.01491 0.01518 1.79489 A27 1.98068 0.00348 0.00000 -0.00575 -0.00554 1.97514 A28 1.86461 -0.00113 0.00000 0.01109 0.01120 1.87581 A29 1.96493 0.00417 0.00000 -0.00532 -0.00503 1.95990 A30 1.91244 -0.00057 0.00000 -0.00930 -0.00945 1.90299 A31 1.79759 0.00510 0.00000 0.02206 0.02212 1.81971 A32 1.08548 0.02778 0.00000 -0.06153 -0.06036 1.02512 A33 1.92934 -0.01300 0.00000 -0.02188 -0.02168 1.90766 A34 2.10693 0.00334 0.00000 -0.00405 -0.00422 2.10271 A35 2.21017 0.00199 0.00000 0.02190 0.01877 2.22894 A36 2.13326 -0.00653 0.00000 0.01117 0.00921 2.14246 A37 1.86505 -0.00226 0.00000 0.00714 0.00666 1.87170 A38 1.94154 -0.01344 0.00000 -0.00018 -0.00027 1.94127 A39 1.21738 0.02687 0.00000 -0.02358 -0.02359 1.19379 A40 2.01387 0.00744 0.00000 -0.00423 -0.00422 2.00966 A41 1.42289 0.00015 0.00000 0.00061 0.00037 1.42326 A42 2.39322 0.00388 0.00000 -0.03651 -0.03673 2.35649 A43 1.15007 0.01833 0.00000 0.01351 0.01375 1.16382 A44 2.23086 -0.00347 0.00000 0.00529 0.00489 2.23574 A45 1.86131 -0.00130 0.00000 -0.00086 -0.00083 1.86048 A46 2.09351 -0.00518 0.00000 0.01015 0.01006 2.10357 A47 1.85394 0.02117 0.00000 -0.00320 -0.00338 1.85056 A48 2.26681 0.01694 0.00000 0.01111 0.01096 2.27776 A49 1.91945 -0.00593 0.00000 -0.00325 -0.00294 1.91651 A50 2.09691 -0.01099 0.00000 -0.00787 -0.00803 2.08888 A51 2.25450 0.02259 0.00000 0.00542 0.00536 2.25986 A52 1.91276 -0.01099 0.00000 0.00099 0.00108 1.91385 A53 2.11579 -0.01157 0.00000 -0.00629 -0.00635 2.10944 D1 0.11705 -0.00162 0.00000 0.02119 0.02147 0.13852 D2 -2.83675 -0.00553 0.00000 0.01323 0.01348 -2.82327 D3 3.11824 -0.00240 0.00000 0.03989 0.03991 -3.12504 D4 0.16443 -0.00631 0.00000 0.03194 0.03193 0.19636 D5 -0.03799 -0.00581 0.00000 0.02824 0.02877 -0.00922 D6 -2.73852 0.01632 0.00000 -0.06398 -0.06431 -2.80283 D7 1.77530 -0.00761 0.00000 -0.00518 -0.00487 1.77043 D8 -3.04499 -0.00461 0.00000 0.01189 0.01247 -3.03252 D9 0.53767 0.01751 0.00000 -0.08033 -0.08062 0.45705 D10 -1.23170 -0.00642 0.00000 -0.02153 -0.02117 -1.25287 D11 -3.07136 0.00394 0.00000 -0.00219 -0.00190 -3.07326 D12 -0.34801 -0.01714 0.00000 0.03424 0.03443 -0.31358 D13 1.05676 0.01354 0.00000 0.01604 0.01619 1.07296 D14 0.25000 0.00092 0.00000 -0.00838 -0.00820 0.24181 D15 2.97335 -0.02016 0.00000 0.02805 0.02813 3.00148 D16 -1.90506 0.01052 0.00000 0.00985 0.00990 -1.89516 D17 1.10379 -0.01343 0.00000 0.05439 0.05484 1.15863 D18 -3.06192 -0.01615 0.00000 0.04229 0.04278 -3.01914 D19 -1.01905 -0.01294 0.00000 0.06196 0.06246 -0.95659 D20 -1.59197 0.00523 0.00000 -0.04192 -0.04184 -1.63380 D21 0.52550 0.00251 0.00000 -0.05402 -0.05389 0.47161 D22 2.56837 0.00572 0.00000 -0.03435 -0.03421 2.53416 D23 2.74958 0.00459 0.00000 0.00666 0.00618 2.75575 D24 -1.41614 0.00187 0.00000 -0.00544 -0.00588 -1.42202 D25 0.62673 0.00508 0.00000 0.01423 0.01380 0.64054 D26 -1.11704 -0.01272 0.00000 -0.02759 -0.02791 -1.14495 D27 1.00385 -0.00217 0.00000 -0.00134 -0.00097 1.00288 D28 -3.08621 -0.01551 0.00000 -0.01637 -0.01621 -3.10242 D29 0.96371 -0.00242 0.00000 -0.02026 -0.02083 0.94288 D30 3.08461 0.00812 0.00000 0.00599 0.00611 3.09072 D31 -1.00546 -0.00521 0.00000 -0.00905 -0.00913 -1.01459 D32 3.12693 -0.00449 0.00000 -0.03911 -0.03966 3.08727 D33 -1.03536 0.00606 0.00000 -0.01286 -0.01272 -1.04808 D34 1.15776 -0.00728 0.00000 -0.02789 -0.02796 1.12980 D35 -0.17308 0.02208 0.00000 -0.04297 -0.04266 -0.21574 D36 1.81204 0.01763 0.00000 -0.02351 -0.02321 1.78883 D37 -2.41611 0.01685 0.00000 -0.02825 -0.02793 -2.44404 D38 2.56838 0.00426 0.00000 -0.00886 -0.00867 2.55971 D39 -1.72970 -0.00019 0.00000 0.01060 0.01078 -1.71892 D40 0.32534 -0.00097 0.00000 0.00586 0.00606 0.33140 D41 -1.69419 0.00063 0.00000 -0.03062 -0.03068 -1.72487 D42 0.29092 -0.00382 0.00000 -0.01116 -0.01123 0.27969 D43 2.34596 -0.00460 0.00000 -0.01590 -0.01594 2.33001 D44 -1.06263 0.00407 0.00000 -0.00098 -0.00093 -1.06357 D45 1.09989 0.00868 0.00000 -0.00039 -0.00053 1.09936 D46 3.09746 0.01095 0.00000 0.00348 0.00353 3.10099 D47 3.03759 0.00104 0.00000 0.00067 0.00068 3.03827 D48 -1.08307 0.00565 0.00000 0.00126 0.00108 -1.08199 D49 0.91450 0.00793 0.00000 0.00513 0.00514 0.91964 D50 1.06726 -0.00239 0.00000 -0.00342 -0.00370 1.06356 D51 -3.05340 0.00222 0.00000 -0.00282 -0.00329 -3.05670 D52 -1.05583 0.00450 0.00000 0.00104 0.00076 -1.05507 D53 0.78634 -0.00693 0.00000 -0.00218 -0.00211 0.78423 D54 -1.14535 -0.00103 0.00000 -0.02433 -0.02431 -1.16966 D55 3.03772 -0.00207 0.00000 -0.01700 -0.01699 3.02073 D56 -1.28419 -0.00628 0.00000 0.00166 0.00175 -1.28244 D57 3.06731 -0.00038 0.00000 -0.02050 -0.02045 3.04685 D58 0.96719 -0.00141 0.00000 -0.01317 -0.01313 0.95406 D59 2.89351 -0.00602 0.00000 0.00864 0.00876 2.90227 D60 0.96182 -0.00012 0.00000 -0.01352 -0.01344 0.94838 D61 -1.13830 -0.00116 0.00000 -0.00618 -0.00612 -1.14441 D62 -0.32451 0.00530 0.00000 0.00125 0.00166 -0.32285 D63 1.72190 -0.00095 0.00000 0.00918 0.00909 1.73100 D64 -2.42787 0.00308 0.00000 0.00410 0.00429 -2.42358 D65 -1.75254 0.00042 0.00000 -0.01616 -0.01638 -1.76891 D66 0.66724 -0.00165 0.00000 -0.04231 -0.04156 0.62568 D67 2.56578 0.00837 0.00000 -0.01015 -0.01052 2.55526 D68 0.05348 -0.00083 0.00000 0.00944 0.00925 0.06274 D69 -1.34816 -0.02495 0.00000 0.03866 0.03872 -1.30944 D70 2.26317 -0.00126 0.00000 0.00338 0.00319 2.26636 D71 1.27508 0.02572 0.00000 -0.07916 -0.07976 1.19531 D72 2.40955 0.00472 0.00000 -0.10056 -0.10129 2.30826 D73 -0.12656 0.00159 0.00000 -0.04994 -0.05030 -0.17686 D74 -2.79842 0.02528 0.00000 -0.08522 -0.08583 -2.88425 D75 -2.26995 0.00654 0.00000 0.02583 0.02586 -2.24409 D76 -1.13547 -0.01446 0.00000 0.00444 0.00433 -1.13114 D77 2.61160 -0.01759 0.00000 0.05506 0.05533 2.66692 D78 -0.06026 0.00610 0.00000 0.01977 0.01979 -0.04046 D79 0.88145 0.01761 0.00000 0.00759 0.00780 0.88925 D80 -2.25353 0.01427 0.00000 0.00892 0.00901 -2.24452 D81 -0.41920 -0.01620 0.00000 0.08229 0.08188 -0.33732 D82 2.72901 -0.01954 0.00000 0.08361 0.08308 2.81209 D83 3.10399 -0.00042 0.00000 -0.02013 -0.02006 3.08393 D84 -0.03099 -0.00376 0.00000 -0.01880 -0.01886 -0.04985 D85 -0.85951 -0.01838 0.00000 -0.01020 -0.01013 -0.86965 D86 2.29925 -0.02079 0.00000 -0.01825 -0.01826 2.28098 D87 -1.76153 0.00430 0.00000 0.00095 0.00080 -1.76073 D88 1.39723 0.00189 0.00000 -0.00710 -0.00733 1.38990 D89 -3.02524 -0.00496 0.00000 -0.00641 -0.00629 -3.03153 D90 0.13352 -0.00738 0.00000 -0.01446 -0.01442 0.11910 D91 0.54175 0.01605 0.00000 -0.03711 -0.03720 0.50455 D92 -2.58267 0.01364 0.00000 -0.04517 -0.04533 -2.62801 D93 0.11274 0.00115 0.00000 0.00949 0.00946 0.12220 D94 -3.02298 -0.00193 0.00000 0.01059 0.01044 -3.01255 D95 -0.15040 0.00301 0.00000 0.00311 0.00307 -0.14733 D96 3.00676 0.00042 0.00000 -0.00432 -0.00437 3.00239 Item Value Threshold Converged? Maximum Force 0.069551 0.000450 NO RMS Force 0.013878 0.000300 NO Maximum Displacement 0.143014 0.001800 NO RMS Displacement 0.023452 0.001200 NO Predicted change in Energy= 2.768482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154459 -0.886915 0.056725 2 1 0 -1.686507 -1.412308 -0.729516 3 6 0 -0.770406 0.469600 -0.068987 4 1 0 -1.097548 1.085451 -0.900784 5 6 0 -0.694268 -1.614607 1.193175 6 1 0 -0.889425 -2.679983 1.260376 7 6 0 0.243133 0.977875 0.798395 8 1 0 0.504694 2.031631 0.758978 9 6 0 -0.371035 -0.825692 2.448938 10 1 0 -1.310810 -0.405124 2.824099 11 1 0 0.088650 -1.449660 3.223169 12 6 0 0.632805 0.257641 2.092933 13 1 0 1.568868 -0.238136 1.822784 14 1 0 0.818372 0.939656 2.924620 15 6 0 1.166863 -1.589334 0.345477 16 1 0 0.344059 -2.127777 -0.116578 17 6 0 1.556954 -0.257806 0.120714 18 1 0 1.207063 0.425883 -0.658846 19 8 0 2.413174 -3.432079 1.444965 20 8 0 3.629298 0.902865 0.834558 21 8 0 3.418663 -1.382599 1.128794 22 6 0 2.313452 -2.280668 1.012036 23 6 0 2.937466 -0.109145 0.705806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085029 0.000000 3 C 1.415427 2.194793 0.000000 4 H 2.193237 2.571965 1.085440 0.000000 5 C 1.425773 2.173064 2.437779 3.440583 0.000000 6 H 2.175801 2.490384 3.420708 4.346541 1.085186 7 C 2.445564 3.430889 1.427570 2.167074 2.784876 8 H 3.429849 4.344847 2.179759 2.493441 3.862782 9 C 2.517972 3.489578 2.859584 3.924401 1.517829 10 H 2.813348 3.712647 3.070362 4.017716 2.122000 11 H 3.447952 4.333163 3.906383 4.984059 2.181982 12 C 2.941168 4.016735 2.586083 3.555521 2.464954 13 H 3.310044 4.300045 3.090613 4.034783 2.722657 14 H 3.931062 5.015861 3.421528 4.280855 3.436602 15 C 2.442398 3.054288 2.857271 3.719569 2.045248 16 H 1.953287 2.238479 2.826776 3.608053 1.748405 17 C 2.784176 3.546238 2.445753 3.145501 2.838852 18 H 2.795043 3.428802 2.064032 2.409314 3.347930 19 O 4.597073 5.061149 5.258358 6.183509 3.608711 20 O 5.166495 6.005343 4.512373 5.038633 5.015924 21 O 4.723186 5.432952 4.734302 5.532325 4.119972 22 C 3.857664 4.448228 4.271155 5.159899 3.085908 23 C 4.215458 5.013932 3.831914 4.504390 3.961494 6 7 8 9 10 6 H 0.000000 7 C 3.856947 0.000000 8 H 4.939056 1.086449 0.000000 9 C 2.262697 2.520783 3.433244 0.000000 10 H 2.792450 2.903601 3.674039 1.095811 0.000000 11 H 2.514534 3.434577 4.285408 1.095482 1.791313 12 C 3.411740 1.531799 2.223261 1.519225 2.179794 13 H 3.510288 2.070176 2.723232 2.121442 3.053370 14 H 4.334520 2.202996 2.445570 2.181150 2.520309 15 C 2.500975 2.765678 3.704165 2.715295 3.699296 16 H 1.929357 3.239204 4.253597 2.964567 3.788629 17 C 3.626367 1.926729 2.599261 3.075754 3.943864 18 H 4.210116 1.832323 2.254324 3.703397 4.377347 19 O 3.392179 4.957300 5.827950 3.943733 4.993248 20 O 5.782472 3.387189 3.323097 4.647235 5.483957 21 O 4.501127 3.970515 4.503882 4.051510 5.118343 22 C 3.237213 3.866519 4.683116 3.374628 4.465033 23 C 4.643474 2.906822 3.241007 3.807640 4.756324 11 12 13 14 15 11 H 0.000000 12 C 2.118588 0.000000 13 H 2.370636 1.093156 0.000000 14 H 2.516039 1.091458 1.778899 0.000000 15 C 3.076226 2.598103 2.042004 3.628941 0.000000 16 H 3.417454 3.264282 2.971873 4.345458 1.086473 17 C 3.633409 2.238166 1.702225 3.137086 1.405580 18 H 4.454049 2.816091 2.594284 3.640916 2.251972 19 O 3.534884 4.147724 3.325187 4.883117 2.481507 20 O 4.876066 3.313426 2.554182 3.503001 3.537491 21 O 3.934449 3.373567 2.283234 3.921654 2.393100 22 C 3.244908 3.230469 2.320271 4.032831 1.495630 23 C 4.031110 2.714795 1.771253 3.242480 2.335772 16 17 18 19 20 16 H 0.000000 17 C 2.241476 0.000000 18 H 2.749547 1.094335 0.000000 19 O 2.901871 3.544398 4.556819 0.000000 20 O 4.569710 2.480190 2.885307 4.543489 0.000000 21 O 3.399917 2.397362 3.370080 2.304634 2.313934 22 C 2.275006 2.336389 3.367694 1.234147 3.449324 23 C 3.387765 1.506734 2.267780 3.444289 1.232628 21 22 23 21 O 0.000000 22 C 1.428864 0.000000 23 C 1.425537 2.280062 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278838 -0.575555 -0.853470 2 1 0 -2.717430 -1.086147 -1.704482 3 6 0 -2.246182 0.836123 -0.755840 4 1 0 -2.767700 1.473919 -1.462534 5 6 0 -1.581228 -1.335044 0.131084 6 1 0 -1.505935 -2.411979 0.020760 7 6 0 -1.332180 1.438517 0.160500 8 1 0 -1.338556 2.516639 0.294604 9 6 0 -1.377952 -0.699846 1.494538 10 1 0 -2.365044 -0.594044 1.958496 11 1 0 -0.730005 -1.302940 2.139923 12 6 0 -0.694196 0.643334 1.303771 13 1 0 0.314563 0.448123 0.930556 14 1 0 -0.626036 1.209166 2.234614 15 6 0 0.157517 -0.708580 -0.744900 16 1 0 -0.537845 -1.356165 -1.271709 17 6 0 0.195572 0.696478 -0.749245 18 1 0 -0.361048 1.385037 -1.392385 19 8 0 1.885134 -2.329259 -0.005566 20 8 0 1.964912 2.212277 0.101126 21 8 0 2.337608 -0.069515 0.007249 22 6 0 1.479426 -1.186254 -0.233730 23 6 0 1.533695 1.092555 -0.181092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577639 0.8558579 0.6395321 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6508482287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002435 0.003090 0.006162 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) = 0.955382881731E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0020 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 -0.010866473 0.050538201 0.019991041 2 1 -0.007797675 -0.000467558 -0.006437446 3 6 -0.020246959 -0.032773511 0.027994427 4 1 -0.005280367 0.003211622 -0.006530890 5 6 0.000888035 0.036131075 0.015682328 6 1 -0.006584641 -0.010183968 0.008148024 7 6 -0.015646713 -0.029752504 0.026890976 8 1 0.006909909 0.007401470 -0.004191515 9 6 0.003963022 -0.003376167 -0.028542876 10 1 -0.013676431 0.007792270 0.007922630 11 1 0.003106968 -0.013452491 0.011177141 12 6 -0.058161272 0.023063460 0.020609153 13 1 0.012044766 0.000326675 0.060906491 14 1 -0.002535373 0.012800541 0.012660628 15 6 0.015806607 -0.036015140 -0.004879190 16 1 0.034595312 -0.026645017 -0.036685428 17 6 0.029602564 0.019515101 -0.068957753 18 1 0.033715088 -0.011805098 -0.033621971 19 8 0.008300213 0.032750498 -0.010149980 20 8 -0.006570602 -0.032348541 0.000341174 21 8 -0.021638565 0.007511392 -0.004424935 22 6 -0.005941480 -0.019508043 0.006562597 23 6 0.026014065 0.015285732 -0.014464628 ------------------------------------------------------------------- Cartesian Forces: Max 0.068957753 RMS 0.023142153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068495816 RMS 0.013357958 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01649 -0.01169 0.00207 0.00712 0.00831 Eigenvalues --- 0.00949 0.01059 0.01152 0.01487 0.01557 Eigenvalues --- 0.02058 0.02153 0.02384 0.02669 0.02979 Eigenvalues --- 0.03138 0.03422 0.03598 0.03898 0.04205 Eigenvalues --- 0.04246 0.04561 0.04888 0.04996 0.05394 Eigenvalues --- 0.06645 0.06772 0.07121 0.08229 0.08883 Eigenvalues --- 0.09506 0.09964 0.10090 0.10546 0.11158 Eigenvalues --- 0.13317 0.14478 0.14947 0.15527 0.18353 Eigenvalues --- 0.21504 0.23581 0.27864 0.28816 0.32829 Eigenvalues --- 0.33108 0.34654 0.36145 0.37523 0.39094 Eigenvalues --- 0.39679 0.40075 0.40147 0.40749 0.41253 Eigenvalues --- 0.42422 0.42606 0.44213 0.45224 0.50795 Eigenvalues --- 0.61614 0.93942 0.950741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D73 D74 D72 D82 1 0.54550 -0.31656 -0.20353 -0.17784 0.16779 D71 R17 D81 D69 D91 1 -0.16070 0.15149 0.14413 -0.13172 0.12455 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00831 0.00831 0.07404 -0.01169 2 R2 -0.09179 -0.09179 0.01618 -0.01649 3 R3 0.06097 0.06097 0.01455 0.00207 4 R4 0.00854 0.00854 -0.00493 0.00712 5 R5 0.05812 0.05812 -0.00070 0.00831 6 R6 0.00840 0.00840 -0.00906 0.00949 7 R7 -0.01597 -0.01597 0.00614 0.01059 8 R8 -0.13025 -0.13025 -0.01333 0.01152 9 R9 0.00910 0.00910 -0.00183 0.01487 10 R10 0.00640 0.00640 -0.00278 0.01557 11 R11 -0.23756 -0.23756 0.00945 0.02058 12 R12 0.01427 0.01427 -0.00248 0.02153 13 R13 0.01409 0.01409 0.00186 0.02384 14 R14 -0.01235 -0.01235 0.00700 0.02669 15 R15 0.01217 0.01217 0.00169 0.02979 16 R16 0.01187 0.01187 -0.00943 0.03138 17 R17 0.32180 0.32180 0.00306 0.03422 18 R18 0.00911 0.00911 0.00080 0.03598 19 R19 0.06388 0.06388 -0.00667 0.03898 20 R20 -0.02030 -0.02030 0.00703 0.04205 21 R21 0.01346 0.01346 -0.00857 0.04246 22 R22 -0.01459 -0.01459 -0.00164 0.04561 23 R23 -0.01341 -0.01341 -0.00556 0.04888 24 R24 -0.01425 -0.01425 0.00854 0.04996 25 R25 -0.01248 -0.01248 0.00197 0.05394 26 R26 -0.01235 -0.01235 -0.00170 0.06645 27 A1 0.01269 0.01269 -0.00111 0.06772 28 A2 -0.00234 -0.00234 0.00406 0.07121 29 A3 -0.01444 -0.01444 0.02094 0.08229 30 A4 0.01233 0.01233 0.01358 0.08883 31 A5 -0.01499 -0.01499 -0.02181 0.09506 32 A6 -0.00481 -0.00481 0.01222 0.09964 33 A7 -0.01049 -0.01049 0.00336 0.10090 34 A8 -0.03003 -0.03003 0.00979 0.10546 35 A9 0.04999 0.04999 0.02845 0.11158 36 A10 -0.00927 -0.00927 0.00192 0.13317 37 A11 0.00283 0.00283 0.00707 0.14478 38 A12 0.08858 0.08858 -0.00707 0.14947 39 A13 -0.01451 -0.01451 0.01546 0.15527 40 A14 -0.00200 -0.00200 -0.00567 0.18353 41 A15 0.05227 0.05227 0.01226 0.21504 42 A16 -0.04006 -0.04006 -0.00304 0.23581 43 A17 -0.02812 -0.02812 -0.01169 0.27864 44 A18 0.13019 0.13019 -0.00816 0.28816 45 A19 -0.00707 -0.00707 -0.01992 0.32829 46 A20 0.01820 0.01820 -0.00769 0.33108 47 A21 -0.01800 -0.01800 -0.01633 0.34654 48 A22 -0.00077 -0.00077 0.02072 0.36145 49 A23 0.01501 0.01501 -0.00052 0.37523 50 A24 -0.00677 -0.00677 -0.00455 0.39094 51 A25 0.00677 0.00677 0.00587 0.39679 52 A26 -0.02712 -0.02712 0.00055 0.40075 53 A27 0.01436 0.01436 0.00048 0.40147 54 A28 -0.01678 -0.01678 0.00659 0.40749 55 A29 0.01756 0.01756 0.00097 0.41253 56 A30 -0.00088 -0.00088 0.01627 0.42422 57 A31 -0.09498 -0.09498 0.00627 0.42606 58 A32 0.15536 0.15536 -0.00366 0.44213 59 A33 -0.00920 -0.00920 0.00729 0.45224 60 A34 -0.01907 -0.01907 -0.00161 0.50795 61 A35 -0.00622 -0.00622 0.01260 0.61614 62 A36 -0.03011 -0.03011 -0.00834 0.93942 63 A37 -0.00502 -0.00502 -0.01802 0.95074 64 A38 -0.00500 -0.00500 0.000001000.00000 65 A39 0.21022 0.21022 0.000001000.00000 66 A40 -0.04201 -0.04201 0.000001000.00000 67 A41 -0.01176 -0.01176 0.000001000.00000 68 A42 0.18430 0.18430 0.000001000.00000 69 A43 -0.03805 -0.03805 0.000001000.00000 70 A44 -0.02005 -0.02005 0.000001000.00000 71 A45 -0.00773 -0.00773 0.000001000.00000 72 A46 -0.04952 -0.04952 0.000001000.00000 73 A47 0.02512 0.02512 0.000001000.00000 74 A48 0.03051 0.03051 0.000001000.00000 75 A49 -0.00551 -0.00551 0.000001000.00000 76 A50 -0.02504 -0.02504 0.000001000.00000 77 A51 0.02579 0.02579 0.000001000.00000 78 A52 -0.00757 -0.00757 0.000001000.00000 79 A53 -0.01824 -0.01824 0.000001000.00000 80 D1 -0.04707 -0.04707 0.000001000.00000 81 D2 0.00211 0.00211 0.000001000.00000 82 D3 -0.08629 -0.08629 0.000001000.00000 83 D4 -0.03712 -0.03712 0.000001000.00000 84 D5 -0.01424 -0.01424 0.000001000.00000 85 D6 0.14180 0.14180 0.000001000.00000 86 D7 0.01667 0.01667 0.000001000.00000 87 D8 0.02269 0.02269 0.000001000.00000 88 D9 0.17873 0.17873 0.000001000.00000 89 D10 0.05360 0.05360 0.000001000.00000 90 D11 0.01379 0.01379 0.000001000.00000 91 D12 -0.16863 -0.16863 0.000001000.00000 92 D13 0.01750 0.01750 0.000001000.00000 93 D14 0.05938 0.05938 0.000001000.00000 94 D15 -0.12303 -0.12303 0.000001000.00000 95 D16 0.06310 0.06310 0.000001000.00000 96 D17 -0.12079 -0.12079 0.000001000.00000 97 D18 -0.11536 -0.11536 0.000001000.00000 98 D19 -0.12440 -0.12440 0.000001000.00000 99 D20 0.03606 0.03606 0.000001000.00000 100 D21 0.04149 0.04149 0.000001000.00000 101 D22 0.03245 0.03245 0.000001000.00000 102 D23 -0.02197 -0.02197 0.000001000.00000 103 D24 -0.01654 -0.01654 0.000001000.00000 104 D25 -0.02558 -0.02558 0.000001000.00000 105 D26 -0.00555 -0.00555 0.000001000.00000 106 D27 -0.00474 -0.00474 0.000001000.00000 107 D28 -0.03668 -0.03668 0.000001000.00000 108 D29 -0.00549 -0.00549 0.000001000.00000 109 D30 -0.00468 -0.00468 0.000001000.00000 110 D31 -0.03661 -0.03661 0.000001000.00000 111 D32 0.01543 0.01543 0.000001000.00000 112 D33 0.01624 0.01624 0.000001000.00000 113 D34 -0.01569 -0.01569 0.000001000.00000 114 D35 0.20773 0.20773 0.000001000.00000 115 D36 0.17664 0.17664 0.000001000.00000 116 D37 0.16618 0.16618 0.000001000.00000 117 D38 0.03764 0.03764 0.000001000.00000 118 D39 0.00655 0.00655 0.000001000.00000 119 D40 -0.00391 -0.00391 0.000001000.00000 120 D41 0.06248 0.06248 0.000001000.00000 121 D42 0.03139 0.03139 0.000001000.00000 122 D43 0.02092 0.02092 0.000001000.00000 123 D44 -0.00266 -0.00266 0.000001000.00000 124 D45 0.01889 0.01889 0.000001000.00000 125 D46 0.04270 0.04270 0.000001000.00000 126 D47 -0.00747 -0.00747 0.000001000.00000 127 D48 0.01408 0.01408 0.000001000.00000 128 D49 0.03788 0.03788 0.000001000.00000 129 D50 -0.02261 -0.02261 0.000001000.00000 130 D51 -0.00106 -0.00106 0.000001000.00000 131 D52 0.02274 0.02274 0.000001000.00000 132 D53 -0.06997 -0.06997 0.000001000.00000 133 D54 -0.03201 -0.03201 0.000001000.00000 134 D55 -0.03046 -0.03046 0.000001000.00000 135 D56 -0.05875 -0.05875 0.000001000.00000 136 D57 -0.02078 -0.02078 0.000001000.00000 137 D58 -0.01923 -0.01923 0.000001000.00000 138 D59 -0.06230 -0.06230 0.000001000.00000 139 D60 -0.02433 -0.02433 0.000001000.00000 140 D61 -0.02279 -0.02279 0.000001000.00000 141 D62 0.01894 0.01894 0.000001000.00000 142 D63 0.00662 0.00662 0.000001000.00000 143 D64 0.01722 0.01722 0.000001000.00000 144 D65 0.00142 0.00142 0.000001000.00000 145 D66 0.11159 0.11159 0.000001000.00000 146 D67 -0.00878 -0.00878 0.000001000.00000 147 D68 -0.00025 -0.00025 0.000001000.00000 148 D69 -0.26365 -0.26365 0.000001000.00000 149 D70 -0.06172 -0.06172 0.000001000.00000 150 D71 0.18966 0.18966 0.000001000.00000 151 D72 0.17212 0.17212 0.000001000.00000 152 D73 -0.07374 -0.07374 0.000001000.00000 153 D74 0.12819 0.12819 0.000001000.00000 154 D75 0.03490 0.03490 0.000001000.00000 155 D76 0.01736 0.01736 0.000001000.00000 156 D77 -0.22850 -0.22850 0.000001000.00000 157 D78 -0.02657 -0.02657 0.000001000.00000 158 D79 0.05322 0.05322 0.000001000.00000 159 D80 0.05853 0.05853 0.000001000.00000 160 D81 -0.12053 -0.12053 0.000001000.00000 161 D82 -0.11521 -0.11521 0.000001000.00000 162 D83 0.02009 0.02009 0.000001000.00000 163 D84 0.02540 0.02540 0.000001000.00000 164 D85 -0.02484 -0.02484 0.000001000.00000 165 D86 -0.02134 -0.02134 0.000001000.00000 166 D87 -0.01074 -0.01074 0.000001000.00000 167 D88 -0.00724 -0.00724 0.000001000.00000 168 D89 0.01585 0.01585 0.000001000.00000 169 D90 0.01935 0.01935 0.000001000.00000 170 D91 0.19152 0.19152 0.000001000.00000 171 D92 0.19502 0.19502 0.000001000.00000 172 D93 -0.01065 -0.01065 0.000001000.00000 173 D94 -0.00628 -0.00628 0.000001000.00000 174 D95 -0.00635 -0.00635 0.000001000.00000 175 D96 -0.00347 -0.00347 0.000001000.00000 RFO step: Lambda0=6.842712178D-02 Lambda=-4.75372628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.02246485 RMS(Int)= 0.00046786 Iteration 2 RMS(Cart)= 0.00048167 RMS(Int)= 0.00022113 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05041 0.00871 0.00000 0.00148 0.00148 2.05188 R2 2.67477 -0.03625 0.00000 0.03814 0.03801 2.71278 R3 2.69432 0.00147 0.00000 -0.05735 -0.05751 2.63681 R4 2.05118 0.00842 0.00000 0.00169 0.00169 2.05287 R5 2.69772 0.00104 0.00000 -0.04736 -0.04726 2.65046 R6 2.05070 0.01169 0.00000 -0.00094 -0.00094 2.04976 R7 2.86828 -0.00645 0.00000 -0.00963 -0.00947 2.85881 R8 3.86496 0.06217 0.00000 0.20082 0.20068 4.06564 R9 2.05309 0.00899 0.00000 0.00105 0.00105 2.05414 R10 2.89468 -0.00871 0.00000 -0.01223 -0.01230 2.88238 R11 3.64099 0.06375 0.00000 0.16938 0.16956 3.81056 R12 2.07078 0.01743 0.00000 0.00379 0.00379 2.07457 R13 2.07016 0.01687 0.00000 0.00159 0.00159 2.07175 R14 2.87092 -0.01111 0.00000 0.00312 0.00310 2.87402 R15 2.06577 0.02580 0.00000 0.00847 0.00848 2.07425 R16 2.06256 0.01721 0.00000 0.00316 0.00316 2.06571 R17 3.21674 0.06850 0.00000 0.01182 0.01182 3.22856 R18 2.05314 0.00261 0.00000 -0.01212 -0.01212 2.04102 R19 2.65616 0.01960 0.00000 -0.03781 -0.03755 2.61861 R20 2.82633 -0.01356 0.00000 0.00161 0.00167 2.82800 R21 2.06799 0.00580 0.00000 -0.00879 -0.00879 2.05920 R22 2.84731 -0.00033 0.00000 0.00335 0.00340 2.85071 R23 2.33220 -0.03344 0.00000 -0.00187 -0.00187 2.33033 R24 2.32933 -0.03021 0.00000 -0.00170 -0.00170 2.32763 R25 2.70016 -0.00840 0.00000 -0.00030 -0.00045 2.69971 R26 2.69387 -0.01289 0.00000 -0.00416 -0.00432 2.68956 A1 2.13265 -0.00334 0.00000 -0.01346 -0.01332 2.11933 A2 2.08141 0.00330 0.00000 0.00975 0.00995 2.09136 A3 2.06276 -0.00005 0.00000 0.00542 0.00495 2.06771 A4 2.12945 -0.00591 0.00000 -0.01444 -0.01434 2.11510 A5 2.07134 0.00559 0.00000 0.00953 0.00935 2.08069 A6 2.06870 0.00077 0.00000 0.00613 0.00619 2.07489 A7 2.08562 0.00840 0.00000 0.01006 0.00958 2.09520 A8 2.05207 -0.00886 0.00000 0.01043 0.00953 2.06160 A9 1.52782 0.00858 0.00000 -0.01605 -0.01602 1.51180 A10 2.09133 -0.00511 0.00000 0.00157 0.00067 2.09200 A11 1.77363 -0.00727 0.00000 -0.01372 -0.01364 1.75999 A12 1.71399 0.01504 0.00000 -0.03222 -0.03210 1.68189 A13 2.08772 0.00309 0.00000 0.00873 0.00840 2.09613 A14 2.12549 -0.00233 0.00000 -0.00159 -0.00206 2.12344 A15 1.61289 0.00554 0.00000 -0.00682 -0.00663 1.60626 A16 2.01026 -0.00605 0.00000 0.00842 0.00820 2.01846 A17 2.03210 -0.01151 0.00000 -0.01176 -0.01164 2.02046 A18 1.39208 0.01938 0.00000 -0.02545 -0.02571 1.36636 A19 1.87559 -0.00245 0.00000 -0.00727 -0.00713 1.86847 A20 1.95847 -0.00116 0.00000 -0.00132 -0.00142 1.95705 A21 1.89386 0.00405 0.00000 0.01654 0.01627 1.91013 A22 1.91400 -0.00012 0.00000 -0.00208 -0.00211 1.91189 A23 1.95327 -0.00145 0.00000 -0.01275 -0.01267 1.94060 A24 1.86974 0.00114 0.00000 0.00682 0.00686 1.87660 A25 1.94468 -0.00392 0.00000 -0.00487 -0.00548 1.93920 A26 1.79489 -0.00139 0.00000 0.02708 0.02727 1.82216 A27 1.97514 0.00277 0.00000 -0.00993 -0.00987 1.96527 A28 1.87581 -0.00100 0.00000 0.00711 0.00702 1.88283 A29 1.95990 0.00361 0.00000 -0.00777 -0.00767 1.95223 A30 1.90299 -0.00068 0.00000 -0.00781 -0.00782 1.89517 A31 1.81971 0.00804 0.00000 0.02637 0.02654 1.84625 A32 1.02512 0.02454 0.00000 -0.03950 -0.03916 0.98596 A33 1.90766 -0.01174 0.00000 -0.01268 -0.01261 1.89505 A34 2.10271 0.00131 0.00000 -0.00413 -0.00422 2.09849 A35 2.22894 0.00302 0.00000 0.00885 0.00757 2.23651 A36 2.14246 -0.00593 0.00000 0.00503 0.00420 2.14666 A37 1.87170 -0.00098 0.00000 0.00509 0.00492 1.87663 A38 1.94127 -0.01274 0.00000 -0.00594 -0.00585 1.93542 A39 1.19379 0.02410 0.00000 -0.02476 -0.02475 1.16904 A40 2.00966 0.00601 0.00000 -0.00607 -0.00609 2.00356 A41 1.42326 0.00153 0.00000 0.01029 0.01010 1.43336 A42 2.35649 0.00016 0.00000 -0.05109 -0.05109 2.30540 A43 1.16382 0.01835 0.00000 0.01147 0.01161 1.17543 A44 2.23574 -0.00252 0.00000 0.00776 0.00723 2.24297 A45 1.86048 0.00006 0.00000 0.00388 0.00378 1.86426 A46 2.10357 -0.00542 0.00000 0.00549 0.00524 2.10882 A47 1.85056 0.01829 0.00000 -0.00550 -0.00559 1.84497 A48 2.27776 0.01592 0.00000 0.00638 0.00630 2.28406 A49 1.91651 -0.00599 0.00000 -0.00268 -0.00252 1.91399 A50 2.08888 -0.00991 0.00000 -0.00372 -0.00380 2.08508 A51 2.25986 0.02075 0.00000 0.00443 0.00436 2.26422 A52 1.91385 -0.01090 0.00000 -0.00146 -0.00132 1.91252 A53 2.10944 -0.00983 0.00000 -0.00293 -0.00301 2.10644 D1 0.13852 -0.00117 0.00000 0.01021 0.01040 0.14892 D2 -2.82327 -0.00428 0.00000 0.00152 0.00177 -2.82149 D3 -3.12504 -0.00182 0.00000 0.02722 0.02721 -3.09782 D4 0.19636 -0.00492 0.00000 0.01854 0.01859 0.21495 D5 -0.00922 -0.00471 0.00000 0.01805 0.01836 0.00915 D6 -2.80283 0.01362 0.00000 -0.05054 -0.05059 -2.85343 D7 1.77043 -0.00756 0.00000 -0.00613 -0.00596 1.76447 D8 -3.03252 -0.00361 0.00000 0.00321 0.00349 -3.02903 D9 0.45705 0.01471 0.00000 -0.06538 -0.06547 0.39158 D10 -1.25287 -0.00647 0.00000 -0.02096 -0.02083 -1.27371 D11 -3.07326 0.00308 0.00000 -0.00613 -0.00600 -3.07926 D12 -0.31358 -0.01446 0.00000 0.04355 0.04373 -0.26986 D13 1.07296 0.01199 0.00000 0.00942 0.00946 1.08242 D14 0.24181 0.00081 0.00000 -0.01234 -0.01227 0.22954 D15 3.00148 -0.01674 0.00000 0.03734 0.03746 3.03895 D16 -1.89516 0.00972 0.00000 0.00321 0.00320 -1.89196 D17 1.15863 -0.01151 0.00000 0.04247 0.04262 1.20125 D18 -3.01914 -0.01398 0.00000 0.03429 0.03449 -2.98465 D19 -0.95659 -0.01066 0.00000 0.05255 0.05277 -0.90382 D20 -1.63380 0.00409 0.00000 -0.02812 -0.02805 -1.66185 D21 0.47161 0.00162 0.00000 -0.03630 -0.03617 0.43543 D22 2.53416 0.00494 0.00000 -0.01804 -0.01790 2.51627 D23 2.75575 0.00478 0.00000 0.00888 0.00864 2.76439 D24 -1.42202 0.00231 0.00000 0.00070 0.00051 -1.42151 D25 0.64054 0.00563 0.00000 0.01896 0.01878 0.65932 D26 -1.14495 -0.01281 0.00000 -0.01909 -0.01920 -1.16415 D27 1.00288 -0.00289 0.00000 -0.00333 -0.00317 0.99971 D28 -3.10242 -0.01448 0.00000 -0.01168 -0.01159 -3.11401 D29 0.94288 -0.00288 0.00000 -0.01313 -0.01337 0.92951 D30 3.09072 0.00704 0.00000 0.00263 0.00266 3.09337 D31 -1.01459 -0.00455 0.00000 -0.00571 -0.00576 -1.02034 D32 3.08727 -0.00545 0.00000 -0.02653 -0.02662 3.06065 D33 -1.04808 0.00446 0.00000 -0.01077 -0.01059 -1.05868 D34 1.12980 -0.00712 0.00000 -0.01911 -0.01901 1.11079 D35 -0.21574 0.01877 0.00000 -0.04793 -0.04774 -0.26347 D36 1.78883 0.01517 0.00000 -0.02723 -0.02714 1.76168 D37 -2.44404 0.01486 0.00000 -0.02501 -0.02491 -2.46895 D38 2.55971 0.00378 0.00000 -0.00011 0.00009 2.55979 D39 -1.71892 0.00018 0.00000 0.02058 0.02068 -1.69824 D40 0.33140 -0.00013 0.00000 0.02280 0.02291 0.35432 D41 -1.72487 -0.00061 0.00000 -0.02403 -0.02397 -1.74884 D42 0.27969 -0.00421 0.00000 -0.00333 -0.00338 0.27632 D43 2.33001 -0.00453 0.00000 -0.00111 -0.00114 2.32887 D44 -1.06357 0.00320 0.00000 0.00046 0.00040 -1.06317 D45 1.09936 0.00806 0.00000 0.00524 0.00507 1.10443 D46 3.10099 0.00869 0.00000 0.00448 0.00442 3.10540 D47 3.03827 0.00062 0.00000 -0.00086 -0.00083 3.03744 D48 -1.08199 0.00547 0.00000 0.00392 0.00384 -1.07815 D49 0.91964 0.00610 0.00000 0.00316 0.00319 0.92283 D50 1.06356 -0.00142 0.00000 0.00172 0.00158 1.06515 D51 -3.05670 0.00343 0.00000 0.00650 0.00625 -3.05044 D52 -1.05507 0.00407 0.00000 0.00573 0.00560 -1.04947 D53 0.78423 -0.00632 0.00000 0.00603 0.00596 0.79019 D54 -1.16966 -0.00217 0.00000 -0.02751 -0.02755 -1.19721 D55 3.02073 -0.00285 0.00000 -0.01785 -0.01788 3.00286 D56 -1.28244 -0.00502 0.00000 0.01206 0.01208 -1.27036 D57 3.04685 -0.00088 0.00000 -0.02148 -0.02144 3.02542 D58 0.95406 -0.00155 0.00000 -0.01183 -0.01176 0.94230 D59 2.90227 -0.00475 0.00000 0.01775 0.01777 2.92004 D60 0.94838 -0.00061 0.00000 -0.01579 -0.01575 0.93263 D61 -1.14441 -0.00128 0.00000 -0.00614 -0.00607 -1.15049 D62 -0.32285 0.00432 0.00000 -0.01116 -0.01095 -0.33381 D63 1.73100 -0.00119 0.00000 -0.00079 -0.00073 1.73027 D64 -2.42358 0.00218 0.00000 -0.01048 -0.01038 -2.43395 D65 -1.76891 0.00012 0.00000 -0.00168 -0.00177 -1.77068 D66 0.62568 -0.00191 0.00000 -0.01935 -0.01865 0.60703 D67 2.55526 0.00704 0.00000 0.00318 0.00295 2.55822 D68 0.06274 -0.00123 0.00000 0.00463 0.00454 0.06728 D69 -1.30944 -0.02258 0.00000 0.03908 0.03919 -1.27024 D70 2.26636 -0.00197 0.00000 -0.00416 -0.00428 2.26208 D71 1.19531 0.02178 0.00000 -0.05383 -0.05400 1.14131 D72 2.30826 0.00038 0.00000 -0.07816 -0.07844 2.22982 D73 -0.17686 0.00042 0.00000 -0.01938 -0.01935 -0.19621 D74 -2.88425 0.02103 0.00000 -0.06263 -0.06283 -2.94707 D75 -2.24409 0.00647 0.00000 0.01546 0.01549 -2.22860 D76 -1.13114 -0.01493 0.00000 -0.00886 -0.00895 -1.14009 D77 2.66692 -0.01489 0.00000 0.04991 0.05014 2.71706 D78 -0.04046 0.00572 0.00000 0.00666 0.00666 -0.03380 D79 0.88925 0.01582 0.00000 0.00400 0.00406 0.89332 D80 -2.24452 0.01286 0.00000 0.00679 0.00683 -2.23769 D81 -0.33732 -0.01321 0.00000 0.05346 0.05337 -0.28395 D82 2.81209 -0.01617 0.00000 0.05625 0.05614 2.86823 D83 3.08393 -0.00065 0.00000 -0.01241 -0.01242 3.07151 D84 -0.04985 -0.00361 0.00000 -0.00962 -0.00965 -0.05950 D85 -0.86965 -0.01706 0.00000 -0.00465 -0.00457 -0.87422 D86 2.28098 -0.01902 0.00000 -0.01034 -0.01027 2.27071 D87 -1.76073 0.00527 0.00000 0.01926 0.01914 -1.74159 D88 1.38990 0.00330 0.00000 0.01357 0.01344 1.40334 D89 -3.03153 -0.00467 0.00000 0.00415 0.00419 -3.02734 D90 0.11910 -0.00663 0.00000 -0.00154 -0.00151 0.11760 D91 0.50455 0.01333 0.00000 -0.03586 -0.03587 0.46868 D92 -2.62801 0.01136 0.00000 -0.04155 -0.04157 -2.66958 D93 0.12220 0.00128 0.00000 0.00800 0.00799 0.13019 D94 -3.01255 -0.00145 0.00000 0.01039 0.01034 -3.00221 D95 -0.14733 0.00277 0.00000 -0.00353 -0.00357 -0.15090 D96 3.00239 0.00082 0.00000 -0.00869 -0.00871 2.99368 Item Value Threshold Converged? Maximum Force 0.068496 0.000450 NO RMS Force 0.013358 0.000300 NO Maximum Displacement 0.110256 0.001800 NO RMS Displacement 0.022728 0.001200 NO Predicted change in Energy=-1.527168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168503 -0.892846 0.072294 2 1 0 -1.688773 -1.406890 -0.730241 3 6 0 -0.779713 0.483737 -0.048721 4 1 0 -1.112320 1.090691 -0.886036 5 6 0 -0.752612 -1.605030 1.197816 6 1 0 -0.941350 -2.670969 1.266363 7 6 0 0.203836 0.995364 0.810380 8 1 0 0.467799 2.049080 0.770627 9 6 0 -0.383940 -0.823927 2.439818 10 1 0 -1.311367 -0.387099 2.832579 11 1 0 0.075433 -1.459301 3.206111 12 6 0 0.622619 0.257173 2.077740 13 1 0 1.564880 -0.236635 1.807328 14 1 0 0.811745 0.933962 2.915067 15 6 0 1.211399 -1.597520 0.319573 16 1 0 0.371224 -2.128481 -0.103173 17 6 0 1.591679 -0.283280 0.099697 18 1 0 1.225901 0.411594 -0.655795 19 8 0 2.444522 -3.430518 1.457432 20 8 0 3.650754 0.894169 0.835863 21 8 0 3.451410 -1.387441 1.130497 22 6 0 2.347553 -2.286097 1.008466 23 6 0 2.966883 -0.120969 0.698145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085811 0.000000 3 C 1.435543 2.205750 0.000000 4 H 2.203627 2.567973 1.086332 0.000000 5 C 1.395339 2.152455 2.432598 3.426184 0.000000 6 H 2.153862 2.478501 3.421658 4.337296 1.084688 7 C 2.448147 3.424370 1.402564 2.149228 2.797668 8 H 3.438035 4.341329 2.162849 2.481898 3.876134 9 C 2.495087 3.477314 2.838917 3.906098 1.512815 10 H 2.809870 3.725064 3.056616 4.006443 2.113768 11 H 3.418927 4.313936 3.885949 4.965771 2.177187 12 C 2.924462 3.999550 2.557284 3.533940 2.476555 13 H 3.303383 4.288941 3.075869 4.022860 2.759489 14 H 3.916628 5.002045 3.394036 4.263211 3.441315 15 C 2.494323 3.090218 2.903756 3.752285 2.151443 16 H 1.982004 2.271012 2.855048 3.629992 1.797103 17 C 2.826822 3.565482 2.496766 3.189212 2.906645 18 H 2.822206 3.436241 2.096719 2.445702 3.378928 19 O 4.627347 5.095598 5.290140 6.211626 3.690728 20 O 5.196316 6.021471 4.536516 5.068573 5.076085 21 O 4.765293 5.466645 4.774333 5.570922 4.210188 22 C 3.896180 4.481968 4.309224 5.192548 3.179738 23 C 4.253105 5.036767 3.867875 4.540665 4.035685 6 7 8 9 10 6 H 0.000000 7 C 3.867993 0.000000 8 H 4.950790 1.087003 0.000000 9 C 2.258155 2.512045 3.430135 0.000000 10 H 2.793924 2.880336 3.654045 1.097817 0.000000 11 H 2.502920 3.432403 4.288854 1.096324 1.792305 12 C 3.417359 1.525289 2.223386 1.520867 2.173745 13 H 3.535508 2.089059 2.739129 2.131397 3.057217 14 H 4.334409 2.191582 2.441395 2.178463 2.501921 15 C 2.585156 2.824734 3.748878 2.763872 3.760940 16 H 1.973010 3.258988 4.269060 2.956169 3.805544 17 C 3.671294 2.016459 2.674538 3.109909 3.988370 18 H 4.230113 1.880179 2.300166 3.701475 4.386843 19 O 3.475277 5.002777 5.865589 3.969835 5.025946 20 O 5.829490 3.448497 3.386633 4.669398 5.500107 21 O 4.578454 4.040664 4.565207 4.091671 5.155755 22 C 3.321373 3.924633 4.731152 3.412881 4.507913 23 C 4.701027 2.982151 3.310557 3.841300 4.788534 11 12 13 14 15 11 H 0.000000 12 C 2.125774 0.000000 13 H 2.381168 1.097645 0.000000 14 H 2.520827 1.093128 1.778931 0.000000 15 C 3.105097 2.622537 2.047041 3.647563 0.000000 16 H 3.389197 3.242056 2.941753 4.322313 1.080059 17 C 3.651279 2.267999 1.708479 3.164852 1.385708 18 H 4.442763 2.803571 2.569452 3.632554 2.233403 19 O 3.543467 4.159709 3.331229 4.882556 2.484995 20 O 4.892834 3.334311 2.563851 3.519183 3.524986 21 O 3.963655 3.406476 2.311158 3.942262 2.391523 22 C 3.267379 3.253762 2.334749 4.045073 1.496515 23 C 4.054814 2.746243 1.791446 3.266840 2.324918 16 17 18 19 20 16 H 0.000000 17 C 2.221584 0.000000 18 H 2.736392 1.089683 0.000000 19 O 2.903335 3.532123 4.551108 0.000000 20 O 4.557798 2.483570 2.887531 4.532578 0.000000 21 O 3.399798 2.395897 3.373463 2.301060 2.309175 22 C 2.272985 2.325615 3.362351 1.233156 3.441252 23 C 3.377819 1.508533 2.268875 3.435476 1.231727 21 22 23 21 O 0.000000 22 C 1.428627 0.000000 23 C 1.423252 2.273246 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290718 -0.585702 -0.854500 2 1 0 -2.715862 -1.079088 -1.723297 3 6 0 -2.258209 0.845489 -0.747649 4 1 0 -2.777915 1.475044 -1.464366 5 6 0 -1.647680 -1.340785 0.126991 6 1 0 -1.565631 -2.416811 0.017517 7 6 0 -1.380758 1.443812 0.168471 8 1 0 -1.385314 2.522454 0.302951 9 6 0 -1.408659 -0.700545 1.476647 10 1 0 -2.389934 -0.578855 1.953609 11 1 0 -0.763501 -1.314095 2.116377 12 6 0 -0.720199 0.642005 1.285286 13 1 0 0.296580 0.450125 0.918998 14 1 0 -0.653299 1.202123 2.221620 15 6 0 0.199559 -0.700674 -0.771157 16 1 0 -0.508674 -1.351058 -1.263024 17 6 0 0.233249 0.684624 -0.772126 18 1 0 -0.335238 1.376748 -1.392767 19 8 0 1.908372 -2.322751 0.018792 20 8 0 1.981566 2.208174 0.116864 21 8 0 2.363971 -0.067254 0.024759 22 6 0 1.508184 -1.182831 -0.228401 23 6 0 1.559819 1.089285 -0.178718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613442 0.8364689 0.6286940 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 470.1059811413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000031 0.003539 -0.000145 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.786855671482E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0017 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 -0.008487258 0.032379066 0.024115287 2 1 -0.005485727 -0.000111934 -0.007756998 3 6 -0.004937483 -0.015236666 0.029740152 4 1 -0.005876271 0.002471152 -0.006341175 5 6 -0.030089112 0.036408831 0.016093224 6 1 -0.004358716 -0.010305614 0.007567367 7 6 -0.049908184 -0.007954253 0.027705495 8 1 0.007740740 0.006726886 -0.004041244 9 6 0.007941405 -0.003774947 -0.027083017 10 1 -0.012990178 0.007126223 0.007827197 11 1 0.003411447 -0.012405877 0.010797888 12 6 -0.050362770 0.019603175 0.014050191 13 1 0.008526769 0.002864417 0.056621883 14 1 -0.002098316 0.012327482 0.012050531 15 6 0.044215718 -0.020834570 -0.021597133 16 1 0.024889355 -0.025009300 -0.026311348 17 6 0.049478858 -0.023036927 -0.072220795 18 1 0.025588574 -0.004805383 -0.023686152 19 8 0.007921362 0.031839092 -0.010791462 20 8 -0.006350436 -0.031080813 -0.000262302 21 8 -0.020888723 0.006924945 -0.003865992 22 6 -0.004515288 -0.021284669 0.009197674 23 6 0.026634233 0.017169684 -0.011809272 ------------------------------------------------------------------- Cartesian Forces: Max 0.072220795 RMS 0.022789754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083164494 RMS 0.013298943 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10360 -0.00572 0.00465 0.00747 0.00861 Eigenvalues --- 0.00997 0.01100 0.01427 0.01538 0.01750 Eigenvalues --- 0.02136 0.02282 0.02393 0.02838 0.02995 Eigenvalues --- 0.03266 0.03437 0.03597 0.03930 0.04192 Eigenvalues --- 0.04454 0.04668 0.04885 0.05217 0.05389 Eigenvalues --- 0.06642 0.06762 0.07135 0.08493 0.09002 Eigenvalues --- 0.09763 0.10040 0.10179 0.10651 0.12879 Eigenvalues --- 0.13497 0.14490 0.14947 0.15894 0.18368 Eigenvalues --- 0.21495 0.23524 0.27882 0.28814 0.32816 Eigenvalues --- 0.33125 0.34492 0.36187 0.37495 0.39043 Eigenvalues --- 0.39665 0.40054 0.40147 0.40750 0.41251 Eigenvalues --- 0.42433 0.42615 0.44184 0.45218 0.50755 Eigenvalues --- 0.61594 0.93945 0.950821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 D72 R2 A42 1 0.53218 0.42651 -0.17475 0.16998 -0.16529 R5 R3 R19 D9 D35 1 -0.16524 -0.15019 -0.14679 -0.14668 -0.14484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01072 -0.00130 0.04714 -0.10360 2 R2 -0.09134 0.16998 -0.00177 -0.00572 3 R3 0.04583 -0.15019 -0.00730 0.00465 4 R4 0.01108 -0.00017 0.00661 0.00747 5 R5 0.04719 -0.16524 -0.00443 0.00861 6 R6 0.00996 -0.00185 -0.00195 0.00997 7 R7 -0.02233 -0.01015 0.00493 0.01100 8 R8 -0.06324 0.42651 0.01008 0.01427 9 R9 0.01153 0.00017 0.00161 0.01538 10 R10 -0.00078 -0.01530 0.01009 0.01750 11 R11 -0.20157 0.53218 0.00415 0.02136 12 R12 0.01886 0.00194 -0.01537 0.02282 13 R13 0.01785 -0.00087 0.00566 0.02393 14 R14 -0.01434 0.02211 0.00989 0.02838 15 R15 0.01756 0.03673 0.00517 0.02995 16 R16 0.01568 0.00108 -0.01728 0.03266 17 R17 0.35967 -0.06170 0.00722 0.03437 18 R18 0.00682 -0.01511 0.00150 0.03597 19 R19 0.05795 -0.14679 -0.00889 0.03930 20 R20 -0.02438 0.02986 0.00492 0.04192 21 R21 0.01335 -0.02544 0.01299 0.04454 22 R22 -0.01644 0.02030 -0.00672 0.04668 23 R23 -0.01712 -0.00478 -0.00710 0.04885 24 R24 -0.01809 -0.00296 -0.02359 0.05217 25 R25 -0.01520 0.00005 0.00529 0.05389 26 R26 -0.01706 0.00232 -0.00355 0.06642 27 A1 0.00963 -0.03596 -0.00181 0.06762 28 A2 -0.00044 0.02915 0.00399 0.07135 29 A3 -0.01303 0.01014 -0.01477 0.08493 30 A4 0.00848 -0.03774 0.01370 0.09002 31 A5 -0.01164 0.01367 -0.01941 0.09763 32 A6 -0.00521 0.02743 -0.01387 0.10040 33 A7 -0.00621 0.01389 0.01991 0.10179 34 A8 -0.02348 0.01350 0.01175 0.10651 35 A9 0.04676 -0.01557 0.07984 0.12879 36 A10 -0.00659 0.00525 0.05245 0.13497 37 A11 -0.00300 -0.02318 0.02383 0.14490 38 A12 0.08520 -0.07643 -0.01511 0.14947 39 A13 -0.01056 0.01673 0.06958 0.15894 40 A14 0.00167 0.00654 -0.01642 0.18368 41 A15 0.05377 -0.01549 0.01982 0.21495 42 A16 -0.04039 0.01523 -0.00317 0.23524 43 A17 -0.03560 0.00356 -0.02502 0.27882 44 A18 0.13564 -0.11030 -0.01835 0.28814 45 A19 -0.00968 -0.01223 -0.03711 0.32816 46 A20 0.01901 -0.00314 -0.01982 0.33125 47 A21 -0.01386 0.03143 -0.02614 0.34492 48 A22 -0.00137 0.00202 0.04394 0.36187 49 A23 0.01262 -0.02931 0.00262 0.37495 50 A24 -0.00615 0.01050 -0.00765 0.39043 51 A25 0.00712 -0.02100 0.01575 0.39665 52 A26 -0.02424 0.08041 0.00226 0.40054 53 A27 0.01386 -0.02962 0.00116 0.40147 54 A28 -0.01633 0.00159 0.01535 0.40750 55 A29 0.01870 -0.01076 0.00200 0.41251 56 A30 -0.00401 -0.01301 0.03038 0.42433 57 A31 -0.09450 0.09676 0.01970 0.42615 58 A32 0.15340 -0.09049 -0.00438 0.44184 59 A33 -0.01553 -0.01560 0.01911 0.45218 60 A34 -0.02257 0.00643 -0.00162 0.50755 61 A35 0.00388 0.00001 0.02198 0.61594 62 A36 -0.02992 0.00759 -0.01693 0.93945 63 A37 -0.00264 0.01649 -0.03619 0.95082 64 A38 -0.00643 -0.01102 0.000001000.00000 65 A39 0.22184 -0.10207 0.000001000.00000 66 A40 -0.05064 0.00234 0.000001000.00000 67 A41 -0.01600 0.03928 0.000001000.00000 68 A42 0.19096 -0.16529 0.000001000.00000 69 A43 -0.03774 0.04770 0.000001000.00000 70 A44 -0.01265 0.01837 0.000001000.00000 71 A45 -0.00705 0.02174 0.000001000.00000 72 A46 -0.05086 0.00470 0.000001000.00000 73 A47 0.02871 -0.01861 0.000001000.00000 74 A48 0.04008 0.00276 0.000001000.00000 75 A49 -0.00856 -0.01079 0.000001000.00000 76 A50 -0.03157 0.00796 0.000001000.00000 77 A51 0.03331 0.00169 0.000001000.00000 78 A52 -0.00996 -0.01057 0.000001000.00000 79 A53 -0.02335 0.00889 0.000001000.00000 80 D1 -0.04360 0.01864 0.000001000.00000 81 D2 0.01372 -0.00692 0.000001000.00000 82 D3 -0.08565 0.05706 0.000001000.00000 83 D4 -0.02834 0.03151 0.000001000.00000 84 D5 -0.01534 0.01727 0.000001000.00000 85 D6 0.12954 -0.11291 0.000001000.00000 86 D7 0.00789 -0.01786 0.000001000.00000 87 D8 0.02538 -0.01650 0.000001000.00000 88 D9 0.17026 -0.14668 0.000001000.00000 89 D10 0.04861 -0.05163 0.000001000.00000 90 D11 0.00987 -0.00919 0.000001000.00000 91 D12 -0.17349 0.13108 0.000001000.00000 92 D13 0.01984 -0.00931 0.000001000.00000 93 D14 0.06447 -0.02772 0.000001000.00000 94 D15 -0.11888 0.11254 0.000001000.00000 95 D16 0.07444 -0.02785 0.000001000.00000 96 D17 -0.11965 0.08542 0.000001000.00000 97 D18 -0.11638 0.07811 0.000001000.00000 98 D19 -0.12125 0.11012 0.000001000.00000 99 D20 0.02488 -0.04593 0.000001000.00000 100 D21 0.02815 -0.05324 0.000001000.00000 101 D22 0.02328 -0.02124 0.000001000.00000 102 D23 -0.02346 0.02835 0.000001000.00000 103 D24 -0.02019 0.02104 0.000001000.00000 104 D25 -0.02506 0.05305 0.000001000.00000 105 D26 -0.01615 -0.02421 0.000001000.00000 106 D27 -0.00888 -0.01157 0.000001000.00000 107 D28 -0.04528 0.00227 0.000001000.00000 108 D29 -0.01386 -0.01395 0.000001000.00000 109 D30 -0.00660 -0.00131 0.000001000.00000 110 D31 -0.04300 0.01253 0.000001000.00000 111 D32 0.00369 -0.03690 0.000001000.00000 112 D33 0.01096 -0.02426 0.000001000.00000 113 D34 -0.02544 -0.01043 0.000001000.00000 114 D35 0.20762 -0.14484 0.000001000.00000 115 D36 0.17840 -0.10831 0.000001000.00000 116 D37 0.16600 -0.09033 0.000001000.00000 117 D38 0.03684 -0.01007 0.000001000.00000 118 D39 0.00762 0.02646 0.000001000.00000 119 D40 -0.00478 0.04444 0.000001000.00000 120 D41 0.05697 -0.05426 0.000001000.00000 121 D42 0.02775 -0.01773 0.000001000.00000 122 D43 0.01535 0.00025 0.000001000.00000 123 D44 -0.00539 0.00199 0.000001000.00000 124 D45 0.02066 0.00737 0.000001000.00000 125 D46 0.04560 -0.01990 0.000001000.00000 126 D47 -0.01244 -0.00950 0.000001000.00000 127 D48 0.01362 -0.00412 0.000001000.00000 128 D49 0.03855 -0.03139 0.000001000.00000 129 D50 -0.02749 0.02178 0.000001000.00000 130 D51 -0.00144 0.02716 0.000001000.00000 131 D52 0.02350 -0.00011 0.000001000.00000 132 D53 -0.07047 0.04414 0.000001000.00000 133 D54 -0.03606 -0.04168 0.000001000.00000 134 D55 -0.03179 -0.02028 0.000001000.00000 135 D56 -0.05750 0.05727 0.000001000.00000 136 D57 -0.02309 -0.02855 0.000001000.00000 137 D58 -0.01882 -0.00715 0.000001000.00000 138 D59 -0.05937 0.06542 0.000001000.00000 139 D60 -0.02496 -0.02041 0.000001000.00000 140 D61 -0.02068 0.00100 0.000001000.00000 141 D62 0.02255 -0.03493 0.000001000.00000 142 D63 0.01091 -0.01778 0.000001000.00000 143 D64 0.02147 -0.03740 0.000001000.00000 144 D65 -0.00746 -0.00050 0.000001000.00000 145 D66 0.09639 -0.04942 0.000001000.00000 146 D67 -0.01957 0.00996 0.000001000.00000 147 D68 0.00558 0.00197 0.000001000.00000 148 D69 -0.27425 0.13834 0.000001000.00000 149 D70 -0.06677 0.01273 0.000001000.00000 150 D71 0.18953 -0.12425 0.000001000.00000 151 D72 0.16261 -0.17475 0.000001000.00000 152 D73 -0.09031 0.01212 0.000001000.00000 153 D74 0.11717 -0.11349 0.000001000.00000 154 D75 0.04751 -0.00703 0.000001000.00000 155 D76 0.02060 -0.05754 0.000001000.00000 156 D77 -0.23232 0.12933 0.000001000.00000 157 D78 -0.02484 0.00373 0.000001000.00000 158 D79 0.06349 -0.01779 0.000001000.00000 159 D80 0.06958 -0.00950 0.000001000.00000 160 D81 -0.10641 0.08924 0.000001000.00000 161 D82 -0.10031 0.09754 0.000001000.00000 162 D83 0.02145 -0.01925 0.000001000.00000 163 D84 0.02754 -0.01095 0.000001000.00000 164 D85 -0.03517 0.01216 0.000001000.00000 165 D86 -0.03296 0.00841 0.000001000.00000 166 D87 -0.01937 0.06380 0.000001000.00000 167 D88 -0.01715 0.06005 0.000001000.00000 168 D89 0.01214 0.00843 0.000001000.00000 169 D90 0.01435 0.00468 0.000001000.00000 170 D91 0.19102 -0.10878 0.000001000.00000 171 D92 0.19323 -0.11253 0.000001000.00000 172 D93 -0.01523 0.01154 0.000001000.00000 173 D94 -0.01042 0.01876 0.000001000.00000 174 D95 -0.00037 -0.00801 0.000001000.00000 175 D96 0.00148 -0.01136 0.000001000.00000 RFO step: Lambda0=1.824080100D-02 Lambda=-1.04099752D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.03473862 RMS(Int)= 0.00120055 Iteration 2 RMS(Cart)= 0.00101605 RMS(Int)= 0.00063240 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00063240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05188 0.00841 0.00000 0.00859 0.00859 2.06048 R2 2.71278 -0.02186 0.00000 -0.05770 -0.05768 2.65510 R3 2.63681 -0.00498 0.00000 0.02504 0.02519 2.66200 R4 2.05287 0.00807 0.00000 0.00889 0.00889 2.06176 R5 2.65046 -0.01038 0.00000 0.00983 0.00973 2.66019 R6 2.04976 0.01136 0.00000 0.01058 0.01058 2.06034 R7 2.85881 -0.00629 0.00000 -0.00827 -0.00753 2.85128 R8 4.06564 0.07666 0.00000 -0.11095 -0.11119 3.95445 R9 2.05414 0.00855 0.00000 0.00697 0.00697 2.06111 R10 2.88238 -0.00824 0.00000 -0.02680 -0.02821 2.85417 R11 3.81056 0.08316 0.00000 0.10605 0.10667 3.91723 R12 2.07457 0.01661 0.00000 0.01393 0.01393 2.08851 R13 2.07175 0.01617 0.00000 0.01415 0.01415 2.08590 R14 2.87402 -0.00956 0.00000 -0.01567 -0.01518 2.85884 R15 2.07425 0.02789 0.00000 0.00632 0.00562 2.07987 R16 2.06571 0.01650 0.00000 0.01481 0.01481 2.08053 R17 3.22856 0.06467 0.00000 0.16126 0.16178 3.39034 R18 2.04102 0.00323 0.00000 0.01323 0.01323 2.05425 R19 2.61861 0.00818 0.00000 0.04219 0.04214 2.66075 R20 2.82800 -0.01003 0.00000 -0.00818 -0.00801 2.82000 R21 2.05920 0.00477 0.00000 -0.00137 -0.00137 2.05784 R22 2.85071 0.00204 0.00000 -0.02137 -0.02125 2.82946 R23 2.33033 -0.03285 0.00000 -0.01417 -0.01417 2.31615 R24 2.32763 -0.02917 0.00000 -0.01403 -0.01403 2.31360 R25 2.69971 -0.00882 0.00000 -0.01817 -0.01855 2.68116 R26 2.68956 -0.01276 0.00000 -0.01124 -0.01167 2.67789 A1 2.11933 -0.00388 0.00000 0.00576 0.00578 2.12512 A2 2.09136 0.00426 0.00000 -0.00282 -0.00291 2.08845 A3 2.06771 -0.00042 0.00000 -0.00491 -0.00506 2.06265 A4 2.11510 -0.00618 0.00000 0.00141 0.00147 2.11658 A5 2.08069 0.00488 0.00000 0.00131 0.00115 2.08184 A6 2.07489 0.00169 0.00000 -0.00165 -0.00152 2.07337 A7 2.09520 0.00816 0.00000 0.00822 0.00681 2.10200 A8 2.06160 -0.00697 0.00000 -0.02198 -0.02465 2.03695 A9 1.51180 0.00784 0.00000 0.03894 0.03958 1.55138 A10 2.09200 -0.00450 0.00000 -0.01351 -0.01503 2.07697 A11 1.75999 -0.00721 0.00000 -0.00397 -0.00416 1.75583 A12 1.68189 0.01154 0.00000 0.06280 0.06374 1.74563 A13 2.09613 0.00212 0.00000 0.00055 0.00035 2.09647 A14 2.12344 -0.00012 0.00000 0.00434 0.00393 2.12737 A15 1.60626 0.00578 0.00000 -0.00719 -0.00682 1.59944 A16 2.01846 -0.00524 0.00000 -0.00526 -0.00473 2.01373 A17 2.02046 -0.01009 0.00000 -0.02298 -0.02311 1.99735 A18 1.36636 0.01385 0.00000 0.03404 0.03380 1.40016 A19 1.86847 -0.00253 0.00000 0.00130 0.00154 1.87001 A20 1.95705 -0.00093 0.00000 0.00016 -0.00014 1.95691 A21 1.91013 0.00408 0.00000 -0.00931 -0.00913 1.90100 A22 1.91189 -0.00013 0.00000 -0.00451 -0.00451 1.90738 A23 1.94060 -0.00191 0.00000 0.00665 0.00644 1.94704 A24 1.87660 0.00138 0.00000 0.00574 0.00584 1.88244 A25 1.93920 -0.00395 0.00000 -0.00125 -0.00170 1.93750 A26 1.82216 0.00117 0.00000 0.00935 0.00883 1.83099 A27 1.96527 0.00147 0.00000 0.00349 0.00362 1.96889 A28 1.88283 -0.00142 0.00000 -0.02057 -0.02007 1.86277 A29 1.95223 0.00339 0.00000 0.01113 0.01131 1.96354 A30 1.89517 -0.00091 0.00000 -0.00380 -0.00375 1.89142 A31 1.84625 0.01120 0.00000 0.00331 0.00280 1.84904 A32 0.98596 0.02055 0.00000 0.11486 0.11551 1.10147 A33 1.89505 -0.01055 0.00000 0.00550 0.00509 1.90015 A34 2.09849 0.00024 0.00000 -0.03139 -0.03173 2.06675 A35 2.23651 0.00334 0.00000 0.00159 -0.00309 2.23342 A36 2.14666 -0.00544 0.00000 -0.01432 -0.01454 2.13212 A37 1.87663 -0.00006 0.00000 -0.00912 -0.00943 1.86720 A38 1.93542 -0.01155 0.00000 -0.03057 -0.03067 1.90475 A39 1.16904 0.01932 0.00000 0.03804 0.03764 1.20668 A40 2.00356 0.00525 0.00000 -0.01202 -0.01232 1.99124 A41 1.43336 0.00322 0.00000 0.01363 0.01238 1.44574 A42 2.30540 -0.00506 0.00000 -0.01658 -0.01577 2.28964 A43 1.17543 0.01857 0.00000 -0.00091 -0.00080 1.17462 A44 2.24297 -0.00155 0.00000 -0.00587 -0.00561 2.23736 A45 1.86426 0.00109 0.00000 -0.00038 -0.00068 1.86359 A46 2.10882 -0.00497 0.00000 0.00876 0.00887 2.11769 A47 1.84497 0.01568 0.00000 0.01905 0.01875 1.86372 A48 2.28406 0.01508 0.00000 0.02270 0.02250 2.30657 A49 1.91399 -0.00583 0.00000 -0.00274 -0.00238 1.91161 A50 2.08508 -0.00923 0.00000 -0.01988 -0.02008 2.06501 A51 2.26422 0.01947 0.00000 0.03111 0.03094 2.29516 A52 1.91252 -0.01047 0.00000 -0.00367 -0.00336 1.90916 A53 2.10644 -0.00900 0.00000 -0.02741 -0.02758 2.07886 D1 0.14892 -0.00060 0.00000 -0.01217 -0.01232 0.13660 D2 -2.82149 -0.00349 0.00000 -0.01924 -0.01984 -2.84133 D3 -3.09782 -0.00074 0.00000 -0.03397 -0.03421 -3.13204 D4 0.21495 -0.00363 0.00000 -0.04104 -0.04173 0.17322 D5 0.00915 -0.00396 0.00000 -0.04693 -0.04743 -0.03828 D6 -2.85343 0.00993 0.00000 0.06343 0.06303 -2.79039 D7 1.76447 -0.00738 0.00000 -0.02865 -0.02853 1.73593 D8 -3.02903 -0.00332 0.00000 -0.02602 -0.02656 -3.05559 D9 0.39158 0.01057 0.00000 0.08434 0.08390 0.47549 D10 -1.27371 -0.00674 0.00000 -0.00774 -0.00766 -1.28137 D11 -3.07926 0.00206 0.00000 -0.02837 -0.02793 -3.10720 D12 -0.26986 -0.01047 0.00000 -0.03067 -0.03046 -0.30031 D13 1.08242 0.00949 0.00000 0.00455 0.00479 1.08721 D14 0.22954 0.00002 0.00000 -0.03556 -0.03555 0.19399 D15 3.03895 -0.01250 0.00000 -0.03787 -0.03808 3.00087 D16 -1.89196 0.00745 0.00000 -0.00264 -0.00283 -1.89480 D17 1.20125 -0.00898 0.00000 -0.05910 -0.05820 1.14306 D18 -2.98465 -0.01133 0.00000 -0.06371 -0.06283 -3.04749 D19 -0.90382 -0.00749 0.00000 -0.06261 -0.06167 -0.96549 D20 -1.66185 0.00280 0.00000 0.04746 0.04698 -1.61487 D21 0.43543 0.00044 0.00000 0.04285 0.04234 0.47777 D22 2.51627 0.00429 0.00000 0.04396 0.04350 2.55977 D23 2.76439 0.00536 0.00000 0.01638 0.01631 2.78070 D24 -1.42151 0.00300 0.00000 0.01178 0.01167 -1.40984 D25 0.65932 0.00685 0.00000 0.01288 0.01284 0.67216 D26 -1.16415 -0.01237 0.00000 0.00156 0.00112 -1.16304 D27 0.99971 -0.00316 0.00000 -0.00438 -0.00285 0.99686 D28 -3.11401 -0.01291 0.00000 -0.03734 -0.03595 3.13322 D29 0.92951 -0.00289 0.00000 0.01704 0.01557 0.94508 D30 3.09337 0.00632 0.00000 0.01111 0.01160 3.10497 D31 -1.02034 -0.00342 0.00000 -0.02185 -0.02151 -1.04185 D32 3.06065 -0.00601 0.00000 0.02046 0.01850 3.07915 D33 -1.05868 0.00320 0.00000 0.01452 0.01453 -1.04414 D34 1.11079 -0.00654 0.00000 -0.01844 -0.01857 1.09222 D35 -0.26347 0.01421 0.00000 0.04541 0.04586 -0.21761 D36 1.76168 0.01131 0.00000 0.02590 0.02642 1.78810 D37 -2.46895 0.01168 0.00000 0.02877 0.02916 -2.43979 D38 2.55979 0.00348 0.00000 0.04415 0.04427 2.60406 D39 -1.69824 0.00058 0.00000 0.02464 0.02483 -1.67341 D40 0.35432 0.00094 0.00000 0.02751 0.02757 0.38189 D41 -1.74884 -0.00161 0.00000 0.03351 0.03348 -1.71535 D42 0.27632 -0.00450 0.00000 0.01400 0.01404 0.29036 D43 2.32887 -0.00414 0.00000 0.01687 0.01678 2.34565 D44 -1.06317 0.00244 0.00000 -0.00088 -0.00012 -1.06328 D45 1.10443 0.00701 0.00000 0.00701 0.00732 1.11175 D46 3.10540 0.00611 0.00000 0.03191 0.03187 3.13727 D47 3.03744 0.00025 0.00000 0.01168 0.01192 3.04936 D48 -1.07815 0.00482 0.00000 0.01956 0.01936 -1.05879 D49 0.92283 0.00392 0.00000 0.04446 0.04391 0.96674 D50 1.06515 -0.00018 0.00000 0.00219 0.00256 1.06770 D51 -3.05044 0.00439 0.00000 0.01008 0.00999 -3.04045 D52 -1.04947 0.00349 0.00000 0.03498 0.03454 -1.01492 D53 0.79019 -0.00485 0.00000 -0.00228 -0.00210 0.78809 D54 -1.19721 -0.00337 0.00000 -0.00116 -0.00051 -1.19772 D55 3.00286 -0.00336 0.00000 0.01008 0.01033 3.01319 D56 -1.27036 -0.00314 0.00000 -0.00207 -0.00213 -1.27250 D57 3.02542 -0.00166 0.00000 -0.00096 -0.00054 3.02487 D58 0.94230 -0.00164 0.00000 0.01029 0.01030 0.95260 D59 2.92004 -0.00272 0.00000 -0.00407 -0.00413 2.91591 D60 0.93263 -0.00124 0.00000 -0.00296 -0.00254 0.93009 D61 -1.15049 -0.00123 0.00000 0.00829 0.00830 -1.14218 D62 -0.33381 0.00279 0.00000 -0.01223 -0.01207 -0.34588 D63 1.73027 -0.00182 0.00000 -0.01851 -0.01895 1.71131 D64 -2.43395 0.00089 0.00000 -0.01946 -0.01920 -2.45316 D65 -1.77068 0.00001 0.00000 0.02820 0.02867 -1.74200 D66 0.60703 -0.00240 0.00000 0.02268 0.02274 0.62977 D67 2.55822 0.00631 0.00000 0.03524 0.03541 2.59363 D68 0.06728 -0.00159 0.00000 -0.00426 -0.00520 0.06208 D69 -1.27024 -0.01787 0.00000 -0.03006 -0.03030 -1.30054 D70 2.26208 -0.00176 0.00000 -0.03935 -0.03985 2.22223 D71 1.14131 0.01691 0.00000 0.14571 0.14511 1.28642 D72 2.22982 -0.00445 0.00000 0.10594 0.10614 2.33596 D73 -0.19621 0.00063 0.00000 0.11990 0.12001 -0.07620 D74 -2.94707 0.01674 0.00000 0.11062 0.11046 -2.83661 D75 -2.22860 0.00573 0.00000 0.03851 0.03805 -2.19055 D76 -1.14009 -0.01563 0.00000 -0.00125 -0.00092 -1.14101 D77 2.71706 -0.01055 0.00000 0.01271 0.01295 2.73001 D78 -0.03380 0.00556 0.00000 0.00342 0.00340 -0.03040 D79 0.89332 0.01373 0.00000 0.04369 0.04352 0.93684 D80 -2.23769 0.01106 0.00000 0.03419 0.03387 -2.20382 D81 -0.28395 -0.01002 0.00000 -0.07976 -0.07947 -0.36343 D82 2.86823 -0.01269 0.00000 -0.08926 -0.08913 2.77910 D83 3.07151 -0.00090 0.00000 0.01815 0.01819 3.08969 D84 -0.05950 -0.00358 0.00000 0.00865 0.00853 -0.05096 D85 -0.87422 -0.01505 0.00000 -0.05688 -0.05624 -0.93046 D86 2.27071 -0.01683 0.00000 -0.06273 -0.06222 2.20849 D87 -1.74159 0.00682 0.00000 0.00651 0.00559 -1.73601 D88 1.40334 0.00504 0.00000 0.00065 -0.00039 1.40295 D89 -3.02734 -0.00449 0.00000 -0.00923 -0.00887 -3.03621 D90 0.11760 -0.00626 0.00000 -0.01508 -0.01485 0.10275 D91 0.46868 0.00934 0.00000 -0.01390 -0.01391 0.45477 D92 -2.66958 0.00757 0.00000 -0.01976 -0.01989 -2.68946 D93 0.13019 0.00128 0.00000 -0.01612 -0.01607 0.11412 D94 -3.00221 -0.00121 0.00000 -0.02466 -0.02448 -3.02669 D95 -0.15090 0.00269 0.00000 0.01793 0.01789 -0.13302 D96 2.99368 0.00104 0.00000 0.01257 0.01264 3.00631 Item Value Threshold Converged? Maximum Force 0.083164 0.000450 NO RMS Force 0.013299 0.000300 NO Maximum Displacement 0.197676 0.001800 NO RMS Displacement 0.034720 0.001200 NO Predicted change in Energy=-3.563842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168562 -0.868973 0.085328 2 1 0 -1.708979 -1.384496 -0.709067 3 6 0 -0.802613 0.482984 -0.025893 4 1 0 -1.154964 1.098737 -0.854785 5 6 0 -0.685825 -1.600274 1.188283 6 1 0 -0.880000 -2.670064 1.269355 7 6 0 0.186725 1.001198 0.831033 8 1 0 0.458486 2.056179 0.778381 9 6 0 -0.377928 -0.815766 2.439808 10 1 0 -1.335675 -0.411083 2.814507 11 1 0 0.083020 -1.444192 3.221480 12 6 0 0.596997 0.289531 2.098472 13 1 0 1.553661 -0.196363 1.853393 14 1 0 0.763743 0.979169 2.940330 15 6 0 1.206732 -1.619053 0.295611 16 1 0 0.420140 -2.175450 -0.207778 17 6 0 1.613630 -0.291376 0.062824 18 1 0 1.260467 0.396436 -0.704005 19 8 0 2.440076 -3.427480 1.475736 20 8 0 3.690137 0.838447 0.825642 21 8 0 3.415584 -1.400962 1.149278 22 6 0 2.324387 -2.297739 1.014726 23 6 0 2.969823 -0.140642 0.679171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090357 0.000000 3 C 1.405018 2.185339 0.000000 4 H 2.180798 2.548453 1.091038 0.000000 5 C 1.408669 2.166412 2.414090 3.417438 0.000000 6 H 2.174653 2.500809 3.409599 4.334909 1.090287 7 C 2.427018 3.414255 1.407714 2.156763 2.767062 8 H 3.418204 4.329971 2.170753 2.487397 3.853196 9 C 2.484253 3.465626 2.819005 3.888888 1.508830 10 H 2.772366 3.674570 3.025126 3.971891 2.116857 11 H 3.425316 4.320188 3.878632 4.961353 2.179306 12 C 2.917547 4.000271 2.551325 3.527876 2.458748 13 H 3.314959 4.315400 3.089539 4.043286 2.725552 14 H 3.911581 5.001936 3.390892 4.254249 3.438669 15 C 2.499772 3.092857 2.925644 3.779868 2.092603 16 H 2.077684 2.325951 2.931805 3.690512 1.871624 17 C 2.841604 3.581962 2.538845 3.231027 2.875303 18 H 2.850349 3.462565 2.173391 2.519974 3.369816 19 O 4.636967 5.114861 5.297325 6.232358 3.632157 20 O 5.202913 6.037156 4.586531 5.134840 5.022740 21 O 4.735968 5.451134 4.766914 5.581637 4.106434 22 C 3.886624 4.480348 4.312011 5.209319 3.094827 23 C 4.243742 5.036424 3.888097 4.571974 3.969066 6 7 8 9 10 6 H 0.000000 7 C 3.848141 0.000000 8 H 4.936595 1.090693 0.000000 9 C 2.249546 2.491656 3.421695 0.000000 10 H 2.774550 2.871657 3.667726 1.105191 0.000000 11 H 2.498192 3.421246 4.285126 1.103813 1.801565 12 C 3.410009 1.510362 2.209722 1.512835 2.176876 13 H 3.518948 2.085158 2.725620 2.111534 3.052558 14 H 4.337159 2.186908 2.434576 2.185343 2.521148 15 C 2.531254 2.862308 3.781569 2.784600 3.777282 16 H 2.029022 3.350329 4.345189 3.081456 3.915366 17 C 3.651309 2.072909 2.712452 3.145050 4.035405 18 H 4.228377 1.968503 2.365457 3.746643 4.446569 19 O 3.411623 5.010631 5.872267 3.961266 5.014703 20 O 5.778640 3.507194 3.453791 4.678793 5.547585 21 O 4.480745 4.036977 4.564408 4.049525 5.131015 22 C 3.235979 3.935267 4.742789 3.395528 4.493855 23 C 4.644074 3.012058 3.338065 3.842274 4.813534 11 12 13 14 15 11 H 0.000000 12 C 2.128641 0.000000 13 H 2.364640 1.100619 0.000000 14 H 2.532806 1.100967 1.785295 0.000000 15 C 3.139111 2.695325 2.138011 3.733836 0.000000 16 H 3.522528 3.380267 3.074098 4.469930 1.087062 17 C 3.694437 2.348374 1.794091 3.258318 1.408006 18 H 4.492630 2.881927 2.641526 3.723908 2.250404 19 O 3.540729 4.195344 3.371716 4.936971 2.486814 20 O 4.895077 3.389531 2.586820 3.613239 3.533771 21 O 3.924522 3.420989 2.326713 3.988126 2.378096 22 C 3.259146 3.294290 2.390221 4.108732 1.492278 23 C 4.061552 2.798172 1.840493 3.351657 2.332661 16 17 18 19 20 16 H 0.000000 17 C 2.246637 0.000000 18 H 2.750816 1.088961 0.000000 19 O 2.912377 3.537581 4.556872 0.000000 20 O 4.565568 2.484004 2.904908 4.492595 0.000000 21 O 3.378478 2.378782 3.363009 2.272656 2.279270 22 C 2.266192 2.331691 3.368166 1.225655 3.425885 23 C 3.380533 1.497286 2.263521 3.423222 1.224305 21 22 23 21 O 0.000000 22 C 1.418811 0.000000 23 C 1.417078 2.276455 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282112 -0.601739 -0.851053 2 1 0 -2.712170 -1.110685 -1.714129 3 6 0 -2.290822 0.798716 -0.738239 4 1 0 -2.838672 1.420650 -1.447763 5 6 0 -1.562861 -1.341923 0.107672 6 1 0 -1.464467 -2.423397 0.010420 7 6 0 -1.425509 1.420741 0.181531 8 1 0 -1.443675 2.504454 0.303379 9 6 0 -1.401601 -0.712201 1.469294 10 1 0 -2.409267 -0.643975 1.918073 11 1 0 -0.748481 -1.309561 2.128838 12 6 0 -0.771933 0.653708 1.306561 13 1 0 0.263325 0.487480 0.971940 14 1 0 -0.744854 1.220336 2.250133 15 6 0 0.214729 -0.710592 -0.798187 16 1 0 -0.425306 -1.370535 -1.378303 17 6 0 0.244977 0.697042 -0.809775 18 1 0 -0.319070 1.377395 -1.446018 19 8 0 1.944159 -2.285149 0.046848 20 8 0 1.991645 2.206796 0.106779 21 8 0 2.333373 -0.046078 0.053347 22 6 0 1.510100 -1.169623 -0.216638 23 6 0 1.546570 1.106420 -0.193227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661569 0.8327347 0.6308177 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 469.8965262837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001490 0.001954 -0.006527 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.439367878142E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008515530 0.011461929 0.020133776 2 1 -0.004639035 0.000068282 -0.004737289 3 6 0.000301256 0.000460200 0.021373330 4 1 -0.003946322 0.001943955 -0.004340774 5 6 -0.021047667 0.027889126 0.012791870 6 1 -0.002919156 -0.006413630 0.004965381 7 6 -0.032433852 -0.007398191 0.016784430 8 1 0.006544357 0.004429468 -0.004915131 9 6 0.004323155 -0.006454578 -0.016246712 10 1 -0.009072407 0.004856482 0.006156546 11 1 0.001468866 -0.009234199 0.007532149 12 6 -0.035637062 0.014982274 0.011996841 13 1 0.009107773 0.003586697 0.046923871 14 1 -0.003509770 0.008599308 0.008364368 15 6 0.024016892 -0.006248591 -0.016443240 16 1 0.025241512 -0.018618917 -0.024638856 17 6 0.024141958 -0.020040704 -0.053046062 18 1 0.020975579 -0.005743632 -0.020571947 19 8 0.005462523 0.015143263 -0.005100537 20 8 -0.000125982 -0.014742342 0.000277298 21 8 -0.010705445 0.003995863 -0.001216657 22 6 -0.004879037 -0.009587845 0.004603372 23 6 0.015847391 0.007065780 -0.010646027 ------------------------------------------------------------------- Cartesian Forces: Max 0.053046062 RMS 0.015762948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058925062 RMS 0.009514017 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10700 -0.00335 0.00456 0.00763 0.00835 Eigenvalues --- 0.00996 0.01123 0.01402 0.01567 0.01703 Eigenvalues --- 0.02157 0.02331 0.02422 0.02888 0.02967 Eigenvalues --- 0.03378 0.03440 0.03581 0.03937 0.04252 Eigenvalues --- 0.04486 0.04673 0.04922 0.05380 0.05556 Eigenvalues --- 0.06635 0.06768 0.07133 0.08456 0.08912 Eigenvalues --- 0.09724 0.10029 0.10142 0.10644 0.12256 Eigenvalues --- 0.13522 0.14480 0.14999 0.15533 0.18355 Eigenvalues --- 0.21730 0.23711 0.27890 0.28874 0.32943 Eigenvalues --- 0.33124 0.35098 0.36342 0.37551 0.39061 Eigenvalues --- 0.39650 0.40068 0.40147 0.40734 0.41254 Eigenvalues --- 0.42469 0.42602 0.44223 0.45224 0.50798 Eigenvalues --- 0.61584 0.93949 0.953171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R5 A42 1 0.54911 0.43206 0.17667 -0.17143 -0.16556 D72 R3 R19 D35 D9 1 -0.15567 -0.15235 -0.14994 -0.14424 -0.13765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01090 -0.00068 0.03571 -0.10700 2 R2 -0.09687 0.17667 0.00282 -0.00335 3 R3 0.05119 -0.15235 -0.00845 0.00456 4 R4 0.01126 0.00052 -0.00905 0.00763 5 R5 0.04549 -0.17143 -0.00529 0.00835 6 R6 0.01086 -0.00151 -0.00205 0.00996 7 R7 -0.01947 -0.01104 0.00302 0.01123 8 R8 -0.10474 0.43206 0.01186 0.01402 9 R9 0.01108 0.00108 -0.00106 0.01567 10 R10 -0.00908 -0.01518 0.01153 0.01703 11 R11 -0.15213 0.54911 -0.00705 0.02157 12 R12 0.01884 0.00365 -0.00813 0.02331 13 R13 0.01810 0.00064 0.00662 0.02422 14 R14 -0.01431 0.02488 0.00706 0.02888 15 R15 0.01239 0.03734 0.00619 0.02967 16 R16 0.01658 0.00238 -0.01331 0.03378 17 R17 0.36851 -0.03688 0.00804 0.03440 18 R18 0.00914 -0.01302 0.00139 0.03581 19 R19 0.06600 -0.14994 -0.00816 0.03937 20 R20 -0.02099 0.03031 0.00334 0.04252 21 R21 0.01015 -0.02434 0.01041 0.04486 22 R22 -0.01895 0.02162 -0.00681 0.04673 23 R23 -0.01753 -0.00264 -0.00282 0.04922 24 R24 -0.01826 -0.00029 0.00870 0.05380 25 R25 -0.01847 0.00162 -0.02138 0.05556 26 R26 -0.01747 0.00587 -0.00569 0.06635 27 A1 0.01005 -0.03846 -0.00366 0.06768 28 A2 -0.00072 0.02807 0.00503 0.07133 29 A3 -0.01368 0.01393 -0.02270 0.08456 30 A4 0.00889 -0.03847 0.01971 0.08912 31 A5 -0.01226 0.01292 -0.02064 0.09724 32 A6 -0.00250 0.02870 -0.01607 0.10029 33 A7 -0.00796 0.01602 0.01578 0.10142 34 A8 -0.03694 0.01867 0.01009 0.10644 35 A9 0.05734 -0.01437 0.06892 0.12256 36 A10 -0.01418 0.00890 0.02940 0.13522 37 A11 -0.00210 -0.02342 0.01402 0.14480 38 A12 0.09759 -0.07349 -0.01248 0.14999 39 A13 -0.01034 0.01614 0.03360 0.15533 40 A14 0.00011 0.00879 -0.00954 0.18355 41 A15 0.04812 -0.01840 0.01187 0.21730 42 A16 -0.03504 0.01589 -0.00263 0.23711 43 A17 -0.03834 0.00075 -0.01493 0.27890 44 A18 0.13109 -0.11019 -0.01129 0.28874 45 A19 -0.00841 -0.01021 -0.01875 0.32943 46 A20 0.01730 -0.00347 -0.01309 0.33124 47 A21 -0.01543 0.02809 -0.01216 0.35098 48 A22 -0.00261 0.00087 0.03155 0.36342 49 A23 0.01251 -0.02898 0.00036 0.37551 50 A24 -0.00282 0.01290 -0.00566 0.39061 51 A25 0.00488 -0.01429 0.01029 0.39650 52 A26 -0.01909 0.07724 0.00131 0.40068 53 A27 0.01290 -0.03053 0.00073 0.40147 54 A28 -0.01763 -0.00057 0.01016 0.40734 55 A29 0.01796 -0.01280 0.00152 0.41254 56 A30 -0.00400 -0.01069 0.02133 0.42469 57 A31 -0.08773 0.09900 0.00884 0.42602 58 A32 0.17560 -0.07610 -0.00315 0.44223 59 A33 -0.01103 -0.01258 0.01200 0.45224 60 A34 -0.03047 -0.00151 -0.00058 0.50798 61 A35 -0.00992 0.00696 0.01377 0.61584 62 A36 -0.03169 0.00640 -0.00881 0.93949 63 A37 -0.00751 0.01817 -0.01621 0.95317 64 A38 -0.01587 -0.01010 0.000001000.00000 65 A39 0.20990 -0.10190 0.000001000.00000 66 A40 -0.04741 0.00047 0.000001000.00000 67 A41 -0.00497 0.03954 0.000001000.00000 68 A42 0.16490 -0.16556 0.000001000.00000 69 A43 -0.03786 0.04714 0.000001000.00000 70 A44 -0.01155 0.01677 0.000001000.00000 71 A45 -0.00726 0.02261 0.000001000.00000 72 A46 -0.04322 0.00506 0.000001000.00000 73 A47 0.02787 -0.01942 0.000001000.00000 74 A48 0.03705 0.00210 0.000001000.00000 75 A49 -0.00539 -0.01124 0.000001000.00000 76 A50 -0.03167 0.00913 0.000001000.00000 77 A51 0.03452 0.00293 0.000001000.00000 78 A52 -0.00771 -0.01108 0.000001000.00000 79 A53 -0.02681 0.00814 0.000001000.00000 80 D1 -0.04837 0.01694 0.000001000.00000 81 D2 -0.00635 -0.00822 0.000001000.00000 82 D3 -0.08793 0.05130 0.000001000.00000 83 D4 -0.04591 0.02614 0.000001000.00000 84 D5 -0.02285 0.01356 0.000001000.00000 85 D6 0.14394 -0.10901 0.000001000.00000 86 D7 0.00807 -0.02065 0.000001000.00000 87 D8 0.01502 -0.01508 0.000001000.00000 88 D9 0.18181 -0.13765 0.000001000.00000 89 D10 0.04594 -0.04929 0.000001000.00000 90 D11 0.00454 -0.01653 0.000001000.00000 91 D12 -0.16315 0.13171 0.000001000.00000 92 D13 0.02184 -0.01071 0.000001000.00000 93 D14 0.04441 -0.03475 0.000001000.00000 94 D15 -0.12328 0.11349 0.000001000.00000 95 D16 0.06172 -0.02894 0.000001000.00000 96 D17 -0.12198 0.08099 0.000001000.00000 97 D18 -0.12043 0.07343 0.000001000.00000 98 D19 -0.12336 0.10583 0.000001000.00000 99 D20 0.04077 -0.04136 0.000001000.00000 100 D21 0.04232 -0.04893 0.000001000.00000 101 D22 0.03939 -0.01652 0.000001000.00000 102 D23 -0.01408 0.03063 0.000001000.00000 103 D24 -0.01253 0.02306 0.000001000.00000 104 D25 -0.01546 0.05547 0.000001000.00000 105 D26 -0.00922 -0.02079 0.000001000.00000 106 D27 -0.00348 -0.01367 0.000001000.00000 107 D28 -0.04596 -0.00086 0.000001000.00000 108 D29 -0.00570 -0.00947 0.000001000.00000 109 D30 0.00004 -0.00235 0.000001000.00000 110 D31 -0.04244 0.01046 0.000001000.00000 111 D32 0.01095 -0.03209 0.000001000.00000 112 D33 0.01668 -0.02497 0.000001000.00000 113 D34 -0.02580 -0.01216 0.000001000.00000 114 D35 0.20578 -0.14424 0.000001000.00000 115 D36 0.17699 -0.10939 0.000001000.00000 116 D37 0.16716 -0.09068 0.000001000.00000 117 D38 0.04956 -0.00243 0.000001000.00000 118 D39 0.02077 0.03242 0.000001000.00000 119 D40 0.01094 0.05113 0.000001000.00000 120 D41 0.06473 -0.05015 0.000001000.00000 121 D42 0.03594 -0.01530 0.000001000.00000 122 D43 0.02611 0.00341 0.000001000.00000 123 D44 -0.00059 0.00170 0.000001000.00000 124 D45 0.02373 0.00595 0.000001000.00000 125 D46 0.05066 -0.02024 0.000001000.00000 126 D47 -0.00287 -0.00665 0.000001000.00000 127 D48 0.02145 -0.00240 0.000001000.00000 128 D49 0.04838 -0.02859 0.000001000.00000 129 D50 -0.01914 0.02224 0.000001000.00000 130 D51 0.00518 0.02649 0.000001000.00000 131 D52 0.03211 0.00030 0.000001000.00000 132 D53 -0.06896 0.04346 0.000001000.00000 133 D54 -0.03910 -0.04035 0.000001000.00000 134 D55 -0.03321 -0.01961 0.000001000.00000 135 D56 -0.05637 0.05568 0.000001000.00000 136 D57 -0.02651 -0.02813 0.000001000.00000 137 D58 -0.02061 -0.00739 0.000001000.00000 138 D59 -0.05884 0.06371 0.000001000.00000 139 D60 -0.02898 -0.02010 0.000001000.00000 140 D61 -0.02309 0.00064 0.000001000.00000 141 D62 0.01071 -0.03933 0.000001000.00000 142 D63 -0.00101 -0.01876 0.000001000.00000 143 D64 0.00805 -0.04027 0.000001000.00000 144 D65 0.01160 0.00373 0.000001000.00000 145 D66 0.10760 -0.04588 0.000001000.00000 146 D67 0.00590 0.01223 0.000001000.00000 147 D68 -0.00283 0.00113 0.000001000.00000 148 D69 -0.25904 0.13641 0.000001000.00000 149 D70 -0.07432 0.00969 0.000001000.00000 150 D71 0.21176 -0.10392 0.000001000.00000 151 D72 0.18118 -0.15567 0.000001000.00000 152 D73 -0.04445 0.03137 0.000001000.00000 153 D74 0.14027 -0.09536 0.000001000.00000 154 D75 0.04787 -0.00105 0.000001000.00000 155 D76 0.01729 -0.05280 0.000001000.00000 156 D77 -0.20834 0.13424 0.000001000.00000 157 D78 -0.02362 0.00751 0.000001000.00000 158 D79 0.06419 -0.01446 0.000001000.00000 159 D80 0.06749 -0.00969 0.000001000.00000 160 D81 -0.12651 0.07842 0.000001000.00000 161 D82 -0.12321 0.08319 0.000001000.00000 162 D83 0.02098 -0.01707 0.000001000.00000 163 D84 0.02428 -0.01230 0.000001000.00000 164 D85 -0.03897 0.00681 0.000001000.00000 165 D86 -0.03876 0.00289 0.000001000.00000 166 D87 -0.00305 0.05803 0.000001000.00000 167 D88 -0.00285 0.05411 0.000001000.00000 168 D89 0.01522 0.00343 0.000001000.00000 169 D90 0.01542 -0.00050 0.000001000.00000 170 D91 0.17686 -0.11546 0.000001000.00000 171 D92 0.17706 -0.11938 0.000001000.00000 172 D93 -0.01205 0.00997 0.000001000.00000 173 D94 -0.00931 0.01400 0.000001000.00000 174 D95 -0.00306 -0.00413 0.000001000.00000 175 D96 -0.00278 -0.00750 0.000001000.00000 RFO step: Lambda0=1.082354693D-02 Lambda=-7.23585025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.03702603 RMS(Int)= 0.00178278 Iteration 2 RMS(Cart)= 0.00141911 RMS(Int)= 0.00082216 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00082214 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06048 0.00572 0.00000 0.00761 0.00761 2.06809 R2 2.65510 -0.00703 0.00000 -0.02347 -0.02322 2.63188 R3 2.66200 -0.00579 0.00000 0.01203 0.01200 2.67399 R4 2.06176 0.00567 0.00000 0.00778 0.00778 2.06954 R5 2.66019 -0.01081 0.00000 -0.00057 -0.00028 2.65991 R6 2.06034 0.00718 0.00000 0.00722 0.00722 2.06757 R7 2.85128 -0.00276 0.00000 -0.00125 -0.00061 2.85066 R8 3.95445 0.05768 0.00000 -0.08053 -0.08094 3.87351 R9 2.06111 0.00615 0.00000 0.00719 0.00719 2.06830 R10 2.85417 -0.00268 0.00000 -0.00655 -0.00782 2.84635 R11 3.91723 0.05893 0.00000 0.09615 0.09660 4.01383 R12 2.08851 0.01173 0.00000 0.01382 0.01382 2.10233 R13 2.08590 0.01120 0.00000 0.01356 0.01356 2.09947 R14 2.85884 -0.00304 0.00000 0.00136 0.00172 2.86057 R15 2.07987 0.01906 0.00000 0.01034 0.00992 2.08979 R16 2.08053 0.01125 0.00000 0.01295 0.01295 2.09348 R17 3.39034 0.05178 0.00000 0.18089 0.18134 3.57168 R18 2.05425 0.00267 0.00000 0.01594 0.01594 2.07019 R19 2.66075 0.00107 0.00000 0.02012 0.02017 2.68092 R20 2.82000 -0.00560 0.00000 -0.00506 -0.00477 2.81523 R21 2.05784 0.00406 0.00000 0.00321 0.00321 2.06105 R22 2.82946 0.00392 0.00000 -0.01513 -0.01507 2.81439 R23 2.31615 -0.01536 0.00000 -0.00397 -0.00397 2.31218 R24 2.31360 -0.01183 0.00000 -0.00318 -0.00318 2.31042 R25 2.68116 -0.00409 0.00000 -0.00792 -0.00831 2.67285 R26 2.67789 -0.00665 0.00000 0.00331 0.00271 2.68060 A1 2.12512 -0.00288 0.00000 -0.00305 -0.00283 2.12229 A2 2.08845 0.00268 0.00000 -0.00122 -0.00111 2.08735 A3 2.06265 0.00005 0.00000 0.00106 0.00036 2.06301 A4 2.11658 -0.00366 0.00000 -0.00097 -0.00089 2.11568 A5 2.08184 0.00241 0.00000 -0.00257 -0.00272 2.07911 A6 2.07337 0.00145 0.00000 0.00392 0.00404 2.07741 A7 2.10200 0.00485 0.00000 0.00384 0.00312 2.10512 A8 2.03695 -0.00480 0.00000 -0.02193 -0.02385 2.01311 A9 1.55138 0.00480 0.00000 0.03045 0.03075 1.58213 A10 2.07697 -0.00364 0.00000 -0.01340 -0.01458 2.06239 A11 1.75583 -0.00442 0.00000 -0.00615 -0.00607 1.74977 A12 1.74563 0.00940 0.00000 0.05803 0.05865 1.80428 A13 2.09647 0.00080 0.00000 0.00144 0.00101 2.09748 A14 2.12737 -0.00048 0.00000 0.00036 -0.00001 2.12736 A15 1.59944 0.00412 0.00000 -0.01259 -0.01233 1.58710 A16 2.01373 -0.00278 0.00000 0.00120 0.00189 2.01561 A17 1.99735 -0.00721 0.00000 -0.03135 -0.03159 1.96576 A18 1.40016 0.01039 0.00000 0.03651 0.03637 1.43654 A19 1.87001 -0.00120 0.00000 0.00503 0.00518 1.87519 A20 1.95691 -0.00031 0.00000 -0.00021 -0.00046 1.95645 A21 1.90100 0.00124 0.00000 -0.01244 -0.01219 1.88881 A22 1.90738 -0.00070 0.00000 -0.00589 -0.00588 1.90149 A23 1.94704 -0.00086 0.00000 0.00618 0.00602 1.95307 A24 1.88244 0.00179 0.00000 0.00732 0.00733 1.88976 A25 1.93750 -0.00143 0.00000 0.00373 0.00318 1.94068 A26 1.83099 -0.00037 0.00000 0.00498 0.00457 1.83556 A27 1.96889 0.00090 0.00000 0.00141 0.00158 1.97047 A28 1.86277 -0.00137 0.00000 -0.01922 -0.01867 1.84410 A29 1.96354 0.00224 0.00000 0.00780 0.00795 1.97149 A30 1.89142 -0.00027 0.00000 -0.00043 -0.00043 1.89100 A31 1.84904 0.00714 0.00000 -0.00440 -0.00490 1.84414 A32 1.10147 0.01709 0.00000 0.14408 0.14624 1.24771 A33 1.90015 -0.00670 0.00000 0.00944 0.00951 1.90965 A34 2.06675 -0.00261 0.00000 -0.04393 -0.04432 2.02243 A35 2.23342 0.00178 0.00000 -0.01942 -0.02681 2.20660 A36 2.13212 -0.00542 0.00000 -0.01983 -0.02086 2.11127 A37 1.86720 0.00088 0.00000 -0.00265 -0.00328 1.86392 A38 1.90475 -0.00643 0.00000 -0.02424 -0.02468 1.88007 A39 1.20668 0.01475 0.00000 0.04847 0.04813 1.25480 A40 1.99124 0.00202 0.00000 -0.01972 -0.01965 1.97159 A41 1.44574 0.00237 0.00000 0.00221 0.00138 1.44712 A42 2.28964 -0.00145 0.00000 0.00548 0.00608 2.29572 A43 1.17462 0.01205 0.00000 0.00174 0.00152 1.17615 A44 2.23736 -0.00118 0.00000 -0.00758 -0.00753 2.22983 A45 1.86359 0.00097 0.00000 0.00321 0.00311 1.86670 A46 2.11769 -0.00419 0.00000 0.00164 0.00182 2.11951 A47 1.86372 0.00875 0.00000 0.01161 0.01120 1.87492 A48 2.30657 0.00963 0.00000 0.01518 0.01489 2.32146 A49 1.91161 -0.00346 0.00000 -0.00365 -0.00315 1.90846 A50 2.06501 -0.00617 0.00000 -0.01151 -0.01180 2.05321 A51 2.29516 0.01321 0.00000 0.02422 0.02412 2.31928 A52 1.90916 -0.00680 0.00000 -0.00485 -0.00466 1.90451 A53 2.07886 -0.00642 0.00000 -0.01937 -0.01947 2.05939 D1 0.13660 -0.00055 0.00000 -0.01504 -0.01516 0.12144 D2 -2.84133 -0.00211 0.00000 -0.01812 -0.01857 -2.85990 D3 -3.13204 -0.00169 0.00000 -0.04418 -0.04432 3.10683 D4 0.17322 -0.00325 0.00000 -0.04727 -0.04773 0.12549 D5 -0.03828 -0.00277 0.00000 -0.03471 -0.03502 -0.07330 D6 -2.79039 0.00805 0.00000 0.05560 0.05519 -2.73521 D7 1.73593 -0.00457 0.00000 -0.02334 -0.02321 1.71272 D8 -3.05559 -0.00124 0.00000 -0.00605 -0.00633 -3.06191 D9 0.47549 0.00958 0.00000 0.08426 0.08388 0.55937 D10 -1.28137 -0.00304 0.00000 0.00532 0.00548 -1.27589 D11 -3.10720 0.00071 0.00000 -0.03191 -0.03163 -3.13883 D12 -0.30031 -0.00856 0.00000 -0.02102 -0.02082 -0.32114 D13 1.08721 0.00634 0.00000 0.01416 0.01439 1.10159 D14 0.19399 -0.00032 0.00000 -0.03448 -0.03452 0.15947 D15 3.00087 -0.00959 0.00000 -0.02359 -0.02371 2.97716 D16 -1.89480 0.00531 0.00000 0.01160 0.01150 -1.88329 D17 1.14306 -0.00653 0.00000 -0.04899 -0.04816 1.09490 D18 -3.04749 -0.00835 0.00000 -0.05311 -0.05232 -3.09981 D19 -0.96549 -0.00549 0.00000 -0.05231 -0.05149 -1.01697 D20 -1.61487 0.00215 0.00000 0.03592 0.03553 -1.57934 D21 0.47777 0.00033 0.00000 0.03180 0.03137 0.50914 D22 2.55977 0.00319 0.00000 0.03260 0.03221 2.59197 D23 2.78070 0.00278 0.00000 0.01103 0.01085 2.79155 D24 -1.40984 0.00096 0.00000 0.00691 0.00668 -1.40315 D25 0.67216 0.00381 0.00000 0.00770 0.00752 0.67968 D26 -1.16304 -0.00722 0.00000 0.00516 0.00321 -1.15982 D27 0.99686 -0.00143 0.00000 -0.00985 -0.00833 0.98853 D28 3.13322 -0.00793 0.00000 -0.03824 -0.03701 3.09622 D29 0.94508 -0.00167 0.00000 0.01482 0.01229 0.95736 D30 3.10497 0.00412 0.00000 -0.00019 0.00074 3.10572 D31 -1.04185 -0.00238 0.00000 -0.02858 -0.02793 -1.06978 D32 3.07915 -0.00388 0.00000 0.01781 0.01482 3.09397 D33 -1.04414 0.00191 0.00000 0.00280 0.00328 -1.04087 D34 1.09222 -0.00459 0.00000 -0.02559 -0.02540 1.06682 D35 -0.21761 0.01197 0.00000 0.04379 0.04405 -0.17356 D36 1.78810 0.00950 0.00000 0.02578 0.02619 1.81429 D37 -2.43979 0.00941 0.00000 0.02907 0.02933 -2.41045 D38 2.60406 0.00374 0.00000 0.05426 0.05424 2.65831 D39 -1.67341 0.00126 0.00000 0.03625 0.03638 -1.63703 D40 0.38189 0.00117 0.00000 0.03953 0.03953 0.42141 D41 -1.71535 0.00032 0.00000 0.03571 0.03570 -1.67965 D42 0.29036 -0.00216 0.00000 0.01770 0.01784 0.30820 D43 2.34565 -0.00224 0.00000 0.02098 0.02098 2.36664 D44 -1.06328 0.00162 0.00000 -0.01037 -0.00953 -1.07281 D45 1.11175 0.00412 0.00000 -0.00547 -0.00499 1.10676 D46 3.13727 0.00362 0.00000 0.01551 0.01542 -3.13049 D47 3.04936 0.00084 0.00000 0.00598 0.00609 3.05545 D48 -1.05879 0.00334 0.00000 0.01088 0.01063 -1.04815 D49 0.96674 0.00284 0.00000 0.03185 0.03104 0.99777 D50 1.06770 -0.00041 0.00000 -0.01038 -0.01001 1.05769 D51 -3.04045 0.00209 0.00000 -0.00548 -0.00547 -3.04592 D52 -1.01492 0.00159 0.00000 0.01550 0.01494 -0.99999 D53 0.78809 -0.00441 0.00000 -0.00720 -0.00707 0.78102 D54 -1.19772 -0.00250 0.00000 -0.00432 -0.00375 -1.20147 D55 3.01319 -0.00258 0.00000 0.00400 0.00417 3.01736 D56 -1.27250 -0.00319 0.00000 -0.00924 -0.00933 -1.28182 D57 3.02487 -0.00129 0.00000 -0.00637 -0.00601 3.01887 D58 0.95260 -0.00136 0.00000 0.00195 0.00192 0.95452 D59 2.91591 -0.00297 0.00000 -0.01040 -0.01047 2.90544 D60 0.93009 -0.00106 0.00000 -0.00753 -0.00715 0.92294 D61 -1.14218 -0.00114 0.00000 0.00080 0.00078 -1.14141 D62 -0.34588 0.00131 0.00000 -0.01278 -0.01260 -0.35848 D63 1.71131 -0.00113 0.00000 -0.01497 -0.01537 1.69595 D64 -2.45316 0.00060 0.00000 -0.01692 -0.01673 -2.46989 D65 -1.74200 -0.00018 0.00000 0.02158 0.02195 -1.72005 D66 0.62977 -0.00034 0.00000 0.01657 0.01649 0.64626 D67 2.59363 0.00353 0.00000 0.01961 0.01960 2.61323 D68 0.06208 -0.00182 0.00000 0.00337 0.00236 0.06444 D69 -1.30054 -0.01587 0.00000 -0.03983 -0.03988 -1.34042 D70 2.22223 -0.00259 0.00000 -0.03300 -0.03357 2.18867 D71 1.28642 0.01532 0.00000 0.19159 0.18988 1.47630 D72 2.33596 0.00082 0.00000 0.15338 0.15265 2.48861 D73 -0.07620 0.00127 0.00000 0.14838 0.14764 0.07144 D74 -2.83661 0.01455 0.00000 0.15522 0.15395 -2.68266 D75 -2.19055 0.00534 0.00000 0.05385 0.05346 -2.13709 D76 -1.14101 -0.00916 0.00000 0.01564 0.01622 -1.12479 D77 2.73001 -0.00871 0.00000 0.01065 0.01121 2.74123 D78 -0.03040 0.00457 0.00000 0.01748 0.01753 -0.01287 D79 0.93684 0.00982 0.00000 0.03225 0.03217 0.96901 D80 -2.20382 0.00731 0.00000 0.01938 0.01891 -2.18490 D81 -0.36343 -0.00802 0.00000 -0.11711 -0.11761 -0.48104 D82 2.77910 -0.01053 0.00000 -0.12998 -0.13087 2.64823 D83 3.08969 -0.00034 0.00000 0.01100 0.01145 3.10114 D84 -0.05096 -0.00286 0.00000 -0.00187 -0.00181 -0.05277 D85 -0.93046 -0.01000 0.00000 -0.06718 -0.06676 -0.99722 D86 2.20849 -0.01127 0.00000 -0.06894 -0.06872 2.13978 D87 -1.73601 0.00358 0.00000 -0.02517 -0.02585 -1.76186 D88 1.40295 0.00232 0.00000 -0.02692 -0.02781 1.37514 D89 -3.03621 -0.00384 0.00000 -0.02683 -0.02650 -3.06271 D90 0.10275 -0.00511 0.00000 -0.02858 -0.02846 0.07429 D91 0.45477 0.00764 0.00000 -0.01808 -0.01816 0.43661 D92 -2.68946 0.00637 0.00000 -0.01983 -0.02012 -2.70958 D93 0.11412 0.00051 0.00000 -0.01520 -0.01524 0.09887 D94 -3.02669 -0.00161 0.00000 -0.02605 -0.02620 -3.05289 D95 -0.13302 0.00272 0.00000 0.02612 0.02623 -0.10679 D96 3.00631 0.00167 0.00000 0.02469 0.02468 3.03099 Item Value Threshold Converged? Maximum Force 0.058925 0.000450 NO RMS Force 0.009514 0.000300 NO Maximum Displacement 0.243727 0.001800 NO RMS Displacement 0.037100 0.001200 NO Predicted change in Energy=-2.927918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171746 -0.849679 0.109034 2 1 0 -1.730157 -1.361928 -0.680560 3 6 0 -0.813677 0.491569 -0.002918 4 1 0 -1.175199 1.108259 -0.832592 5 6 0 -0.633706 -1.598079 1.182666 6 1 0 -0.828525 -2.671439 1.266440 7 6 0 0.177162 1.009776 0.852034 8 1 0 0.469985 2.061957 0.780695 9 6 0 -0.380406 -0.819347 2.449554 10 1 0 -1.362873 -0.444128 2.812373 11 1 0 0.080459 -1.447821 3.241338 12 6 0 0.572091 0.312141 2.127201 13 1 0 1.542788 -0.168915 1.905205 14 1 0 0.715103 1.011267 2.974574 15 6 0 1.201816 -1.630446 0.270868 16 1 0 0.501285 -2.213680 -0.336753 17 6 0 1.628108 -0.300471 0.021671 18 1 0 1.289051 0.372953 -0.766414 19 8 0 2.413226 -3.414605 1.516842 20 8 0 3.726789 0.801804 0.777769 21 8 0 3.381215 -1.402566 1.173279 22 6 0 2.294654 -2.297118 1.032856 23 6 0 2.971614 -0.150733 0.646668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094386 0.000000 3 C 1.392729 2.175910 0.000000 4 H 2.172600 2.536319 1.095154 0.000000 5 C 1.415017 2.174760 2.409279 3.417417 0.000000 6 H 2.185452 2.513676 3.408242 4.337307 1.094110 7 C 2.414368 3.407593 1.407566 2.162531 2.750950 8 H 3.409404 4.324220 2.174386 2.493765 3.843901 9 C 2.470865 3.451643 2.814399 3.888424 1.508506 10 H 2.740263 3.630128 3.017119 3.966219 2.125848 11 H 3.425948 4.320531 3.884058 4.970626 2.184203 12 C 2.909259 3.998296 2.547538 3.528058 2.448475 13 H 3.325412 4.338390 3.103240 4.063762 2.702165 14 H 3.903157 4.997134 3.387139 4.251724 3.440771 15 C 2.503914 3.094153 2.939407 3.790557 2.049772 16 H 2.204145 2.413093 3.026374 3.753896 1.993942 17 C 2.854548 3.591346 2.567147 3.251587 2.854382 18 H 2.883879 3.483217 2.240192 2.572466 3.373554 19 O 4.627395 5.119538 5.289684 6.233211 3.563037 20 O 5.212508 6.048695 4.617526 5.168816 4.993725 21 O 4.708265 5.437324 4.750611 5.575721 4.019690 22 C 3.868392 4.473195 4.302479 5.207338 3.014365 23 C 4.236155 5.033406 3.893962 4.579228 3.921790 6 7 8 9 10 6 H 0.000000 7 C 3.838552 0.000000 8 H 4.932253 1.094495 0.000000 9 C 2.242948 2.491715 3.436593 0.000000 10 H 2.763395 2.885909 3.710464 1.112505 0.000000 11 H 2.494738 3.428980 4.304072 1.110989 1.809590 12 C 3.406521 1.506225 2.210285 1.513746 2.187576 13 H 3.506248 2.088880 2.718864 2.101916 3.056396 14 H 4.343136 2.189648 2.444819 2.197028 2.542138 15 C 2.489401 2.891097 3.798597 2.812114 3.800556 16 H 2.132643 3.450933 4.419360 3.238063 4.064898 17 C 3.634005 2.124028 2.738327 3.193428 4.093241 18 H 4.229060 2.064271 2.432519 3.814592 4.528580 19 O 3.335257 5.001709 5.857544 3.925518 4.976048 20 O 5.749182 3.556490 3.492100 4.721445 5.621086 21 O 4.397798 4.023500 4.542279 4.014824 5.109951 22 C 3.154192 3.930906 4.732287 3.368499 4.469648 23 C 4.602079 3.032807 3.342470 3.864386 4.854290 11 12 13 14 15 11 H 0.000000 12 C 2.140203 0.000000 13 H 2.357807 1.105871 0.000000 14 H 2.553634 1.107822 1.794837 0.000000 15 C 3.180328 2.759741 2.218872 3.811241 0.000000 16 H 3.683256 3.529285 3.208141 4.627190 1.095495 17 C 3.752051 2.433870 1.890050 3.357658 1.418681 18 H 4.564864 2.981733 2.737801 3.838209 2.257691 19 O 3.504844 4.201303 3.382749 4.959531 2.490620 20 O 4.942237 3.465956 2.642587 3.733641 3.542354 21 O 3.895370 3.426567 2.331828 4.022363 2.369822 22 C 3.240580 3.312559 2.419823 4.148574 1.489756 23 C 4.095549 2.857261 1.904151 3.444014 2.337297 16 17 18 19 20 16 H 0.000000 17 C 2.249126 0.000000 18 H 2.737856 1.090659 0.000000 19 O 2.921224 3.542566 4.563181 0.000000 20 O 4.554029 2.488203 2.917358 4.477698 0.000000 21 O 3.351433 2.369430 3.360361 2.259057 2.266074 22 C 2.258089 2.335247 3.373113 1.223551 3.423360 23 C 3.365322 1.489312 2.258776 3.423720 1.222621 21 22 23 21 O 0.000000 22 C 1.414411 0.000000 23 C 1.418512 2.283502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277882 -0.579054 -0.855231 2 1 0 -2.717339 -1.076336 -1.725443 3 6 0 -2.297112 0.806944 -0.719833 4 1 0 -2.850659 1.438341 -1.422888 5 6 0 -1.507252 -1.330084 0.063658 6 1 0 -1.403866 -2.413312 -0.050375 7 6 0 -1.439862 1.415823 0.215919 8 1 0 -1.442658 2.503446 0.338348 9 6 0 -1.409113 -0.747624 1.451715 10 1 0 -2.437003 -0.723413 1.876597 11 1 0 -0.758678 -1.356510 2.115409 12 6 0 -0.810595 0.638450 1.342164 13 1 0 0.241179 0.486100 1.036368 14 1 0 -0.817995 1.189521 2.303172 15 6 0 0.222977 -0.701479 -0.837857 16 1 0 -0.325328 -1.336582 -1.542211 17 6 0 0.265655 0.716560 -0.839420 18 1 0 -0.279379 1.400413 -1.491201 19 8 0 1.926850 -2.279912 0.061340 20 8 0 2.028181 2.196412 0.106463 21 8 0 2.303990 -0.052769 0.091989 22 6 0 1.490356 -1.169578 -0.210159 23 6 0 1.549421 1.113122 -0.196975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612101 0.8315352 0.6329773 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 469.3379884866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005528 0.002771 0.000351 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.145864613492E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0003 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 -0.005990237 0.003407494 0.010711465 2 1 -0.003759725 0.000541216 -0.002224083 3 6 -0.000921989 0.003418990 0.014697230 4 1 -0.002710009 0.001093592 -0.002157189 5 6 -0.008837174 0.020073575 0.010340259 6 1 -0.001920800 -0.003962122 0.002873368 7 6 -0.015425018 -0.008768302 0.012797109 8 1 0.005470846 0.001833306 -0.004559350 9 6 0.004179642 -0.005406585 -0.010351180 10 1 -0.004555794 0.002929127 0.004131008 11 1 -0.000020030 -0.005847721 0.003928292 12 6 -0.025790301 0.010323610 0.007621881 13 1 0.008051699 0.005091883 0.038905905 14 1 -0.004570180 0.005096909 0.004607590 15 6 0.001780800 -0.004527540 -0.011995940 16 1 0.022287706 -0.011030847 -0.017452280 17 6 0.008952508 -0.007602110 -0.037597334 18 1 0.017174161 -0.006859440 -0.016174636 19 8 0.003515875 0.009772450 -0.003171612 20 8 -0.000042284 -0.009929943 0.000325446 21 8 -0.006844642 0.003874444 -0.000615254 22 6 -0.001362329 -0.005713893 0.002910927 23 6 0.011337276 0.002191907 -0.007551620 ------------------------------------------------------------------- Cartesian Forces: Max 0.038905905 RMS 0.010822503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039537915 RMS 0.006405445 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10940 -0.00253 0.00459 0.00794 0.00918 Eigenvalues --- 0.00999 0.01122 0.01426 0.01568 0.01743 Eigenvalues --- 0.02179 0.02356 0.02453 0.02909 0.03004 Eigenvalues --- 0.03385 0.03429 0.03569 0.03941 0.04284 Eigenvalues --- 0.04483 0.04672 0.04926 0.05373 0.05568 Eigenvalues --- 0.06647 0.06776 0.07141 0.08508 0.08956 Eigenvalues --- 0.09705 0.10017 0.10106 0.10643 0.12241 Eigenvalues --- 0.13466 0.14470 0.15021 0.15432 0.18309 Eigenvalues --- 0.21685 0.23749 0.27814 0.28866 0.32897 Eigenvalues --- 0.33099 0.35089 0.36347 0.37580 0.39058 Eigenvalues --- 0.39639 0.40071 0.40147 0.40724 0.41255 Eigenvalues --- 0.42457 0.42606 0.44252 0.45241 0.50818 Eigenvalues --- 0.61544 0.93943 0.953021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R5 A42 1 0.53787 0.44186 0.17488 -0.17163 -0.16048 D72 R3 R19 D35 D9 1 -0.15506 -0.15421 -0.14892 -0.14550 -0.13775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00965 -0.00059 0.01571 -0.10940 2 R2 -0.08790 0.17488 -0.00116 -0.00253 3 R3 0.05134 -0.15421 -0.00698 0.00459 4 R4 0.00995 0.00045 0.00342 0.00794 5 R5 0.04178 -0.17163 -0.00369 0.00918 6 R6 0.00954 -0.00236 -0.00206 0.00999 7 R7 -0.01420 -0.01375 0.00307 0.01122 8 R8 -0.12722 0.44186 0.00949 0.01426 9 R9 0.00969 0.00092 -0.00109 0.01568 10 R10 -0.00861 -0.01748 0.00970 0.01743 11 R11 -0.12693 0.53787 -0.00428 0.02179 12 R12 0.01681 0.00364 -0.00522 0.02356 13 R13 0.01621 0.00055 -0.00685 0.02453 14 R14 -0.00850 0.02534 0.00299 0.02909 15 R15 0.00852 0.03336 0.00520 0.03004 16 R16 0.01496 0.00220 0.01463 0.03385 17 R17 0.36531 -0.04173 -0.00394 0.03429 18 R18 0.01008 -0.01350 0.00134 0.03569 19 R19 0.06452 -0.14892 -0.00716 0.03941 20 R20 -0.01564 0.02837 0.00236 0.04284 21 R21 0.00817 -0.02398 0.00898 0.04483 22 R22 -0.01710 0.02131 -0.00592 0.04672 23 R23 -0.01378 -0.00149 -0.00245 0.04926 24 R24 -0.01415 0.00069 0.00789 0.05373 25 R25 -0.01710 0.00237 -0.01635 0.05568 26 R26 -0.01356 0.00869 -0.00371 0.06647 27 A1 0.00814 -0.03993 -0.00273 0.06776 28 A2 0.00007 0.02582 0.00318 0.07141 29 A3 -0.01300 0.01829 -0.01423 0.08508 30 A4 0.00881 -0.03832 0.01448 0.08956 31 A5 -0.01453 0.01266 -0.01782 0.09705 32 A6 0.00167 0.02852 0.01594 0.10017 33 A7 -0.01113 0.01847 0.00819 0.10106 34 A8 -0.04590 0.02400 0.00608 0.10643 35 A9 0.06167 -0.01429 0.04939 0.12241 36 A10 -0.01914 0.01364 0.01886 0.13466 37 A11 -0.00030 -0.02456 0.00870 0.14470 38 A12 0.10052 -0.07849 -0.00881 0.15021 39 A13 -0.01024 0.01485 0.01943 0.15432 40 A14 -0.00180 0.01035 -0.00584 0.18309 41 A15 0.04402 -0.01643 0.00758 0.21685 42 A16 -0.02785 0.01417 -0.00213 0.23749 43 A17 -0.04019 0.00228 -0.01057 0.27814 44 A18 0.12420 -0.11275 -0.00742 0.28866 45 A19 -0.00690 -0.00949 -0.01256 0.32897 46 A20 0.01580 -0.00365 -0.00618 0.33099 47 A21 -0.01623 0.02713 -0.00568 0.35089 48 A22 -0.00348 0.00071 0.01825 0.36347 49 A23 0.01135 -0.02904 0.00018 0.37580 50 A24 -0.00006 0.01357 -0.00374 0.39058 51 A25 0.00415 -0.00938 0.00615 0.39639 52 A26 -0.01635 0.07274 0.00056 0.40071 53 A27 0.01104 -0.03085 0.00045 0.40147 54 A28 -0.01558 0.00056 0.00608 0.40724 55 A29 0.01492 -0.01497 0.00085 0.41255 56 A30 -0.00285 -0.00905 0.01262 0.42457 57 A31 -0.08511 0.09849 0.00482 0.42606 58 A32 0.19400 -0.08322 -0.00128 0.44252 59 A33 -0.00606 -0.01344 0.00645 0.45241 60 A34 -0.03672 -0.00168 -0.00055 0.50818 61 A35 -0.03277 0.01833 0.00849 0.61544 62 A36 -0.03514 0.01048 -0.00546 0.93943 63 A37 -0.01015 0.01965 -0.01019 0.95302 64 A38 -0.01964 -0.00615 0.000001000.00000 65 A39 0.19913 -0.10442 0.000001000.00000 66 A40 -0.04443 -0.00048 0.000001000.00000 67 A41 0.00263 0.03733 0.000001000.00000 68 A42 0.14943 -0.16048 0.000001000.00000 69 A43 -0.03790 0.04157 0.000001000.00000 70 A44 -0.01291 0.01793 0.000001000.00000 71 A45 -0.00626 0.02155 0.000001000.00000 72 A46 -0.03963 0.00593 0.000001000.00000 73 A47 0.02272 -0.02057 0.000001000.00000 74 A48 0.02901 0.00170 0.000001000.00000 75 A49 -0.00156 -0.01111 0.000001000.00000 76 A50 -0.02744 0.00945 0.000001000.00000 77 A51 0.02976 0.00098 0.000001000.00000 78 A52 -0.00508 -0.01061 0.000001000.00000 79 A53 -0.02467 0.00961 0.000001000.00000 80 D1 -0.05345 0.01701 0.000001000.00000 81 D2 -0.02429 -0.00641 0.000001000.00000 82 D3 -0.08875 0.05030 0.000001000.00000 83 D4 -0.05958 0.02688 0.000001000.00000 84 D5 -0.02001 0.01487 0.000001000.00000 85 D6 0.15171 -0.11121 0.000001000.00000 86 D7 0.01558 -0.01997 0.000001000.00000 87 D8 0.01378 -0.01168 0.000001000.00000 88 D9 0.18550 -0.13775 0.000001000.00000 89 D10 0.04937 -0.04651 0.000001000.00000 90 D11 0.00286 -0.01692 0.000001000.00000 91 D12 -0.14914 0.13069 0.000001000.00000 92 D13 0.02516 -0.01346 0.000001000.00000 93 D14 0.03067 -0.03364 0.000001000.00000 94 D15 -0.12133 0.11397 0.000001000.00000 95 D16 0.05298 -0.03019 0.000001000.00000 96 D17 -0.11602 0.08082 0.000001000.00000 97 D18 -0.11540 0.07340 0.000001000.00000 98 D19 -0.11647 0.10564 0.000001000.00000 99 D20 0.04871 -0.04331 0.000001000.00000 100 D21 0.04933 -0.05073 0.000001000.00000 101 D22 0.04827 -0.01849 0.000001000.00000 102 D23 -0.00807 0.03180 0.000001000.00000 103 D24 -0.00745 0.02438 0.000001000.00000 104 D25 -0.00851 0.05661 0.000001000.00000 105 D26 -0.00365 -0.02189 0.000001000.00000 106 D27 0.00148 -0.01678 0.000001000.00000 107 D28 -0.04220 -0.00257 0.000001000.00000 108 D29 -0.00159 -0.00914 0.000001000.00000 109 D30 0.00353 -0.00402 0.000001000.00000 110 D31 -0.04014 0.01019 0.000001000.00000 111 D32 0.01413 -0.03268 0.000001000.00000 112 D33 0.01926 -0.02756 0.000001000.00000 113 D34 -0.02442 -0.01335 0.000001000.00000 114 D35 0.20149 -0.14550 0.000001000.00000 115 D36 0.17630 -0.10966 0.000001000.00000 116 D37 0.16855 -0.09174 0.000001000.00000 117 D38 0.05894 -0.00420 0.000001000.00000 118 D39 0.03374 0.03164 0.000001000.00000 119 D40 0.02599 0.04956 0.000001000.00000 120 D41 0.07023 -0.05284 0.000001000.00000 121 D42 0.04504 -0.01700 0.000001000.00000 122 D43 0.03728 0.00092 0.000001000.00000 123 D44 0.00279 0.00306 0.000001000.00000 124 D45 0.02468 0.00636 0.000001000.00000 125 D46 0.04928 -0.01926 0.000001000.00000 126 D47 0.00368 -0.00590 0.000001000.00000 127 D48 0.02557 -0.00261 0.000001000.00000 128 D49 0.05017 -0.02823 0.000001000.00000 129 D50 -0.01372 0.02335 0.000001000.00000 130 D51 0.00817 0.02664 0.000001000.00000 131 D52 0.03277 0.00102 0.000001000.00000 132 D53 -0.07016 0.04306 0.000001000.00000 133 D54 -0.04445 -0.03812 0.000001000.00000 134 D55 -0.03929 -0.01929 0.000001000.00000 135 D56 -0.05810 0.05466 0.000001000.00000 136 D57 -0.03239 -0.02652 0.000001000.00000 137 D58 -0.02723 -0.00768 0.000001000.00000 138 D59 -0.06072 0.06273 0.000001000.00000 139 D60 -0.03501 -0.01845 0.000001000.00000 140 D61 -0.02985 0.00038 0.000001000.00000 141 D62 -0.00018 -0.03922 0.000001000.00000 142 D63 -0.01005 -0.01621 0.000001000.00000 143 D64 -0.00267 -0.03835 0.000001000.00000 144 D65 0.02691 0.00209 0.000001000.00000 145 D66 0.11881 -0.04469 0.000001000.00000 146 D67 0.02389 0.00892 0.000001000.00000 147 D68 -0.00941 0.00085 0.000001000.00000 148 D69 -0.24736 0.13550 0.000001000.00000 149 D70 -0.07663 0.00902 0.000001000.00000 150 D71 0.22410 -0.10938 0.000001000.00000 151 D72 0.19513 -0.15506 0.000001000.00000 152 D73 -0.01384 0.02527 0.000001000.00000 153 D74 0.15688 -0.10121 0.000001000.00000 154 D75 0.04639 -0.00149 0.000001000.00000 155 D76 0.01741 -0.04717 0.000001000.00000 156 D77 -0.19156 0.13315 0.000001000.00000 157 D78 -0.02084 0.00667 0.000001000.00000 158 D79 0.05720 -0.01406 0.000001000.00000 159 D80 0.05786 -0.00885 0.000001000.00000 160 D81 -0.14836 0.08554 0.000001000.00000 161 D82 -0.14770 0.09074 0.000001000.00000 162 D83 0.01732 -0.01757 0.000001000.00000 163 D84 0.01798 -0.01236 0.000001000.00000 164 D85 -0.03616 0.01091 0.000001000.00000 165 D86 -0.03672 0.00702 0.000001000.00000 166 D87 0.00751 0.05516 0.000001000.00000 167 D88 0.00695 0.05128 0.000001000.00000 168 D89 0.01757 0.00482 0.000001000.00000 169 D90 0.01701 0.00094 0.000001000.00000 170 D91 0.16861 -0.11486 0.000001000.00000 171 D92 0.16805 -0.11874 0.000001000.00000 172 D93 -0.00553 0.01100 0.000001000.00000 173 D94 -0.00456 0.01527 0.000001000.00000 174 D95 -0.00760 -0.00638 0.000001000.00000 175 D96 -0.00791 -0.00962 0.000001000.00000 RFO step: Lambda0=2.210701699D-03 Lambda=-4.52878386D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.03496962 RMS(Int)= 0.00163618 Iteration 2 RMS(Cart)= 0.00122826 RMS(Int)= 0.00080684 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00080683 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06809 0.00327 0.00000 0.00388 0.00388 2.07197 R2 2.63188 -0.00303 0.00000 0.00086 0.00124 2.63312 R3 2.67399 -0.00328 0.00000 0.00873 0.00869 2.68268 R4 2.06954 0.00314 0.00000 0.00482 0.00482 2.07436 R5 2.65991 -0.00688 0.00000 -0.01246 -0.01206 2.64785 R6 2.06757 0.00445 0.00000 0.00634 0.00634 2.07391 R7 2.85066 -0.00150 0.00000 0.00262 0.00329 2.85396 R8 3.87351 0.03474 0.00000 -0.08721 -0.08760 3.78591 R9 2.06830 0.00352 0.00000 0.00443 0.00443 2.07273 R10 2.84635 -0.00281 0.00000 -0.01635 -0.01774 2.82861 R11 4.01383 0.03654 0.00000 0.15048 0.15057 4.16441 R12 2.10233 0.00636 0.00000 0.00868 0.00868 2.11101 R13 2.09947 0.00610 0.00000 0.00805 0.00805 2.10751 R14 2.86057 -0.00259 0.00000 0.00007 0.00057 2.86113 R15 2.08979 0.01124 0.00000 0.00711 0.00698 2.09677 R16 2.09348 0.00615 0.00000 0.00884 0.00884 2.10232 R17 3.57168 0.03954 0.00000 0.16567 0.16619 3.73787 R18 2.07019 0.00130 0.00000 0.01418 0.01418 2.08436 R19 2.68092 0.00091 0.00000 0.00523 0.00501 2.68593 R20 2.81523 -0.00214 0.00000 0.00574 0.00598 2.82121 R21 2.06105 0.00211 0.00000 -0.00170 -0.00170 2.05935 R22 2.81439 0.00315 0.00000 -0.01145 -0.01139 2.80300 R23 2.31218 -0.00984 0.00000 -0.00410 -0.00410 2.30808 R24 2.31042 -0.00773 0.00000 -0.00265 -0.00265 2.30777 R25 2.67285 -0.00285 0.00000 -0.00703 -0.00734 2.66551 R26 2.68060 -0.00569 0.00000 -0.00325 -0.00375 2.67685 A1 2.12229 -0.00143 0.00000 -0.00266 -0.00245 2.11984 A2 2.08735 0.00237 0.00000 0.00619 0.00623 2.09358 A3 2.06301 -0.00105 0.00000 -0.00552 -0.00587 2.05714 A4 2.11568 -0.00251 0.00000 -0.00673 -0.00686 2.10882 A5 2.07911 0.00163 0.00000 0.00130 0.00146 2.08057 A6 2.07741 0.00099 0.00000 0.00669 0.00665 2.08406 A7 2.10512 0.00250 0.00000 0.00057 0.00006 2.10518 A8 2.01311 -0.00331 0.00000 -0.01883 -0.01999 1.99311 A9 1.58213 0.00297 0.00000 0.02215 0.02237 1.60450 A10 2.06239 -0.00237 0.00000 -0.01427 -0.01523 2.04716 A11 1.74977 -0.00279 0.00000 -0.00310 -0.00291 1.74686 A12 1.80428 0.00698 0.00000 0.05100 0.05117 1.85545 A13 2.09748 0.00039 0.00000 0.00288 0.00226 2.09974 A14 2.12736 -0.00047 0.00000 0.00428 0.00417 2.13153 A15 1.58710 0.00232 0.00000 -0.02282 -0.02256 1.56454 A16 2.01561 -0.00169 0.00000 0.00276 0.00289 2.01850 A17 1.96576 -0.00504 0.00000 -0.02324 -0.02321 1.94255 A18 1.43654 0.00824 0.00000 0.01663 0.01627 1.45280 A19 1.87519 -0.00088 0.00000 0.00309 0.00311 1.87830 A20 1.95645 -0.00005 0.00000 -0.00142 -0.00171 1.95474 A21 1.88881 0.00094 0.00000 -0.00513 -0.00466 1.88415 A22 1.90149 -0.00061 0.00000 -0.00566 -0.00559 1.89591 A23 1.95307 -0.00074 0.00000 -0.00037 -0.00049 1.95257 A24 1.88976 0.00130 0.00000 0.00936 0.00921 1.89897 A25 1.94068 -0.00051 0.00000 0.00055 0.00036 1.94105 A26 1.83556 -0.00030 0.00000 0.01892 0.01827 1.85383 A27 1.97047 0.00043 0.00000 -0.00374 -0.00361 1.96685 A28 1.84410 -0.00134 0.00000 -0.01784 -0.01719 1.82691 A29 1.97149 0.00158 0.00000 0.00503 0.00507 1.97657 A30 1.89100 -0.00012 0.00000 -0.00305 -0.00305 1.88794 A31 1.84414 0.00302 0.00000 -0.00135 -0.00197 1.84217 A32 1.24771 0.01248 0.00000 0.12946 0.13223 1.37994 A33 1.90965 -0.00366 0.00000 0.01605 0.01618 1.92584 A34 2.02243 -0.00236 0.00000 -0.03195 -0.03209 1.99034 A35 2.20660 0.00058 0.00000 -0.03701 -0.04326 2.16334 A36 2.11127 -0.00341 0.00000 -0.01843 -0.02121 2.09006 A37 1.86392 -0.00037 0.00000 -0.00472 -0.00519 1.85873 A38 1.88007 -0.00447 0.00000 -0.02745 -0.02769 1.85238 A39 1.25480 0.01145 0.00000 0.02508 0.02438 1.27919 A40 1.97159 0.00097 0.00000 -0.00427 -0.00398 1.96761 A41 1.44712 0.00127 0.00000 0.01444 0.01319 1.46031 A42 2.29572 0.00077 0.00000 -0.02179 -0.02121 2.27451 A43 1.17615 0.00750 0.00000 0.01063 0.01080 1.18694 A44 2.22983 -0.00105 0.00000 -0.00928 -0.00924 2.22059 A45 1.86670 0.00059 0.00000 0.00531 0.00532 1.87203 A46 2.11951 -0.00301 0.00000 0.00582 0.00594 2.12546 A47 1.87492 0.00544 0.00000 0.00835 0.00797 1.88289 A48 2.32146 0.00607 0.00000 0.00992 0.00971 2.33116 A49 1.90846 -0.00172 0.00000 -0.00352 -0.00314 1.90532 A50 2.05321 -0.00437 0.00000 -0.00649 -0.00671 2.04650 A51 2.31928 0.00874 0.00000 0.02198 0.02191 2.34119 A52 1.90451 -0.00375 0.00000 -0.00273 -0.00259 1.90192 A53 2.05939 -0.00500 0.00000 -0.01927 -0.01935 2.04004 D1 0.12144 -0.00081 0.00000 -0.01570 -0.01595 0.10549 D2 -2.85990 -0.00170 0.00000 -0.02537 -0.02589 -2.88579 D3 3.10683 -0.00140 0.00000 -0.02979 -0.02999 3.07684 D4 0.12549 -0.00230 0.00000 -0.03946 -0.03993 0.08556 D5 -0.07330 -0.00170 0.00000 -0.03590 -0.03623 -0.10954 D6 -2.73521 0.00597 0.00000 0.03920 0.03870 -2.69651 D7 1.71272 -0.00281 0.00000 -0.02598 -0.02595 1.68677 D8 -3.06191 -0.00078 0.00000 -0.02131 -0.02163 -3.08355 D9 0.55937 0.00689 0.00000 0.05379 0.05330 0.61267 D10 -1.27589 -0.00189 0.00000 -0.01139 -0.01135 -1.28723 D11 -3.13883 -0.00014 0.00000 -0.03759 -0.03732 3.10703 D12 -0.32114 -0.00697 0.00000 -0.00055 -0.00025 -0.32139 D13 1.10159 0.00425 0.00000 0.00445 0.00438 1.10598 D14 0.15947 -0.00069 0.00000 -0.04582 -0.04588 0.11359 D15 2.97716 -0.00751 0.00000 -0.00878 -0.00881 2.96835 D16 -1.88329 0.00370 0.00000 -0.00378 -0.00417 -1.88746 D17 1.09490 -0.00466 0.00000 -0.03377 -0.03315 1.06175 D18 -3.09981 -0.00601 0.00000 -0.03958 -0.03903 -3.13884 D19 -1.01697 -0.00381 0.00000 -0.03220 -0.03170 -1.04868 D20 -1.57934 0.00139 0.00000 0.03505 0.03466 -1.54468 D21 0.50914 0.00005 0.00000 0.02924 0.02877 0.53792 D22 2.59197 0.00224 0.00000 0.03662 0.03610 2.62808 D23 2.79155 0.00129 0.00000 0.01186 0.01180 2.80335 D24 -1.40315 -0.00006 0.00000 0.00605 0.00592 -1.39723 D25 0.67968 0.00214 0.00000 0.01343 0.01325 0.69292 D26 -1.15982 -0.00369 0.00000 0.02070 0.01878 -1.14104 D27 0.98853 0.00009 0.00000 0.00445 0.00574 0.99427 D28 3.09622 -0.00488 0.00000 -0.01166 -0.01103 3.08518 D29 0.95736 -0.00082 0.00000 0.02574 0.02346 0.98083 D30 3.10572 0.00295 0.00000 0.00949 0.01042 3.11614 D31 -1.06978 -0.00202 0.00000 -0.00661 -0.00635 -1.07613 D32 3.09397 -0.00197 0.00000 0.02757 0.02493 3.11890 D33 -1.04087 0.00181 0.00000 0.01132 0.01189 -1.02898 D34 1.06682 -0.00316 0.00000 -0.00478 -0.00488 1.06194 D35 -0.17356 0.00959 0.00000 0.01822 0.01833 -0.15523 D36 1.81429 0.00762 0.00000 0.00790 0.00831 1.82260 D37 -2.41045 0.00751 0.00000 0.01399 0.01409 -2.39637 D38 2.65831 0.00341 0.00000 0.05364 0.05367 2.71197 D39 -1.63703 0.00145 0.00000 0.04332 0.04365 -1.59338 D40 0.42141 0.00133 0.00000 0.04942 0.04943 0.47084 D41 -1.67965 0.00153 0.00000 0.03563 0.03559 -1.64406 D42 0.30820 -0.00043 0.00000 0.02531 0.02557 0.33377 D43 2.36664 -0.00054 0.00000 0.03140 0.03135 2.39799 D44 -1.07281 0.00082 0.00000 -0.00417 -0.00348 -1.07629 D45 1.10676 0.00234 0.00000 -0.00517 -0.00483 1.10194 D46 -3.13049 0.00242 0.00000 0.00958 0.00980 -3.12069 D47 3.05545 0.00069 0.00000 0.01110 0.01117 3.06662 D48 -1.04815 0.00221 0.00000 0.01010 0.00982 -1.03834 D49 0.99777 0.00229 0.00000 0.02485 0.02444 1.02222 D50 1.05769 -0.00054 0.00000 0.00247 0.00284 1.06053 D51 -3.04592 0.00098 0.00000 0.00147 0.00149 -3.04443 D52 -0.99999 0.00106 0.00000 0.01622 0.01612 -0.98387 D53 0.78102 -0.00371 0.00000 0.00110 0.00117 0.78219 D54 -1.20147 -0.00239 0.00000 -0.01162 -0.01102 -1.21249 D55 3.01736 -0.00225 0.00000 0.00061 0.00074 3.01811 D56 -1.28182 -0.00279 0.00000 0.00077 0.00059 -1.28124 D57 3.01887 -0.00147 0.00000 -0.01195 -0.01161 3.00726 D58 0.95452 -0.00134 0.00000 0.00028 0.00016 0.95468 D59 2.90544 -0.00244 0.00000 0.00188 0.00178 2.90721 D60 0.92294 -0.00112 0.00000 -0.01084 -0.01042 0.91253 D61 -1.14141 -0.00099 0.00000 0.00139 0.00135 -1.14006 D62 -0.35848 0.00051 0.00000 -0.02715 -0.02724 -0.38572 D63 1.69595 -0.00081 0.00000 -0.02593 -0.02644 1.66951 D64 -2.46989 0.00024 0.00000 -0.03159 -0.03151 -2.50139 D65 -1.72005 0.00056 0.00000 0.03848 0.03901 -1.68104 D66 0.64626 0.00097 0.00000 0.02498 0.02486 0.67112 D67 2.61323 0.00277 0.00000 0.04289 0.04261 2.65584 D68 0.06444 -0.00129 0.00000 -0.00637 -0.00727 0.05718 D69 -1.34042 -0.01246 0.00000 -0.01657 -0.01648 -1.35690 D70 2.18867 -0.00228 0.00000 -0.02370 -0.02414 2.16452 D71 1.47630 0.01212 0.00000 0.15973 0.15738 1.63369 D72 2.48861 0.00265 0.00000 0.12661 0.12504 2.61365 D73 0.07144 0.00095 0.00000 0.14952 0.14817 0.21961 D74 -2.68266 0.01112 0.00000 0.14240 0.14051 -2.54215 D75 -2.13709 0.00417 0.00000 0.02603 0.02559 -2.11150 D76 -1.12479 -0.00530 0.00000 -0.00709 -0.00675 -1.13154 D77 2.74123 -0.00700 0.00000 0.01582 0.01638 2.75760 D78 -0.01287 0.00318 0.00000 0.00870 0.00872 -0.00416 D79 0.96901 0.00655 0.00000 0.02000 0.02028 0.98930 D80 -2.18490 0.00482 0.00000 0.00994 0.00972 -2.17518 D81 -0.48104 -0.00620 0.00000 -0.11520 -0.11615 -0.59719 D82 2.64823 -0.00793 0.00000 -0.12526 -0.12672 2.52152 D83 3.10114 -0.00003 0.00000 0.01602 0.01647 3.11761 D84 -0.05277 -0.00176 0.00000 0.00596 0.00590 -0.04687 D85 -0.99722 -0.00725 0.00000 -0.04814 -0.04768 -1.04490 D86 2.13978 -0.00818 0.00000 -0.05351 -0.05343 2.08635 D87 -1.76186 0.00172 0.00000 0.00329 0.00233 -1.75953 D88 1.37514 0.00079 0.00000 -0.00207 -0.00341 1.37173 D89 -3.06271 -0.00270 0.00000 -0.01539 -0.01493 -3.07764 D90 0.07429 -0.00362 0.00000 -0.02075 -0.02068 0.05362 D91 0.43661 0.00624 0.00000 -0.01790 -0.01800 0.41861 D92 -2.70958 0.00531 0.00000 -0.02326 -0.02374 -2.73332 D93 0.09887 -0.00005 0.00000 -0.01845 -0.01841 0.08046 D94 -3.05289 -0.00139 0.00000 -0.02663 -0.02689 -3.07979 D95 -0.10679 0.00222 0.00000 0.02382 0.02382 -0.08297 D96 3.03099 0.00149 0.00000 0.01949 0.01931 3.05030 Item Value Threshold Converged? Maximum Force 0.039538 0.000450 NO RMS Force 0.006405 0.000300 NO Maximum Displacement 0.205696 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-1.938548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166911 -0.843464 0.124915 2 1 0 -1.733736 -1.353264 -0.663118 3 6 0 -0.825315 0.503297 0.019701 4 1 0 -1.199825 1.115378 -0.810995 5 6 0 -0.583590 -1.595635 1.178138 6 1 0 -0.778254 -2.671713 1.270853 7 6 0 0.146672 1.031375 0.879750 8 1 0 0.452711 2.080926 0.791188 9 6 0 -0.378577 -0.816372 2.455469 10 1 0 -1.381708 -0.471767 2.806020 11 1 0 0.083469 -1.440457 3.255974 12 6 0 0.542286 0.346051 2.150315 13 1 0 1.529745 -0.121137 1.955905 14 1 0 0.654506 1.052742 3.002164 15 6 0 1.193467 -1.638834 0.254083 16 1 0 0.579367 -2.230377 -0.445603 17 6 0 1.645873 -0.317336 -0.008906 18 1 0 1.311824 0.347750 -0.804930 19 8 0 2.387920 -3.418311 1.534979 20 8 0 3.773775 0.745696 0.737078 21 8 0 3.359402 -1.420466 1.182634 22 6 0 2.271865 -2.307437 1.040745 23 6 0 2.984092 -0.177878 0.615472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096441 0.000000 3 C 1.393385 2.176761 0.000000 4 H 2.171191 2.530044 1.097705 0.000000 5 C 1.419614 2.184446 2.409548 3.418478 0.000000 6 H 2.192425 2.528142 3.412959 4.342105 1.097467 7 C 2.410455 3.406300 1.401182 2.163037 2.742900 8 H 3.408687 4.323103 2.171971 2.496027 3.839369 9 C 2.460424 3.442425 2.806076 3.882768 1.510250 10 H 2.715258 3.596648 3.003980 3.954101 2.133090 11 H 3.423942 4.320777 3.882979 4.971858 2.187795 12 C 2.904918 3.997919 2.536647 3.520820 2.445991 13 H 3.338598 4.362079 3.112092 4.078635 2.691701 14 H 3.897655 4.992680 3.374440 4.240595 3.445846 15 C 2.494129 3.080799 2.952819 3.801042 2.003415 16 H 2.301848 2.483362 3.108475 3.806983 2.095686 17 C 2.864694 3.594843 2.604041 3.285425 2.830835 18 H 2.903054 3.491274 2.295991 2.626342 3.361829 19 O 4.610308 5.107259 5.291498 6.239378 3.504190 20 O 5.225949 6.057958 4.661010 5.222058 4.966185 21 O 4.683930 5.417690 4.750277 5.584945 3.946883 22 C 3.848004 4.456280 4.305262 5.215097 2.946041 23 C 4.232549 5.027348 3.915422 4.605701 3.880075 6 7 8 9 10 6 H 0.000000 7 C 3.836836 0.000000 8 H 4.932842 1.096841 0.000000 9 C 2.237263 2.484541 3.443139 0.000000 10 H 2.749664 2.881996 3.733750 1.117099 0.000000 11 H 2.489832 3.429341 4.314121 1.115247 1.813163 12 C 3.409425 1.496835 2.205684 1.514046 2.191012 13 H 3.507363 2.097447 2.713973 2.091557 3.053228 14 H 4.349920 2.182428 2.446691 2.204478 2.551229 15 C 2.447109 2.935515 3.830641 2.827342 3.808668 16 H 2.232518 3.547225 4.486984 3.366494 4.184684 17 C 3.613484 2.203709 2.795612 3.228092 4.136896 18 H 4.218348 2.159413 2.507901 3.852640 4.578830 19 O 3.263714 5.025158 5.877062 3.907799 4.950531 20 O 5.717042 3.641131 3.579836 4.757621 5.686981 21 O 4.323609 4.052763 4.567475 3.994687 5.100347 22 C 3.080401 3.961064 4.757030 3.354036 4.453591 23 C 4.561139 3.095656 3.397199 3.885976 4.893372 11 12 13 14 15 11 H 0.000000 12 C 2.150489 0.000000 13 H 2.350000 1.109565 0.000000 14 H 2.570319 1.112498 1.799637 0.000000 15 C 3.206680 2.821259 2.304926 3.884200 0.000000 16 H 3.817271 3.657615 3.334569 4.761471 1.102997 17 C 3.789716 2.514005 1.977995 3.453472 1.421334 18 H 4.604071 3.053795 2.808835 3.927218 2.254336 19 O 3.490590 4.237384 3.432928 5.014745 2.496788 20 O 4.974179 3.549574 2.696777 3.867134 3.546443 21 O 3.876967 3.463109 2.373572 4.091932 2.366678 22 C 3.232332 3.356127 2.483580 4.213528 1.492920 23 C 4.120676 2.931324 1.978663 3.554954 2.339088 16 17 18 19 20 16 H 0.000000 17 C 2.233353 0.000000 18 H 2.704135 1.089762 0.000000 19 O 2.933386 3.542635 4.562496 0.000000 20 O 4.523272 2.492889 2.932124 4.460515 0.000000 21 O 3.322003 2.360687 3.357018 2.249291 2.249997 22 C 2.253822 2.335409 3.373161 1.221383 3.416076 23 C 3.334866 1.483282 2.256171 3.420719 1.221219 21 22 23 21 O 0.000000 22 C 1.410528 0.000000 23 C 1.416529 2.285421 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256188 -0.592203 -0.871195 2 1 0 -2.686749 -1.088679 -1.748869 3 6 0 -2.312034 0.791628 -0.718178 4 1 0 -2.875799 1.413493 -1.425574 5 6 0 -1.444113 -1.327385 0.031771 6 1 0 -1.324110 -2.412444 -0.080829 7 6 0 -1.495370 1.407143 0.239690 8 1 0 -1.500963 2.498093 0.353081 9 6 0 -1.417268 -0.769582 1.434978 10 1 0 -2.462403 -0.794193 1.828675 11 1 0 -0.767373 -1.372367 2.111782 12 6 0 -0.873620 0.641801 1.365831 13 1 0 0.197089 0.517998 1.102410 14 1 0 -0.931868 1.182851 2.336152 15 6 0 0.235809 -0.694380 -0.857520 16 1 0 -0.213616 -1.297388 -1.664365 17 6 0 0.287174 0.726017 -0.862552 18 1 0 -0.251376 1.402910 -1.525395 19 8 0 1.931958 -2.264666 0.086532 20 8 0 2.056974 2.194076 0.100313 21 8 0 2.287041 -0.043960 0.127655 22 6 0 1.488623 -1.161556 -0.193431 23 6 0 1.555218 1.122873 -0.203238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579590 0.8251755 0.6320603 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 468.5453701420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001288 0.004523 -0.003431 Ang= -0.67 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) = -0.465907634253E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9999 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 -0.002479698 0.002470265 0.006589658 2 1 -0.002691631 0.000754538 -0.000736440 3 6 -0.003655267 0.000537019 0.009516336 4 1 -0.001873670 0.000511912 -0.000842885 5 6 -0.003930187 0.015386043 0.006025080 6 1 -0.001346915 -0.002226478 0.001490002 7 6 -0.005646076 -0.006667765 0.006094268 8 1 0.004611900 0.000666843 -0.004189777 9 6 0.003747045 -0.005612570 -0.006849896 10 1 -0.001976472 0.001596947 0.002843081 11 1 -0.000537067 -0.003644794 0.001689748 12 6 -0.017479560 0.004903402 0.007336164 13 1 0.008213142 0.006545162 0.030623744 14 1 -0.004957444 0.002722569 0.002585438 15 6 -0.007442211 -0.005777081 -0.010564417 16 1 0.017786529 -0.006335460 -0.009065253 17 6 0.002473293 -0.000644012 -0.026258512 18 1 0.013024824 -0.005393924 -0.011747588 19 8 0.002103305 0.005118198 -0.001359412 20 8 0.000592516 -0.004879470 -0.000215912 21 8 -0.004064362 0.001032801 0.000932920 22 6 -0.000657961 -0.001752872 0.001297774 23 6 0.006185968 0.000688727 -0.005194118 ------------------------------------------------------------------- Cartesian Forces: Max 0.030623744 RMS 0.007646561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029190608 RMS 0.004198435 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11132 0.00145 0.00447 0.00796 0.00908 Eigenvalues --- 0.00998 0.01120 0.01451 0.01571 0.01750 Eigenvalues --- 0.02210 0.02382 0.02455 0.02894 0.03011 Eigenvalues --- 0.03409 0.03432 0.03563 0.03942 0.04276 Eigenvalues --- 0.04485 0.04677 0.04917 0.05360 0.05533 Eigenvalues --- 0.06642 0.06769 0.07138 0.08506 0.08953 Eigenvalues --- 0.09718 0.09981 0.10086 0.10630 0.12120 Eigenvalues --- 0.13400 0.14446 0.15053 0.15396 0.18288 Eigenvalues --- 0.21642 0.23790 0.27772 0.28854 0.32854 Eigenvalues --- 0.33075 0.35057 0.36340 0.37591 0.39058 Eigenvalues --- 0.39639 0.40072 0.40147 0.40717 0.41255 Eigenvalues --- 0.42449 0.42607 0.44266 0.45254 0.50822 Eigenvalues --- 0.61481 0.93939 0.953041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R5 D72 1 0.51963 0.45426 0.17415 -0.17116 -0.16127 A42 R3 R19 D35 D9 1 -0.15479 -0.15338 -0.14823 -0.14629 -0.13953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00808 -0.00061 0.00360 -0.11132 2 R2 -0.07880 0.17415 0.00090 0.00145 3 R3 0.05169 -0.15338 -0.00711 0.00447 4 R4 0.00847 0.00032 0.00299 0.00796 5 R5 0.03818 -0.17116 -0.00395 0.00908 6 R6 0.00840 -0.00287 -0.00177 0.00998 7 R7 -0.00915 -0.01635 0.00273 0.01120 8 R8 -0.14469 0.45426 0.00704 0.01451 9 R9 0.00821 0.00072 -0.00046 0.01571 10 R10 -0.01106 -0.02066 0.00834 0.01750 11 R11 -0.10702 0.51963 -0.00153 0.02210 12 R12 0.01440 0.00344 -0.00268 0.02382 13 R13 0.01383 0.00043 -0.00668 0.02455 14 R14 -0.00386 0.02383 0.00368 0.02894 15 R15 0.00555 0.03007 0.00318 0.03011 16 R16 0.01299 0.00199 -0.00914 0.03409 17 R17 0.36211 -0.05071 0.00763 0.03432 18 R18 0.01009 -0.01382 0.00225 0.03563 19 R19 0.06154 -0.14823 -0.00588 0.03942 20 R20 -0.01016 0.02715 0.00215 0.04276 21 R21 0.00604 -0.02355 0.00661 0.04485 22 R22 -0.01499 0.02258 -0.00477 0.04677 23 R23 -0.01132 -0.00160 -0.00259 0.04917 24 R24 -0.01137 0.00047 0.00719 0.05360 25 R25 -0.01620 0.00350 -0.01183 0.05533 26 R26 -0.01252 0.00739 -0.00272 0.06642 27 A1 0.00731 -0.04008 -0.00189 0.06769 28 A2 0.00174 0.02443 0.00241 0.07138 29 A3 -0.01346 0.02029 -0.00927 0.08506 30 A4 0.00799 -0.03776 0.00983 0.08953 31 A5 -0.01554 0.01204 -0.01241 0.09718 32 A6 0.00497 0.02808 0.01242 0.09981 33 A7 -0.01507 0.02046 0.00332 0.10086 34 A8 -0.05131 0.02820 0.00411 0.10630 35 A9 0.06360 -0.01528 0.03225 0.12120 36 A10 -0.02350 0.01963 0.01006 0.13400 37 A11 0.00231 -0.02600 0.00516 0.14446 38 A12 0.10083 -0.08342 -0.00439 0.15053 39 A13 -0.00977 0.01314 0.01133 0.15396 40 A14 0.00007 0.00983 -0.00331 0.18288 41 A15 0.04050 -0.01346 0.00511 0.21642 42 A16 -0.02295 0.01067 0.00057 0.23790 43 A17 -0.03932 0.00494 -0.00577 0.27772 44 A18 0.11677 -0.11320 -0.00442 0.28854 45 A19 -0.00689 -0.00819 -0.00778 0.32854 46 A20 0.01467 -0.00426 -0.00291 0.33075 47 A21 -0.01448 0.02568 -0.00385 0.35057 48 A22 -0.00371 0.00088 0.01164 0.36340 49 A23 0.00948 -0.02921 -0.00030 0.37591 50 A24 0.00133 0.01421 -0.00335 0.39058 51 A25 0.00276 -0.00452 0.00259 0.39639 52 A26 -0.01368 0.06811 0.00033 0.40072 53 A27 0.00962 -0.03169 0.00031 0.40147 54 A28 -0.01199 0.00029 0.00346 0.40717 55 A29 0.01249 -0.01677 0.00065 0.41255 56 A30 -0.00307 -0.00658 0.00830 0.42449 57 A31 -0.08532 0.09844 0.00284 0.42607 58 A32 0.20663 -0.09730 -0.00124 0.44266 59 A33 -0.00179 -0.01545 0.00246 0.45254 60 A34 -0.03807 0.00141 -0.00106 0.50822 61 A35 -0.05445 0.03143 0.00549 0.61481 62 A36 -0.04215 0.01822 -0.00321 0.93939 63 A37 -0.01267 0.02077 -0.00445 0.95304 64 A38 -0.02182 -0.00197 0.000001000.00000 65 A39 0.18979 -0.10524 0.000001000.00000 66 A40 -0.03975 0.00022 0.000001000.00000 67 A41 0.00879 0.03513 0.000001000.00000 68 A42 0.13817 -0.15479 0.000001000.00000 69 A43 -0.03702 0.03946 0.000001000.00000 70 A44 -0.01142 0.01661 0.000001000.00000 71 A45 -0.00529 0.02018 0.000001000.00000 72 A46 -0.03837 0.00652 0.000001000.00000 73 A47 0.01858 -0.02063 0.000001000.00000 74 A48 0.02245 0.00207 0.000001000.00000 75 A49 0.00150 -0.01163 0.000001000.00000 76 A50 -0.02396 0.00967 0.000001000.00000 77 A51 0.02573 -0.00022 0.000001000.00000 78 A52 -0.00272 -0.00979 0.000001000.00000 79 A53 -0.02303 0.00999 0.000001000.00000 80 D1 -0.05829 0.01765 0.000001000.00000 81 D2 -0.03889 -0.00299 0.000001000.00000 82 D3 -0.08767 0.05133 0.000001000.00000 83 D4 -0.06827 0.03069 0.000001000.00000 84 D5 -0.01756 0.01843 0.000001000.00000 85 D6 0.15510 -0.11292 0.000001000.00000 86 D7 0.02169 -0.01801 0.000001000.00000 87 D8 0.01076 -0.00818 0.000001000.00000 88 D9 0.18342 -0.13953 0.000001000.00000 89 D10 0.05002 -0.04462 0.000001000.00000 90 D11 0.00233 -0.01501 0.000001000.00000 91 D12 -0.13842 0.12793 0.000001000.00000 92 D13 0.02565 -0.01569 0.000001000.00000 93 D14 0.02116 -0.02962 0.000001000.00000 94 D15 -0.11960 0.11332 0.000001000.00000 95 D16 0.04447 -0.03030 0.000001000.00000 96 D17 -0.10983 0.08130 0.000001000.00000 97 D18 -0.11014 0.07461 0.000001000.00000 98 D19 -0.10906 0.10630 0.000001000.00000 99 D20 0.05351 -0.04559 0.000001000.00000 100 D21 0.05320 -0.05228 0.000001000.00000 101 D22 0.05429 -0.02058 0.000001000.00000 102 D23 -0.00429 0.03190 0.000001000.00000 103 D24 -0.00461 0.02521 0.000001000.00000 104 D25 -0.00352 0.05690 0.000001000.00000 105 D26 0.00160 -0.02129 0.000001000.00000 106 D27 0.00892 -0.01867 0.000001000.00000 107 D28 -0.03473 -0.00212 0.000001000.00000 108 D29 0.00108 -0.00767 0.000001000.00000 109 D30 0.00839 -0.00504 0.000001000.00000 110 D31 -0.03525 0.01150 0.000001000.00000 111 D32 0.01600 -0.03089 0.000001000.00000 112 D33 0.02331 -0.02827 0.000001000.00000 113 D34 -0.02033 -0.01172 0.000001000.00000 114 D35 0.19747 -0.14629 0.000001000.00000 115 D36 0.17721 -0.11080 0.000001000.00000 116 D37 0.17017 -0.09341 0.000001000.00000 117 D38 0.06465 -0.00916 0.000001000.00000 118 D39 0.04438 0.02633 0.000001000.00000 119 D40 0.03735 0.04372 0.000001000.00000 120 D41 0.07446 -0.05613 0.000001000.00000 121 D42 0.05419 -0.02064 0.000001000.00000 122 D43 0.04716 -0.00326 0.000001000.00000 123 D44 0.00759 0.00326 0.000001000.00000 124 D45 0.02640 0.00597 0.000001000.00000 125 D46 0.04896 -0.02008 0.000001000.00000 126 D47 0.00928 -0.00622 0.000001000.00000 127 D48 0.02809 -0.00351 0.000001000.00000 128 D49 0.05065 -0.02956 0.000001000.00000 129 D50 -0.00785 0.02450 0.000001000.00000 130 D51 0.01097 0.02721 0.000001000.00000 131 D52 0.03352 0.00116 0.000001000.00000 132 D53 -0.07112 0.04291 0.000001000.00000 133 D54 -0.04990 -0.03472 0.000001000.00000 134 D55 -0.04523 -0.01824 0.000001000.00000 135 D56 -0.05909 0.05381 0.000001000.00000 136 D57 -0.03787 -0.02382 0.000001000.00000 137 D58 -0.03320 -0.00734 0.000001000.00000 138 D59 -0.06127 0.06159 0.000001000.00000 139 D60 -0.04005 -0.01604 0.000001000.00000 140 D61 -0.03539 0.00044 0.000001000.00000 141 D62 -0.00967 -0.03768 0.000001000.00000 142 D63 -0.01827 -0.01209 0.000001000.00000 143 D64 -0.01173 -0.03480 0.000001000.00000 144 D65 0.04057 -0.00142 0.000001000.00000 145 D66 0.12794 -0.04484 0.000001000.00000 146 D67 0.04035 0.00388 0.000001000.00000 147 D68 -0.01656 0.00165 0.000001000.00000 148 D69 -0.23942 0.13363 0.000001000.00000 149 D70 -0.07745 0.01138 0.000001000.00000 150 D71 0.22267 -0.11984 0.000001000.00000 151 D72 0.19691 -0.16127 0.000001000.00000 152 D73 -0.00018 0.01214 0.000001000.00000 153 D74 0.16179 -0.11012 0.000001000.00000 154 D75 0.03957 -0.00415 0.000001000.00000 155 D76 0.01380 -0.04558 0.000001000.00000 156 D77 -0.18329 0.12783 0.000001000.00000 157 D78 -0.02132 0.00557 0.000001000.00000 158 D79 0.05094 -0.01483 0.000001000.00000 159 D80 0.05020 -0.00854 0.000001000.00000 160 D81 -0.16375 0.09656 0.000001000.00000 161 D82 -0.16449 0.10285 0.000001000.00000 162 D83 0.01580 -0.01869 0.000001000.00000 163 D84 0.01506 -0.01240 0.000001000.00000 164 D85 -0.02907 0.01622 0.000001000.00000 165 D86 -0.03120 0.01321 0.000001000.00000 166 D87 0.01998 0.05339 0.000001000.00000 167 D88 0.01785 0.05038 0.000001000.00000 168 D89 0.02290 0.00593 0.000001000.00000 169 D90 0.02077 0.00292 0.000001000.00000 170 D91 0.16755 -0.11065 0.000001000.00000 171 D92 0.16542 -0.11366 0.000001000.00000 172 D93 -0.00085 0.01261 0.000001000.00000 173 D94 -0.00082 0.01768 0.000001000.00000 174 D95 -0.01245 -0.00906 0.000001000.00000 175 D96 -0.01386 -0.01153 0.000001000.00000 RFO step: Lambda0=1.161378443D-04 Lambda=-2.73557917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.03101838 RMS(Int)= 0.00217303 Iteration 2 RMS(Cart)= 0.00251139 RMS(Int)= 0.00025851 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00025848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07197 0.00157 0.00000 0.00291 0.00291 2.07488 R2 2.63312 -0.00371 0.00000 0.01167 0.01154 2.64465 R3 2.68268 -0.00277 0.00000 -0.02996 -0.03005 2.65263 R4 2.07436 0.00156 0.00000 0.00371 0.00371 2.07807 R5 2.64785 -0.00314 0.00000 -0.02463 -0.02468 2.62317 R6 2.07391 0.00255 0.00000 0.00366 0.00366 2.07757 R7 2.85396 -0.00137 0.00000 -0.01103 -0.01113 2.84282 R8 3.78591 0.01984 0.00000 0.08603 0.08595 3.87185 R9 2.07273 0.00226 0.00000 0.00532 0.00532 2.07805 R10 2.82861 0.00019 0.00000 -0.00055 -0.00107 2.82754 R11 4.16441 0.02120 0.00000 0.08120 0.08132 4.24573 R12 2.11101 0.00316 0.00000 0.00842 0.00842 2.11943 R13 2.10751 0.00303 0.00000 0.00525 0.00525 2.11276 R14 2.86113 -0.00165 0.00000 0.00158 0.00169 2.86283 R15 2.09677 0.00705 0.00000 0.01103 0.01100 2.10777 R16 2.10232 0.00321 0.00000 0.00636 0.00636 2.10868 R17 3.73787 0.02919 0.00000 0.23138 0.23186 3.96972 R18 2.08436 -0.00075 0.00000 -0.00377 -0.00377 2.08059 R19 2.68593 0.00224 0.00000 -0.00813 -0.00772 2.67821 R20 2.82121 -0.00131 0.00000 0.00188 0.00200 2.82321 R21 2.05935 0.00130 0.00000 0.00056 0.00056 2.05992 R22 2.80300 0.00174 0.00000 -0.00329 -0.00319 2.79981 R23 2.30808 -0.00501 0.00000 -0.00259 -0.00259 2.30549 R24 2.30777 -0.00333 0.00000 -0.00177 -0.00177 2.30600 R25 2.66551 -0.00160 0.00000 -0.00828 -0.00857 2.65694 R26 2.67685 -0.00183 0.00000 -0.00188 -0.00220 2.67465 A1 2.11984 -0.00119 0.00000 -0.01027 -0.01022 2.10962 A2 2.09358 0.00144 0.00000 0.01506 0.01511 2.10869 A3 2.05714 -0.00030 0.00000 -0.00418 -0.00429 2.05285 A4 2.10882 -0.00163 0.00000 -0.01192 -0.01189 2.09693 A5 2.08057 0.00098 0.00000 0.00401 0.00395 2.08452 A6 2.08406 0.00072 0.00000 0.00785 0.00789 2.09195 A7 2.10518 0.00126 0.00000 0.00431 0.00426 2.10944 A8 1.99311 -0.00190 0.00000 0.00145 0.00136 1.99448 A9 1.60450 0.00198 0.00000 0.00446 0.00470 1.60921 A10 2.04716 -0.00190 0.00000 -0.00854 -0.00840 2.03877 A11 1.74686 -0.00172 0.00000 -0.00966 -0.00975 1.73711 A12 1.85545 0.00475 0.00000 0.01197 0.01174 1.86718 A13 2.09974 0.00045 0.00000 0.00035 0.00012 2.09986 A14 2.13153 -0.00069 0.00000 -0.00299 -0.00331 2.12822 A15 1.56454 0.00145 0.00000 0.00465 0.00483 1.56937 A16 2.01850 -0.00086 0.00000 0.00107 0.00161 2.02012 A17 1.94255 -0.00354 0.00000 -0.03540 -0.03531 1.90725 A18 1.45280 0.00587 0.00000 0.03554 0.03527 1.48807 A19 1.87830 -0.00094 0.00000 -0.00887 -0.00873 1.86957 A20 1.95474 0.00016 0.00000 0.00484 0.00453 1.95927 A21 1.88415 0.00094 0.00000 0.01054 0.01043 1.89458 A22 1.89591 -0.00045 0.00000 -0.00775 -0.00770 1.88821 A23 1.95257 -0.00058 0.00000 -0.01226 -0.01240 1.94017 A24 1.89897 0.00085 0.00000 0.01318 0.01325 1.91222 A25 1.94105 -0.00088 0.00000 0.00107 0.00060 1.94164 A26 1.85383 -0.00041 0.00000 0.02106 0.02054 1.87437 A27 1.96685 0.00066 0.00000 -0.00762 -0.00722 1.95963 A28 1.82691 -0.00041 0.00000 0.00086 0.00153 1.82844 A29 1.97657 0.00111 0.00000 -0.00368 -0.00383 1.97273 A30 1.88794 -0.00025 0.00000 -0.00962 -0.00969 1.87825 A31 1.84217 0.00039 0.00000 -0.04019 -0.04011 1.80206 A32 1.37994 0.00849 0.00000 0.06840 0.06875 1.44869 A33 1.92584 -0.00206 0.00000 -0.00164 -0.00176 1.92408 A34 1.99034 -0.00186 0.00000 -0.03875 -0.03917 1.95117 A35 2.16334 -0.00002 0.00000 -0.01129 -0.01207 2.15128 A36 2.09006 -0.00237 0.00000 -0.00605 -0.00564 2.08442 A37 1.85873 -0.00053 0.00000 -0.00169 -0.00194 1.85678 A38 1.85238 -0.00325 0.00000 -0.01383 -0.01365 1.83873 A39 1.27919 0.00813 0.00000 0.06336 0.06332 1.34251 A40 1.96761 0.00047 0.00000 -0.02758 -0.02788 1.93973 A41 1.46031 0.00029 0.00000 0.01043 0.01022 1.47053 A42 2.27451 0.00207 0.00000 0.02650 0.02656 2.30107 A43 1.18694 0.00394 0.00000 -0.01512 -0.01530 1.17165 A44 2.22059 -0.00083 0.00000 -0.00533 -0.00578 2.21481 A45 1.87203 0.00053 0.00000 0.00315 0.00287 1.87490 A46 2.12546 -0.00203 0.00000 -0.00852 -0.00821 2.11725 A47 1.88289 0.00326 0.00000 0.00220 0.00201 1.88489 A48 2.33116 0.00345 0.00000 0.01083 0.01070 2.34187 A49 1.90532 -0.00064 0.00000 -0.00010 0.00016 1.90548 A50 2.04650 -0.00282 0.00000 -0.01072 -0.01086 2.03564 A51 2.34119 0.00495 0.00000 0.01255 0.01243 2.35362 A52 1.90192 -0.00252 0.00000 -0.00208 -0.00185 1.90006 A53 2.04004 -0.00244 0.00000 -0.01050 -0.01062 2.02942 D1 0.10549 -0.00073 0.00000 -0.00618 -0.00620 0.09929 D2 -2.88579 -0.00131 0.00000 -0.00644 -0.00646 -2.89226 D3 3.07684 -0.00090 0.00000 -0.00057 -0.00065 3.07619 D4 0.08556 -0.00149 0.00000 -0.00082 -0.00091 0.08465 D5 -0.10954 -0.00104 0.00000 0.00909 0.00909 -0.10045 D6 -2.69651 0.00427 0.00000 0.01698 0.01689 -2.67961 D7 1.68677 -0.00162 0.00000 0.00122 0.00125 1.68802 D8 -3.08355 -0.00060 0.00000 0.00610 0.00610 -3.07745 D9 0.61267 0.00471 0.00000 0.01398 0.01391 0.62658 D10 -1.28723 -0.00119 0.00000 -0.00177 -0.00174 -1.28897 D11 3.10703 -0.00033 0.00000 -0.02866 -0.02866 3.07838 D12 -0.32139 -0.00510 0.00000 -0.03505 -0.03492 -0.35631 D13 1.10598 0.00283 0.00000 0.01031 0.01009 1.11607 D14 0.11359 -0.00070 0.00000 -0.02719 -0.02719 0.08640 D15 2.96835 -0.00548 0.00000 -0.03358 -0.03345 2.93490 D16 -1.88746 0.00246 0.00000 0.01178 0.01155 -1.87591 D17 1.06175 -0.00323 0.00000 -0.00788 -0.00785 1.05390 D18 -3.13884 -0.00429 0.00000 -0.02024 -0.02022 3.12413 D19 -1.04868 -0.00254 0.00000 0.00583 0.00606 -1.04261 D20 -1.54468 0.00082 0.00000 -0.00445 -0.00447 -1.54915 D21 0.53792 -0.00023 0.00000 -0.01682 -0.01684 0.52107 D22 2.62808 0.00152 0.00000 0.00926 0.00944 2.63752 D23 2.80335 0.00076 0.00000 0.00390 0.00413 2.80749 D24 -1.39723 -0.00030 0.00000 -0.00847 -0.00824 -1.40548 D25 0.69292 0.00146 0.00000 0.01761 0.01804 0.71097 D26 -1.14104 -0.00238 0.00000 -0.01066 -0.01115 -1.15219 D27 0.99427 0.00028 0.00000 -0.00106 -0.00087 0.99339 D28 3.08518 -0.00317 0.00000 -0.03089 -0.03027 3.05491 D29 0.98083 -0.00088 0.00000 -0.00665 -0.00717 0.97366 D30 3.11614 0.00177 0.00000 0.00294 0.00310 3.11924 D31 -1.07613 -0.00167 0.00000 -0.02688 -0.02629 -1.10243 D32 3.11890 -0.00190 0.00000 -0.01587 -0.01643 3.10247 D33 -1.02898 0.00075 0.00000 -0.00628 -0.00616 -1.03513 D34 1.06194 -0.00269 0.00000 -0.03610 -0.03555 1.02638 D35 -0.15523 0.00726 0.00000 0.05583 0.05563 -0.09960 D36 1.82260 0.00613 0.00000 0.06890 0.06918 1.89178 D37 -2.39637 0.00594 0.00000 0.06625 0.06624 -2.33012 D38 2.71197 0.00289 0.00000 0.04964 0.04945 2.76142 D39 -1.59338 0.00176 0.00000 0.06271 0.06300 -1.53038 D40 0.47084 0.00157 0.00000 0.06006 0.06007 0.53090 D41 -1.64406 0.00166 0.00000 0.02703 0.02706 -1.61700 D42 0.33377 0.00053 0.00000 0.04010 0.04061 0.37439 D43 2.39799 0.00034 0.00000 0.03745 0.03768 2.43567 D44 -1.07629 0.00109 0.00000 -0.00046 -0.00034 -1.07663 D45 1.10194 0.00191 0.00000 0.00530 0.00536 1.10730 D46 -3.12069 0.00221 0.00000 0.01917 0.01872 -3.10198 D47 3.06662 0.00079 0.00000 0.00560 0.00557 3.07219 D48 -1.03834 0.00162 0.00000 0.01135 0.01127 -1.02707 D49 1.02222 0.00191 0.00000 0.02523 0.02463 1.04685 D50 1.06053 -0.00031 0.00000 -0.00709 -0.00666 1.05388 D51 -3.04443 0.00052 0.00000 -0.00133 -0.00096 -3.04539 D52 -0.98387 0.00081 0.00000 0.01254 0.01240 -0.97147 D53 0.78219 -0.00334 0.00000 -0.03970 -0.03983 0.74236 D54 -1.21249 -0.00223 0.00000 -0.06526 -0.06503 -1.27752 D55 3.01811 -0.00226 0.00000 -0.05228 -0.05233 2.96578 D56 -1.28124 -0.00244 0.00000 -0.02833 -0.02841 -1.30965 D57 3.00726 -0.00133 0.00000 -0.05389 -0.05361 2.95365 D58 0.95468 -0.00136 0.00000 -0.04091 -0.04091 0.91377 D59 2.90721 -0.00208 0.00000 -0.01971 -0.01973 2.88748 D60 0.91253 -0.00097 0.00000 -0.04527 -0.04492 0.86760 D61 -1.14006 -0.00100 0.00000 -0.03229 -0.03223 -1.17228 D62 -0.38572 0.00015 0.00000 -0.02691 -0.02629 -0.41201 D63 1.66951 -0.00122 0.00000 -0.01584 -0.01545 1.65407 D64 -2.50139 -0.00027 0.00000 -0.02451 -0.02392 -2.52531 D65 -1.68104 0.00145 0.00000 0.02979 0.02936 -1.65168 D66 0.67112 0.00195 0.00000 0.05139 0.05168 0.72280 D67 2.65584 0.00209 0.00000 0.02705 0.02688 2.68272 D68 0.05718 -0.00092 0.00000 0.00310 0.00289 0.06006 D69 -1.35690 -0.00874 0.00000 -0.06629 -0.06637 -1.42327 D70 2.16452 -0.00183 0.00000 -0.03489 -0.03516 2.12936 D71 1.63369 0.00840 0.00000 0.08411 0.08387 1.71756 D72 2.61365 0.00326 0.00000 0.05919 0.05907 2.67272 D73 0.21961 0.00059 0.00000 0.01472 0.01462 0.23422 D74 -2.54215 0.00749 0.00000 0.04612 0.04583 -2.49633 D75 -2.11150 0.00296 0.00000 0.05282 0.05288 -2.05862 D76 -1.13154 -0.00218 0.00000 0.02790 0.02807 -1.10347 D77 2.75760 -0.00485 0.00000 -0.01657 -0.01638 2.74122 D78 -0.00416 0.00205 0.00000 0.01483 0.01483 0.01067 D79 0.98930 0.00407 0.00000 0.02414 0.02383 1.01312 D80 -2.17518 0.00307 0.00000 0.02419 0.02372 -2.15146 D81 -0.59719 -0.00430 0.00000 -0.03539 -0.03550 -0.63269 D82 2.52152 -0.00529 0.00000 -0.03535 -0.03561 2.48591 D83 3.11761 -0.00007 0.00000 -0.00342 -0.00319 3.11441 D84 -0.04687 -0.00107 0.00000 -0.00338 -0.00330 -0.05017 D85 -1.04490 -0.00500 0.00000 -0.04727 -0.04687 -1.09177 D86 2.08635 -0.00579 0.00000 -0.05198 -0.05160 2.03475 D87 -1.75953 0.00011 0.00000 -0.01296 -0.01319 -1.77271 D88 1.37173 -0.00068 0.00000 -0.01767 -0.01792 1.35381 D89 -3.07764 -0.00163 0.00000 -0.01705 -0.01708 -3.09472 D90 0.05362 -0.00243 0.00000 -0.02177 -0.02182 0.03180 D91 0.41861 0.00454 0.00000 0.01162 0.01157 0.43018 D92 -2.73332 0.00374 0.00000 0.00690 0.00683 -2.72649 D93 0.08046 -0.00021 0.00000 -0.01011 -0.01022 0.07024 D94 -3.07979 -0.00094 0.00000 -0.00978 -0.01002 -3.08980 D95 -0.08297 0.00161 0.00000 0.01951 0.01959 -0.06339 D96 3.05030 0.00102 0.00000 0.01586 0.01598 3.06629 Item Value Threshold Converged? Maximum Force 0.029191 0.000450 NO RMS Force 0.004198 0.000300 NO Maximum Displacement 0.145116 0.001800 NO RMS Displacement 0.031784 0.001200 NO Predicted change in Energy=-1.503148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182706 -0.838851 0.150502 2 1 0 -1.770851 -1.328599 -0.636766 3 6 0 -0.831043 0.511928 0.049017 4 1 0 -1.220225 1.123272 -0.778065 5 6 0 -0.592741 -1.589356 1.179624 6 1 0 -0.784244 -2.668003 1.272027 7 6 0 0.147308 1.027036 0.888292 8 1 0 0.477098 2.070610 0.781341 9 6 0 -0.380503 -0.825856 2.458340 10 1 0 -1.389363 -0.485844 2.811151 11 1 0 0.074019 -1.459547 3.259478 12 6 0 0.524628 0.354362 2.170463 13 1 0 1.536796 -0.091933 2.027557 14 1 0 0.589436 1.072678 3.021919 15 6 0 1.211572 -1.646988 0.210550 16 1 0 0.648393 -2.249739 -0.518643 17 6 0 1.667602 -0.331711 -0.055298 18 1 0 1.364901 0.311429 -0.881722 19 8 0 2.382384 -3.396228 1.563401 20 8 0 3.792591 0.730874 0.712673 21 8 0 3.344420 -1.409491 1.202150 22 6 0 2.267391 -2.299051 1.042433 23 6 0 2.992195 -0.182223 0.591406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097979 0.000000 3 C 1.399489 2.177402 0.000000 4 H 2.171075 2.516908 1.099668 0.000000 5 C 1.403713 2.180644 2.398011 3.403621 0.000000 6 H 2.182290 2.531973 3.407332 4.332058 1.099405 7 C 2.407240 3.399140 1.388124 2.157812 2.734604 8 H 3.408500 4.314966 2.162642 2.492008 3.833868 9 C 2.443321 3.430088 2.792398 3.870213 1.504358 10 H 2.691909 3.569860 2.989423 3.937046 2.124671 11 H 3.410330 4.312935 3.874649 4.964652 2.187970 12 C 2.901549 3.997764 2.522539 3.511346 2.451187 13 H 3.387760 4.423629 3.144190 4.116965 2.737918 14 H 3.878075 4.972229 3.342206 4.209193 3.446450 15 C 2.527699 3.116756 2.976456 3.816456 2.048896 16 H 2.406509 2.591370 3.183987 3.864743 2.204684 17 C 2.902378 3.626962 2.639287 3.313444 2.866331 18 H 2.979754 3.547202 2.393459 2.711589 3.419722 19 O 4.609375 5.134704 5.281397 6.235955 3.501920 20 O 5.247253 6.083939 4.676149 5.244483 4.983238 21 O 4.682571 5.436374 4.738782 5.583200 3.941332 22 C 3.851091 4.479831 4.299857 5.214401 2.950059 23 C 4.249159 5.050663 3.923414 4.617819 3.895868 6 7 8 9 10 6 H 0.000000 7 C 3.829929 0.000000 8 H 4.928105 1.099658 0.000000 9 C 2.227970 2.485326 3.455043 0.000000 10 H 2.738045 2.889213 3.760222 1.121553 0.000000 11 H 2.479303 3.436712 4.331933 1.118023 1.813996 12 C 3.413945 1.496270 2.208490 1.514942 2.186273 13 H 3.548830 2.116765 2.711569 2.097678 3.054766 14 H 4.352219 2.179432 2.455337 2.205183 2.527659 15 C 2.480421 2.956754 3.832204 2.874286 3.856973 16 H 2.331071 3.601084 4.514943 3.456660 4.283842 17 C 3.637527 2.246742 2.808631 3.279831 4.193486 18 H 4.258460 2.264415 2.578505 3.936479 4.675353 19 O 3.262322 5.001660 5.841922 3.878308 4.924763 20 O 5.728235 3.661509 3.576605 4.783877 5.721597 21 O 4.316782 4.031960 4.528766 3.974129 5.084360 22 C 3.082421 3.947324 4.729403 3.344614 4.448363 23 C 4.572072 3.105452 3.381870 3.908298 4.921128 11 12 13 14 15 11 H 0.000000 12 C 2.163161 0.000000 13 H 2.351109 1.115386 0.000000 14 H 2.595043 1.115865 1.800712 0.000000 15 C 3.259620 2.884189 2.413603 3.960735 0.000000 16 H 3.902371 3.745390 3.453768 4.855667 1.101000 17 C 3.846981 2.594436 2.100688 3.550213 1.417248 18 H 4.685325 3.166028 2.942134 4.052068 2.247657 19 O 3.457739 4.229268 3.442212 5.031208 2.502169 20 O 5.011182 3.598124 2.737616 3.963540 3.545139 21 O 3.864018 3.464107 2.384274 4.130697 2.364046 22 C 3.229696 3.369017 2.524996 4.254697 1.493977 23 C 4.155227 2.978293 2.046672 3.640799 2.336921 16 17 18 19 20 16 H 0.000000 17 C 2.220879 0.000000 18 H 2.684174 1.090061 0.000000 19 O 2.942120 3.538696 4.556382 0.000000 20 O 4.504017 2.496888 2.934571 4.443580 0.000000 21 O 3.306917 2.356800 3.350012 2.236771 2.240895 22 C 2.249565 2.331349 3.366224 1.220012 3.408141 23 C 3.316660 1.481593 2.249863 3.412693 1.220282 21 22 23 21 O 0.000000 22 C 1.405993 0.000000 23 C 1.415364 2.282482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270879 -0.559666 -0.871888 2 1 0 -2.726118 -1.026043 -1.755522 3 6 0 -2.303255 0.828278 -0.695447 4 1 0 -2.867986 1.460941 -1.395508 5 6 0 -1.469290 -1.308489 0.003972 6 1 0 -1.357205 -2.394718 -0.123439 7 6 0 -1.478106 1.414608 0.254413 8 1 0 -1.448062 2.508352 0.364278 9 6 0 -1.435843 -0.783544 1.413371 10 1 0 -2.488474 -0.807717 1.799722 11 1 0 -0.802939 -1.414339 2.085313 12 6 0 -0.894877 0.631293 1.388029 13 1 0 0.195958 0.514917 1.186485 14 1 0 -1.003337 1.157692 2.365932 15 6 0 0.253661 -0.680228 -0.909649 16 1 0 -0.145122 -1.257667 -1.758023 17 6 0 0.326556 0.735101 -0.898545 18 1 0 -0.163632 1.421142 -1.589412 19 8 0 1.895152 -2.275158 0.101565 20 8 0 2.103464 2.163500 0.119649 21 8 0 2.269197 -0.070797 0.165024 22 6 0 1.470790 -1.170550 -0.195402 23 6 0 1.578647 1.109376 -0.200474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549655 0.8189443 0.6314903 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7125536253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005011 0.003159 0.006109 Ang= -0.98 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) = -0.206381138281E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.001583523 0.001635672 -0.000530027 2 1 -0.001191233 0.000522506 -0.000365037 3 6 -0.004272093 0.001624814 0.001848800 4 1 -0.000989746 0.000081959 -0.000297221 5 6 -0.009848963 0.005629733 0.009107992 6 1 0.000568264 -0.001478437 0.000228168 7 6 -0.002541122 -0.001304051 0.009371924 8 1 0.004281905 -0.000991595 -0.003341291 9 6 0.003995654 -0.003017725 -0.002457401 10 1 -0.000287157 0.000683020 0.002587003 11 1 -0.000231926 -0.001929552 -0.000131556 12 6 -0.009100326 0.001540600 0.003194839 13 1 0.005647324 0.006841925 0.022119283 14 1 -0.004971862 0.001357428 0.000850942 15 6 0.002246722 0.000092176 -0.013083691 16 1 0.008816203 -0.003767397 -0.002487459 17 6 -0.000049182 -0.005108560 -0.020098031 18 1 0.007259478 -0.002955751 -0.006030519 19 8 0.000552682 0.000889809 -0.000359989 20 8 0.000928895 -0.002169017 -0.000915688 21 8 -0.000639184 0.002063710 0.001185323 22 6 -0.002294624 -0.001292827 0.001076800 23 6 0.003703816 0.001051559 -0.001473164 ------------------------------------------------------------------- Cartesian Forces: Max 0.022119283 RMS 0.005312181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019930834 RMS 0.002652460 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11210 -0.00055 0.00557 0.00819 0.00929 Eigenvalues --- 0.01001 0.01142 0.01529 0.01567 0.01719 Eigenvalues --- 0.02207 0.02382 0.02443 0.02865 0.03025 Eigenvalues --- 0.03336 0.03460 0.03557 0.03922 0.04257 Eigenvalues --- 0.04459 0.04708 0.04909 0.05313 0.05444 Eigenvalues --- 0.06606 0.06750 0.07136 0.08537 0.08813 Eigenvalues --- 0.09455 0.09845 0.10087 0.10653 0.11597 Eigenvalues --- 0.13346 0.14411 0.15058 0.15210 0.18237 Eigenvalues --- 0.21627 0.23779 0.27736 0.28845 0.32780 Eigenvalues --- 0.33079 0.35039 0.36318 0.37584 0.39018 Eigenvalues --- 0.39629 0.40041 0.40147 0.40684 0.41255 Eigenvalues --- 0.42347 0.42615 0.44263 0.45255 0.50719 Eigenvalues --- 0.61361 0.93937 0.953021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R5 R3 1 0.53041 0.47063 0.17514 -0.17301 -0.15561 D72 R19 A42 D9 D35 1 -0.14969 -0.14927 -0.14749 -0.13896 -0.13784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00644 -0.00050 0.00698 -0.11210 2 R2 -0.07074 0.17514 0.00871 -0.00055 3 R3 0.04750 -0.15561 0.00356 0.00557 4 R4 0.00683 0.00050 -0.00107 0.00819 5 R5 0.03472 -0.17301 -0.00354 0.00929 6 R6 0.00676 -0.00266 -0.00189 0.01001 7 R7 -0.00933 -0.01730 0.00175 0.01142 8 R8 -0.13463 0.47063 0.00534 0.01529 9 R9 0.00682 0.00103 -0.00083 0.01567 10 R10 -0.00763 -0.02475 0.00971 0.01719 11 R11 -0.11145 0.53041 -0.00167 0.02207 12 R12 0.01186 0.00424 -0.00301 0.02382 13 R13 0.01105 0.00061 -0.00619 0.02443 14 R14 -0.00080 0.02366 0.00387 0.02865 15 R15 0.00467 0.02855 0.00214 0.03025 16 R16 0.01055 0.00251 -0.00840 0.03336 17 R17 0.36261 -0.01139 -0.00507 0.03460 18 R18 0.00713 -0.01462 0.00183 0.03557 19 R19 0.05856 -0.14927 -0.00440 0.03922 20 R20 -0.00670 0.02734 0.00184 0.04257 21 R21 0.00462 -0.02335 0.00473 0.04459 22 R22 -0.01150 0.02282 -0.00323 0.04708 23 R23 -0.00883 -0.00142 -0.00214 0.04909 24 R24 -0.00877 0.00051 0.00767 0.05313 25 R25 -0.01512 0.00424 0.00527 0.05444 26 R26 -0.01075 0.00715 0.00235 0.06606 27 A1 0.00566 -0.04141 -0.00131 0.06750 28 A2 0.00400 0.02603 0.00147 0.07136 29 A3 -0.01279 0.01992 -0.00625 0.08537 30 A4 0.00687 -0.03896 0.00901 0.08813 31 A5 -0.01612 0.01216 0.01021 0.09455 32 A6 0.00737 0.02907 0.00263 0.09845 33 A7 -0.01530 0.02057 0.00086 0.10087 34 A8 -0.04959 0.03110 0.00122 0.10653 35 A9 0.06252 -0.01648 0.01416 0.11597 36 A10 -0.02160 0.01870 0.00344 0.13346 37 A11 0.00339 -0.02755 0.00219 0.14411 38 A12 0.09302 -0.08340 -0.00211 0.15058 39 A13 -0.01037 0.01212 0.00430 0.15210 40 A14 -0.00347 0.01369 -0.00182 0.18237 41 A15 0.04296 -0.01341 0.00140 0.21627 42 A16 -0.01958 0.00881 0.00026 0.23779 43 A17 -0.03907 -0.00015 -0.00178 0.27736 44 A18 0.11388 -0.10856 -0.00137 0.28845 45 A19 -0.00863 -0.00850 -0.00458 0.32780 46 A20 0.01516 -0.00457 -0.00074 0.33079 47 A21 -0.01185 0.02654 -0.00059 0.35039 48 A22 -0.00388 -0.00026 0.00580 0.36318 49 A23 0.00656 -0.03129 0.00081 0.37584 50 A24 0.00279 0.01638 -0.00298 0.39018 51 A25 0.00207 -0.00185 0.00127 0.39629 52 A26 -0.01161 0.06766 -0.00191 0.40041 53 A27 0.00889 -0.03397 0.00007 0.40147 54 A28 -0.00623 0.00128 0.00265 0.40684 55 A29 0.00810 -0.01869 0.00018 0.41255 56 A30 -0.00383 -0.00641 0.00537 0.42347 57 A31 -0.08992 0.08994 0.00088 0.42615 58 A32 0.20093 -0.09067 0.00043 0.44263 59 A33 -0.00149 -0.01493 0.00095 0.45255 60 A34 -0.03944 -0.00466 0.00329 0.50719 61 A35 -0.05821 0.03434 0.00454 0.61361 62 A36 -0.03909 0.01816 -0.00054 0.93937 63 A37 -0.01343 0.02080 -0.00077 0.95302 64 A38 -0.01993 -0.00266 0.000001000.00000 65 A39 0.18885 -0.09792 0.000001000.00000 66 A40 -0.03999 -0.00337 0.000001000.00000 67 A41 0.01489 0.03531 0.000001000.00000 68 A42 0.13450 -0.14749 0.000001000.00000 69 A43 -0.04020 0.03392 0.000001000.00000 70 A44 -0.01592 0.01923 0.000001000.00000 71 A45 -0.00558 0.02047 0.000001000.00000 72 A46 -0.03861 0.00570 0.000001000.00000 73 A47 0.01440 -0.02089 0.000001000.00000 74 A48 0.01671 0.00244 0.000001000.00000 75 A49 0.00428 -0.01168 0.000001000.00000 76 A50 -0.02098 0.00936 0.000001000.00000 77 A51 0.01990 0.00035 0.000001000.00000 78 A52 -0.00030 -0.00958 0.000001000.00000 79 A53 -0.01962 0.00919 0.000001000.00000 80 D1 -0.06136 0.01713 0.000001000.00000 81 D2 -0.04763 -0.00271 0.000001000.00000 82 D3 -0.08226 0.05068 0.000001000.00000 83 D4 -0.06853 0.03085 0.000001000.00000 84 D5 -0.00790 0.02188 0.000001000.00000 85 D6 0.15681 -0.11212 0.000001000.00000 86 D7 0.03227 -0.01727 0.000001000.00000 87 D8 0.01282 -0.00497 0.000001000.00000 88 D9 0.17753 -0.13896 0.000001000.00000 89 D10 0.05299 -0.04411 0.000001000.00000 90 D11 0.00437 -0.02024 0.000001000.00000 91 D12 -0.13559 0.12288 0.000001000.00000 92 D13 0.02593 -0.01449 0.000001000.00000 93 D14 0.01810 -0.03409 0.000001000.00000 94 D15 -0.12187 0.10903 0.000001000.00000 95 D16 0.03965 -0.02834 0.000001000.00000 96 D17 -0.10272 0.08202 0.000001000.00000 97 D18 -0.10424 0.07369 0.000001000.00000 98 D19 -0.09911 0.10946 0.000001000.00000 99 D20 0.05233 -0.04668 0.000001000.00000 100 D21 0.05081 -0.05501 0.000001000.00000 101 D22 0.05595 -0.01924 0.000001000.00000 102 D23 -0.00147 0.03210 0.000001000.00000 103 D24 -0.00299 0.02377 0.000001000.00000 104 D25 0.00215 0.05954 0.000001000.00000 105 D26 0.00176 -0.02129 0.000001000.00000 106 D27 0.01165 -0.01856 0.000001000.00000 107 D28 -0.03100 -0.00525 0.000001000.00000 108 D29 0.00042 -0.00797 0.000001000.00000 109 D30 0.01031 -0.00525 0.000001000.00000 110 D31 -0.03234 0.00807 0.000001000.00000 111 D32 0.01404 -0.03232 0.000001000.00000 112 D33 0.02393 -0.02959 0.000001000.00000 113 D34 -0.01872 -0.01628 0.000001000.00000 114 D35 0.19884 -0.13784 0.000001000.00000 115 D36 0.18592 -0.09897 0.000001000.00000 116 D37 0.17900 -0.08357 0.000001000.00000 117 D38 0.06617 -0.00036 0.000001000.00000 118 D39 0.05325 0.03851 0.000001000.00000 119 D40 0.04633 0.05390 0.000001000.00000 120 D41 0.07597 -0.05212 0.000001000.00000 121 D42 0.06305 -0.01325 0.000001000.00000 122 D43 0.05613 0.00215 0.000001000.00000 123 D44 0.01055 0.00275 0.000001000.00000 124 D45 0.02832 0.00615 0.000001000.00000 125 D46 0.04816 -0.01825 0.000001000.00000 126 D47 0.01260 -0.00480 0.000001000.00000 127 D48 0.03037 -0.00140 0.000001000.00000 128 D49 0.05021 -0.02580 0.000001000.00000 129 D50 -0.00328 0.02366 0.000001000.00000 130 D51 0.01448 0.02706 0.000001000.00000 131 D52 0.03433 0.00265 0.000001000.00000 132 D53 -0.07825 0.03547 0.000001000.00000 133 D54 -0.06212 -0.04388 0.000001000.00000 134 D55 -0.05786 -0.02741 0.000001000.00000 135 D56 -0.06428 0.04777 0.000001000.00000 136 D57 -0.04815 -0.03158 0.000001000.00000 137 D58 -0.04389 -0.01512 0.000001000.00000 138 D59 -0.06538 0.05714 0.000001000.00000 139 D60 -0.04925 -0.02221 0.000001000.00000 140 D61 -0.04499 -0.00574 0.000001000.00000 141 D62 -0.01361 -0.04644 0.000001000.00000 142 D63 -0.01978 -0.01621 0.000001000.00000 143 D64 -0.01555 -0.04037 0.000001000.00000 144 D65 0.04806 0.00459 0.000001000.00000 145 D66 0.14640 -0.03926 0.000001000.00000 146 D67 0.05057 0.00845 0.000001000.00000 147 D68 -0.01984 0.00176 0.000001000.00000 148 D69 -0.24142 0.12382 0.000001000.00000 149 D70 -0.07879 0.00642 0.000001000.00000 150 D71 0.20942 -0.10903 0.000001000.00000 151 D72 0.18651 -0.14969 0.000001000.00000 152 D73 -0.01216 0.01304 0.000001000.00000 153 D74 0.15047 -0.10437 0.000001000.00000 154 D75 0.03687 0.00317 0.000001000.00000 155 D76 0.01396 -0.03749 0.000001000.00000 156 D77 -0.18471 0.12524 0.000001000.00000 157 D78 -0.02208 0.00784 0.000001000.00000 158 D79 0.04435 -0.01241 0.000001000.00000 159 D80 0.04469 -0.00550 0.000001000.00000 160 D81 -0.16212 0.09391 0.000001000.00000 161 D82 -0.16178 0.10082 0.000001000.00000 162 D83 0.01130 -0.02009 0.000001000.00000 163 D84 0.01164 -0.01319 0.000001000.00000 164 D85 -0.01991 0.00991 0.000001000.00000 165 D86 -0.02245 0.00659 0.000001000.00000 166 D87 0.03094 0.04848 0.000001000.00000 167 D88 0.02841 0.04516 0.000001000.00000 168 D89 0.02800 0.00317 0.000001000.00000 169 D90 0.02547 -0.00015 0.000001000.00000 170 D91 0.17381 -0.10988 0.000001000.00000 171 D92 0.17127 -0.11319 0.000001000.00000 172 D93 0.00525 0.01152 0.000001000.00000 173 D94 0.00602 0.01701 0.000001000.00000 174 D95 -0.01877 -0.00708 0.000001000.00000 175 D96 -0.02042 -0.00976 0.000001000.00000 RFO step: Lambda0=4.334346515D-04 Lambda=-1.88309108D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02935959 RMS(Int)= 0.00062970 Iteration 2 RMS(Cart)= 0.00059559 RMS(Int)= 0.00040166 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00040166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07488 0.00067 0.00000 0.00061 0.00061 2.07549 R2 2.64465 -0.00116 0.00000 0.00138 0.00155 2.64620 R3 2.65263 0.00209 0.00000 -0.01443 -0.01441 2.63822 R4 2.07807 0.00062 0.00000 0.00039 0.00039 2.07846 R5 2.62317 0.00191 0.00000 0.00548 0.00564 2.62881 R6 2.07757 0.00137 0.00000 -0.00160 -0.00160 2.07597 R7 2.84282 0.00104 0.00000 -0.01169 -0.01202 2.83081 R8 3.87185 0.01520 0.00000 0.16060 0.16023 4.03209 R9 2.07805 0.00067 0.00000 0.00238 0.00238 2.08043 R10 2.82754 0.00017 0.00000 0.00114 0.00174 2.82928 R11 4.24573 0.01370 0.00000 -0.07847 -0.07857 4.16716 R12 2.11943 0.00128 0.00000 0.00366 0.00366 2.12308 R13 2.11276 0.00091 0.00000 0.00106 0.00106 2.11381 R14 2.86283 -0.00035 0.00000 -0.00118 -0.00105 2.86177 R15 2.10777 0.00399 0.00000 0.00568 0.00615 2.11393 R16 2.10868 0.00123 0.00000 0.00225 0.00225 2.11093 R17 3.96972 0.01993 0.00000 0.17598 0.17588 4.14561 R18 2.08059 -0.00080 0.00000 -0.01062 -0.01062 2.06997 R19 2.67821 -0.00042 0.00000 -0.00739 -0.00746 2.67075 R20 2.82321 -0.00052 0.00000 -0.00757 -0.00745 2.81576 R21 2.05992 0.00081 0.00000 0.00583 0.00583 2.06575 R22 2.79981 0.00224 0.00000 0.00727 0.00729 2.80709 R23 2.30549 -0.00090 0.00000 -0.00043 -0.00043 2.30506 R24 2.30600 -0.00110 0.00000 -0.00106 -0.00106 2.30494 R25 2.65694 0.00139 0.00000 0.00911 0.00895 2.66589 R26 2.67465 -0.00068 0.00000 -0.01146 -0.01167 2.66298 A1 2.10962 -0.00044 0.00000 -0.00148 -0.00154 2.10808 A2 2.10869 0.00110 0.00000 0.00643 0.00639 2.11507 A3 2.05285 -0.00069 0.00000 -0.00419 -0.00409 2.04876 A4 2.09693 -0.00074 0.00000 -0.00031 -0.00045 2.09648 A5 2.08452 0.00007 0.00000 -0.00197 -0.00174 2.08278 A6 2.09195 0.00069 0.00000 0.00035 0.00018 2.09212 A7 2.10944 0.00053 0.00000 0.00613 0.00555 2.11499 A8 1.99448 -0.00032 0.00000 0.01868 0.01792 2.01240 A9 1.60921 0.00005 0.00000 -0.02292 -0.02249 1.58672 A10 2.03877 -0.00079 0.00000 0.00601 0.00554 2.04430 A11 1.73711 -0.00089 0.00000 -0.01220 -0.01221 1.72491 A12 1.86718 0.00204 0.00000 -0.02071 -0.02067 1.84651 A13 2.09986 -0.00021 0.00000 -0.00721 -0.00723 2.09263 A14 2.12822 0.00018 0.00000 -0.00195 -0.00345 2.12478 A15 1.56937 0.00034 0.00000 0.01928 0.01938 1.58875 A16 2.02012 -0.00043 0.00000 -0.00062 0.00014 2.02026 A17 1.90725 -0.00253 0.00000 -0.03856 -0.03882 1.86843 A18 1.48807 0.00385 0.00000 0.05347 0.05373 1.54180 A19 1.86957 -0.00053 0.00000 -0.00693 -0.00685 1.86272 A20 1.95927 0.00024 0.00000 0.00203 0.00184 1.96111 A21 1.89458 0.00062 0.00000 0.01475 0.01478 1.90936 A22 1.88821 -0.00034 0.00000 -0.00468 -0.00467 1.88354 A23 1.94017 -0.00045 0.00000 -0.00987 -0.00995 1.93022 A24 1.91222 0.00043 0.00000 0.00409 0.00407 1.91630 A25 1.94164 -0.00001 0.00000 0.00524 0.00459 1.94623 A26 1.87437 -0.00048 0.00000 0.00049 0.00088 1.87525 A27 1.95963 0.00021 0.00000 -0.00329 -0.00296 1.95667 A28 1.82844 0.00006 0.00000 0.01793 0.01794 1.84638 A29 1.97273 0.00021 0.00000 -0.01131 -0.01137 1.96136 A30 1.87825 -0.00005 0.00000 -0.00744 -0.00759 1.87066 A31 1.80206 0.00007 0.00000 -0.05808 -0.05742 1.74465 A32 1.44869 0.00416 0.00000 -0.00783 -0.00740 1.44129 A33 1.92408 -0.00070 0.00000 -0.01258 -0.01293 1.91115 A34 1.95117 -0.00221 0.00000 -0.02760 -0.02772 1.92345 A35 2.15128 0.00060 0.00000 0.01905 0.01870 2.16998 A36 2.08442 -0.00170 0.00000 0.00671 0.00599 2.09041 A37 1.85678 0.00014 0.00000 0.00581 0.00556 1.86235 A38 1.83873 -0.00162 0.00000 0.00567 0.00541 1.84414 A39 1.34251 0.00480 0.00000 0.07795 0.07858 1.42108 A40 1.93973 -0.00061 0.00000 -0.03450 -0.03496 1.90477 A41 1.47053 0.00057 0.00000 0.00240 0.00264 1.47318 A42 2.30107 0.00084 0.00000 0.06546 0.06459 2.36566 A43 1.17165 0.00195 0.00000 -0.02953 -0.02906 1.14259 A44 2.21481 -0.00053 0.00000 -0.00698 -0.00938 2.20544 A45 1.87490 0.00066 0.00000 -0.00446 -0.00441 1.87048 A46 2.11725 -0.00141 0.00000 -0.01189 -0.01138 2.10587 A47 1.88489 0.00107 0.00000 -0.00101 -0.00115 1.88374 A48 2.34187 0.00092 0.00000 0.00670 0.00658 2.34845 A49 1.90548 -0.00045 0.00000 -0.00295 -0.00275 1.90273 A50 2.03564 -0.00048 0.00000 -0.00360 -0.00372 2.03192 A51 2.35362 0.00230 0.00000 -0.00340 -0.00344 2.35018 A52 1.90006 -0.00140 0.00000 0.00271 0.00277 1.90284 A53 2.02942 -0.00091 0.00000 0.00075 0.00071 2.03014 D1 0.09929 -0.00032 0.00000 0.00420 0.00426 0.10354 D2 -2.89226 -0.00055 0.00000 0.01886 0.01888 -2.87337 D3 3.07619 -0.00040 0.00000 0.00996 0.01005 3.08624 D4 0.08465 -0.00064 0.00000 0.02462 0.02467 0.10932 D5 -0.10045 0.00010 0.00000 0.04708 0.04717 -0.05328 D6 -2.67961 0.00142 0.00000 -0.01107 -0.01123 -2.69084 D7 1.68802 -0.00082 0.00000 0.01955 0.01971 1.70774 D8 -3.07745 0.00034 0.00000 0.04211 0.04214 -3.03530 D9 0.62658 0.00166 0.00000 -0.01604 -0.01625 0.61033 D10 -1.28897 -0.00058 0.00000 0.01457 0.01469 -1.27428 D11 3.07838 -0.00080 0.00000 -0.01080 -0.01083 3.06755 D12 -0.35631 -0.00271 0.00000 -0.05094 -0.05089 -0.40720 D13 1.11607 0.00203 0.00000 0.02436 0.02455 1.14061 D14 0.08640 -0.00091 0.00000 0.00387 0.00381 0.09022 D15 2.93490 -0.00282 0.00000 -0.03627 -0.03625 2.89865 D16 -1.87591 0.00192 0.00000 0.03903 0.03919 -1.83672 D17 1.05390 -0.00086 0.00000 0.02464 0.02481 1.07871 D18 3.12413 -0.00148 0.00000 0.01569 0.01583 3.13996 D19 -1.04261 -0.00036 0.00000 0.03219 0.03247 -1.01014 D20 -1.54915 -0.00004 0.00000 -0.03084 -0.03091 -1.58006 D21 0.52107 -0.00066 0.00000 -0.03980 -0.03988 0.48119 D22 2.63752 0.00046 0.00000 -0.02330 -0.02324 2.61427 D23 2.80749 0.00012 0.00000 -0.00538 -0.00534 2.80215 D24 -1.40548 -0.00050 0.00000 -0.01434 -0.01431 -1.41978 D25 0.71097 0.00062 0.00000 0.00217 0.00233 0.71330 D26 -1.15219 -0.00134 0.00000 -0.01981 -0.01979 -1.17197 D27 0.99339 0.00074 0.00000 -0.00341 -0.00354 0.98985 D28 3.05491 -0.00094 0.00000 -0.02178 -0.02160 3.03331 D29 0.97366 -0.00092 0.00000 -0.02042 -0.02038 0.95328 D30 3.11924 0.00116 0.00000 -0.00402 -0.00414 3.11510 D31 -1.10243 -0.00052 0.00000 -0.02239 -0.02220 -1.12462 D32 3.10247 -0.00142 0.00000 -0.02742 -0.02739 3.07508 D33 -1.03513 0.00066 0.00000 -0.01103 -0.01115 -1.04628 D34 1.02638 -0.00102 0.00000 -0.02940 -0.02921 0.99718 D35 -0.09960 0.00409 0.00000 0.06888 0.06881 -0.03080 D36 1.89178 0.00389 0.00000 0.09321 0.09318 1.98496 D37 -2.33012 0.00364 0.00000 0.08253 0.08278 -2.24734 D38 2.76142 0.00229 0.00000 0.02942 0.02916 2.79059 D39 -1.53038 0.00208 0.00000 0.05375 0.05354 -1.47684 D40 0.53090 0.00184 0.00000 0.04307 0.04313 0.57404 D41 -1.61700 0.00128 0.00000 0.01221 0.01222 -1.60477 D42 0.37439 0.00108 0.00000 0.03654 0.03660 0.41099 D43 2.43567 0.00084 0.00000 0.02586 0.02620 2.46186 D44 -1.07663 -0.00031 0.00000 -0.01065 -0.01129 -1.08792 D45 1.10730 0.00011 0.00000 -0.00501 -0.00517 1.10212 D46 -3.10198 0.00012 0.00000 0.00848 0.00781 -3.09416 D47 3.07219 0.00032 0.00000 -0.00235 -0.00278 3.06942 D48 -1.02707 0.00074 0.00000 0.00329 0.00334 -1.02372 D49 1.04685 0.00076 0.00000 0.01677 0.01633 1.06318 D50 1.05388 -0.00037 0.00000 -0.01738 -0.01727 1.03660 D51 -3.04539 0.00005 0.00000 -0.01174 -0.01115 -3.05654 D52 -0.97147 0.00007 0.00000 0.00174 0.00183 -0.96964 D53 0.74236 -0.00258 0.00000 -0.06068 -0.06050 0.68187 D54 -1.27752 -0.00205 0.00000 -0.07378 -0.07403 -1.35155 D55 2.96578 -0.00213 0.00000 -0.07000 -0.06992 2.89586 D56 -1.30965 -0.00205 0.00000 -0.05552 -0.05530 -1.36495 D57 2.95365 -0.00151 0.00000 -0.06862 -0.06884 2.88481 D58 0.91377 -0.00159 0.00000 -0.06484 -0.06472 0.84905 D59 2.88748 -0.00162 0.00000 -0.04616 -0.04591 2.84157 D60 0.86760 -0.00109 0.00000 -0.05926 -0.05945 0.80815 D61 -1.17228 -0.00116 0.00000 -0.05548 -0.05533 -1.22762 D62 -0.41201 -0.00056 0.00000 -0.00916 -0.00778 -0.41979 D63 1.65407 -0.00077 0.00000 0.00602 0.00706 1.66113 D64 -2.52531 -0.00052 0.00000 -0.00137 -0.00056 -2.52587 D65 -1.65168 0.00124 0.00000 0.00589 0.00552 -1.64616 D66 0.72280 0.00175 0.00000 0.04920 0.05106 0.77386 D67 2.68272 0.00132 0.00000 0.00392 0.00367 2.68639 D68 0.06006 -0.00034 0.00000 0.01323 0.01366 0.07372 D69 -1.42327 -0.00513 0.00000 -0.08828 -0.08786 -1.51113 D70 2.12936 -0.00154 0.00000 -0.02588 -0.02595 2.10341 D71 1.71756 0.00472 0.00000 0.00274 0.00297 1.72054 D72 2.67272 0.00136 0.00000 -0.00657 -0.00745 2.66526 D73 0.23422 -0.00007 0.00000 -0.09877 -0.09854 0.13568 D74 -2.49633 0.00352 0.00000 -0.03637 -0.03664 -2.53297 D75 -2.05862 0.00265 0.00000 0.05019 0.05081 -2.00782 D76 -1.10347 -0.00072 0.00000 0.04088 0.04038 -1.06309 D77 2.74122 -0.00214 0.00000 -0.05131 -0.05071 2.69051 D78 0.01067 0.00144 0.00000 0.01109 0.01119 0.02187 D79 1.01312 0.00170 0.00000 0.01226 0.01235 1.02547 D80 -2.15146 0.00118 0.00000 0.02018 0.02029 -2.13118 D81 -0.63269 -0.00135 0.00000 0.03536 0.03534 -0.59735 D82 2.48591 -0.00187 0.00000 0.04328 0.04328 2.52919 D83 3.11441 -0.00033 0.00000 -0.01529 -0.01541 3.09901 D84 -0.05017 -0.00085 0.00000 -0.00737 -0.00747 -0.05764 D85 -1.09177 -0.00307 0.00000 -0.03010 -0.03020 -1.12197 D86 2.03475 -0.00343 0.00000 -0.02481 -0.02484 2.00991 D87 -1.77271 -0.00003 0.00000 -0.02388 -0.02360 -1.79631 D88 1.35381 -0.00038 0.00000 -0.01859 -0.01824 1.33556 D89 -3.09472 -0.00120 0.00000 -0.01625 -0.01643 -3.11115 D90 0.03180 -0.00155 0.00000 -0.01096 -0.01107 0.02073 D91 0.43018 0.00194 0.00000 0.04068 0.04079 0.47097 D92 -2.72649 0.00158 0.00000 0.04598 0.04615 -2.68034 D93 0.07024 -0.00004 0.00000 0.00047 0.00045 0.07068 D94 -3.08980 -0.00044 0.00000 0.00697 0.00692 -3.08288 D95 -0.06339 0.00099 0.00000 0.00635 0.00644 -0.05695 D96 3.06629 0.00074 0.00000 0.01050 0.01065 3.07693 Item Value Threshold Converged? Maximum Force 0.019931 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.133810 0.001800 NO RMS Displacement 0.029338 0.001200 NO Predicted change in Energy=-8.656738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206292 -0.836429 0.163075 2 1 0 -1.807049 -1.312569 -0.623468 3 6 0 -0.820940 0.505635 0.057067 4 1 0 -1.198729 1.124665 -0.769853 5 6 0 -0.640153 -1.587530 1.194768 6 1 0 -0.820519 -2.668076 1.276715 7 6 0 0.188475 0.992014 0.881506 8 1 0 0.547153 2.025580 0.758568 9 6 0 -0.386966 -0.838797 2.467284 10 1 0 -1.386531 -0.484874 2.838543 11 1 0 0.064773 -1.486504 3.259517 12 6 0 0.523829 0.337890 2.185821 13 1 0 1.553235 -0.089678 2.091641 14 1 0 0.546368 1.069590 3.029571 15 6 0 1.231620 -1.644542 0.172106 16 1 0 0.664433 -2.257531 -0.536693 17 6 0 1.668380 -0.325505 -0.086365 18 1 0 1.404011 0.286736 -0.952531 19 8 0 2.385968 -3.365881 1.573147 20 8 0 3.771745 0.762749 0.709062 21 8 0 3.334567 -1.370962 1.212834 22 6 0 2.269425 -2.278350 1.033180 23 6 0 2.982254 -0.158861 0.586336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098303 0.000000 3 C 1.400311 2.177477 0.000000 4 H 2.171705 2.516266 1.099872 0.000000 5 C 1.396086 2.177897 2.389223 3.395253 0.000000 6 H 2.178060 2.534035 3.399997 4.326241 1.098557 7 C 2.409299 3.399730 1.391108 2.160767 2.727417 8 H 3.408852 4.312254 2.161947 2.489141 3.828123 9 C 2.445543 3.434217 2.793739 3.872105 1.497999 10 H 2.704478 3.584332 3.006262 3.955553 2.115402 11 H 3.409714 4.314110 3.874118 4.964923 2.184105 12 C 2.909268 4.006134 2.523516 3.510303 2.458512 13 H 3.448477 4.489855 3.182860 4.151636 2.803372 14 H 3.862839 4.955599 3.320145 4.181390 3.440149 15 C 2.568374 3.158584 2.974811 3.802945 2.133688 16 H 2.451289 2.647396 3.192800 3.868460 2.269098 17 C 2.930359 3.652586 2.628323 3.284884 2.926318 18 H 3.052827 3.602355 2.453082 2.740392 3.507474 19 O 4.614191 5.159709 5.250848 6.205216 3.530314 20 O 5.257026 6.099633 4.645854 5.198440 5.022406 21 O 4.691174 5.460003 4.703791 5.541657 3.980656 22 C 3.862231 4.504982 4.272438 5.182618 2.994827 23 C 4.264055 5.072681 3.896918 4.579007 3.941208 6 7 8 9 10 6 H 0.000000 7 C 3.817135 0.000000 8 H 4.916239 1.100919 0.000000 9 C 2.225238 2.489517 3.463660 0.000000 10 H 2.743364 2.914076 3.790489 1.123488 0.000000 11 H 2.472116 3.437047 4.338452 1.118582 1.812944 12 C 3.416076 1.497190 2.210405 1.514385 2.180014 13 H 3.598187 2.120627 2.695107 2.113449 3.058802 14 H 4.348682 2.179058 2.464015 2.197549 2.487760 15 C 2.545399 2.922811 3.779183 2.921795 3.912727 16 H 2.379512 3.577341 4.476214 3.484555 4.329086 17 C 3.679707 2.205164 2.738368 3.317987 4.232371 18 H 4.318446 2.310549 2.585661 4.021139 4.770193 19 O 3.294899 4.929361 5.754357 3.856786 4.912554 20 O 5.760354 3.594736 3.463406 4.790738 5.718310 21 O 4.353311 3.948585 4.417298 3.963161 5.071178 22 C 3.123932 3.879257 4.643860 3.344455 4.454425 23 C 4.608022 3.035925 3.275845 3.918153 4.925952 11 12 13 14 15 11 H 0.000000 12 C 2.166095 0.000000 13 H 2.351718 1.118643 0.000000 14 H 2.611212 1.117054 1.799278 0.000000 15 C 3.304332 2.913082 2.491114 4.000149 0.000000 16 H 3.919857 3.764048 3.521036 4.878721 1.095379 17 C 3.887724 2.629243 2.193760 3.593642 1.413303 18 H 4.762277 3.259845 3.070983 4.147958 2.241508 19 O 3.429847 4.190567 3.419910 5.017839 2.501688 20 O 5.030467 3.593088 2.749535 3.985219 3.540565 21 O 3.859250 3.430324 2.363711 4.126849 2.362275 22 C 3.231731 3.349686 2.534472 4.261831 1.490034 23 C 4.173755 2.974721 2.076734 3.662244 2.333142 16 17 18 19 20 16 H 0.000000 17 C 2.223383 0.000000 18 H 2.682012 1.093148 0.000000 19 O 2.939991 3.537344 4.548066 0.000000 20 O 4.508812 2.498228 2.931492 4.439888 0.000000 21 O 3.313075 2.357345 3.341229 2.238162 2.235539 22 C 2.245203 2.329858 3.357328 1.219783 3.407389 23 C 3.322335 1.485450 2.248893 3.407981 1.219722 21 22 23 21 O 0.000000 22 C 1.410728 0.000000 23 C 1.409189 2.280357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305184 -0.491352 -0.868100 2 1 0 -2.789402 -0.923336 -1.754211 3 6 0 -2.260507 0.895596 -0.680357 4 1 0 -2.795953 1.563554 -1.370898 5 6 0 -1.550386 -1.281623 0.000697 6 1 0 -1.460477 -2.366085 -0.149915 7 6 0 -1.381669 1.428466 0.257127 8 1 0 -1.288153 2.520266 0.363191 9 6 0 -1.458692 -0.777536 1.408351 10 1 0 -2.505794 -0.762514 1.815262 11 1 0 -0.845332 -1.447455 2.061209 12 6 0 -0.868173 0.616968 1.405766 13 1 0 0.231974 0.481383 1.255248 14 1 0 -1.005558 1.138791 2.383843 15 6 0 0.255675 -0.667372 -0.955058 16 1 0 -0.160951 -1.237129 -1.792706 17 6 0 0.352402 0.742171 -0.919624 18 1 0 -0.072288 1.439431 -1.646563 19 8 0 1.825220 -2.311391 0.090014 20 8 0 2.144889 2.116600 0.147653 21 8 0 2.251501 -0.116130 0.182112 22 6 0 1.435482 -1.196386 -0.214518 23 6 0 1.600894 1.077810 -0.188067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503507 0.8204815 0.6348113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5469540426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.005868 0.000314 0.013085 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.289730994740E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 -0.000126628 -0.000305607 0.000207999 2 1 -0.000671329 0.000432798 -0.000267238 3 6 0.000302384 0.004767627 0.002001621 4 1 -0.000670870 -0.000002001 -0.000167785 5 6 -0.011579837 0.002666883 0.006955723 6 1 0.001090921 -0.001526490 -0.000056005 7 6 -0.007409328 0.000330943 0.008359023 8 1 0.004026212 -0.001766815 -0.002698371 9 6 0.003143257 -0.001935976 -0.001235335 10 1 0.000019387 0.000424785 0.002603175 11 1 0.000104353 -0.001619348 -0.000487740 12 6 -0.004921105 0.001034339 0.000213820 13 1 0.003501152 0.005356980 0.018183215 14 1 -0.004633028 0.001405120 0.000084187 15 6 0.006361237 0.002706523 -0.011389326 16 1 0.004157984 -0.003143821 -0.001610713 17 6 0.000107868 -0.007626186 -0.018955373 18 1 0.004923803 -0.002206139 -0.002631690 19 8 0.000765097 0.000790847 -0.000568265 20 8 0.001693398 -0.000300035 -0.000919296 21 8 -0.001067005 -0.001870287 0.002044612 22 6 -0.001374918 -0.000495011 0.001996436 23 6 0.002256995 0.002880872 -0.001662672 ------------------------------------------------------------------- Cartesian Forces: Max 0.018955373 RMS 0.004686303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015733403 RMS 0.002112818 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11059 0.00404 0.00580 0.00818 0.00926 Eigenvalues --- 0.01011 0.01152 0.01524 0.01572 0.01729 Eigenvalues --- 0.02208 0.02371 0.02420 0.02869 0.03031 Eigenvalues --- 0.03318 0.03455 0.03558 0.03917 0.04263 Eigenvalues --- 0.04477 0.04709 0.04913 0.05295 0.05426 Eigenvalues --- 0.06610 0.06750 0.07132 0.08527 0.08802 Eigenvalues --- 0.09447 0.09866 0.10098 0.10661 0.11567 Eigenvalues --- 0.13338 0.14413 0.15056 0.15234 0.18261 Eigenvalues --- 0.21622 0.23766 0.27725 0.28845 0.32788 Eigenvalues --- 0.33100 0.35061 0.36370 0.37581 0.39016 Eigenvalues --- 0.39639 0.40037 0.40147 0.40685 0.41257 Eigenvalues --- 0.42347 0.42622 0.44260 0.45269 0.50717 Eigenvalues --- 0.61371 0.93945 0.953141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R8 R2 R5 R3 1 0.51023 0.50365 0.17430 -0.17142 -0.16018 D72 R19 D9 A42 D35 1 -0.15066 -0.14945 -0.14517 -0.13017 -0.12310 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00503 -0.00046 0.01100 -0.11059 2 R2 -0.06636 0.17430 -0.00538 0.00404 3 R3 0.04690 -0.16018 -0.00491 0.00580 4 R4 0.00531 0.00047 -0.00101 0.00818 5 R5 0.03642 -0.17142 -0.00331 0.00926 6 R6 0.00508 -0.00336 -0.00207 0.01011 7 R7 -0.01155 -0.01864 0.00177 0.01152 8 R8 -0.12306 0.50365 0.00496 0.01524 9 R9 0.00550 0.00159 -0.00083 0.01572 10 R10 -0.00165 -0.02820 0.00878 0.01729 11 R11 -0.13293 0.51023 -0.00147 0.02208 12 R12 0.00951 0.00480 -0.00367 0.02371 13 R13 0.00864 0.00066 -0.00370 0.02420 14 R14 -0.00011 0.02364 0.00289 0.02869 15 R15 0.00392 0.02777 0.00167 0.03031 16 R16 0.00837 0.00281 -0.00659 0.03318 17 R17 0.35500 0.02116 -0.00322 0.03455 18 R18 0.00451 -0.01735 0.00099 0.03558 19 R19 0.05684 -0.14945 -0.00311 0.03917 20 R20 -0.00559 0.02588 0.00123 0.04263 21 R21 0.00412 -0.02186 0.00346 0.04477 22 R22 -0.00806 0.02426 -0.00237 0.04709 23 R23 -0.00687 -0.00148 -0.00147 0.04913 24 R24 -0.00688 0.00032 0.00594 0.05295 25 R25 -0.01220 0.00671 0.00287 0.05426 26 R26 -0.00965 0.00247 0.00151 0.06610 27 A1 0.00536 -0.04156 -0.00088 0.06750 28 A2 0.00464 0.02753 0.00112 0.07132 29 A3 -0.01219 0.01857 -0.00557 0.08527 30 A4 0.00701 -0.03893 0.00610 0.08802 31 A5 -0.01650 0.01210 0.00703 0.09447 32 A6 0.00769 0.02889 0.00251 0.09866 33 A7 -0.01210 0.01855 0.00083 0.10098 34 A8 -0.04413 0.03497 0.00049 0.10661 35 A9 0.05898 -0.02197 0.00965 0.11567 36 A10 -0.01560 0.01615 0.00307 0.13338 37 A11 0.00339 -0.02926 0.00163 0.14413 38 A12 0.08435 -0.08950 -0.00173 0.15056 39 A13 -0.01196 0.01066 0.00412 0.15234 40 A14 -0.00959 0.01777 0.00061 0.18261 41 A15 0.04578 -0.00800 0.00093 0.21622 42 A16 -0.01782 0.00881 -0.00005 0.23766 43 A17 -0.03900 -0.00726 -0.00148 0.27725 44 A18 0.11491 -0.10026 -0.00054 0.28845 45 A19 -0.00968 -0.00957 -0.00275 0.32788 46 A20 0.01599 -0.00527 0.00005 0.33100 47 A21 -0.01097 0.03035 0.00124 0.35061 48 A22 -0.00372 -0.00106 0.00298 0.36370 49 A23 0.00554 -0.03367 0.00122 0.37581 50 A24 0.00282 0.01678 -0.00169 0.39016 51 A25 0.00219 -0.00088 0.00210 0.39639 52 A26 -0.01078 0.06461 -0.00110 0.40037 53 A27 0.00937 -0.03501 -0.00003 0.40147 54 A28 -0.00254 0.00759 0.00122 0.40685 55 A29 0.00382 -0.02148 -0.00051 0.41257 56 A30 -0.00393 -0.00767 0.00330 0.42347 57 A31 -0.09337 0.07558 0.00060 0.42622 58 A32 0.18649 -0.09370 0.00097 0.44260 59 A33 -0.00244 -0.01771 0.00196 0.45269 60 A34 -0.03880 -0.00952 0.00094 0.50717 61 A35 -0.05104 0.03671 0.00280 0.61371 62 A36 -0.03032 0.01663 -0.00154 0.93945 63 A37 -0.01239 0.02113 0.00093 0.95314 64 A38 -0.01658 -0.00008 0.000001000.00000 65 A39 0.19186 -0.08479 0.000001000.00000 66 A40 -0.04140 -0.00928 0.000001000.00000 67 A41 0.01992 0.03437 0.000001000.00000 68 A42 0.13365 -0.13017 0.000001000.00000 69 A43 -0.04305 0.02407 0.000001000.00000 70 A44 -0.02634 0.02402 0.000001000.00000 71 A45 -0.00678 0.01901 0.000001000.00000 72 A46 -0.03886 0.00406 0.000001000.00000 73 A47 0.01154 -0.02164 0.000001000.00000 74 A48 0.01251 0.00325 0.000001000.00000 75 A49 0.00524 -0.01162 0.000001000.00000 76 A50 -0.01772 0.00847 0.000001000.00000 77 A51 0.01424 -0.00140 0.000001000.00000 78 A52 0.00166 -0.00787 0.000001000.00000 79 A53 -0.01591 0.00925 0.000001000.00000 80 D1 -0.06250 0.01873 0.000001000.00000 81 D2 -0.05072 0.00172 0.000001000.00000 82 D3 -0.07744 0.05329 0.000001000.00000 83 D4 -0.06566 0.03628 0.000001000.00000 84 D5 0.00262 0.03367 0.000001000.00000 85 D6 0.15804 -0.11713 0.000001000.00000 86 D7 0.04153 -0.01189 0.000001000.00000 87 D8 0.01756 0.00562 0.000001000.00000 88 D9 0.17298 -0.14517 0.000001000.00000 89 D10 0.05647 -0.03993 0.000001000.00000 90 D11 0.00758 -0.02131 0.000001000.00000 91 D12 -0.13551 0.11248 0.000001000.00000 92 D13 0.02788 -0.01029 0.000001000.00000 93 D14 0.01940 -0.03178 0.000001000.00000 94 D15 -0.12369 0.10201 0.000001000.00000 95 D16 0.03969 -0.02076 0.000001000.00000 96 D17 -0.09700 0.09018 0.000001000.00000 97 D18 -0.09864 0.07993 0.000001000.00000 98 D19 -0.09202 0.11926 0.000001000.00000 99 D20 0.05036 -0.05469 0.000001000.00000 100 D21 0.04871 -0.06494 0.000001000.00000 101 D22 0.05534 -0.02560 0.000001000.00000 102 D23 -0.00023 0.03048 0.000001000.00000 103 D24 -0.00188 0.02024 0.000001000.00000 104 D25 0.00474 0.05957 0.000001000.00000 105 D26 0.00178 -0.02430 0.000001000.00000 106 D27 0.01051 -0.01844 0.000001000.00000 107 D28 -0.02874 -0.00884 0.000001000.00000 108 D29 0.00120 -0.01299 0.000001000.00000 109 D30 0.00993 -0.00713 0.000001000.00000 110 D31 -0.02932 0.00246 0.000001000.00000 111 D32 0.01555 -0.03963 0.000001000.00000 112 D33 0.02429 -0.03378 0.000001000.00000 113 D34 -0.01497 -0.02418 0.000001000.00000 114 D35 0.20133 -0.12310 0.000001000.00000 115 D36 0.19313 -0.07657 0.000001000.00000 116 D37 0.18694 -0.06555 0.000001000.00000 117 D38 0.06478 0.00573 0.000001000.00000 118 D39 0.05658 0.05227 0.000001000.00000 119 D40 0.05039 0.06329 0.000001000.00000 120 D41 0.07616 -0.05120 0.000001000.00000 121 D42 0.06796 -0.00467 0.000001000.00000 122 D43 0.06177 0.00635 0.000001000.00000 123 D44 0.00948 0.00197 0.000001000.00000 124 D45 0.02731 0.00685 0.000001000.00000 125 D46 0.04532 -0.01564 0.000001000.00000 126 D47 0.01346 -0.00490 0.000001000.00000 127 D48 0.03129 -0.00002 0.000001000.00000 128 D49 0.04930 -0.02251 0.000001000.00000 129 D50 -0.00080 0.01961 0.000001000.00000 130 D51 0.01703 0.02449 0.000001000.00000 131 D52 0.03504 0.00200 0.000001000.00000 132 D53 -0.08550 0.02182 0.000001000.00000 133 D54 -0.07231 -0.05908 0.000001000.00000 134 D55 -0.06806 -0.04321 0.000001000.00000 135 D56 -0.07032 0.03502 0.000001000.00000 136 D57 -0.05713 -0.04589 0.000001000.00000 137 D58 -0.05288 -0.03002 0.000001000.00000 138 D59 -0.07093 0.04663 0.000001000.00000 139 D60 -0.05774 -0.03427 0.000001000.00000 140 D61 -0.05348 -0.01840 0.000001000.00000 141 D62 -0.01131 -0.05222 0.000001000.00000 142 D63 -0.01547 -0.01700 0.000001000.00000 143 D64 -0.01434 -0.04190 0.000001000.00000 144 D65 0.04955 0.00583 0.000001000.00000 145 D66 0.16700 -0.03444 0.000001000.00000 146 D67 0.05543 0.00939 0.000001000.00000 147 D68 -0.01973 0.00314 0.000001000.00000 148 D69 -0.24449 0.10435 0.000001000.00000 149 D70 -0.07831 0.00132 0.000001000.00000 150 D71 0.19601 -0.11422 0.000001000.00000 151 D72 0.17416 -0.15066 0.000001000.00000 152 D73 -0.02875 -0.01301 0.000001000.00000 153 D74 0.13743 -0.11604 0.000001000.00000 154 D75 0.03494 0.01196 0.000001000.00000 155 D76 0.01309 -0.02449 0.000001000.00000 156 D77 -0.18982 0.11316 0.000001000.00000 157 D78 -0.02365 0.01014 0.000001000.00000 158 D79 0.03810 -0.01017 0.000001000.00000 159 D80 0.04069 -0.00108 0.000001000.00000 160 D81 -0.15419 0.10305 0.000001000.00000 161 D82 -0.15160 0.11214 0.000001000.00000 162 D83 0.00679 -0.02419 0.000001000.00000 163 D84 0.00938 -0.01510 0.000001000.00000 164 D85 -0.01174 0.00529 0.000001000.00000 165 D86 -0.01278 0.00316 0.000001000.00000 166 D87 0.03994 0.04086 0.000001000.00000 167 D88 0.03890 0.03872 0.000001000.00000 168 D89 0.03151 0.00012 0.000001000.00000 169 D90 0.03047 -0.00201 0.000001000.00000 170 D91 0.18290 -0.10200 0.000001000.00000 171 D92 0.18186 -0.10414 0.000001000.00000 172 D93 0.01065 0.01205 0.000001000.00000 173 D94 0.01296 0.01927 0.000001000.00000 174 D95 -0.02500 -0.00663 0.000001000.00000 175 D96 -0.02566 -0.00837 0.000001000.00000 RFO step: Lambda0=1.083136372D-03 Lambda=-1.30359537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.02966748 RMS(Int)= 0.00255111 Iteration 2 RMS(Cart)= 0.00291160 RMS(Int)= 0.00034906 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00034902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07549 0.00037 0.00000 0.00043 0.00043 2.07592 R2 2.64620 0.00127 0.00000 -0.00488 -0.00485 2.64136 R3 2.63822 0.00085 0.00000 0.00923 0.00918 2.64740 R4 2.07846 0.00036 0.00000 0.00028 0.00028 2.07874 R5 2.62881 -0.00169 0.00000 0.01060 0.01068 2.63950 R6 2.07597 0.00132 0.00000 0.00152 0.00152 2.07749 R7 2.83081 0.00145 0.00000 -0.00213 -0.00236 2.82845 R8 4.03209 0.01255 0.00000 0.06308 0.06279 4.09488 R9 2.08043 -0.00005 0.00000 0.00098 0.00098 2.08141 R10 2.82928 -0.00037 0.00000 -0.00213 -0.00152 2.82776 R11 4.16716 0.01219 0.00000 -0.04611 -0.04595 4.12121 R12 2.12308 0.00098 0.00000 0.00343 0.00343 2.12651 R13 2.11381 0.00063 0.00000 0.00153 0.00153 2.11535 R14 2.86177 0.00041 0.00000 0.00157 0.00174 2.86351 R15 2.11393 0.00276 0.00000 0.00498 0.00535 2.11928 R16 2.11093 0.00089 0.00000 0.00316 0.00316 2.11409 R17 4.14561 0.01573 0.00000 0.23774 0.23738 4.38299 R18 2.06997 0.00065 0.00000 -0.00006 -0.00006 2.06991 R19 2.67075 -0.00171 0.00000 -0.00146 -0.00143 2.66933 R20 2.81576 0.00035 0.00000 -0.00323 -0.00319 2.81256 R21 2.06575 -0.00034 0.00000 0.00294 0.00294 2.06869 R22 2.80709 0.00249 0.00000 0.00144 0.00153 2.80862 R23 2.30506 -0.00088 0.00000 0.00097 0.00097 2.30602 R24 2.30494 0.00078 0.00000 -0.00041 -0.00041 2.30453 R25 2.66589 -0.00026 0.00000 -0.00632 -0.00651 2.65938 R26 2.66298 0.00201 0.00000 0.01625 0.01610 2.67908 A1 2.10808 -0.00046 0.00000 0.00116 0.00121 2.10929 A2 2.11507 0.00069 0.00000 0.00082 0.00087 2.11595 A3 2.04876 -0.00026 0.00000 -0.00293 -0.00304 2.04572 A4 2.09648 -0.00059 0.00000 0.00195 0.00193 2.09841 A5 2.08278 0.00009 0.00000 -0.00464 -0.00460 2.07818 A6 2.09212 0.00051 0.00000 0.00137 0.00132 2.09344 A7 2.11499 0.00084 0.00000 0.00708 0.00705 2.12204 A8 2.01240 -0.00058 0.00000 0.00016 -0.00008 2.01232 A9 1.58672 -0.00055 0.00000 -0.01321 -0.01297 1.57375 A10 2.04430 -0.00028 0.00000 -0.00092 -0.00074 2.04357 A11 1.72491 -0.00079 0.00000 -0.00601 -0.00608 1.71882 A12 1.84651 0.00150 0.00000 0.00720 0.00708 1.85359 A13 2.09263 -0.00027 0.00000 -0.00475 -0.00511 2.08752 A14 2.12478 0.00037 0.00000 -0.00104 -0.00209 2.12269 A15 1.58875 -0.00003 0.00000 0.00390 0.00367 1.59242 A16 2.02026 -0.00027 0.00000 0.00018 0.00137 2.02162 A17 1.86843 -0.00205 0.00000 -0.04909 -0.04929 1.81914 A18 1.54180 0.00270 0.00000 0.06289 0.06312 1.60492 A19 1.86272 -0.00005 0.00000 -0.00082 -0.00082 1.86190 A20 1.96111 0.00014 0.00000 -0.00079 -0.00077 1.96034 A21 1.90936 0.00008 0.00000 0.00886 0.00876 1.91812 A22 1.88354 -0.00036 0.00000 -0.00507 -0.00508 1.87846 A23 1.93022 -0.00046 0.00000 -0.00622 -0.00628 1.92394 A24 1.91630 0.00060 0.00000 0.00348 0.00356 1.91985 A25 1.94623 0.00040 0.00000 0.00515 0.00425 1.95048 A26 1.87525 -0.00003 0.00000 0.00599 0.00637 1.88162 A27 1.95667 -0.00035 0.00000 -0.00671 -0.00618 1.95049 A28 1.84638 -0.00022 0.00000 0.00790 0.00814 1.85452 A29 1.96136 0.00007 0.00000 -0.00760 -0.00763 1.95373 A30 1.87066 0.00013 0.00000 -0.00349 -0.00381 1.86685 A31 1.74465 0.00022 0.00000 -0.06251 -0.06198 1.68266 A32 1.44129 0.00250 0.00000 0.03459 0.03465 1.47594 A33 1.91115 -0.00021 0.00000 0.00335 0.00311 1.91425 A34 1.92345 -0.00214 0.00000 -0.04035 -0.04057 1.88288 A35 2.16998 0.00053 0.00000 0.00113 0.00086 2.17084 A36 2.09041 -0.00118 0.00000 -0.00539 -0.00507 2.08534 A37 1.86235 0.00041 0.00000 0.00360 0.00360 1.86595 A38 1.84414 -0.00114 0.00000 -0.00803 -0.00824 1.83590 A39 1.42108 0.00331 0.00000 0.08028 0.08100 1.50208 A40 1.90477 -0.00069 0.00000 -0.03679 -0.03732 1.86746 A41 1.47318 0.00069 0.00000 0.00076 0.00101 1.47419 A42 2.36566 -0.00001 0.00000 0.05431 0.05373 2.41939 A43 1.14259 0.00165 0.00000 -0.02264 -0.02225 1.12034 A44 2.20544 -0.00043 0.00000 -0.01407 -0.01540 2.19003 A45 1.87048 0.00073 0.00000 0.00081 0.00058 1.87106 A46 2.10587 -0.00121 0.00000 -0.00763 -0.00716 2.09871 A47 1.88374 0.00052 0.00000 0.00145 0.00131 1.88506 A48 2.34845 0.00077 0.00000 0.00209 0.00205 2.35050 A49 1.90273 0.00004 0.00000 0.00052 0.00060 1.90333 A50 2.03192 -0.00082 0.00000 -0.00264 -0.00268 2.02924 A51 2.35018 0.00166 0.00000 0.00362 0.00354 2.35372 A52 1.90284 -0.00170 0.00000 -0.00581 -0.00565 1.89719 A53 2.03014 0.00004 0.00000 0.00220 0.00212 2.03226 D1 0.10354 -0.00020 0.00000 -0.00555 -0.00552 0.09802 D2 -2.87337 -0.00033 0.00000 0.00346 0.00343 -2.86994 D3 3.08624 -0.00034 0.00000 -0.01213 -0.01201 3.07423 D4 0.10932 -0.00047 0.00000 -0.00312 -0.00306 0.10626 D5 -0.05328 0.00046 0.00000 0.02508 0.02513 -0.02815 D6 -2.69084 0.00061 0.00000 0.01223 0.01218 -2.67866 D7 1.70774 -0.00070 0.00000 0.01077 0.01076 1.71850 D8 -3.03530 0.00071 0.00000 0.03167 0.03162 -3.00368 D9 0.61033 0.00086 0.00000 0.01881 0.01867 0.62899 D10 -1.27428 -0.00045 0.00000 0.01735 0.01725 -1.25703 D11 3.06755 -0.00100 0.00000 -0.02750 -0.02748 3.04007 D12 -0.40720 -0.00167 0.00000 -0.04740 -0.04725 -0.45445 D13 1.14061 0.00149 0.00000 0.02896 0.02915 1.16976 D14 0.09022 -0.00103 0.00000 -0.01857 -0.01862 0.07160 D15 2.89865 -0.00170 0.00000 -0.03846 -0.03839 2.86026 D16 -1.83672 0.00147 0.00000 0.03789 0.03801 -1.79871 D17 1.07871 0.00001 0.00000 0.00748 0.00745 1.08616 D18 3.13996 -0.00038 0.00000 0.00035 0.00034 3.14030 D19 -1.01014 0.00054 0.00000 0.01053 0.01062 -0.99952 D20 -1.58006 -0.00019 0.00000 -0.00724 -0.00724 -1.58730 D21 0.48119 -0.00058 0.00000 -0.01436 -0.01435 0.46684 D22 2.61427 0.00034 0.00000 -0.00418 -0.00406 2.61021 D23 2.80215 -0.00005 0.00000 -0.00406 -0.00398 2.79817 D24 -1.41978 -0.00044 0.00000 -0.01119 -0.01109 -1.43088 D25 0.71330 0.00048 0.00000 -0.00101 -0.00080 0.71249 D26 -1.17197 -0.00133 0.00000 -0.01878 -0.01911 -1.19108 D27 0.98985 0.00006 0.00000 -0.00558 -0.00560 0.98425 D28 3.03331 -0.00083 0.00000 -0.02286 -0.02268 3.01064 D29 0.95328 -0.00067 0.00000 -0.01480 -0.01499 0.93829 D30 3.11510 0.00072 0.00000 -0.00160 -0.00148 3.11363 D31 -1.12462 -0.00016 0.00000 -0.01887 -0.01855 -1.14318 D32 3.07508 -0.00079 0.00000 -0.01582 -0.01590 3.05918 D33 -1.04628 0.00061 0.00000 -0.00262 -0.00239 -1.04867 D34 0.99718 -0.00028 0.00000 -0.01989 -0.01947 0.97771 D35 -0.03080 0.00267 0.00000 0.07491 0.07485 0.04405 D36 1.98496 0.00259 0.00000 0.09067 0.09079 2.07576 D37 -2.24734 0.00254 0.00000 0.08634 0.08659 -2.16076 D38 2.79059 0.00202 0.00000 0.05491 0.05464 2.84523 D39 -1.47684 0.00195 0.00000 0.07067 0.07058 -1.40626 D40 0.57404 0.00189 0.00000 0.06634 0.06638 0.64042 D41 -1.60477 0.00104 0.00000 0.03139 0.03159 -1.57318 D42 0.41099 0.00097 0.00000 0.04716 0.04753 0.45852 D43 2.46186 0.00091 0.00000 0.04282 0.04333 2.50519 D44 -1.08792 -0.00065 0.00000 -0.01843 -0.01866 -1.10659 D45 1.10212 -0.00033 0.00000 -0.01415 -0.01406 1.08806 D46 -3.09416 -0.00059 0.00000 0.00207 0.00148 -3.09268 D47 3.06942 0.00009 0.00000 -0.00443 -0.00493 3.06448 D48 -1.02372 0.00041 0.00000 -0.00016 -0.00034 -1.02406 D49 1.06318 0.00015 0.00000 0.01606 0.01521 1.07838 D50 1.03660 -0.00026 0.00000 -0.01936 -0.01913 1.01747 D51 -3.05654 0.00005 0.00000 -0.01508 -0.01453 -3.07107 D52 -0.96964 -0.00020 0.00000 0.00114 0.00101 -0.96863 D53 0.68187 -0.00181 0.00000 -0.05378 -0.05379 0.62808 D54 -1.35155 -0.00185 0.00000 -0.06815 -0.06845 -1.42000 D55 2.89586 -0.00191 0.00000 -0.06473 -0.06474 2.83112 D56 -1.36495 -0.00152 0.00000 -0.05446 -0.05435 -1.41930 D57 2.88481 -0.00156 0.00000 -0.06883 -0.06901 2.81581 D58 0.84905 -0.00162 0.00000 -0.06542 -0.06530 0.78374 D59 2.84157 -0.00117 0.00000 -0.04654 -0.04643 2.79514 D60 0.80815 -0.00121 0.00000 -0.06090 -0.06109 0.74706 D61 -1.22762 -0.00127 0.00000 -0.05749 -0.05739 -1.28500 D62 -0.41979 -0.00065 0.00000 -0.01368 -0.01207 -0.43186 D63 1.66113 -0.00033 0.00000 -0.00060 0.00044 1.66157 D64 -2.52587 -0.00029 0.00000 -0.00709 -0.00614 -2.53201 D65 -1.64616 0.00088 0.00000 0.01980 0.01935 -1.62681 D66 0.77386 0.00110 0.00000 0.05114 0.05234 0.82620 D67 2.68639 0.00089 0.00000 0.01277 0.01269 2.69908 D68 0.07372 -0.00027 0.00000 0.01246 0.01272 0.08645 D69 -1.51113 -0.00352 0.00000 -0.07990 -0.07956 -1.59069 D70 2.10341 -0.00127 0.00000 -0.03319 -0.03338 2.07002 D71 1.72054 0.00299 0.00000 0.05950 0.05983 1.78037 D72 2.66526 0.00013 0.00000 0.03826 0.03758 2.70284 D73 0.13568 -0.00027 0.00000 -0.03286 -0.03245 0.10323 D74 -2.53297 0.00199 0.00000 0.01385 0.01372 -2.51924 D75 -2.00782 0.00216 0.00000 0.05665 0.05720 -1.95062 D76 -1.06309 -0.00070 0.00000 0.03542 0.03494 -1.02815 D77 2.69051 -0.00109 0.00000 -0.03570 -0.03509 2.65542 D78 0.02187 0.00116 0.00000 0.01101 0.01109 0.03295 D79 1.02547 0.00100 0.00000 0.01542 0.01537 1.04084 D80 -2.13118 0.00041 0.00000 0.01344 0.01342 -2.11776 D81 -0.59735 -0.00031 0.00000 -0.00071 -0.00074 -0.59809 D82 2.52919 -0.00090 0.00000 -0.00269 -0.00269 2.52650 D83 3.09901 -0.00018 0.00000 -0.00045 -0.00044 3.09857 D84 -0.05764 -0.00077 0.00000 -0.00243 -0.00239 -0.06003 D85 -1.12197 -0.00229 0.00000 -0.04549 -0.04561 -1.16758 D86 2.00991 -0.00253 0.00000 -0.04355 -0.04355 1.96636 D87 -1.79631 0.00014 0.00000 -0.02791 -0.02763 -1.82394 D88 1.33556 -0.00010 0.00000 -0.02596 -0.02556 1.31000 D89 -3.11115 -0.00099 0.00000 -0.01842 -0.01860 -3.12974 D90 0.02073 -0.00124 0.00000 -0.01648 -0.01653 0.00419 D91 0.47097 0.00090 0.00000 0.02736 0.02753 0.49850 D92 -2.68034 0.00065 0.00000 0.02930 0.02959 -2.65075 D93 0.07068 0.00001 0.00000 -0.00795 -0.00806 0.06262 D94 -3.08288 -0.00044 0.00000 -0.00949 -0.00957 -3.09246 D95 -0.05695 0.00076 0.00000 0.01493 0.01504 -0.04191 D96 3.07693 0.00057 0.00000 0.01649 0.01669 3.09362 Item Value Threshold Converged? Maximum Force 0.015733 0.000450 NO RMS Force 0.002113 0.000300 NO Maximum Displacement 0.162973 0.001800 NO RMS Displacement 0.030759 0.001200 NO Predicted change in Energy=-6.747371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217894 -0.829438 0.176009 2 1 0 -1.833398 -1.295814 -0.605285 3 6 0 -0.807797 0.502249 0.065895 4 1 0 -1.173895 1.127874 -0.761518 5 6 0 -0.649292 -1.591878 1.204610 6 1 0 -0.820157 -2.675244 1.280243 7 6 0 0.224058 0.964639 0.885905 8 1 0 0.619589 1.982367 0.741176 9 6 0 -0.388184 -0.852437 2.479490 10 1 0 -1.387612 -0.502894 2.860626 11 1 0 0.064239 -1.507889 3.266088 12 6 0 0.514874 0.334531 2.211637 13 1 0 1.560998 -0.068203 2.177882 14 1 0 0.479738 1.082465 3.042847 15 6 0 1.235371 -1.639394 0.136285 16 1 0 0.694096 -2.266567 -0.580277 17 6 0 1.667244 -0.320176 -0.125319 18 1 0 1.436275 0.257101 -1.026309 19 8 0 2.361798 -3.339900 1.584592 20 8 0 3.761239 0.781880 0.683205 21 8 0 3.305891 -1.347236 1.227463 22 6 0 2.251808 -2.258479 1.030019 23 6 0 2.970070 -0.138791 0.566567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098532 0.000000 3 C 1.397746 2.176091 0.000000 4 H 2.170706 2.516669 1.100022 0.000000 5 C 1.400943 2.182997 2.388967 3.396752 0.000000 6 H 2.187356 2.546507 3.401655 4.331008 1.099362 7 C 2.408711 3.400944 1.396763 2.166777 2.720311 8 H 3.406171 4.310055 2.164298 2.490950 3.821003 9 C 2.448462 3.435267 2.799409 3.878545 1.496753 10 H 2.709724 3.583293 3.026057 3.978067 2.115039 11 H 3.413612 4.316657 3.878445 4.970094 2.183088 12 C 2.915663 4.013410 2.526222 3.510126 2.465855 13 H 3.508449 4.557957 3.224453 4.189310 2.855561 14 H 3.841365 4.931093 3.294942 4.148465 3.435977 15 C 2.583817 3.175738 2.960765 3.777352 2.166917 16 H 2.508588 2.707621 3.215520 3.878720 2.333607 17 C 2.945194 3.665615 2.615105 3.251718 2.958425 18 H 3.109783 3.644114 2.507762 2.764298 3.570058 19 O 4.593551 5.154950 5.207196 6.161685 3.502375 20 O 5.257885 6.105488 4.619021 5.153880 5.035810 21 O 4.673146 5.456546 4.657495 5.490965 3.962808 22 C 3.848417 4.504425 4.232297 5.139303 2.981815 23 C 4.262461 5.077917 3.864439 4.532185 3.952005 6 7 8 9 10 6 H 0.000000 7 C 3.807182 0.000000 8 H 4.904774 1.101436 0.000000 9 C 2.224280 2.493214 3.474688 0.000000 10 H 2.745673 2.941200 3.833726 1.125301 0.000000 11 H 2.467479 3.435725 4.343441 1.119393 1.811707 12 C 3.421776 1.496387 2.211014 1.515306 2.177596 13 H 3.643120 2.126823 2.674923 2.122570 3.057679 14 H 4.349354 2.175236 2.475292 2.194198 2.456332 15 C 2.570373 2.892347 3.723202 2.957336 3.948886 16 H 2.433417 3.579290 4.450307 3.540236 4.391340 17 C 3.702582 2.180851 2.673967 3.360523 4.275675 18 H 4.360082 2.372055 2.601446 4.104918 4.864175 19 O 3.264848 4.856661 5.663318 3.814540 4.871852 20 O 5.770386 3.547695 3.363703 4.807842 5.736068 21 O 4.334820 3.867702 4.305688 3.931741 5.040744 22 C 3.110189 3.810646 4.553278 3.323774 4.436054 23 C 4.616140 2.976595 3.170893 3.930195 4.938084 11 12 13 14 15 11 H 0.000000 12 C 2.170127 0.000000 13 H 2.344606 1.121476 0.000000 14 H 2.632946 1.118727 1.800367 0.000000 15 C 3.344325 2.953401 2.596689 4.053097 0.000000 16 H 3.970748 3.820028 3.632047 4.938521 1.095347 17 C 3.934708 2.686626 2.319378 3.662628 1.412546 18 H 4.839664 3.367383 3.223077 4.260777 2.233536 19 O 3.385627 4.160019 3.420128 5.022546 2.501630 20 O 5.057879 3.615952 2.792447 4.052963 3.541426 21 O 3.832768 3.403926 2.363022 4.145624 2.358618 22 C 3.216963 3.337193 2.567512 4.284112 1.488345 23 C 4.195914 2.993038 2.141683 3.718223 2.333695 16 17 18 19 20 16 H 0.000000 17 C 2.223160 0.000000 18 H 2.668084 1.094705 0.000000 19 O 2.935972 3.539058 4.540024 0.000000 20 O 4.505195 2.500611 2.933136 4.445223 0.000000 21 O 3.306745 2.360092 3.338989 2.233733 2.244258 22 C 2.240443 2.330995 3.349884 1.220296 3.412103 23 C 3.320051 1.486258 2.246445 3.413718 1.219503 21 22 23 21 O 0.000000 22 C 1.407281 0.000000 23 C 1.417708 2.285555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318996 -0.420102 -0.873180 2 1 0 -2.826088 -0.820015 -1.761831 3 6 0 -2.212943 0.958421 -0.667943 4 1 0 -2.717298 1.660113 -1.348606 5 6 0 -1.584667 -1.253278 -0.019236 6 1 0 -1.512339 -2.336323 -0.193529 7 6 0 -1.298379 1.436036 0.273547 8 1 0 -1.137937 2.521034 0.374549 9 6 0 -1.477493 -0.782279 1.397430 10 1 0 -2.524755 -0.752955 1.808140 11 1 0 -0.882854 -1.484373 2.035010 12 6 0 -0.860614 0.601249 1.435728 13 1 0 0.247975 0.453084 1.353348 14 1 0 -1.049503 1.116296 2.410713 15 6 0 0.251659 -0.648729 -0.997990 16 1 0 -0.146921 -1.199890 -1.856560 17 6 0 0.379914 0.756878 -0.942260 18 1 0 0.017134 1.458550 -1.700171 19 8 0 1.741246 -2.346725 0.077225 20 8 0 2.189842 2.074801 0.171423 21 8 0 2.220019 -0.168928 0.209663 22 6 0 1.389747 -1.218244 -0.226253 23 6 0 1.619059 1.055262 -0.177768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409472 0.8262217 0.6408046 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5014719456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.007278 0.001697 0.012178 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.357131295303E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.002669123 -0.002468743 0.002366348 2 1 -0.000528622 0.000360965 0.000186925 3 6 0.001504280 0.003835267 0.002691133 4 1 -0.000383022 0.000015297 0.000152730 5 6 -0.008256959 0.003888268 0.000966882 6 1 0.000967579 -0.000423891 -0.000766992 7 6 -0.005206052 -0.000765021 0.003708081 8 1 0.003124757 -0.001641310 -0.001769207 9 6 0.002523523 -0.001557222 -0.001469705 10 1 0.000581123 -0.000002137 0.002041330 11 1 0.000363533 -0.001178087 -0.000990297 12 6 -0.001919118 -0.000508783 -0.001418876 13 1 0.002533320 0.004646976 0.012677582 14 1 -0.004144154 0.000855293 -0.000684514 15 6 0.001649023 -0.001244389 -0.006267670 16 1 0.001595150 -0.001534943 0.000094339 17 6 -0.001324108 -0.002235571 -0.012676624 18 1 0.003029939 -0.001085793 -0.000426973 19 8 0.000254012 0.000222159 -0.000313283 20 8 0.000779184 -0.001932552 -0.000383992 21 8 0.000161654 0.005902014 -0.000412443 22 6 -0.001453835 -0.000569908 0.001140033 23 6 0.001479669 -0.002577889 0.001555193 ------------------------------------------------------------------- Cartesian Forces: Max 0.012677582 RMS 0.003182387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009394880 RMS 0.001260457 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10915 0.00450 0.00569 0.00804 0.00916 Eigenvalues --- 0.00995 0.01135 0.01430 0.01576 0.01671 Eigenvalues --- 0.02230 0.02354 0.02402 0.02850 0.03027 Eigenvalues --- 0.03289 0.03440 0.03554 0.03911 0.04255 Eigenvalues --- 0.04471 0.04695 0.04909 0.05234 0.05404 Eigenvalues --- 0.06613 0.06751 0.07124 0.08502 0.08797 Eigenvalues --- 0.09373 0.09905 0.10104 0.10657 0.11557 Eigenvalues --- 0.13293 0.14409 0.15040 0.15225 0.18303 Eigenvalues --- 0.21594 0.23737 0.27692 0.28827 0.32762 Eigenvalues --- 0.33093 0.35035 0.36371 0.37581 0.39015 Eigenvalues --- 0.39635 0.40038 0.40147 0.40683 0.41256 Eigenvalues --- 0.42354 0.42621 0.44260 0.45272 0.50712 Eigenvalues --- 0.61342 0.93945 0.953141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51413 0.50590 0.17371 -0.17042 -0.15930 R19 D9 D72 D19 A42 1 -0.14995 -0.14540 -0.14486 0.12217 -0.12158 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00304 -0.00045 0.00632 -0.10915 2 R2 -0.06180 0.17371 -0.00590 0.00450 3 R3 0.04973 -0.15930 -0.00459 0.00569 4 R4 0.00320 0.00045 -0.00118 0.00804 5 R5 0.03911 -0.17042 -0.00308 0.00916 6 R6 0.00313 -0.00340 -0.00136 0.00995 7 R7 -0.01046 -0.01886 0.00151 0.01135 8 R8 -0.13377 0.51413 0.00481 0.01430 9 R9 0.00335 0.00174 0.00025 0.01576 10 R10 0.00459 -0.03288 0.00413 0.01671 11 R11 -0.15305 0.50590 -0.00083 0.02230 12 R12 0.00589 0.00511 -0.00272 0.02354 13 R13 0.00526 0.00078 0.00085 0.02402 14 R14 0.00246 0.02401 0.00160 0.02850 15 R15 0.00197 0.02591 0.00089 0.03027 16 R16 0.00519 0.00310 -0.00347 0.03289 17 R17 0.33195 0.04372 -0.00114 0.03440 18 R18 0.00270 -0.01757 0.00041 0.03554 19 R19 0.05560 -0.14995 -0.00147 0.03911 20 R20 -0.00285 0.02563 0.00070 0.04255 21 R21 0.00263 -0.02121 0.00170 0.04471 22 R22 -0.00448 0.02417 -0.00126 0.04695 23 R23 -0.00406 -0.00116 -0.00077 0.04909 24 R24 -0.00415 0.00028 -0.00304 0.05234 25 R25 -0.01027 0.00409 -0.00080 0.05404 26 R26 -0.00563 0.00760 0.00032 0.06613 27 A1 0.00589 -0.04173 -0.00004 0.06751 28 A2 0.00477 0.02713 0.00068 0.07124 29 A3 -0.01197 0.01918 -0.00250 0.08502 30 A4 0.00806 -0.03914 0.00245 0.08797 31 A5 -0.01801 0.01224 0.00399 0.09373 32 A6 0.00884 0.02892 -0.00022 0.09905 33 A7 -0.01180 0.01786 -0.00016 0.10104 34 A8 -0.04381 0.03623 0.00019 0.10657 35 A9 0.05877 -0.02406 0.00349 0.11557 36 A10 -0.01270 0.01552 0.00096 0.13293 37 A11 0.00573 -0.02946 -0.00021 0.14409 38 A12 0.07861 -0.09101 -0.00127 0.15040 39 A13 -0.01261 0.00964 0.00078 0.15225 40 A14 -0.01480 0.02192 -0.00380 0.18303 41 A15 0.04759 -0.00691 0.00130 0.21594 42 A16 -0.01523 0.00799 -0.00052 0.23737 43 A17 -0.03547 -0.01117 -0.00186 0.27692 44 A18 0.11163 -0.09734 -0.00093 0.28827 45 A19 -0.01012 -0.00885 -0.00223 0.32762 46 A20 0.01652 -0.00658 -0.00037 0.33093 47 A21 -0.01106 0.03179 0.00142 0.35035 48 A22 -0.00299 -0.00146 0.00102 0.36371 49 A23 0.00526 -0.03489 -0.00124 0.37581 50 A24 0.00231 0.01713 -0.00013 0.39015 51 A25 0.00045 0.00167 0.00033 0.39635 52 A26 -0.00990 0.06090 0.00062 0.40038 53 A27 0.01014 -0.03640 -0.00003 0.40147 54 A28 0.00118 0.01049 -0.00036 0.40683 55 A29 0.00040 -0.02372 -0.00036 0.41256 56 A30 -0.00348 -0.00676 -0.00007 0.42354 57 A31 -0.09429 0.06856 0.00023 0.42621 58 A32 0.17569 -0.09302 -0.00073 0.44260 59 A33 -0.00163 -0.01686 0.00013 0.45272 60 A34 -0.03525 -0.01324 -0.00259 0.50712 61 A35 -0.05221 0.03864 0.00016 0.61342 62 A36 -0.02548 0.01531 0.00040 0.93945 63 A37 -0.01220 0.02172 -0.00088 0.95314 64 A38 -0.01371 0.00021 0.000001000.00000 65 A39 0.18887 -0.08041 0.000001000.00000 66 A40 -0.03917 -0.01131 0.000001000.00000 67 A41 0.02539 0.03265 0.000001000.00000 68 A42 0.12827 -0.12158 0.000001000.00000 69 A43 -0.04349 0.01859 0.000001000.00000 70 A44 -0.03406 0.02681 0.000001000.00000 71 A45 -0.00740 0.01911 0.000001000.00000 72 A46 -0.03878 0.00430 0.000001000.00000 73 A47 0.00774 -0.02197 0.000001000.00000 74 A48 0.00559 0.00272 0.000001000.00000 75 A49 0.00749 -0.01074 0.000001000.00000 76 A50 -0.01304 0.00813 0.000001000.00000 77 A51 0.00719 -0.00170 0.000001000.00000 78 A52 0.00377 -0.00909 0.000001000.00000 79 A53 -0.01096 0.01078 0.000001000.00000 80 D1 -0.06614 0.01834 0.000001000.00000 81 D2 -0.05977 0.00212 0.000001000.00000 82 D3 -0.07451 0.05189 0.000001000.00000 83 D4 -0.06813 0.03567 0.000001000.00000 84 D5 0.01085 0.03708 0.000001000.00000 85 D6 0.16322 -0.11865 0.000001000.00000 86 D7 0.05302 -0.01069 0.000001000.00000 87 D8 0.01915 0.01033 0.000001000.00000 88 D9 0.17152 -0.14540 0.000001000.00000 89 D10 0.06132 -0.03744 0.000001000.00000 90 D11 0.01374 -0.02403 0.000001000.00000 91 D12 -0.13081 0.10876 0.000001000.00000 92 D13 0.02902 -0.00874 0.000001000.00000 93 D14 0.02016 -0.03329 0.000001000.00000 94 D15 -0.12438 0.09949 0.000001000.00000 95 D16 0.03544 -0.01801 0.000001000.00000 96 D17 -0.09206 0.09269 0.000001000.00000 97 D18 -0.09283 0.08178 0.000001000.00000 98 D19 -0.08636 0.12217 0.000001000.00000 99 D20 0.05239 -0.05609 0.000001000.00000 100 D21 0.05162 -0.06699 0.000001000.00000 101 D22 0.05809 -0.02660 0.000001000.00000 102 D23 0.00129 0.03056 0.000001000.00000 103 D24 0.00052 0.01965 0.000001000.00000 104 D25 0.00699 0.06005 0.000001000.00000 105 D26 0.00353 -0.02418 0.000001000.00000 106 D27 0.01227 -0.01937 0.000001000.00000 107 D28 -0.02272 -0.00992 0.000001000.00000 108 D29 0.00254 -0.01316 0.000001000.00000 109 D30 0.01128 -0.00835 0.000001000.00000 110 D31 -0.02371 0.00110 0.000001000.00000 111 D32 0.01881 -0.04097 0.000001000.00000 112 D33 0.02755 -0.03616 0.000001000.00000 113 D34 -0.00744 -0.02670 0.000001000.00000 114 D35 0.20116 -0.11716 0.000001000.00000 115 D36 0.19685 -0.06666 0.000001000.00000 116 D37 0.19228 -0.05811 0.000001000.00000 117 D38 0.06224 0.01110 0.000001000.00000 118 D39 0.05793 0.06159 0.000001000.00000 119 D40 0.05336 0.07015 0.000001000.00000 120 D41 0.07715 -0.05026 0.000001000.00000 121 D42 0.07283 0.00024 0.000001000.00000 122 D43 0.06827 0.00879 0.000001000.00000 123 D44 0.01082 0.00138 0.000001000.00000 124 D45 0.02764 0.00642 0.000001000.00000 125 D46 0.04232 -0.01545 0.000001000.00000 126 D47 0.01563 -0.00459 0.000001000.00000 127 D48 0.03244 0.00045 0.000001000.00000 128 D49 0.04712 -0.02142 0.000001000.00000 129 D50 0.00374 0.01843 0.000001000.00000 130 D51 0.02055 0.02348 0.000001000.00000 131 D52 0.03523 0.00160 0.000001000.00000 132 D53 -0.08923 0.01634 0.000001000.00000 133 D54 -0.07827 -0.06405 0.000001000.00000 134 D55 -0.07501 -0.04971 0.000001000.00000 135 D56 -0.07335 0.02888 0.000001000.00000 136 D57 -0.06240 -0.05152 0.000001000.00000 137 D58 -0.05914 -0.03717 0.000001000.00000 138 D59 -0.07433 0.04154 0.000001000.00000 139 D60 -0.06338 -0.03885 0.000001000.00000 140 D61 -0.06011 -0.02451 0.000001000.00000 141 D62 -0.00934 -0.05728 0.000001000.00000 142 D63 -0.01335 -0.01791 0.000001000.00000 143 D64 -0.01405 -0.04352 0.000001000.00000 144 D65 0.05362 0.00802 0.000001000.00000 145 D66 0.18700 -0.03446 0.000001000.00000 146 D67 0.06328 0.00996 0.000001000.00000 147 D68 -0.02288 0.00292 0.000001000.00000 148 D69 -0.24189 0.09606 0.000001000.00000 149 D70 -0.07671 -0.00154 0.000001000.00000 150 D71 0.17947 -0.11232 0.000001000.00000 151 D72 0.16034 -0.14486 0.000001000.00000 152 D73 -0.03954 -0.01918 0.000001000.00000 153 D74 0.12565 -0.11678 0.000001000.00000 154 D75 0.02641 0.01533 0.000001000.00000 155 D76 0.00727 -0.01721 0.000001000.00000 156 D77 -0.19260 0.10847 0.000001000.00000 157 D78 -0.02742 0.01087 0.000001000.00000 158 D79 0.02953 -0.00917 0.000001000.00000 159 D80 0.03338 -0.00031 0.000001000.00000 160 D81 -0.15211 0.10511 0.000001000.00000 161 D82 -0.14826 0.11398 0.000001000.00000 162 D83 0.00305 -0.02428 0.000001000.00000 163 D84 0.00690 -0.01542 0.000001000.00000 164 D85 0.00225 0.00265 0.000001000.00000 165 D86 0.00176 0.00067 0.000001000.00000 166 D87 0.05448 0.03523 0.000001000.00000 167 D88 0.05400 0.03326 0.000001000.00000 168 D89 0.03937 -0.00114 0.000001000.00000 169 D90 0.03888 -0.00312 0.000001000.00000 170 D91 0.19321 -0.10029 0.000001000.00000 171 D92 0.19272 -0.10227 0.000001000.00000 172 D93 0.01829 0.01163 0.000001000.00000 173 D94 0.02150 0.01864 0.000001000.00000 174 D95 -0.03470 -0.00613 0.000001000.00000 175 D96 -0.03501 -0.00773 0.000001000.00000 RFO step: Lambda0=3.648684134D-04 Lambda=-8.32703886D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.03397666 RMS(Int)= 0.00296108 Iteration 2 RMS(Cart)= 0.00326381 RMS(Int)= 0.00046342 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00046336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07592 0.00001 0.00000 0.00007 0.00007 2.07599 R2 2.64136 0.00146 0.00000 -0.00274 -0.00273 2.63863 R3 2.64740 -0.00321 0.00000 -0.00194 -0.00200 2.64540 R4 2.07874 0.00002 0.00000 -0.00031 -0.00031 2.07843 R5 2.63950 -0.00311 0.00000 0.00241 0.00248 2.64198 R6 2.07749 0.00021 0.00000 0.00212 0.00212 2.07961 R7 2.82845 0.00008 0.00000 -0.00186 -0.00195 2.82650 R8 4.09488 0.00460 0.00000 0.02113 0.02063 4.11551 R9 2.08141 -0.00016 0.00000 0.00075 0.00075 2.08216 R10 2.82776 -0.00096 0.00000 -0.00141 -0.00088 2.82689 R11 4.12121 0.00537 0.00000 -0.05257 -0.05220 4.06901 R12 2.12651 0.00017 0.00000 0.00144 0.00144 2.12795 R13 2.11535 0.00014 0.00000 0.00087 0.00087 2.11622 R14 2.86351 -0.00021 0.00000 0.00246 0.00282 2.86633 R15 2.11928 0.00122 0.00000 0.00383 0.00454 2.12382 R16 2.11409 0.00019 0.00000 0.00228 0.00228 2.11637 R17 4.38299 0.00939 0.00000 0.24391 0.24338 4.62637 R18 2.06991 0.00003 0.00000 -0.00010 -0.00010 2.06981 R19 2.66933 -0.00018 0.00000 0.00310 0.00307 2.67239 R20 2.81256 0.00020 0.00000 -0.00117 -0.00107 2.81149 R21 2.06869 -0.00086 0.00000 -0.00031 -0.00031 2.06838 R22 2.80862 0.00121 0.00000 0.00504 0.00510 2.81372 R23 2.30602 -0.00032 0.00000 -0.00192 -0.00192 2.30411 R24 2.30453 -0.00099 0.00000 0.00221 0.00221 2.30674 R25 2.65938 0.00201 0.00000 0.02443 0.02422 2.68359 R26 2.67908 -0.00426 0.00000 -0.04490 -0.04514 2.63395 A1 2.10929 -0.00036 0.00000 -0.00109 -0.00095 2.10834 A2 2.11595 0.00019 0.00000 0.00121 0.00132 2.11726 A3 2.04572 0.00020 0.00000 0.00044 0.00019 2.04591 A4 2.09841 -0.00032 0.00000 0.00173 0.00177 2.10017 A5 2.07818 0.00016 0.00000 -0.00592 -0.00597 2.07222 A6 2.09344 0.00017 0.00000 0.00302 0.00304 2.09648 A7 2.12204 0.00059 0.00000 0.00328 0.00328 2.12532 A8 2.01232 -0.00037 0.00000 0.00329 0.00298 2.01530 A9 1.57375 -0.00029 0.00000 -0.00342 -0.00306 1.57069 A10 2.04357 -0.00006 0.00000 -0.00214 -0.00184 2.04173 A11 1.71882 -0.00073 0.00000 -0.00811 -0.00832 1.71050 A12 1.85359 0.00078 0.00000 0.00314 0.00290 1.85649 A13 2.08752 0.00023 0.00000 0.00187 0.00161 2.08913 A14 2.12269 -0.00010 0.00000 -0.00305 -0.00412 2.11857 A15 1.59242 -0.00033 0.00000 0.00398 0.00384 1.59626 A16 2.02162 -0.00018 0.00000 -0.00513 -0.00404 2.01758 A17 1.81914 -0.00120 0.00000 -0.04556 -0.04525 1.77388 A18 1.60492 0.00167 0.00000 0.05960 0.05950 1.66442 A19 1.86190 -0.00016 0.00000 0.00187 0.00195 1.86385 A20 1.96034 -0.00004 0.00000 -0.00662 -0.00658 1.95376 A21 1.91812 0.00038 0.00000 0.01200 0.01176 1.92989 A22 1.87846 -0.00015 0.00000 -0.00373 -0.00377 1.87469 A23 1.92394 -0.00043 0.00000 -0.00792 -0.00810 1.91584 A24 1.91985 0.00035 0.00000 0.00371 0.00400 1.92386 A25 1.95048 0.00000 0.00000 0.00670 0.00486 1.95534 A26 1.88162 0.00047 0.00000 0.00839 0.00857 1.89019 A27 1.95049 -0.00042 0.00000 -0.01314 -0.01209 1.93840 A28 1.85452 -0.00015 0.00000 0.00822 0.00935 1.86387 A29 1.95373 0.00011 0.00000 -0.01004 -0.01007 1.94366 A30 1.86685 0.00003 0.00000 0.00166 0.00100 1.86785 A31 1.68266 -0.00080 0.00000 -0.07242 -0.07191 1.61075 A32 1.47594 0.00090 0.00000 0.02883 0.02899 1.50493 A33 1.91425 -0.00016 0.00000 -0.00189 -0.00221 1.91204 A34 1.88288 -0.00067 0.00000 -0.03843 -0.03892 1.84397 A35 2.17084 0.00059 0.00000 0.01073 0.01069 2.18153 A36 2.08534 0.00004 0.00000 -0.00077 -0.00059 2.08475 A37 1.86595 -0.00064 0.00000 -0.00424 -0.00443 1.86151 A38 1.83590 -0.00074 0.00000 -0.00147 -0.00149 1.83441 A39 1.50208 0.00179 0.00000 0.06665 0.06733 1.56941 A40 1.86746 -0.00033 0.00000 -0.03403 -0.03484 1.83262 A41 1.47419 0.00038 0.00000 0.01823 0.01816 1.49236 A42 2.41939 -0.00007 0.00000 0.03203 0.03107 2.45046 A43 1.12034 0.00065 0.00000 -0.02835 -0.02763 1.09271 A44 2.19003 -0.00014 0.00000 -0.01159 -0.01272 2.17732 A45 1.87106 0.00014 0.00000 -0.00374 -0.00384 1.86722 A46 2.09871 -0.00048 0.00000 -0.00448 -0.00410 2.09461 A47 1.88506 0.00048 0.00000 0.00032 0.00009 1.88514 A48 2.35050 0.00038 0.00000 0.00720 0.00712 2.35763 A49 1.90333 -0.00038 0.00000 -0.00407 -0.00392 1.89941 A50 2.02924 0.00000 0.00000 -0.00308 -0.00316 2.02609 A51 2.35372 0.00137 0.00000 -0.00200 -0.00205 2.35166 A52 1.89719 0.00040 0.00000 0.01187 0.01196 1.90915 A53 2.03226 -0.00177 0.00000 -0.00983 -0.00989 2.02237 D1 0.09802 -0.00025 0.00000 -0.01662 -0.01662 0.08141 D2 -2.86994 -0.00032 0.00000 -0.00928 -0.00947 -2.87942 D3 3.07423 -0.00005 0.00000 -0.01280 -0.01268 3.06154 D4 0.10626 -0.00012 0.00000 -0.00546 -0.00554 0.10072 D5 -0.02815 0.00061 0.00000 0.02934 0.02934 0.00119 D6 -2.67866 0.00030 0.00000 0.02033 0.02015 -2.65851 D7 1.71850 -0.00037 0.00000 0.01800 0.01797 1.73646 D8 -3.00368 0.00046 0.00000 0.02573 0.02561 -2.97807 D9 0.62899 0.00015 0.00000 0.01672 0.01642 0.64541 D10 -1.25703 -0.00051 0.00000 0.01440 0.01424 -1.24280 D11 3.04007 -0.00076 0.00000 -0.03192 -0.03163 3.00845 D12 -0.45445 -0.00096 0.00000 -0.05387 -0.05348 -0.50793 D13 1.16976 0.00080 0.00000 0.01849 0.01852 1.18828 D14 0.07160 -0.00078 0.00000 -0.02447 -0.02437 0.04723 D15 2.86026 -0.00098 0.00000 -0.04642 -0.04622 2.81404 D16 -1.79871 0.00077 0.00000 0.02594 0.02577 -1.77294 D17 1.08616 0.00025 0.00000 0.02575 0.02578 1.11194 D18 3.14030 -0.00005 0.00000 0.01872 0.01879 -3.12410 D19 -0.99952 0.00064 0.00000 0.02755 0.02785 -0.97167 D20 -1.58730 -0.00024 0.00000 0.01566 0.01562 -1.57167 D21 0.46684 -0.00054 0.00000 0.00863 0.00863 0.47547 D22 2.61021 0.00016 0.00000 0.01746 0.01768 2.62790 D23 2.79817 0.00018 0.00000 0.02459 0.02481 2.82298 D24 -1.43088 -0.00012 0.00000 0.01756 0.01782 -1.41306 D25 0.71249 0.00058 0.00000 0.02639 0.02687 0.73937 D26 -1.19108 -0.00108 0.00000 -0.02878 -0.02901 -1.22009 D27 0.98425 -0.00014 0.00000 -0.00690 -0.00688 0.97738 D28 3.01064 -0.00136 0.00000 -0.03433 -0.03409 2.97655 D29 0.93829 -0.00061 0.00000 -0.02684 -0.02698 0.91131 D30 3.11363 0.00033 0.00000 -0.00497 -0.00484 3.10878 D31 -1.14318 -0.00089 0.00000 -0.03240 -0.03205 -1.17523 D32 3.05918 -0.00072 0.00000 -0.03159 -0.03157 3.02760 D33 -1.04867 0.00023 0.00000 -0.00972 -0.00944 -1.05811 D34 0.97771 -0.00099 0.00000 -0.03714 -0.03665 0.94106 D35 0.04405 0.00162 0.00000 0.09463 0.09446 0.13852 D36 2.07576 0.00172 0.00000 0.11339 0.11391 2.18967 D37 -2.16076 0.00180 0.00000 0.11312 0.11347 -2.04728 D38 2.84523 0.00150 0.00000 0.07477 0.07454 2.91977 D39 -1.40626 0.00160 0.00000 0.09353 0.09399 -1.31227 D40 0.64042 0.00168 0.00000 0.09326 0.09355 0.73397 D41 -1.57318 0.00098 0.00000 0.05330 0.05355 -1.51963 D42 0.45852 0.00108 0.00000 0.07206 0.07300 0.53152 D43 2.50519 0.00116 0.00000 0.07179 0.07257 2.57776 D44 -1.10659 -0.00014 0.00000 -0.01393 -0.01424 -1.12082 D45 1.08806 0.00015 0.00000 -0.00718 -0.00698 1.08107 D46 -3.09268 0.00017 0.00000 0.00565 0.00525 -3.08743 D47 3.06448 -0.00007 0.00000 -0.00902 -0.00954 3.05495 D48 -1.02406 0.00022 0.00000 -0.00228 -0.00228 -1.02634 D49 1.07838 0.00025 0.00000 0.01056 0.00996 1.08834 D50 1.01747 -0.00018 0.00000 -0.01400 -0.01403 1.00344 D51 -3.07107 0.00011 0.00000 -0.00726 -0.00678 -3.07785 D52 -0.96863 0.00014 0.00000 0.00558 0.00546 -0.96317 D53 0.62808 -0.00128 0.00000 -0.07740 -0.07751 0.55056 D54 -1.42000 -0.00175 0.00000 -0.09599 -0.09626 -1.51626 D55 2.83112 -0.00175 0.00000 -0.09760 -0.09766 2.73346 D56 -1.41930 -0.00106 0.00000 -0.08218 -0.08208 -1.50138 D57 2.81581 -0.00153 0.00000 -0.10077 -0.10082 2.71498 D58 0.78374 -0.00154 0.00000 -0.10237 -0.10222 0.68152 D59 2.79514 -0.00083 0.00000 -0.07501 -0.07493 2.72021 D60 0.74706 -0.00130 0.00000 -0.09360 -0.09368 0.65338 D61 -1.28500 -0.00130 0.00000 -0.09520 -0.09508 -1.38008 D62 -0.43186 -0.00055 0.00000 -0.03107 -0.02841 -0.46027 D63 1.66157 -0.00039 0.00000 -0.01442 -0.01293 1.64864 D64 -2.53201 -0.00032 0.00000 -0.02100 -0.01930 -2.55131 D65 -1.62681 0.00076 0.00000 0.03890 0.03804 -1.58877 D66 0.82620 0.00106 0.00000 0.08603 0.08648 0.91267 D67 2.69908 0.00101 0.00000 0.04489 0.04474 2.74382 D68 0.08645 0.00007 0.00000 0.01028 0.01049 0.09694 D69 -1.59069 -0.00162 0.00000 -0.06966 -0.06974 -1.66043 D70 2.07002 -0.00058 0.00000 -0.03055 -0.03105 2.03897 D71 1.78037 0.00138 0.00000 0.05088 0.05145 1.83181 D72 2.70284 -0.00009 0.00000 0.03229 0.03139 2.73423 D73 0.10323 -0.00031 0.00000 -0.02906 -0.02878 0.07445 D74 -2.51924 0.00073 0.00000 0.01006 0.00990 -2.50934 D75 -1.95062 0.00129 0.00000 0.05907 0.05969 -1.89093 D76 -1.02815 -0.00017 0.00000 0.04047 0.03963 -0.98852 D77 2.65542 -0.00040 0.00000 -0.02088 -0.02054 2.63488 D78 0.03295 0.00065 0.00000 0.01824 0.01814 0.05109 D79 1.04084 0.00064 0.00000 0.01349 0.01330 1.05414 D80 -2.11776 0.00056 0.00000 0.01761 0.01732 -2.10043 D81 -0.59809 -0.00006 0.00000 0.00167 0.00166 -0.59642 D82 2.52650 -0.00015 0.00000 0.00580 0.00568 2.53218 D83 3.09857 -0.00022 0.00000 -0.01074 -0.01067 3.08789 D84 -0.06003 -0.00031 0.00000 -0.00661 -0.00665 -0.06668 D85 -1.16758 -0.00153 0.00000 -0.04822 -0.04827 -1.21584 D86 1.96636 -0.00165 0.00000 -0.04238 -0.04242 1.92394 D87 -1.82394 0.00007 0.00000 -0.01790 -0.01761 -1.84155 D88 1.31000 -0.00005 0.00000 -0.01207 -0.01177 1.29823 D89 -3.12974 -0.00060 0.00000 -0.02913 -0.02936 3.12408 D90 0.00419 -0.00072 0.00000 -0.02330 -0.02352 -0.01933 D91 0.49850 0.00028 0.00000 0.01008 0.01019 0.50869 D92 -2.65075 0.00015 0.00000 0.01591 0.01603 -2.63471 D93 0.06262 -0.00010 0.00000 -0.00774 -0.00780 0.05483 D94 -3.09246 -0.00015 0.00000 -0.00435 -0.00452 -3.09697 D95 -0.04191 0.00051 0.00000 0.01901 0.01916 -0.02275 D96 3.09362 0.00042 0.00000 0.02365 0.02379 3.11741 Item Value Threshold Converged? Maximum Force 0.009395 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.175396 0.001800 NO RMS Displacement 0.034697 0.001200 NO Predicted change in Energy=-5.016490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223792 -0.818292 0.186783 2 1 0 -1.864921 -1.268800 -0.583182 3 6 0 -0.792429 0.504868 0.073485 4 1 0 -1.152127 1.137656 -0.751062 5 6 0 -0.650628 -1.594038 1.201368 6 1 0 -0.818570 -2.679733 1.265625 7 6 0 0.259620 0.940514 0.884673 8 1 0 0.696634 1.938896 0.722540 9 6 0 -0.371600 -0.873525 2.482065 10 1 0 -1.366779 -0.544759 2.893831 11 1 0 0.101758 -1.543371 3.244502 12 6 0 0.505657 0.338261 2.231722 13 1 0 1.570717 -0.018553 2.269546 14 1 0 0.386923 1.102257 3.041945 15 6 0 1.228898 -1.642419 0.102279 16 1 0 0.709345 -2.286828 -0.614987 17 6 0 1.658917 -0.320657 -0.158308 18 1 0 1.461423 0.228565 -1.084252 19 8 0 2.331391 -3.305043 1.615354 20 8 0 3.751239 0.781362 0.662350 21 8 0 3.271841 -1.303937 1.244948 22 6 0 2.223633 -2.238571 1.034257 23 6 0 2.951908 -0.135084 0.556347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098567 0.000000 3 C 1.396303 2.174247 0.000000 4 H 2.170350 2.515410 1.099856 0.000000 5 C 1.399887 2.182866 2.386971 3.394943 0.000000 6 H 2.189308 2.550229 3.400524 4.330213 1.100485 7 C 2.404362 3.398432 1.398077 2.169683 2.711605 8 H 3.402522 4.307643 2.166799 2.496279 3.811301 9 C 2.449000 3.432490 2.806834 3.886796 1.495720 10 H 2.724587 3.586363 3.063649 4.020180 2.116196 11 H 3.410641 4.312120 3.879459 4.972391 2.177854 12 C 2.917256 4.015715 2.524039 3.504895 2.476369 13 H 3.575859 4.637325 3.268197 4.227857 2.925326 14 H 3.799323 4.882033 3.249538 4.093511 3.425528 15 C 2.588825 3.190794 2.949141 3.758496 2.177833 16 H 2.556649 2.768436 3.243900 3.900088 2.372474 17 C 2.945631 3.673816 2.596982 3.221801 2.967190 18 H 3.149892 3.682083 2.548833 2.787133 3.606481 19 O 4.567722 5.156441 5.162464 6.121471 3.462855 20 O 5.247475 6.107026 4.590003 5.115436 5.030855 21 O 4.643951 5.452487 4.600259 5.432948 3.933424 22 C 3.823630 4.502537 4.188815 5.097257 2.950378 23 C 4.247332 5.077960 3.829198 4.491358 3.939907 6 7 8 9 10 6 H 0.000000 7 C 3.796552 0.000000 8 H 4.891065 1.101833 0.000000 9 C 2.223037 2.498167 3.485221 0.000000 10 H 2.740383 2.981263 3.891108 1.126064 0.000000 11 H 2.460545 3.429781 4.340548 1.119854 1.810192 12 C 3.434415 1.495923 2.208198 1.516798 2.173506 13 H 3.714623 2.134634 2.643644 2.132777 3.048853 14 H 4.348790 2.167069 2.485060 2.189186 2.410408 15 C 2.573231 2.867609 3.673397 2.969204 3.966756 16 H 2.454710 3.587056 4.432368 3.571778 4.433610 17 C 3.705504 2.153229 2.609111 3.376423 4.303558 18 H 4.379325 2.414098 2.602812 4.158509 4.941852 19 O 3.230415 4.780260 5.564930 3.737597 4.788542 20 O 5.764223 3.502308 3.267127 4.800814 5.738659 21 O 4.315635 3.773703 4.173794 3.871740 4.981160 22 C 3.082718 3.739827 4.458713 3.270280 4.383842 23 C 4.603783 2.917726 3.068432 3.911444 4.927750 11 12 13 14 15 11 H 0.000000 12 C 2.174717 0.000000 13 H 2.330976 1.123877 0.000000 14 H 2.668650 1.119932 1.803936 0.000000 15 C 3.339734 2.996781 2.729620 4.108990 0.000000 16 H 3.977129 3.877671 3.769292 4.996299 1.095294 17 C 3.936863 2.734305 2.448167 3.726160 1.414170 18 H 4.870992 3.452710 3.364666 4.352400 2.227668 19 O 3.275497 4.121514 3.436220 5.023984 2.503838 20 O 5.038909 3.632226 2.824468 4.133288 3.542682 21 O 3.755659 3.364864 2.365551 4.164339 2.365138 22 C 3.141789 3.320456 2.623112 4.308764 1.487776 23 C 4.163269 3.002512 2.203706 3.779995 2.333881 16 17 18 19 20 16 H 0.000000 17 C 2.230711 0.000000 18 H 2.667027 1.094542 0.000000 19 O 2.939765 3.536193 4.531126 0.000000 20 O 4.505386 2.503146 2.932484 4.429773 0.000000 21 O 3.315391 2.353187 3.324356 2.241891 2.217592 22 C 2.239510 2.327984 3.340031 1.219282 3.404687 23 C 3.321312 1.488958 2.246186 3.399291 1.220672 21 22 23 21 O 0.000000 22 C 1.420096 0.000000 23 C 1.393824 2.276717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329262 -0.349209 -0.866512 2 1 0 -2.873904 -0.714738 -1.747763 3 6 0 -2.169345 1.019591 -0.641850 4 1 0 -2.653100 1.751550 -1.305099 5 6 0 -1.606611 -1.221817 -0.044312 6 1 0 -1.555716 -2.301936 -0.248812 7 6 0 -1.218699 1.440638 0.292822 8 1 0 -0.989259 2.513688 0.392602 9 6 0 -1.466741 -0.793850 1.382033 10 1 0 -2.504374 -0.774244 1.819015 11 1 0 -0.864682 -1.523919 1.980861 12 6 0 -0.848689 0.588798 1.465532 13 1 0 0.266186 0.446911 1.460848 14 1 0 -1.110644 1.095233 2.429457 15 6 0 0.237409 -0.636599 -1.044347 16 1 0 -0.149288 -1.175663 -1.915866 17 6 0 0.395240 0.766376 -0.962952 18 1 0 0.086304 1.474968 -1.737857 19 8 0 1.658095 -2.370628 0.071002 20 8 0 2.233597 2.020163 0.183433 21 8 0 2.180889 -0.196321 0.229590 22 6 0 1.337108 -1.236726 -0.241858 23 6 0 1.630896 1.019870 -0.171820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391983 0.8358896 0.6501761 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 468.1935766908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.006946 -0.000370 0.011221 Ang= -1.51 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) = -0.404264428126E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.000874762 0.000989704 -0.000710899 2 1 -0.000380445 0.000164666 0.000152237 3 6 -0.001589549 0.000479443 0.000620788 4 1 -0.000292218 0.000099415 0.000182493 5 6 -0.002703611 0.001442766 0.000649661 6 1 0.000592340 0.000383435 -0.000870078 7 6 0.001002628 -0.000668561 0.002133500 8 1 0.001927839 -0.000933903 -0.001118499 9 6 0.002307681 -0.001389206 -0.001480944 10 1 0.000556941 -0.000478262 0.001470027 11 1 0.000715500 -0.000673330 -0.000968696 12 6 0.000217046 -0.002061067 -0.002294477 13 1 0.001338339 0.004539447 0.008313541 14 1 -0.003113632 0.000378839 -0.000906241 15 6 -0.000437528 -0.003881110 0.000738639 16 1 0.000861560 -0.000204674 0.000640384 17 6 -0.003186830 0.001744920 -0.007732162 18 1 0.001622278 0.000154658 0.000248337 19 8 0.000824731 0.000818137 -0.000133064 20 8 0.000892307 0.002826553 -0.001517729 21 8 -0.002664829 -0.014758231 0.006361718 22 6 0.001747031 0.001607003 0.000751856 23 6 -0.001112340 0.009419360 -0.004530393 ------------------------------------------------------------------- Cartesian Forces: Max 0.014758231 RMS 0.003049425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012832459 RMS 0.001314449 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10958 -0.00024 0.00600 0.00795 0.00893 Eigenvalues --- 0.01013 0.01133 0.01349 0.01575 0.01655 Eigenvalues --- 0.02234 0.02339 0.02398 0.02845 0.03025 Eigenvalues --- 0.03269 0.03432 0.03555 0.03909 0.04251 Eigenvalues --- 0.04472 0.04687 0.04905 0.05233 0.05393 Eigenvalues --- 0.06616 0.06752 0.07114 0.08483 0.08805 Eigenvalues --- 0.09423 0.09993 0.10160 0.10658 0.11549 Eigenvalues --- 0.13237 0.14409 0.15029 0.15182 0.18818 Eigenvalues --- 0.21554 0.23694 0.27682 0.28803 0.32760 Eigenvalues --- 0.33085 0.35024 0.36322 0.37573 0.39015 Eigenvalues --- 0.39627 0.40036 0.40148 0.40676 0.41255 Eigenvalues --- 0.42353 0.42615 0.44255 0.45275 0.50692 Eigenvalues --- 0.61321 0.93951 0.953241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51368 0.50785 0.17345 -0.17071 -0.15967 R19 D9 D72 D35 D19 1 -0.14968 -0.14567 -0.14232 -0.12126 0.12045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00101 -0.00045 -0.00045 -0.10958 2 R2 -0.05766 0.17345 0.00799 -0.00024 3 R3 0.05297 -0.15967 -0.00190 0.00600 4 R4 0.00105 0.00047 -0.00050 0.00795 5 R5 0.04130 -0.17071 -0.00139 0.00893 6 R6 0.00107 -0.00332 -0.00084 0.01013 7 R7 -0.00881 -0.01865 0.00087 0.01133 8 R8 -0.15298 0.51368 0.00233 0.01349 9 R9 0.00112 0.00166 -0.00022 0.01575 10 R10 0.01087 -0.03695 0.00148 0.01655 11 R11 -0.17280 0.50785 -0.00027 0.02234 12 R12 0.00197 0.00505 -0.00121 0.02339 13 R13 0.00175 0.00075 0.00033 0.02398 14 R14 0.00520 0.02365 0.00072 0.02845 15 R15 0.00034 0.02385 0.00029 0.03025 16 R16 0.00176 0.00296 -0.00151 0.03269 17 R17 0.29532 0.03541 -0.00044 0.03432 18 R18 0.00089 -0.01734 -0.00006 0.03555 19 R19 0.05483 -0.14968 -0.00056 0.03909 20 R20 0.00014 0.02593 0.00013 0.04251 21 R21 0.00086 -0.02109 0.00048 0.04472 22 R22 -0.00110 0.02451 -0.00071 0.04687 23 R23 -0.00138 -0.00141 -0.00066 0.04905 24 R24 -0.00133 0.00022 -0.00052 0.05233 25 R25 -0.00718 0.00754 -0.00016 0.05393 26 R26 -0.00372 -0.00013 -0.00075 0.06616 27 A1 0.00625 -0.04206 0.00092 0.06752 28 A2 0.00491 0.02659 0.00052 0.07114 29 A3 -0.01137 0.01980 -0.00044 0.08483 30 A4 0.00943 -0.03957 -0.00026 0.08805 31 A5 -0.01996 0.01309 -0.00020 0.09423 32 A6 0.01035 0.02864 -0.00273 0.09993 33 A7 -0.01258 0.01687 0.00352 0.10160 34 A8 -0.04442 0.03643 0.00055 0.10658 35 A9 0.06074 -0.02424 0.00065 0.11549 36 A10 -0.00997 0.01443 0.00148 0.13237 37 A11 0.00878 -0.02842 0.00205 0.14409 38 A12 0.07322 -0.09105 0.00057 0.15029 39 A13 -0.01267 0.00957 0.00120 0.15182 40 A14 -0.02017 0.02644 0.01094 0.18818 41 A15 0.05003 -0.00654 0.00064 0.21554 42 A16 -0.01362 0.00639 0.00020 0.23694 43 A17 -0.02767 -0.00882 0.00257 0.27682 44 A18 0.10476 -0.10155 0.00001 0.28803 45 A19 -0.01044 -0.00790 0.00215 0.32760 46 A20 0.01687 -0.00692 0.00172 0.33085 47 A21 -0.01154 0.03031 -0.00296 0.35024 48 A22 -0.00184 -0.00141 0.00014 0.36322 49 A23 0.00517 -0.03436 0.00077 0.37573 50 A24 0.00170 0.01732 -0.00222 0.39015 51 A25 -0.00303 0.00429 -0.00024 0.39627 52 A26 -0.00954 0.05438 -0.00030 0.40036 53 A27 0.01206 -0.03672 0.00029 0.40148 54 A28 0.00542 0.01132 -0.00078 0.40676 55 A29 -0.00241 -0.02417 0.00023 0.41255 56 A30 -0.00312 -0.00467 0.00052 0.42353 57 A31 -0.09232 0.07102 -0.00067 0.42615 58 A32 0.16422 -0.09371 0.00001 0.44255 59 A33 -0.00092 -0.01646 -0.00072 0.45275 60 A34 -0.02971 -0.01099 -0.00230 0.50692 61 A35 -0.05300 0.03976 0.00386 0.61321 62 A36 -0.02013 0.01367 -0.00263 0.93951 63 A37 -0.01246 0.02027 0.00288 0.95324 64 A38 -0.01019 0.00106 0.000001000.00000 65 A39 0.18252 -0.08539 0.000001000.00000 66 A40 -0.03454 -0.00758 0.000001000.00000 67 A41 0.03077 0.03026 0.000001000.00000 68 A42 0.11898 -0.11846 0.000001000.00000 69 A43 -0.04164 0.01738 0.000001000.00000 70 A44 -0.04064 0.03104 0.000001000.00000 71 A45 -0.00767 0.01891 0.000001000.00000 72 A46 -0.03901 0.00481 0.000001000.00000 73 A47 0.00410 -0.02223 0.000001000.00000 74 A48 -0.00147 0.00267 0.000001000.00000 75 A49 0.00974 -0.01116 0.000001000.00000 76 A50 -0.00821 0.00857 0.000001000.00000 77 A51 -0.00017 -0.00173 0.000001000.00000 78 A52 0.00649 -0.00682 0.000001000.00000 79 A53 -0.00632 0.00855 0.000001000.00000 80 D1 -0.07073 0.01881 0.000001000.00000 81 D2 -0.07066 0.00220 0.000001000.00000 82 D3 -0.07178 0.05129 0.000001000.00000 83 D4 -0.07171 0.03468 0.000001000.00000 84 D5 0.01781 0.03557 0.000001000.00000 85 D6 0.17043 -0.11977 0.000001000.00000 86 D7 0.06502 -0.01147 0.000001000.00000 87 D8 0.01875 0.00967 0.000001000.00000 88 D9 0.17137 -0.14567 0.000001000.00000 89 D10 0.06596 -0.03737 0.000001000.00000 90 D11 0.02309 -0.02280 0.000001000.00000 91 D12 -0.12433 0.11046 0.000001000.00000 92 D13 0.02770 -0.01028 0.000001000.00000 93 D14 0.02325 -0.03212 0.000001000.00000 94 D15 -0.12417 0.10114 0.000001000.00000 95 D16 0.02786 -0.01961 0.000001000.00000 96 D17 -0.08877 0.09121 0.000001000.00000 97 D18 -0.08813 0.08090 0.000001000.00000 98 D19 -0.08229 0.12045 0.000001000.00000 99 D20 0.05641 -0.05673 0.000001000.00000 100 D21 0.05705 -0.06704 0.000001000.00000 101 D22 0.06289 -0.02749 0.000001000.00000 102 D23 0.00414 0.02863 0.000001000.00000 103 D24 0.00478 0.01832 0.000001000.00000 104 D25 0.01062 0.05787 0.000001000.00000 105 D26 0.00768 -0.02171 0.000001000.00000 106 D27 0.01466 -0.01845 0.000001000.00000 107 D28 -0.01563 -0.00836 0.000001000.00000 108 D29 0.00578 -0.01114 0.000001000.00000 109 D30 0.01277 -0.00787 0.000001000.00000 110 D31 -0.01753 0.00221 0.000001000.00000 111 D32 0.02370 -0.03870 0.000001000.00000 112 D33 0.03069 -0.03544 0.000001000.00000 113 D34 0.00040 -0.02535 0.000001000.00000 114 D35 0.19871 -0.12126 0.000001000.00000 115 D36 0.19759 -0.07069 0.000001000.00000 116 D37 0.19492 -0.06447 0.000001000.00000 117 D38 0.05724 0.00728 0.000001000.00000 118 D39 0.05612 0.05786 0.000001000.00000 119 D40 0.05345 0.06407 0.000001000.00000 120 D41 0.07761 -0.05442 0.000001000.00000 121 D42 0.07650 -0.00384 0.000001000.00000 122 D43 0.07382 0.00237 0.000001000.00000 123 D44 0.01410 0.00368 0.000001000.00000 124 D45 0.03011 0.00815 0.000001000.00000 125 D46 0.04070 -0.01470 0.000001000.00000 126 D47 0.01864 -0.00319 0.000001000.00000 127 D48 0.03465 0.00128 0.000001000.00000 128 D49 0.04525 -0.02157 0.000001000.00000 129 D50 0.00929 0.02058 0.000001000.00000 130 D51 0.02529 0.02506 0.000001000.00000 131 D52 0.03589 0.00221 0.000001000.00000 132 D53 -0.09047 0.01950 0.000001000.00000 133 D54 -0.08054 -0.05613 0.000001000.00000 134 D55 -0.07870 -0.04432 0.000001000.00000 135 D56 -0.07389 0.03195 0.000001000.00000 136 D57 -0.06396 -0.04368 0.000001000.00000 137 D58 -0.06212 -0.03187 0.000001000.00000 138 D59 -0.07582 0.04416 0.000001000.00000 139 D60 -0.06589 -0.03146 0.000001000.00000 140 D61 -0.06405 -0.01966 0.000001000.00000 141 D62 -0.00509 -0.06098 0.000001000.00000 142 D63 -0.01086 -0.01964 0.000001000.00000 143 D64 -0.01247 -0.04437 0.000001000.00000 144 D65 0.05744 0.00649 0.000001000.00000 145 D66 0.20596 -0.04493 0.000001000.00000 146 D67 0.07236 0.00740 0.000001000.00000 147 D68 -0.02754 0.00027 0.000001000.00000 148 D69 -0.23750 0.09642 0.000001000.00000 149 D70 -0.07385 -0.00006 0.000001000.00000 150 D71 0.16168 -0.11622 0.000001000.00000 151 D72 0.14594 -0.14232 0.000001000.00000 152 D73 -0.04828 -0.02007 0.000001000.00000 153 D74 0.11537 -0.11655 0.000001000.00000 154 D75 0.01406 0.01051 0.000001000.00000 155 D76 -0.00168 -0.01559 0.000001000.00000 156 D77 -0.19591 0.10666 0.000001000.00000 157 D78 -0.03226 0.01018 0.000001000.00000 158 D79 0.01988 -0.00936 0.000001000.00000 159 D80 0.02578 -0.00073 0.000001000.00000 160 D81 -0.15211 0.10452 0.000001000.00000 161 D82 -0.14620 0.11315 0.000001000.00000 162 D83 -0.00102 -0.02399 0.000001000.00000 163 D84 0.00488 -0.01536 0.000001000.00000 164 D85 0.01993 0.00618 0.000001000.00000 165 D86 0.02027 0.00366 0.000001000.00000 166 D87 0.07273 0.03348 0.000001000.00000 167 D88 0.07307 0.03095 0.000001000.00000 168 D89 0.04943 0.00058 0.000001000.00000 169 D90 0.04976 -0.00195 0.000001000.00000 170 D91 0.20507 -0.10014 0.000001000.00000 171 D92 0.20540 -0.10266 0.000001000.00000 172 D93 0.02701 0.01237 0.000001000.00000 173 D94 0.03167 0.01914 0.000001000.00000 174 D95 -0.04644 -0.00793 0.000001000.00000 175 D96 -0.04617 -0.00993 0.000001000.00000 RFO step: Lambda0=1.876729543D-06 Lambda=-9.12196371D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.04235437 RMS(Int)= 0.00261556 Iteration 2 RMS(Cart)= 0.00248721 RMS(Int)= 0.00067221 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00067218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07599 0.00005 0.00000 0.00016 0.00016 2.07615 R2 2.63863 -0.00065 0.00000 -0.00220 -0.00194 2.63669 R3 2.64540 0.00042 0.00000 0.00333 0.00331 2.64872 R4 2.07843 0.00002 0.00000 -0.00040 -0.00040 2.07803 R5 2.64198 0.00054 0.00000 0.00411 0.00439 2.64637 R6 2.07961 -0.00052 0.00000 0.00111 0.00111 2.08072 R7 2.82650 -0.00035 0.00000 -0.00319 -0.00319 2.82331 R8 4.11551 -0.00044 0.00000 -0.00823 -0.00953 4.10598 R9 2.08216 0.00008 0.00000 0.00108 0.00108 2.08325 R10 2.82689 -0.00040 0.00000 -0.00451 -0.00446 2.82243 R11 4.06901 0.00047 0.00000 -0.02156 -0.02086 4.04815 R12 2.12795 -0.00009 0.00000 0.00045 0.00045 2.12840 R13 2.11622 0.00005 0.00000 0.00119 0.00119 2.11740 R14 2.86633 0.00014 0.00000 0.00721 0.00792 2.87426 R15 2.12382 -0.00043 0.00000 0.00573 0.00699 2.13081 R16 2.11637 -0.00007 0.00000 0.00303 0.00303 2.11939 R17 4.62637 0.00434 0.00000 0.23479 0.23446 4.86082 R18 2.06981 -0.00071 0.00000 -0.00071 -0.00071 2.06910 R19 2.67239 0.00359 0.00000 -0.00235 -0.00283 2.66957 R20 2.81149 0.00053 0.00000 -0.00383 -0.00383 2.80766 R21 2.06838 -0.00043 0.00000 -0.00083 -0.00083 2.06756 R22 2.81372 0.00024 0.00000 -0.00521 -0.00500 2.80872 R23 2.30411 -0.00071 0.00000 0.00549 0.00549 2.30959 R24 2.30674 0.00257 0.00000 -0.00275 -0.00275 2.30398 R25 2.68359 -0.00427 0.00000 -0.05586 -0.05619 2.62740 R26 2.63395 0.01283 0.00000 0.10027 0.10007 2.73402 A1 2.10834 -0.00009 0.00000 0.00158 0.00186 2.11020 A2 2.11726 0.00009 0.00000 -0.00185 -0.00166 2.11560 A3 2.04591 0.00002 0.00000 0.00139 0.00090 2.04681 A4 2.10017 -0.00023 0.00000 0.00221 0.00228 2.10245 A5 2.07222 0.00024 0.00000 -0.00365 -0.00375 2.06847 A6 2.09648 0.00000 0.00000 0.00107 0.00115 2.09763 A7 2.12532 0.00003 0.00000 -0.00308 -0.00308 2.12223 A8 2.01530 -0.00030 0.00000 0.01646 0.01614 2.03144 A9 1.57069 0.00075 0.00000 0.00900 0.00975 1.58045 A10 2.04173 0.00040 0.00000 -0.00148 -0.00134 2.04039 A11 1.71050 -0.00083 0.00000 -0.00769 -0.00784 1.70266 A12 1.85649 -0.00020 0.00000 -0.02665 -0.02769 1.82880 A13 2.08913 -0.00004 0.00000 0.00076 0.00071 2.08984 A14 2.11857 -0.00013 0.00000 -0.00072 -0.00124 2.11733 A15 1.59626 0.00008 0.00000 0.00290 0.00306 1.59933 A16 2.01758 0.00009 0.00000 -0.00428 -0.00379 2.01379 A17 1.77388 -0.00039 0.00000 -0.03060 -0.02987 1.74401 A18 1.66442 0.00052 0.00000 0.03922 0.03826 1.70268 A19 1.86385 -0.00054 0.00000 0.00333 0.00366 1.86751 A20 1.95376 0.00003 0.00000 -0.01227 -0.01202 1.94174 A21 1.92989 0.00077 0.00000 0.01920 0.01820 1.94808 A22 1.87469 0.00003 0.00000 -0.00265 -0.00282 1.87187 A23 1.91584 -0.00041 0.00000 -0.00858 -0.00874 1.90710 A24 1.92386 0.00006 0.00000 0.00022 0.00093 1.92478 A25 1.95534 -0.00025 0.00000 0.00776 0.00510 1.96044 A26 1.89019 0.00081 0.00000 0.01611 0.01500 1.90518 A27 1.93840 -0.00043 0.00000 -0.01887 -0.01733 1.92107 A28 1.86387 0.00016 0.00000 0.01635 0.01904 1.88291 A29 1.94366 0.00015 0.00000 -0.01703 -0.01728 1.92637 A30 1.86785 -0.00040 0.00000 -0.00216 -0.00298 1.86487 A31 1.61075 -0.00129 0.00000 -0.07925 -0.07904 1.53171 A32 1.50493 0.00055 0.00000 0.01136 0.01193 1.51687 A33 1.91204 -0.00066 0.00000 0.00379 0.00364 1.91568 A34 1.84397 -0.00061 0.00000 -0.02286 -0.02364 1.82033 A35 2.18153 -0.00037 0.00000 -0.00114 -0.00115 2.18038 A36 2.08475 -0.00067 0.00000 -0.00798 -0.00806 2.07669 A37 1.86151 0.00130 0.00000 0.01135 0.01157 1.87308 A38 1.83441 -0.00020 0.00000 -0.00379 -0.00395 1.83047 A39 1.56941 0.00075 0.00000 0.03620 0.03674 1.60615 A40 1.83262 -0.00056 0.00000 -0.02844 -0.02877 1.80385 A41 1.49236 0.00012 0.00000 0.02547 0.02471 1.51707 A42 2.45046 0.00003 0.00000 -0.00496 -0.00573 2.44473 A43 1.09271 -0.00021 0.00000 -0.02208 -0.02067 1.07204 A44 2.17732 0.00014 0.00000 0.00017 0.00040 2.17771 A45 1.86722 0.00005 0.00000 0.00361 0.00346 1.87068 A46 2.09461 -0.00025 0.00000 -0.00881 -0.00908 2.08553 A47 1.88514 0.00041 0.00000 0.00057 0.00007 1.88522 A48 2.35763 0.00054 0.00000 -0.00882 -0.00876 2.34887 A49 1.89941 0.00101 0.00000 0.01119 0.01108 1.91049 A50 2.02609 -0.00155 0.00000 -0.00241 -0.00235 2.02374 A51 2.35166 -0.00091 0.00000 0.00667 0.00658 2.35824 A52 1.90915 -0.00278 0.00000 -0.02634 -0.02615 1.88299 A53 2.02237 0.00368 0.00000 0.01967 0.01957 2.04194 D1 0.08141 -0.00020 0.00000 -0.01212 -0.01218 0.06922 D2 -2.87942 -0.00030 0.00000 -0.00991 -0.01033 -2.88975 D3 3.06154 -0.00004 0.00000 -0.00464 -0.00463 3.05691 D4 0.10072 -0.00014 0.00000 -0.00243 -0.00278 0.09795 D5 0.00119 0.00038 0.00000 0.02437 0.02429 0.02548 D6 -2.65851 0.00000 0.00000 -0.00210 -0.00274 -2.66125 D7 1.73646 -0.00011 0.00000 0.02062 0.02082 1.75728 D8 -2.97807 0.00024 0.00000 0.01650 0.01636 -2.96171 D9 0.64541 -0.00014 0.00000 -0.00997 -0.01067 0.63474 D10 -1.24280 -0.00025 0.00000 0.01276 0.01289 -1.22991 D11 3.00845 -0.00029 0.00000 -0.03006 -0.02944 2.97901 D12 -0.50793 -0.00052 0.00000 -0.04415 -0.04341 -0.55134 D13 1.18828 0.00013 0.00000 0.00369 0.00337 1.19165 D14 0.04723 -0.00036 0.00000 -0.02798 -0.02771 0.01952 D15 2.81404 -0.00060 0.00000 -0.04206 -0.04169 2.77235 D16 -1.77294 0.00005 0.00000 0.00578 0.00509 -1.76784 D17 1.11194 0.00020 0.00000 0.06971 0.07006 1.18200 D18 -3.12410 -0.00008 0.00000 0.06182 0.06232 -3.06178 D19 -0.97167 0.00059 0.00000 0.06734 0.06810 -0.90357 D20 -1.57167 -0.00007 0.00000 0.04533 0.04513 -1.52654 D21 0.47547 -0.00035 0.00000 0.03744 0.03739 0.51286 D22 2.62790 0.00032 0.00000 0.04296 0.04317 2.67106 D23 2.82298 0.00087 0.00000 0.07227 0.07240 2.89538 D24 -1.41306 0.00059 0.00000 0.06438 0.06466 -1.34841 D25 0.73937 0.00126 0.00000 0.06990 0.07043 0.80980 D26 -1.22009 -0.00037 0.00000 -0.02781 -0.02796 -1.24806 D27 0.97738 -0.00067 0.00000 -0.02393 -0.02377 0.95360 D28 2.97655 0.00022 0.00000 -0.02083 -0.02092 2.95563 D29 0.91131 -0.00030 0.00000 -0.03011 -0.03020 0.88111 D30 3.10878 -0.00059 0.00000 -0.02623 -0.02601 3.08277 D31 -1.17523 0.00030 0.00000 -0.02314 -0.02316 -1.19839 D32 3.02760 -0.00027 0.00000 -0.04417 -0.04387 2.98374 D33 -1.05811 -0.00057 0.00000 -0.04030 -0.03968 -1.09779 D34 0.94106 0.00032 0.00000 -0.03720 -0.03683 0.90424 D35 0.13852 0.00115 0.00000 0.09909 0.09873 0.23724 D36 2.18967 0.00171 0.00000 0.13380 0.13516 2.32483 D37 -2.04728 0.00146 0.00000 0.13014 0.13054 -1.91674 D38 2.91977 0.00090 0.00000 0.08653 0.08621 3.00598 D39 -1.31227 0.00146 0.00000 0.12125 0.12265 -1.18962 D40 0.73397 0.00121 0.00000 0.11759 0.11802 0.85199 D41 -1.51963 0.00075 0.00000 0.07142 0.07145 -1.44818 D42 0.53152 0.00131 0.00000 0.10614 0.10788 0.63940 D43 2.57776 0.00106 0.00000 0.10248 0.10326 2.68102 D44 -1.12082 -0.00023 0.00000 -0.02063 -0.02061 -1.14143 D45 1.08107 0.00013 0.00000 -0.00912 -0.00835 1.07273 D46 -3.08743 0.00002 0.00000 -0.01161 -0.01157 -3.09901 D47 3.05495 -0.00014 0.00000 -0.01750 -0.01776 3.03719 D48 -1.02634 0.00022 0.00000 -0.00600 -0.00550 -1.03184 D49 1.08834 0.00010 0.00000 -0.00848 -0.00873 1.07961 D50 1.00344 -0.00030 0.00000 -0.01754 -0.01750 0.98594 D51 -3.07785 0.00006 0.00000 -0.00603 -0.00524 -3.08308 D52 -0.96317 -0.00006 0.00000 -0.00852 -0.00847 -0.97163 D53 0.55056 -0.00098 0.00000 -0.10458 -0.10493 0.44563 D54 -1.51626 -0.00192 0.00000 -0.13873 -0.13863 -1.65489 D55 2.73346 -0.00162 0.00000 -0.13668 -0.13682 2.59664 D56 -1.50138 -0.00053 0.00000 -0.11496 -0.11500 -1.61638 D57 2.71498 -0.00148 0.00000 -0.14911 -0.14870 2.56628 D58 0.68152 -0.00117 0.00000 -0.14707 -0.14689 0.53464 D59 2.72021 -0.00035 0.00000 -0.10662 -0.10681 2.61339 D60 0.65338 -0.00130 0.00000 -0.14077 -0.14051 0.51287 D61 -1.38008 -0.00099 0.00000 -0.13873 -0.13870 -1.51878 D62 -0.46027 -0.00064 0.00000 -0.05831 -0.05528 -0.51555 D63 1.64864 -0.00041 0.00000 -0.03101 -0.02929 1.61935 D64 -2.55131 -0.00035 0.00000 -0.04349 -0.04116 -2.59247 D65 -1.58877 0.00059 0.00000 0.06689 0.06579 -1.52298 D66 0.91267 0.00117 0.00000 0.10873 0.10652 1.01920 D67 2.74382 0.00053 0.00000 0.07127 0.07071 2.81452 D68 0.09694 0.00056 0.00000 0.02390 0.02391 0.12085 D69 -1.66043 -0.00031 0.00000 -0.01974 -0.02056 -1.68099 D70 2.03897 -0.00012 0.00000 -0.00819 -0.00861 2.03035 D71 1.83181 0.00060 0.00000 0.04115 0.04183 1.87365 D72 2.73423 0.00010 0.00000 0.02369 0.02267 2.75690 D73 0.07445 -0.00027 0.00000 -0.00249 -0.00264 0.07181 D74 -2.50934 -0.00009 0.00000 0.00906 0.00931 -2.50003 D75 -1.89093 0.00091 0.00000 0.04283 0.04373 -1.84720 D76 -0.98852 0.00041 0.00000 0.02536 0.02457 -0.96395 D77 2.63488 0.00004 0.00000 -0.00081 -0.00074 2.63414 D78 0.05109 0.00022 0.00000 0.01073 0.01121 0.06230 D79 1.05414 0.00026 0.00000 0.00811 0.00850 1.06264 D80 -2.10043 0.00033 0.00000 0.00489 0.00558 -2.09485 D81 -0.59642 0.00018 0.00000 0.01061 0.01060 -0.58582 D82 2.53218 0.00025 0.00000 0.00739 0.00769 2.53987 D83 3.08789 -0.00018 0.00000 0.00684 0.00664 3.09453 D84 -0.06668 -0.00011 0.00000 0.00362 0.00373 -0.06296 D85 -1.21584 -0.00060 0.00000 -0.03617 -0.03634 -1.25218 D86 1.92394 -0.00077 0.00000 -0.03800 -0.03795 1.88598 D87 -1.84155 -0.00014 0.00000 -0.00234 -0.00237 -1.84392 D88 1.29823 -0.00032 0.00000 -0.00416 -0.00398 1.29425 D89 3.12408 -0.00015 0.00000 -0.02109 -0.02103 3.10304 D90 -0.01933 -0.00033 0.00000 -0.02291 -0.02265 -0.04198 D91 0.50869 -0.00012 0.00000 -0.01336 -0.01316 0.49553 D92 -2.63471 -0.00030 0.00000 -0.01518 -0.01478 -2.64949 D93 0.05483 -0.00017 0.00000 -0.01883 -0.01882 0.03601 D94 -3.09697 -0.00010 0.00000 -0.02144 -0.02120 -3.11818 D95 -0.02275 0.00032 0.00000 0.02561 0.02554 0.00279 D96 3.11741 0.00018 0.00000 0.02417 0.02426 -3.14152 Item Value Threshold Converged? Maximum Force 0.012832 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.224497 0.001800 NO RMS Displacement 0.042613 0.001200 NO Predicted change in Energy=-6.176726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229557 -0.801655 0.183981 2 1 0 -1.891074 -1.239698 -0.575984 3 6 0 -0.784736 0.516168 0.073227 4 1 0 -1.142461 1.158430 -0.744544 5 6 0 -0.652876 -1.591988 1.187678 6 1 0 -0.822988 -2.678799 1.235218 7 6 0 0.282049 0.931680 0.879723 8 1 0 0.750474 1.913951 0.703592 9 6 0 -0.328419 -0.901629 2.472304 10 1 0 -1.308063 -0.619423 2.951062 11 1 0 0.201540 -1.589464 3.180473 12 6 0 0.497178 0.354561 2.240379 13 1 0 1.584639 0.080916 2.358586 14 1 0 0.268124 1.122674 3.024838 15 6 0 1.225391 -1.644269 0.096623 16 1 0 0.723122 -2.303500 -0.618913 17 6 0 1.653766 -0.326877 -0.180180 18 1 0 1.474065 0.203166 -1.120299 19 8 0 2.276122 -3.297973 1.649536 20 8 0 3.742095 0.789489 0.629883 21 8 0 3.221338 -1.324775 1.292971 22 6 0 2.192889 -2.230830 1.059610 23 6 0 2.936439 -0.121386 0.542067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098650 0.000000 3 C 1.395274 2.174517 0.000000 4 H 2.170640 2.517906 1.099644 0.000000 5 C 1.401640 2.183517 2.388244 3.396759 0.000000 6 H 2.189536 2.547993 3.399927 4.329647 1.101071 7 C 2.402803 3.399475 1.400399 2.172301 2.708842 8 H 3.400740 4.308200 2.169799 2.500223 3.807274 9 C 2.461395 3.442127 2.823817 3.905716 1.494032 10 H 2.774187 3.628319 3.137734 4.104350 2.117705 11 H 3.412865 4.314202 3.880903 4.976245 2.168240 12 C 2.923563 4.022102 2.523087 3.499198 2.493964 13 H 3.664361 4.736697 3.320580 4.269371 3.029209 14 H 3.743870 4.817557 3.191923 4.024832 3.404818 15 C 2.596998 3.213787 2.951042 3.764227 2.172791 16 H 2.590972 2.822683 3.271578 3.934608 2.379789 17 C 2.944755 3.681820 2.592534 3.216136 2.965155 18 H 3.165499 3.701661 2.573841 2.810681 3.615690 19 O 4.546344 5.153150 5.138217 6.105559 3.420925 20 O 5.239073 6.107724 4.569110 5.087637 5.029745 21 O 4.616707 5.443987 4.574438 5.418535 3.884846 22 C 3.810828 4.509575 4.169557 5.085923 2.919401 23 C 4.236333 5.079915 3.804396 4.464384 3.932260 6 7 8 9 10 6 H 0.000000 7 C 3.792499 0.000000 8 H 4.883827 1.102406 0.000000 9 C 2.221107 2.503998 3.495689 0.000000 10 H 2.724051 3.037239 3.963165 1.126301 0.000000 11 H 2.453636 3.414103 4.325527 1.120481 1.809009 12 C 3.457522 1.493563 2.203990 1.520990 2.170855 13 H 3.830751 2.146526 2.606694 2.153629 3.034671 14 H 4.341022 2.153646 2.499393 2.181504 2.350470 15 C 2.561739 2.852833 3.640726 2.934229 3.951775 16 H 2.443176 3.592610 4.420029 3.553393 4.439207 17 C 3.697189 2.142188 2.572605 3.360813 4.320034 18 H 4.373858 2.439615 2.603256 4.168490 4.999287 19 O 3.187400 4.739083 5.512401 3.633599 4.659934 20 O 5.765018 3.471967 3.196817 4.777392 5.733847 21 O 4.265360 3.728510 4.116052 3.764393 4.874655 22 C 3.054019 3.699344 4.403013 3.181112 4.293122 23 C 4.599360 2.875543 2.991175 3.872194 4.905823 11 12 13 14 15 11 H 0.000000 12 C 2.179544 0.000000 13 H 2.319187 1.127575 0.000000 14 H 2.717416 1.121535 1.806203 0.000000 15 C 3.249832 3.020150 2.867368 4.140868 0.000000 16 H 3.900927 3.910484 3.910646 5.022213 1.094920 17 C 3.872606 2.767879 2.572237 3.780654 1.412674 18 H 4.830060 3.503053 3.482787 4.413836 2.226152 19 O 3.093001 4.105452 3.521049 5.046349 2.500063 20 O 4.969955 3.648608 2.853963 4.232647 3.541376 21 O 3.570981 3.337483 2.406301 4.208426 2.348858 22 C 2.979074 3.309667 2.720565 4.337377 1.485750 23 C 4.073832 3.010113 2.273330 3.851201 2.333513 16 17 18 19 20 16 H 0.000000 17 C 2.228368 0.000000 18 H 2.664334 1.094103 0.000000 19 O 2.923465 3.544376 4.535775 0.000000 20 O 4.498918 2.502716 2.924187 4.460506 0.000000 21 O 3.294585 2.371341 3.348349 2.216774 2.276178 22 C 2.232249 2.335117 3.345601 1.222184 3.421554 23 C 3.317871 1.486309 2.237707 3.428296 1.219215 21 22 23 21 O 0.000000 22 C 1.390360 0.000000 23 C 1.446779 2.295751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335801 -0.313829 -0.857664 2 1 0 -2.908923 -0.657398 -1.729745 3 6 0 -2.158237 1.047353 -0.607773 4 1 0 -2.645050 1.799373 -1.245499 5 6 0 -1.602943 -1.212370 -0.070176 6 1 0 -1.557018 -2.285806 -0.310974 7 6 0 -1.182674 1.435217 0.319025 8 1 0 -0.917317 2.500415 0.420212 9 6 0 -1.402793 -0.831255 1.360495 10 1 0 -2.412365 -0.876719 1.857737 11 1 0 -0.739604 -1.564838 1.887291 12 6 0 -0.841355 0.576176 1.492175 13 1 0 0.280045 0.495029 1.577625 14 1 0 -1.205706 1.054903 2.438700 15 6 0 0.235047 -0.617598 -1.064691 16 1 0 -0.138151 -1.151496 -1.944763 17 6 0 0.394408 0.783245 -0.975854 18 1 0 0.102491 1.495066 -1.753772 19 8 0 1.608460 -2.385178 0.048733 20 8 0 2.235026 2.029315 0.174372 21 8 0 2.145634 -0.243865 0.249507 22 6 0 1.310870 -1.237760 -0.248935 23 6 0 1.621585 1.035705 -0.176219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269087 0.8490490 0.6561472 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 468.4789542540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.006889 -0.002624 0.002717 Ang= -0.90 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) = -0.433802174343E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 0.000727802 0.002747874 0.000831618 2 1 -0.000260480 0.000207618 0.000213344 3 6 -0.002043470 -0.001399009 0.000502525 4 1 -0.000137843 0.000048474 0.000135582 5 6 0.002539378 0.001992353 -0.001754472 6 1 -0.000133018 0.000689996 -0.000407687 7 6 0.003315589 -0.000905865 -0.000809896 8 1 0.000822188 -0.000391842 -0.000742688 9 6 0.002209694 -0.000387539 -0.001857178 10 1 0.000409360 -0.000760783 0.000853821 11 1 0.001012509 -0.000263186 -0.000798372 12 6 0.000699223 -0.004052817 -0.001322786 13 1 -0.001357882 0.003863202 0.004227193 14 1 -0.001816383 0.000179127 -0.000778775 15 6 -0.007865593 -0.007916240 0.000232453 16 1 0.000086396 0.000147934 -0.000241535 17 6 -0.000072967 0.004294297 -0.001732310 18 1 0.000454678 0.000561266 0.000092434 19 8 -0.001538730 -0.001844602 0.000078213 20 8 -0.001889161 -0.007655802 0.001812502 21 8 0.007703659 0.030418475 -0.008276430 22 6 -0.004492006 -0.004999418 -0.000291069 23 6 0.001627057 -0.014573513 0.010033513 ------------------------------------------------------------------- Cartesian Forces: Max 0.030418475 RMS 0.005027860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021735348 RMS 0.002293261 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10944 -0.00651 0.00616 0.00795 0.00909 Eigenvalues --- 0.01014 0.01130 0.01380 0.01577 0.01664 Eigenvalues --- 0.02243 0.02335 0.02397 0.02846 0.03025 Eigenvalues --- 0.03272 0.03429 0.03554 0.03908 0.04248 Eigenvalues --- 0.04470 0.04681 0.04902 0.05213 0.05386 Eigenvalues --- 0.06607 0.06744 0.07104 0.08463 0.08788 Eigenvalues --- 0.09402 0.10037 0.10465 0.10678 0.11580 Eigenvalues --- 0.13213 0.14454 0.14975 0.15178 0.20980 Eigenvalues --- 0.21531 0.23666 0.27669 0.28787 0.32816 Eigenvalues --- 0.33101 0.34973 0.36196 0.37568 0.39013 Eigenvalues --- 0.39620 0.40035 0.40147 0.40671 0.41255 Eigenvalues --- 0.42349 0.42597 0.44249 0.45279 0.50673 Eigenvalues --- 0.61281 0.94028 0.954001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51435 0.50884 0.17272 -0.17037 -0.16041 R19 D9 D72 D35 D71 1 -0.14841 -0.14525 -0.14129 -0.12844 -0.12130 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00066 -0.00044 -0.00420 -0.10944 2 R2 -0.05446 0.17272 0.00848 -0.00651 3 R3 0.05699 -0.16041 0.00090 0.00616 4 R4 -0.00069 0.00051 -0.00034 0.00795 5 R5 0.04332 -0.17037 -0.00060 0.00909 6 R6 -0.00072 -0.00345 -0.00056 0.01014 7 R7 -0.00673 -0.01830 0.00054 0.01130 8 R8 -0.17237 0.51435 0.00079 0.01380 9 R9 -0.00075 0.00158 -0.00011 0.01577 10 R10 0.01535 -0.03965 0.00055 0.01664 11 R11 -0.18827 0.50884 0.00036 0.02243 12 R12 -0.00130 0.00503 -0.00058 0.02335 13 R13 -0.00117 0.00065 0.00053 0.02397 14 R14 0.00758 0.02322 0.00037 0.02846 15 R15 0.00026 0.02117 -0.00003 0.03025 16 R16 -0.00119 0.00271 -0.00049 0.03272 17 R17 0.25450 0.02142 0.00028 0.03429 18 R18 -0.00058 -0.01739 0.00029 0.03554 19 R19 0.05380 -0.14841 -0.00014 0.03908 20 R20 0.00259 0.02629 0.00058 0.04248 21 R21 -0.00056 -0.02104 0.00041 0.04470 22 R22 0.00146 0.02469 -0.00064 0.04681 23 R23 0.00084 -0.00170 -0.00003 0.04902 24 R24 0.00091 0.00044 -0.00053 0.05213 25 R25 -0.00478 0.00938 -0.00024 0.05386 26 R26 -0.00112 -0.00407 0.00083 0.06607 27 A1 0.00624 -0.04199 0.00122 0.06744 28 A2 0.00472 0.02679 0.00124 0.07104 29 A3 -0.01036 0.01917 0.00098 0.08463 30 A4 0.01064 -0.04020 -0.00123 0.08788 31 A5 -0.02153 0.01404 0.00069 0.09402 32 A6 0.01159 0.02838 0.00108 0.10037 33 A7 -0.01322 0.01611 -0.00554 0.10465 34 A8 -0.04403 0.03416 -0.00220 0.10678 35 A9 0.06265 -0.02398 -0.00306 0.11580 36 A10 -0.00651 0.01236 -0.00203 0.13213 37 A11 0.01250 -0.02824 -0.00287 0.14454 38 A12 0.06841 -0.08891 0.00032 0.14975 39 A13 -0.01259 0.00910 -0.00301 0.15178 40 A14 -0.02362 0.02992 -0.02377 0.20980 41 A15 0.05199 -0.00527 -0.00040 0.21531 42 A16 -0.01308 0.00532 -0.00255 0.23666 43 A17 -0.01816 -0.00704 -0.00373 0.27669 44 A18 0.09642 -0.10593 -0.00258 0.28787 45 A19 -0.01074 -0.00773 -0.00594 0.32816 46 A20 0.01732 -0.00547 -0.00495 0.33101 47 A21 -0.01240 0.02719 -0.00070 0.34973 48 A22 -0.00066 -0.00157 -0.00156 0.36196 49 A23 0.00533 -0.03305 -0.00159 0.37568 50 A24 0.00115 0.01775 0.00024 0.39013 51 A25 -0.00768 0.00668 -0.00045 0.39620 52 A26 -0.01064 0.04769 -0.00009 0.40035 53 A27 0.01534 -0.03719 0.00024 0.40147 54 A28 0.01072 0.01033 0.00058 0.40671 55 A29 -0.00424 -0.02355 0.00078 0.41255 56 A30 -0.00359 -0.00224 -0.00055 0.42349 57 A31 -0.08743 0.07463 -0.00076 0.42597 58 A32 0.15637 -0.09468 -0.00072 0.44249 59 A33 0.00067 -0.01736 -0.00210 0.45279 60 A34 -0.02310 -0.00880 -0.00081 0.50673 61 A35 -0.05451 0.04060 -0.00004 0.61281 62 A36 -0.01693 0.01232 0.00650 0.94028 63 A37 -0.01270 0.01987 -0.00661 0.95400 64 A38 -0.00668 0.00141 0.000001000.00000 65 A39 0.17594 -0.08982 0.000001000.00000 66 A40 -0.03004 -0.00325 0.000001000.00000 67 A41 0.03451 0.02597 0.000001000.00000 68 A42 0.11057 -0.11379 0.000001000.00000 69 A43 -0.03894 0.01688 0.000001000.00000 70 A44 -0.04354 0.03375 0.000001000.00000 71 A45 -0.00727 0.01785 0.000001000.00000 72 A46 -0.03847 0.00432 0.000001000.00000 73 A47 0.00141 -0.02243 0.000001000.00000 74 A48 -0.00744 0.00288 0.000001000.00000 75 A49 0.01161 -0.01066 0.000001000.00000 76 A50 -0.00409 0.00789 0.000001000.00000 77 A51 -0.00626 -0.00249 0.000001000.00000 78 A52 0.00866 -0.00547 0.000001000.00000 79 A53 -0.00240 0.00795 0.000001000.00000 80 D1 -0.07443 0.01935 0.000001000.00000 81 D2 -0.07993 0.00252 0.000001000.00000 82 D3 -0.06980 0.05063 0.000001000.00000 83 D4 -0.07529 0.03380 0.000001000.00000 84 D5 0.02239 0.03352 0.000001000.00000 85 D6 0.17759 -0.12030 0.000001000.00000 86 D7 0.07482 -0.01300 0.000001000.00000 87 D8 0.01761 0.00857 0.000001000.00000 88 D9 0.17280 -0.14525 0.000001000.00000 89 D10 0.07003 -0.03794 0.000001000.00000 90 D11 0.03326 -0.02096 0.000001000.00000 91 D12 -0.11721 0.11298 0.000001000.00000 92 D13 0.02557 -0.01108 0.000001000.00000 93 D14 0.02787 -0.03035 0.000001000.00000 94 D15 -0.12260 0.10359 0.000001000.00000 95 D16 0.02019 -0.02046 0.000001000.00000 96 D17 -0.08972 0.08628 0.000001000.00000 97 D18 -0.08751 0.07687 0.000001000.00000 98 D19 -0.08234 0.11581 0.000001000.00000 99 D20 0.05922 -0.06081 0.000001000.00000 100 D21 0.06143 -0.07022 0.000001000.00000 101 D22 0.06659 -0.03128 0.000001000.00000 102 D23 0.00537 0.02190 0.000001000.00000 103 D24 0.00759 0.01249 0.000001000.00000 104 D25 0.01275 0.05144 0.000001000.00000 105 D26 0.01273 -0.01865 0.000001000.00000 106 D27 0.01736 -0.01657 0.000001000.00000 107 D28 -0.00882 -0.00592 0.000001000.00000 108 D29 0.01069 -0.00889 0.000001000.00000 109 D30 0.01532 -0.00680 0.000001000.00000 110 D31 -0.01086 0.00384 0.000001000.00000 111 D32 0.02961 -0.03389 0.000001000.00000 112 D33 0.03424 -0.03180 0.000001000.00000 113 D34 0.00807 -0.02116 0.000001000.00000 114 D35 0.19341 -0.12844 0.000001000.00000 115 D36 0.19485 -0.07934 0.000001000.00000 116 D37 0.19310 -0.07547 0.000001000.00000 117 D38 0.04933 0.00051 0.000001000.00000 118 D39 0.05077 0.04962 0.000001000.00000 119 D40 0.04901 0.05348 0.000001000.00000 120 D41 0.07593 -0.06179 0.000001000.00000 121 D42 0.07737 -0.01269 0.000001000.00000 122 D43 0.07562 -0.00882 0.000001000.00000 123 D44 0.01866 0.00546 0.000001000.00000 124 D45 0.03384 0.00948 0.000001000.00000 125 D46 0.04060 -0.01339 0.000001000.00000 126 D47 0.02260 -0.00174 0.000001000.00000 127 D48 0.03778 0.00227 0.000001000.00000 128 D49 0.04453 -0.02059 0.000001000.00000 129 D50 0.01492 0.02263 0.000001000.00000 130 D51 0.03010 0.02664 0.000001000.00000 131 D52 0.03686 0.00377 0.000001000.00000 132 D53 -0.08750 0.02588 0.000001000.00000 133 D54 -0.07667 -0.04438 0.000001000.00000 134 D55 -0.07623 -0.03481 0.000001000.00000 135 D56 -0.07008 0.03993 0.000001000.00000 136 D57 -0.05925 -0.03033 0.000001000.00000 137 D58 -0.05881 -0.02076 0.000001000.00000 138 D59 -0.07316 0.05125 0.000001000.00000 139 D60 -0.06233 -0.01902 0.000001000.00000 140 D61 -0.06189 -0.00945 0.000001000.00000 141 D62 0.00237 -0.06537 0.000001000.00000 142 D63 -0.00678 -0.02219 0.000001000.00000 143 D64 -0.00808 -0.04563 0.000001000.00000 144 D65 0.05945 0.00093 0.000001000.00000 145 D66 0.21372 -0.05758 0.000001000.00000 146 D67 0.07830 0.00037 0.000001000.00000 147 D68 -0.03268 -0.00329 0.000001000.00000 148 D69 -0.23603 0.09704 0.000001000.00000 149 D70 -0.07191 0.00065 0.000001000.00000 150 D71 0.14668 -0.12130 0.000001000.00000 151 D72 0.13395 -0.14129 0.000001000.00000 152 D73 -0.05666 -0.02096 0.000001000.00000 153 D74 0.10746 -0.11736 0.000001000.00000 154 D75 0.00062 0.00515 0.000001000.00000 155 D76 -0.01212 -0.01484 0.000001000.00000 156 D77 -0.20273 0.10548 0.000001000.00000 157 D78 -0.03861 0.00909 0.000001000.00000 158 D79 0.01176 -0.00947 0.000001000.00000 159 D80 0.01855 -0.00081 0.000001000.00000 160 D81 -0.15466 0.10379 0.000001000.00000 161 D82 -0.14786 0.11244 0.000001000.00000 162 D83 -0.00403 -0.02463 0.000001000.00000 163 D84 0.00277 -0.01598 0.000001000.00000 164 D85 0.03742 0.00960 0.000001000.00000 165 D86 0.03718 0.00675 0.000001000.00000 166 D87 0.08949 0.03083 0.000001000.00000 167 D88 0.08925 0.02799 0.000001000.00000 168 D89 0.06010 0.00281 0.000001000.00000 169 D90 0.05986 -0.00004 0.000001000.00000 170 D91 0.21662 -0.09860 0.000001000.00000 171 D92 0.21639 -0.10144 0.000001000.00000 172 D93 0.03559 0.01431 0.000001000.00000 173 D94 0.04091 0.02116 0.000001000.00000 174 D95 -0.05802 -0.01081 0.000001000.00000 175 D96 -0.05823 -0.01308 0.000001000.00000 RFO step: Lambda0=1.611412210D-04 Lambda=-1.36950036D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.04967582 RMS(Int)= 0.00208800 Iteration 2 RMS(Cart)= 0.00233145 RMS(Int)= 0.00077702 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00077701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 -0.00007 0.00000 -0.00004 -0.00004 2.07611 R2 2.63669 -0.00143 0.00000 0.00114 0.00110 2.63778 R3 2.64872 0.00020 0.00000 -0.00144 -0.00145 2.64727 R4 2.07803 -0.00003 0.00000 -0.00040 -0.00040 2.07762 R5 2.64637 0.00089 0.00000 -0.00759 -0.00760 2.63877 R6 2.08072 -0.00068 0.00000 0.00089 0.00089 2.08161 R7 2.82331 -0.00146 0.00000 -0.00583 -0.00551 2.81780 R8 4.10598 -0.00408 0.00000 -0.02285 -0.02381 4.08217 R9 2.08325 0.00012 0.00000 0.00058 0.00058 2.08383 R10 2.82243 -0.00014 0.00000 -0.00382 -0.00414 2.81829 R11 4.04815 -0.00221 0.00000 0.01451 0.01500 4.06315 R12 2.12840 -0.00018 0.00000 0.00016 0.00016 2.12856 R13 2.11740 0.00014 0.00000 0.00213 0.00213 2.11953 R14 2.87426 -0.00209 0.00000 0.00092 0.00174 2.87600 R15 2.13081 -0.00220 0.00000 -0.00179 -0.00066 2.13015 R16 2.11939 -0.00005 0.00000 0.00373 0.00373 2.12313 R17 4.86082 0.00110 0.00000 0.18720 0.18703 5.04785 R18 2.06910 0.00003 0.00000 -0.00022 -0.00022 2.06888 R19 2.66957 0.00250 0.00000 -0.00070 -0.00064 2.66892 R20 2.80766 0.00067 0.00000 0.00875 0.00879 2.81645 R21 2.06756 0.00012 0.00000 -0.00242 -0.00242 2.06514 R22 2.80872 0.00024 0.00000 0.00788 0.00822 2.81694 R23 2.30959 0.00154 0.00000 -0.00631 -0.00631 2.30328 R24 2.30398 -0.00684 0.00000 0.00393 0.00393 2.30791 R25 2.62740 0.01296 0.00000 0.09528 0.09461 2.72201 R26 2.73402 -0.02174 0.00000 -0.14434 -0.14481 2.58921 A1 2.11020 -0.00015 0.00000 -0.00321 -0.00291 2.10730 A2 2.11560 0.00001 0.00000 -0.00500 -0.00479 2.11081 A3 2.04681 0.00013 0.00000 0.00856 0.00806 2.05487 A4 2.10245 -0.00004 0.00000 0.00113 0.00136 2.10382 A5 2.06847 -0.00006 0.00000 -0.00636 -0.00676 2.06171 A6 2.09763 0.00012 0.00000 0.00630 0.00652 2.10415 A7 2.12223 0.00055 0.00000 -0.00621 -0.00630 2.11593 A8 2.03144 -0.00044 0.00000 0.01658 0.01622 2.04766 A9 1.58045 0.00082 0.00000 0.02127 0.02254 1.60299 A10 2.04039 -0.00020 0.00000 -0.00314 -0.00267 2.03771 A11 1.70266 -0.00047 0.00000 -0.01061 -0.01087 1.69180 A12 1.82880 -0.00009 0.00000 -0.02721 -0.02883 1.79997 A13 2.08984 0.00033 0.00000 0.00752 0.00750 2.09734 A14 2.11733 -0.00062 0.00000 -0.00354 -0.00368 2.11366 A15 1.59933 0.00025 0.00000 0.00466 0.00527 1.60460 A16 2.01379 0.00015 0.00000 -0.00695 -0.00676 2.00703 A17 1.74401 0.00010 0.00000 -0.01068 -0.00991 1.73410 A18 1.70268 0.00000 0.00000 0.01395 0.01242 1.71510 A19 1.86751 -0.00077 0.00000 0.00154 0.00225 1.86976 A20 1.94174 0.00010 0.00000 -0.00949 -0.00893 1.93281 A21 1.94808 0.00093 0.00000 0.01426 0.01210 1.96019 A22 1.87187 0.00017 0.00000 -0.00249 -0.00283 1.86904 A23 1.90710 -0.00004 0.00000 -0.00343 -0.00330 1.90381 A24 1.92478 -0.00044 0.00000 -0.00094 0.00016 1.92494 A25 1.96044 -0.00001 0.00000 0.01443 0.01171 1.97216 A26 1.90518 0.00082 0.00000 0.01012 0.00826 1.91344 A27 1.92107 -0.00042 0.00000 -0.02219 -0.02057 1.90049 A28 1.88291 -0.00023 0.00000 0.01593 0.01905 1.90196 A29 1.92637 0.00027 0.00000 -0.01396 -0.01396 1.91241 A30 1.86487 -0.00045 0.00000 -0.00408 -0.00482 1.86005 A31 1.53171 -0.00109 0.00000 -0.06585 -0.06681 1.46490 A32 1.51687 0.00028 0.00000 0.01153 0.01245 1.52931 A33 1.91568 -0.00029 0.00000 -0.00998 -0.01074 1.90494 A34 1.82033 0.00109 0.00000 -0.02448 -0.02532 1.79501 A35 2.18038 0.00062 0.00000 0.01309 0.01337 2.19375 A36 2.07669 0.00202 0.00000 0.01804 0.01763 2.09432 A37 1.87308 -0.00296 0.00000 -0.01700 -0.01717 1.85591 A38 1.83047 -0.00003 0.00000 0.01121 0.01143 1.84190 A39 1.60615 0.00006 0.00000 -0.00108 -0.00055 1.60560 A40 1.80385 -0.00023 0.00000 -0.02418 -0.02512 1.77873 A41 1.51707 -0.00002 0.00000 0.05075 0.04959 1.56666 A42 2.44473 -0.00013 0.00000 -0.04664 -0.04656 2.39818 A43 1.07204 -0.00040 0.00000 -0.02952 -0.02796 1.04408 A44 2.17771 0.00013 0.00000 0.00303 0.00353 2.18124 A45 1.87068 -0.00054 0.00000 -0.00405 -0.00382 1.86686 A46 2.08553 0.00054 0.00000 0.00847 0.00765 2.09319 A47 1.88522 0.00048 0.00000 -0.00554 -0.00627 1.87895 A48 2.34887 -0.00086 0.00000 0.00604 0.00602 2.35488 A49 1.91049 -0.00252 0.00000 -0.01552 -0.01553 1.89496 A50 2.02374 0.00338 0.00000 0.00961 0.00959 2.03333 A51 2.35824 0.00218 0.00000 -0.00706 -0.00728 2.35096 A52 1.88299 0.00555 0.00000 0.04118 0.04161 1.92460 A53 2.04194 -0.00773 0.00000 -0.03411 -0.03433 2.00761 D1 0.06922 -0.00022 0.00000 -0.01536 -0.01542 0.05381 D2 -2.88975 -0.00038 0.00000 -0.02265 -0.02310 -2.91284 D3 3.05691 -0.00025 0.00000 -0.01324 -0.01312 3.04379 D4 0.09795 -0.00042 0.00000 -0.02052 -0.02080 0.07714 D5 0.02548 -0.00007 0.00000 0.01206 0.01195 0.03743 D6 -2.66125 0.00021 0.00000 -0.00480 -0.00548 -2.66674 D7 1.75728 -0.00005 0.00000 0.01215 0.01241 1.76969 D8 -2.96171 -0.00003 0.00000 0.00975 0.00947 -2.95224 D9 0.63474 0.00025 0.00000 -0.00710 -0.00796 0.62678 D10 -1.22991 -0.00001 0.00000 0.00984 0.00993 -1.21997 D11 2.97901 0.00011 0.00000 -0.01415 -0.01336 2.96565 D12 -0.55134 -0.00027 0.00000 -0.02453 -0.02351 -0.57485 D13 1.19165 -0.00020 0.00000 -0.00566 -0.00613 1.18552 D14 0.01952 -0.00004 0.00000 -0.02086 -0.02048 -0.00097 D15 2.77235 -0.00042 0.00000 -0.03124 -0.03063 2.74172 D16 -1.76784 -0.00035 0.00000 -0.01237 -0.01325 -1.78109 D17 1.18200 0.00012 0.00000 0.09077 0.09094 1.27294 D18 -3.06178 -0.00007 0.00000 0.08357 0.08406 -2.97771 D19 -0.90357 0.00011 0.00000 0.08579 0.08649 -0.81708 D20 -1.52654 0.00018 0.00000 0.07587 0.07556 -1.45099 D21 0.51286 -0.00001 0.00000 0.06867 0.06869 0.58155 D22 2.67106 0.00017 0.00000 0.07089 0.07111 2.74218 D23 2.89538 0.00089 0.00000 0.10651 0.10674 3.00211 D24 -1.34841 0.00069 0.00000 0.09930 0.09986 -1.24854 D25 0.80980 0.00087 0.00000 0.10152 0.10229 0.91209 D26 -1.24806 -0.00065 0.00000 -0.02689 -0.02704 -1.27510 D27 0.95360 0.00008 0.00000 -0.01002 -0.00975 0.94385 D28 2.95563 -0.00290 0.00000 -0.04661 -0.04627 2.90936 D29 0.88111 0.00000 0.00000 -0.03073 -0.03089 0.85022 D30 3.08277 0.00073 0.00000 -0.01386 -0.01360 3.06917 D31 -1.19839 -0.00225 0.00000 -0.05045 -0.05011 -1.24850 D32 2.98374 -0.00042 0.00000 -0.04660 -0.04604 2.93769 D33 -1.09779 0.00031 0.00000 -0.02974 -0.02875 -1.12654 D34 0.90424 -0.00267 0.00000 -0.06633 -0.06527 0.83897 D35 0.23724 0.00103 0.00000 0.09872 0.09832 0.33556 D36 2.32483 0.00129 0.00000 0.13458 0.13589 2.46072 D37 -1.91674 0.00099 0.00000 0.12280 0.12306 -1.79368 D38 3.00598 0.00071 0.00000 0.09178 0.09163 3.09761 D39 -1.18962 0.00097 0.00000 0.12764 0.12920 -1.06042 D40 0.85199 0.00067 0.00000 0.11586 0.11638 0.96837 D41 -1.44818 0.00086 0.00000 0.08514 0.08505 -1.36313 D42 0.63940 0.00112 0.00000 0.12101 0.12262 0.76203 D43 2.68102 0.00082 0.00000 0.10923 0.10979 2.79081 D44 -1.14143 0.00047 0.00000 0.00072 0.00073 -1.14070 D45 1.07273 0.00062 0.00000 0.00628 0.00714 1.07987 D46 -3.09901 0.00117 0.00000 0.01036 0.01052 -3.08849 D47 3.03719 0.00007 0.00000 -0.00655 -0.00672 3.03047 D48 -1.03184 0.00022 0.00000 -0.00099 -0.00032 -1.03215 D49 1.07961 0.00076 0.00000 0.00309 0.00306 1.08268 D50 0.98594 -0.00011 0.00000 -0.00045 -0.00052 0.98543 D51 -3.08308 0.00004 0.00000 0.00511 0.00589 -3.07719 D52 -0.97163 0.00058 0.00000 0.00919 0.00927 -0.96236 D53 0.44563 -0.00073 0.00000 -0.11889 -0.11929 0.32633 D54 -1.65489 -0.00159 0.00000 -0.15092 -0.15038 -1.80527 D55 2.59664 -0.00108 0.00000 -0.14758 -0.14777 2.44887 D56 -1.61638 -0.00033 0.00000 -0.12728 -0.12737 -1.74375 D57 2.56628 -0.00119 0.00000 -0.15932 -0.15846 2.40782 D58 0.53464 -0.00068 0.00000 -0.15598 -0.15585 0.37878 D59 2.61339 -0.00025 0.00000 -0.12163 -0.12205 2.49134 D60 0.51287 -0.00111 0.00000 -0.15366 -0.15314 0.35973 D61 -1.51878 -0.00060 0.00000 -0.15033 -0.15053 -1.66931 D62 -0.51555 -0.00044 0.00000 -0.07283 -0.07045 -0.58600 D63 1.61935 -0.00010 0.00000 -0.03937 -0.03864 1.58070 D64 -2.59247 -0.00013 0.00000 -0.04962 -0.04773 -2.64020 D65 -1.52298 0.00046 0.00000 0.08002 0.07908 -1.44390 D66 1.01920 0.00052 0.00000 0.11327 0.10956 1.12875 D67 2.81452 0.00098 0.00000 0.10752 0.10714 2.92167 D68 0.12085 -0.00023 0.00000 -0.00195 -0.00201 0.11883 D69 -1.68099 -0.00034 0.00000 -0.01057 -0.01181 -1.69280 D70 2.03035 -0.00071 0.00000 -0.02582 -0.02680 2.00356 D71 1.87365 0.00022 0.00000 0.01194 0.01259 1.88623 D72 2.75690 0.00003 0.00000 -0.00118 -0.00188 2.75502 D73 0.07181 0.00011 0.00000 0.00332 0.00279 0.07459 D74 -2.50003 -0.00027 0.00000 -0.01194 -0.01220 -2.51223 D75 -1.84720 0.00018 0.00000 0.04041 0.04087 -1.80634 D76 -0.96395 -0.00001 0.00000 0.02729 0.02640 -0.93754 D77 2.63414 0.00007 0.00000 0.03179 0.03107 2.66521 D78 0.06230 -0.00030 0.00000 0.01653 0.01609 0.07839 D79 1.06264 0.00089 0.00000 0.01456 0.01466 1.07730 D80 -2.09485 0.00153 0.00000 0.02467 0.02459 -2.07026 D81 -0.58582 -0.00066 0.00000 0.00964 0.00971 -0.57612 D82 2.53987 -0.00002 0.00000 0.01975 0.01964 2.55951 D83 3.09453 -0.00022 0.00000 -0.01586 -0.01589 3.07864 D84 -0.06296 0.00042 0.00000 -0.00575 -0.00596 -0.06892 D85 -1.25218 -0.00038 0.00000 -0.02903 -0.02890 -1.28108 D86 1.88598 -0.00028 0.00000 -0.02131 -0.02150 1.86448 D87 -1.84392 0.00009 0.00000 0.02160 0.02132 -1.82259 D88 1.29425 0.00020 0.00000 0.02932 0.02872 1.32297 D89 3.10304 -0.00005 0.00000 -0.02985 -0.02984 3.07321 D90 -0.04198 0.00005 0.00000 -0.02213 -0.02244 -0.06442 D91 0.49553 -0.00027 0.00000 -0.04234 -0.04258 0.45294 D92 -2.64949 -0.00017 0.00000 -0.03463 -0.03519 -2.68468 D93 0.03601 -0.00016 0.00000 -0.00704 -0.00673 0.02927 D94 -3.11818 0.00032 0.00000 0.00098 0.00114 -3.11704 D95 0.00279 0.00007 0.00000 0.01763 0.01746 0.02025 D96 -3.14152 0.00017 0.00000 0.02377 0.02329 -3.11823 Item Value Threshold Converged? Maximum Force 0.021735 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.260607 0.001800 NO RMS Displacement 0.050103 0.001200 NO Predicted change in Energy=-9.481368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240319 -0.774026 0.185764 2 1 0 -1.929763 -1.196482 -0.558003 3 6 0 -0.781245 0.538938 0.068339 4 1 0 -1.142596 1.186629 -0.743246 5 6 0 -0.653756 -1.584533 1.166308 6 1 0 -0.839848 -2.669822 1.196582 7 6 0 0.293787 0.934333 0.866983 8 1 0 0.790478 1.902451 0.688021 9 6 0 -0.267548 -0.933659 2.451078 10 1 0 -1.219497 -0.719767 3.013915 11 1 0 0.339448 -1.632994 3.083920 12 6 0 0.486016 0.370706 2.234303 13 1 0 1.583775 0.195115 2.420675 14 1 0 0.149866 1.129864 2.991241 15 6 0 1.211140 -1.669971 0.079435 16 1 0 0.713521 -2.337245 -0.631704 17 6 0 1.649471 -0.355188 -0.192407 18 1 0 1.483909 0.178782 -1.131410 19 8 0 2.232897 -3.271308 1.711691 20 8 0 3.737024 0.748055 0.644080 21 8 0 3.196685 -1.259065 1.325418 22 6 0 2.156971 -2.227169 1.087519 23 6 0 2.918642 -0.154877 0.563333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098632 0.000000 3 C 1.395856 2.173264 0.000000 4 H 2.171815 2.516578 1.099431 0.000000 5 C 1.400872 2.179914 2.393934 3.400692 0.000000 6 H 2.185445 2.537167 3.401839 4.327448 1.101543 7 C 2.395002 3.393395 1.396375 2.172484 2.707789 8 H 3.397047 4.307629 2.171056 2.509522 3.804422 9 C 2.470508 3.447695 2.847784 3.932561 1.491117 10 H 2.828748 3.672919 3.233082 4.213849 2.116964 11 H 3.410688 4.313173 3.881620 4.979351 2.160101 12 C 2.913272 4.011114 2.515085 3.490546 2.502530 13 H 3.729553 4.811862 3.353360 4.292621 3.122040 14 H 3.664439 4.725873 3.124023 3.952224 3.368107 15 C 2.612216 3.239721 2.974727 3.791707 2.160192 16 H 2.632375 2.879882 3.316145 3.984383 2.380938 17 C 2.944372 3.694908 2.603042 3.236705 2.943170 18 H 3.172414 3.724688 2.588442 2.839886 3.599778 19 O 4.541816 5.175340 5.128706 6.106871 3.387538 20 O 5.225010 6.110540 4.559601 5.091926 4.999264 21 O 4.606634 5.461836 4.542795 5.393528 3.867446 22 C 3.803467 4.524538 4.162113 5.088502 2.884332 23 C 4.221713 5.084227 3.796783 4.472185 3.894807 6 7 8 9 10 6 H 0.000000 7 C 3.792584 0.000000 8 H 4.880806 1.102715 0.000000 9 C 2.217103 2.512738 3.503042 0.000000 10 H 2.692498 3.104093 4.040520 1.126384 0.000000 11 H 2.455156 3.392354 4.294547 1.121608 1.808091 12 C 3.475570 1.491373 2.197709 1.521913 2.169263 13 H 3.947178 2.150458 2.558594 2.168514 3.007869 14 H 4.317169 2.138087 2.512388 2.173508 2.301479 15 C 2.540526 2.871266 3.648222 2.890219 3.927093 16 H 2.422022 3.622908 4.441015 3.526485 4.432080 17 C 3.671992 2.150128 2.570983 3.316264 4.317916 18 H 4.351314 2.445571 2.600424 4.139970 5.029862 19 O 3.173150 4.707557 5.467746 3.501931 4.486109 20 O 5.738893 3.455469 3.164916 4.704254 5.686626 21 O 4.277900 3.667148 4.023840 3.657036 4.758627 22 C 3.031296 3.676300 4.368141 3.067695 4.169388 23 C 4.566420 2.858049 2.962638 3.784427 4.842380 11 12 13 14 15 11 H 0.000000 12 C 2.181318 0.000000 13 H 2.308729 1.127227 0.000000 14 H 2.770906 1.123509 1.804272 0.000000 15 C 3.128601 3.055098 3.016423 4.176600 0.000000 16 H 3.800231 3.949525 4.060444 5.046215 1.094805 17 C 3.752768 2.787377 2.671207 3.819661 1.412333 18 H 4.728777 3.515771 3.553526 4.436268 2.226754 19 O 2.855211 4.072957 3.597236 5.034539 2.504501 20 O 4.813080 3.638716 2.845788 4.303794 3.541999 21 O 3.375790 3.290889 2.432222 4.214861 2.379854 22 C 2.764426 3.294868 2.823706 4.349977 1.490402 23 C 3.897491 2.997673 2.313889 3.900181 2.333501 16 17 18 19 20 16 H 0.000000 17 C 2.235517 0.000000 18 H 2.678358 1.092823 0.000000 19 O 2.944906 3.531250 4.532916 0.000000 20 O 4.504250 2.504942 2.924544 4.422383 0.000000 21 O 3.340494 2.348331 3.322199 2.264336 2.187400 22 C 2.247529 2.323807 3.341445 1.218844 3.397817 23 C 3.324666 1.490658 2.245426 3.391330 1.221292 21 22 23 21 O 0.000000 22 C 1.440426 0.000000 23 C 1.370151 2.269209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358026 -0.293369 -0.817248 2 1 0 -2.974239 -0.626316 -1.663664 3 6 0 -2.168797 1.066167 -0.563735 4 1 0 -2.675073 1.824718 -1.177765 5 6 0 -1.593865 -1.206680 -0.079437 6 1 0 -1.562824 -2.274352 -0.348711 7 6 0 -1.167641 1.434692 0.337231 8 1 0 -0.875939 2.493245 0.438987 9 6 0 -1.302739 -0.864299 1.342339 10 1 0 -2.260136 -1.002160 1.919510 11 1 0 -0.551149 -1.574879 1.776152 12 6 0 -0.826275 0.571944 1.504848 13 1 0 0.289879 0.572207 1.662459 14 1 0 -1.280812 1.016773 2.431021 15 6 0 0.216881 -0.626463 -1.104609 16 1 0 -0.162364 -1.161201 -1.981437 17 6 0 0.380612 0.772418 -0.999689 18 1 0 0.084535 1.496754 -1.762536 19 8 0 1.582741 -2.375504 0.056342 20 8 0 2.236775 1.997173 0.153294 21 8 0 2.121374 -0.184928 0.252467 22 6 0 1.284438 -1.237752 -0.263214 23 6 0 1.608913 1.006889 -0.188293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353289 0.8591554 0.6648839 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 469.6524622703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002355 -0.006290 -0.000354 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.455526327959E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.000473399 0.002435648 0.000498651 2 1 -0.000227349 0.000102087 -0.000024092 3 6 -0.003891900 -0.004194158 -0.000551257 4 1 0.000047890 -0.000027101 -0.000095889 5 6 0.002693379 0.001693480 -0.003027392 6 1 -0.000837937 0.000678371 0.000126764 7 6 0.006695660 -0.000123032 0.000238029 8 1 0.000442773 -0.000184321 -0.001079123 9 6 0.001902168 -0.000098238 -0.001124513 10 1 0.000334950 -0.000830339 0.000531336 11 1 0.000986875 -0.000023931 -0.000681259 12 6 0.000300871 -0.002295798 0.000578475 13 1 -0.001863615 0.002448460 0.002235494 14 1 -0.000801662 0.000124701 -0.000373989 15 6 -0.000798068 -0.004861980 0.006710320 16 1 0.001223957 0.000223746 0.000467082 17 6 -0.002170984 0.005920544 -0.003441677 18 1 0.000360674 0.000742832 -0.000239109 19 8 0.002580479 0.004546315 -0.000499335 20 8 0.002524563 0.010210570 -0.003419292 21 8 -0.010781270 -0.043127152 0.015108847 22 6 0.006356197 0.004742318 0.000691790 23 6 -0.004604255 0.021896977 -0.012629860 ------------------------------------------------------------------- Cartesian Forces: Max 0.043127152 RMS 0.006953263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033520521 RMS 0.003305646 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10890 -0.00925 0.00614 0.00794 0.00910 Eigenvalues --- 0.01013 0.01131 0.01383 0.01575 0.01665 Eigenvalues --- 0.02239 0.02329 0.02395 0.02852 0.03021 Eigenvalues --- 0.03267 0.03422 0.03550 0.03906 0.04247 Eigenvalues --- 0.04468 0.04676 0.04894 0.05191 0.05378 Eigenvalues --- 0.06597 0.06734 0.07090 0.08426 0.08753 Eigenvalues --- 0.09381 0.10031 0.10590 0.10782 0.11571 Eigenvalues --- 0.13172 0.14496 0.14880 0.15156 0.21498 Eigenvalues --- 0.23557 0.24871 0.27902 0.28745 0.32822 Eigenvalues --- 0.33459 0.35070 0.35994 0.37566 0.39016 Eigenvalues --- 0.39610 0.40035 0.40147 0.40671 0.41255 Eigenvalues --- 0.42345 0.42570 0.44244 0.45269 0.50669 Eigenvalues --- 0.61288 0.94202 0.955731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51626 0.50730 0.17184 -0.16972 -0.16081 R19 D9 D72 D35 D71 1 -0.14663 -0.14548 -0.13968 -0.13511 -0.12400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00189 -0.00042 -0.00546 -0.10890 2 R2 -0.05241 0.17184 0.00786 -0.00925 3 R3 0.06085 -0.16081 -0.00043 0.00614 4 R4 -0.00194 0.00054 -0.00023 0.00794 5 R5 0.04510 -0.16972 -0.00020 0.00910 6 R6 -0.00208 -0.00358 -0.00027 0.01013 7 R7 -0.00391 -0.01947 0.00015 0.01131 8 R8 -0.18691 0.51626 0.00006 0.01383 9 R9 -0.00216 0.00154 -0.00012 0.01575 10 R10 0.01785 -0.04049 -0.00012 0.01665 11 R11 -0.20093 0.50730 0.00028 0.02239 12 R12 -0.00372 0.00504 -0.00062 0.02329 13 R13 -0.00340 0.00055 0.00001 0.02395 14 R14 0.00884 0.02288 0.00052 0.02852 15 R15 0.00148 0.01848 -0.00013 0.03021 16 R16 -0.00353 0.00249 -0.00029 0.03267 17 R17 0.21620 0.01291 0.00089 0.03422 18 R18 -0.00164 -0.01750 -0.00021 0.03550 19 R19 0.05310 -0.14663 -0.00004 0.03906 20 R20 0.00411 0.02552 0.00009 0.04247 21 R21 -0.00151 -0.02087 -0.00004 0.04468 22 R22 0.00288 0.02468 -0.00015 0.04676 23 R23 0.00261 -0.00134 -0.00069 0.04894 24 R24 0.00245 0.00015 0.00001 0.05191 25 R25 -0.00537 0.00272 -0.00001 0.05378 26 R26 0.00491 0.00488 0.00097 0.06597 27 A1 0.00625 -0.04183 0.00127 0.06734 28 A2 0.00485 0.02707 0.00088 0.07090 29 A3 -0.01000 0.01857 0.00035 0.08426 30 A4 0.01211 -0.04078 -0.00089 0.08753 31 A5 -0.02358 0.01473 -0.00184 0.09381 32 A6 0.01274 0.02807 -0.00068 0.10031 33 A7 -0.01389 0.01600 -0.00234 0.10590 34 A8 -0.04447 0.03237 0.00427 0.10782 35 A9 0.06325 -0.02355 -0.00019 0.11571 36 A10 -0.00400 0.01108 0.00032 0.13172 37 A11 0.01637 -0.02804 0.00253 0.14496 38 A12 0.06638 -0.08824 0.00120 0.14880 39 A13 -0.01298 0.00867 0.00031 0.15156 40 A14 -0.02545 0.03227 0.00002 0.21498 41 A15 0.05398 -0.00438 -0.00616 0.23557 42 A16 -0.01302 0.00471 -0.02985 0.24871 43 A17 -0.00988 -0.00800 0.01330 0.27902 44 A18 0.08922 -0.10725 0.00256 0.28745 45 A19 -0.01056 -0.00776 -0.00241 0.32822 46 A20 0.01764 -0.00323 0.01406 0.33459 47 A21 -0.01366 0.02336 -0.01354 0.35070 48 A22 0.00035 -0.00193 0.00131 0.35994 49 A23 0.00534 -0.03139 0.00173 0.37566 50 A24 0.00108 0.01822 -0.00350 0.39016 51 A25 -0.01313 0.01033 -0.00138 0.39610 52 A26 -0.01199 0.04162 -0.00048 0.40035 53 A27 0.01921 -0.03786 0.00055 0.40147 54 A28 0.01508 0.00825 -0.00229 0.40671 55 A29 -0.00468 -0.02357 -0.00005 0.41255 56 A30 -0.00410 0.00071 0.00134 0.42345 57 A31 -0.08147 0.07687 -0.00147 0.42570 58 A32 0.15023 -0.09499 -0.00053 0.44244 59 A33 0.00229 -0.01751 -0.00139 0.45269 60 A34 -0.01945 -0.00601 -0.00300 0.50669 61 A35 -0.05535 0.03968 0.00647 0.61288 62 A36 -0.01330 0.00924 -0.00947 0.94202 63 A37 -0.01228 0.02012 0.01036 0.95573 64 A38 -0.00496 0.00066 0.000001000.00000 65 A39 0.17189 -0.09097 0.000001000.00000 66 A40 -0.02536 -0.00034 0.000001000.00000 67 A41 0.03405 0.02167 0.000001000.00000 68 A42 0.10670 -0.10767 0.000001000.00000 69 A43 -0.03402 0.01703 0.000001000.00000 70 A44 -0.04387 0.03428 0.000001000.00000 71 A45 -0.00621 0.01772 0.000001000.00000 72 A46 -0.03862 0.00226 0.000001000.00000 73 A47 0.00004 -0.02240 0.000001000.00000 74 A48 -0.01192 0.00247 0.000001000.00000 75 A49 0.01331 -0.00950 0.000001000.00000 76 A50 -0.00136 0.00707 0.000001000.00000 77 A51 -0.01030 -0.00272 0.000001000.00000 78 A52 0.00863 -0.00668 0.000001000.00000 79 A53 0.00167 0.00940 0.000001000.00000 80 D1 -0.07658 0.01956 0.000001000.00000 81 D2 -0.08595 0.00357 0.000001000.00000 82 D3 -0.06807 0.05019 0.000001000.00000 83 D4 -0.07744 0.03420 0.000001000.00000 84 D5 0.02562 0.03202 0.000001000.00000 85 D6 0.18445 -0.12108 0.000001000.00000 86 D7 0.08224 -0.01346 0.000001000.00000 87 D8 0.01696 0.00762 0.000001000.00000 88 D9 0.17580 -0.14548 0.000001000.00000 89 D10 0.07359 -0.03787 0.000001000.00000 90 D11 0.04272 -0.02135 0.000001000.00000 91 D12 -0.11090 0.11341 0.000001000.00000 92 D13 0.02385 -0.01075 0.000001000.00000 93 D14 0.03342 -0.03016 0.000001000.00000 94 D15 -0.12021 0.10460 0.000001000.00000 95 D16 0.01454 -0.01956 0.000001000.00000 96 D17 -0.09497 0.08055 0.000001000.00000 97 D18 -0.09125 0.07205 0.000001000.00000 98 D19 -0.08664 0.11046 0.000001000.00000 99 D20 0.05860 -0.06656 0.000001000.00000 100 D21 0.06232 -0.07506 0.000001000.00000 101 D22 0.06693 -0.03665 0.000001000.00000 102 D23 0.00204 0.01388 0.000001000.00000 103 D24 0.00577 0.00537 0.000001000.00000 104 D25 0.01038 0.04379 0.000001000.00000 105 D26 0.01849 -0.01647 0.000001000.00000 106 D27 0.01993 -0.01571 0.000001000.00000 107 D28 -0.00220 -0.00269 0.000001000.00000 108 D29 0.01657 -0.00726 0.000001000.00000 109 D30 0.01801 -0.00651 0.000001000.00000 110 D31 -0.00412 0.00651 0.000001000.00000 111 D32 0.03592 -0.02899 0.000001000.00000 112 D33 0.03736 -0.02823 0.000001000.00000 113 D34 0.01524 -0.01521 0.000001000.00000 114 D35 0.18634 -0.13511 0.000001000.00000 115 D36 0.18809 -0.08751 0.000001000.00000 116 D37 0.18737 -0.08491 0.000001000.00000 117 D38 0.04037 -0.00644 0.000001000.00000 118 D39 0.04212 0.04116 0.000001000.00000 119 D40 0.04140 0.04376 0.000001000.00000 120 D41 0.07191 -0.06989 0.000001000.00000 121 D42 0.07366 -0.02229 0.000001000.00000 122 D43 0.07294 -0.01968 0.000001000.00000 123 D44 0.02280 0.00590 0.000001000.00000 124 D45 0.03921 0.00854 0.000001000.00000 125 D46 0.04095 -0.01352 0.000001000.00000 126 D47 0.02598 -0.00093 0.000001000.00000 127 D48 0.04238 0.00171 0.000001000.00000 128 D49 0.04412 -0.02036 0.000001000.00000 129 D50 0.01883 0.02400 0.000001000.00000 130 D51 0.03524 0.02664 0.000001000.00000 131 D52 0.03698 0.00457 0.000001000.00000 132 D53 -0.07967 0.03154 0.000001000.00000 133 D54 -0.06633 -0.03449 0.000001000.00000 134 D55 -0.06733 -0.02684 0.000001000.00000 135 D56 -0.06158 0.04737 0.000001000.00000 136 D57 -0.04825 -0.01867 0.000001000.00000 137 D58 -0.04924 -0.01101 0.000001000.00000 138 D59 -0.06581 0.05781 0.000001000.00000 139 D60 -0.05247 -0.00822 0.000001000.00000 140 D61 -0.05347 -0.00057 0.000001000.00000 141 D62 0.01288 -0.07060 0.000001000.00000 142 D63 -0.00138 -0.02486 0.000001000.00000 143 D64 -0.00129 -0.04796 0.000001000.00000 144 D65 0.05901 -0.00477 0.000001000.00000 145 D66 0.20962 -0.06645 0.000001000.00000 146 D67 0.08012 -0.00852 0.000001000.00000 147 D68 -0.03692 -0.00356 0.000001000.00000 148 D69 -0.23698 0.09880 0.000001000.00000 149 D70 -0.06969 0.00327 0.000001000.00000 150 D71 0.13688 -0.12400 0.000001000.00000 151 D72 0.12677 -0.13968 0.000001000.00000 152 D73 -0.06318 -0.02164 0.000001000.00000 153 D74 0.10411 -0.11718 0.000001000.00000 154 D75 -0.00975 0.00143 0.000001000.00000 155 D76 -0.01987 -0.01426 0.000001000.00000 156 D77 -0.20981 0.10378 0.000001000.00000 157 D78 -0.04252 0.00825 0.000001000.00000 158 D79 0.00497 -0.00987 0.000001000.00000 159 D80 0.01342 -0.00142 0.000001000.00000 160 D81 -0.15809 0.10395 0.000001000.00000 161 D82 -0.14963 0.11240 0.000001000.00000 162 D83 -0.00553 -0.02413 0.000001000.00000 163 D84 0.00293 -0.01569 0.000001000.00000 164 D85 0.05204 0.01197 0.000001000.00000 165 D86 0.05284 0.00824 0.000001000.00000 166 D87 0.10154 0.02766 0.000001000.00000 167 D88 0.10234 0.02393 0.000001000.00000 168 D89 0.06986 0.00536 0.000001000.00000 169 D90 0.07066 0.00163 0.000001000.00000 170 D91 0.22976 -0.09620 0.000001000.00000 171 D92 0.23056 -0.09993 0.000001000.00000 172 D93 0.04161 0.01512 0.000001000.00000 173 D94 0.04825 0.02180 0.000001000.00000 174 D95 -0.06762 -0.01284 0.000001000.00000 175 D96 -0.06695 -0.01575 0.000001000.00000 RFO step: Lambda0=2.726653647D-04 Lambda=-1.56421199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.05459115 RMS(Int)= 0.00224011 Iteration 2 RMS(Cart)= 0.00257883 RMS(Int)= 0.00072147 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00072146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07611 0.00012 0.00000 0.00117 0.00117 2.07728 R2 2.63778 -0.00304 0.00000 -0.00153 -0.00163 2.63615 R3 2.64727 -0.00008 0.00000 -0.01402 -0.01407 2.63320 R4 2.07762 0.00004 0.00000 0.00009 0.00009 2.07772 R5 2.63877 0.00321 0.00000 -0.00454 -0.00458 2.63419 R6 2.08161 -0.00052 0.00000 0.00069 0.00069 2.08230 R7 2.81780 -0.00006 0.00000 -0.00561 -0.00533 2.81247 R8 4.08217 -0.00285 0.00000 -0.00658 -0.00742 4.07476 R9 2.08383 0.00021 0.00000 0.00042 0.00042 2.08425 R10 2.81829 0.00080 0.00000 -0.00361 -0.00396 2.81432 R11 4.06315 -0.00312 0.00000 0.03546 0.03601 4.09916 R12 2.12856 -0.00018 0.00000 0.00011 0.00011 2.12867 R13 2.11953 0.00016 0.00000 0.00261 0.00261 2.12214 R14 2.87600 -0.00059 0.00000 0.00180 0.00263 2.87863 R15 2.13015 -0.00247 0.00000 -0.00260 -0.00190 2.12825 R16 2.12313 0.00007 0.00000 0.00365 0.00365 2.12677 R17 5.04785 0.00039 0.00000 0.16697 0.16694 5.21479 R18 2.06888 -0.00100 0.00000 -0.00362 -0.00362 2.06526 R19 2.66892 0.00661 0.00000 0.00034 0.00052 2.66945 R20 2.81645 -0.00043 0.00000 -0.00474 -0.00465 2.81180 R21 2.06514 0.00051 0.00000 -0.00079 -0.00079 2.06434 R22 2.81694 -0.00153 0.00000 -0.00719 -0.00675 2.81019 R23 2.30328 -0.00399 0.00000 0.00455 0.00455 2.30783 R24 2.30791 0.00901 0.00000 -0.00038 -0.00038 2.30753 R25 2.72201 -0.01643 0.00000 -0.09806 -0.09887 2.62314 R26 2.58921 0.03352 0.00000 0.16112 0.16050 2.74971 A1 2.10730 -0.00021 0.00000 -0.00443 -0.00410 2.10320 A2 2.11081 -0.00004 0.00000 -0.00018 0.00008 2.11089 A3 2.05487 0.00023 0.00000 0.00428 0.00370 2.05857 A4 2.10382 -0.00032 0.00000 -0.00170 -0.00142 2.10239 A5 2.06171 0.00054 0.00000 0.00069 0.00016 2.06186 A6 2.10415 -0.00019 0.00000 0.00209 0.00236 2.10651 A7 2.11593 -0.00050 0.00000 -0.00980 -0.01000 2.10593 A8 2.04766 -0.00017 0.00000 0.02216 0.02186 2.06952 A9 1.60299 0.00183 0.00000 0.03130 0.03270 1.63569 A10 2.03771 0.00041 0.00000 -0.00535 -0.00484 2.03288 A11 1.69180 -0.00057 0.00000 -0.00456 -0.00478 1.68702 A12 1.79997 -0.00074 0.00000 -0.04434 -0.04606 1.75391 A13 2.09734 0.00019 0.00000 0.00045 0.00047 2.09780 A14 2.11366 -0.00093 0.00000 -0.00858 -0.00881 2.10485 A15 1.60460 0.00026 0.00000 0.00800 0.00875 1.61334 A16 2.00703 0.00062 0.00000 0.00804 0.00832 2.01535 A17 1.73410 -0.00023 0.00000 -0.01442 -0.01392 1.72018 A18 1.71510 0.00021 0.00000 0.00571 0.00434 1.71943 A19 1.86976 -0.00081 0.00000 -0.00197 -0.00107 1.86869 A20 1.93281 0.00014 0.00000 -0.00653 -0.00567 1.92714 A21 1.96019 0.00092 0.00000 0.01169 0.00871 1.96890 A22 1.86904 0.00019 0.00000 -0.00204 -0.00250 1.86653 A23 1.90381 -0.00032 0.00000 -0.00040 0.00010 1.90390 A24 1.92494 -0.00018 0.00000 -0.00132 -0.00008 1.92486 A25 1.97216 -0.00057 0.00000 0.01011 0.00761 1.97977 A26 1.91344 0.00021 0.00000 0.00403 0.00250 1.91594 A27 1.90049 0.00017 0.00000 -0.01472 -0.01335 1.88714 A28 1.90196 0.00054 0.00000 0.01582 0.01868 1.92064 A29 1.91241 0.00027 0.00000 -0.00816 -0.00806 1.90435 A30 1.86005 -0.00062 0.00000 -0.00821 -0.00883 1.85122 A31 1.46490 -0.00063 0.00000 -0.05520 -0.05623 1.40867 A32 1.52931 0.00105 0.00000 -0.00298 -0.00218 1.52713 A33 1.90494 -0.00144 0.00000 -0.00674 -0.00738 1.89756 A34 1.79501 -0.00098 0.00000 -0.03302 -0.03346 1.76155 A35 2.19375 -0.00123 0.00000 0.00380 0.00390 2.19765 A36 2.09432 -0.00197 0.00000 0.00605 0.00519 2.09952 A37 1.85591 0.00363 0.00000 0.01241 0.01239 1.86830 A38 1.84190 0.00015 0.00000 0.00406 0.00400 1.84590 A39 1.60560 0.00031 0.00000 -0.00974 -0.00946 1.59614 A40 1.77873 -0.00103 0.00000 -0.03151 -0.03186 1.74687 A41 1.56666 -0.00033 0.00000 0.03962 0.03807 1.60473 A42 2.39818 0.00030 0.00000 -0.05409 -0.05359 2.34459 A43 1.04408 -0.00071 0.00000 -0.02604 -0.02477 1.01931 A44 2.18124 0.00023 0.00000 0.01336 0.01392 2.19516 A45 1.86686 -0.00011 0.00000 0.00639 0.00642 1.87328 A46 2.09319 0.00015 0.00000 -0.00004 -0.00137 2.09182 A47 1.87895 0.00144 0.00000 0.00027 -0.00057 1.87837 A48 2.35488 0.00239 0.00000 -0.00485 -0.00493 2.34995 A49 1.89496 0.00308 0.00000 0.02372 0.02385 1.91881 A50 2.03333 -0.00547 0.00000 -0.01882 -0.01891 2.01442 A51 2.35096 -0.00338 0.00000 0.00052 0.00019 2.35115 A52 1.92460 -0.00801 0.00000 -0.04333 -0.04270 1.88190 A53 2.00761 0.01140 0.00000 0.04279 0.04246 2.05007 D1 0.05381 -0.00018 0.00000 -0.01641 -0.01646 0.03735 D2 -2.91284 -0.00035 0.00000 -0.02354 -0.02388 -2.93672 D3 3.04379 -0.00032 0.00000 -0.01883 -0.01879 3.02500 D4 0.07714 -0.00049 0.00000 -0.02595 -0.02621 0.05094 D5 0.03743 -0.00037 0.00000 0.00289 0.00285 0.04028 D6 -2.66674 0.00016 0.00000 -0.01383 -0.01444 -2.68118 D7 1.76969 0.00003 0.00000 0.01564 0.01587 1.78557 D8 -2.95224 -0.00022 0.00000 0.00570 0.00557 -2.94667 D9 0.62678 0.00031 0.00000 -0.01102 -0.01172 0.61506 D10 -1.21997 0.00019 0.00000 0.01845 0.01860 -1.20138 D11 2.96565 0.00008 0.00000 -0.01449 -0.01391 2.95174 D12 -0.57485 -0.00012 0.00000 -0.01294 -0.01210 -0.58695 D13 1.18552 0.00015 0.00000 -0.00254 -0.00299 1.18253 D14 -0.00097 -0.00008 0.00000 -0.02122 -0.02095 -0.02191 D15 2.74172 -0.00028 0.00000 -0.01967 -0.01915 2.72258 D16 -1.78109 -0.00001 0.00000 -0.00927 -0.01003 -1.79113 D17 1.27294 -0.00023 0.00000 0.09992 0.10009 1.37303 D18 -2.97771 -0.00040 0.00000 0.09287 0.09351 -2.88421 D19 -0.81708 0.00015 0.00000 0.09480 0.09551 -0.72157 D20 -1.45099 0.00049 0.00000 0.08550 0.08520 -1.36578 D21 0.58155 0.00033 0.00000 0.07845 0.07862 0.66016 D22 2.74218 0.00087 0.00000 0.08038 0.08062 2.82279 D23 3.00211 0.00144 0.00000 0.11875 0.11860 3.12071 D24 -1.24854 0.00127 0.00000 0.11171 0.11201 -1.13653 D25 0.91209 0.00182 0.00000 0.11363 0.11401 1.02610 D26 -1.27510 0.00028 0.00000 -0.01584 -0.01595 -1.29104 D27 0.94385 -0.00093 0.00000 -0.01436 -0.01413 0.92972 D28 2.90936 0.00214 0.00000 -0.01854 -0.01832 2.89104 D29 0.85022 0.00001 0.00000 -0.02119 -0.02118 0.82905 D30 3.06917 -0.00120 0.00000 -0.01971 -0.01936 3.04981 D31 -1.24850 0.00187 0.00000 -0.02389 -0.02355 -1.27206 D32 2.93769 0.00005 0.00000 -0.04048 -0.03937 2.89833 D33 -1.12654 -0.00116 0.00000 -0.03900 -0.03755 -1.16409 D34 0.83897 0.00192 0.00000 -0.04319 -0.04174 0.79722 D35 0.33556 0.00063 0.00000 0.09347 0.09313 0.42869 D36 2.46072 0.00109 0.00000 0.12357 0.12448 2.58520 D37 -1.79368 0.00056 0.00000 0.10764 0.10784 -1.68584 D38 3.09761 0.00038 0.00000 0.09355 0.09338 -3.09220 D39 -1.06042 0.00083 0.00000 0.12364 0.12473 -0.93568 D40 0.96837 0.00030 0.00000 0.10771 0.10809 1.07646 D41 -1.36313 0.00040 0.00000 0.08230 0.08206 -1.28108 D42 0.76203 0.00085 0.00000 0.11240 0.11341 0.87544 D43 2.79081 0.00032 0.00000 0.09647 0.09677 2.88758 D44 -1.14070 0.00037 0.00000 0.00456 0.00457 -1.13613 D45 1.07987 0.00077 0.00000 0.01621 0.01690 1.09676 D46 -3.08849 0.00083 0.00000 0.00826 0.00835 -3.08014 D47 3.03047 0.00015 0.00000 0.00439 0.00422 3.03469 D48 -1.03215 0.00054 0.00000 0.01605 0.01655 -1.01560 D49 1.08268 0.00061 0.00000 0.00810 0.00800 1.09068 D50 0.98543 -0.00051 0.00000 -0.00191 -0.00210 0.98332 D51 -3.07719 -0.00011 0.00000 0.00975 0.01022 -3.06697 D52 -0.96236 -0.00004 0.00000 0.00180 0.00167 -0.96069 D53 0.32633 -0.00104 0.00000 -0.12770 -0.12810 0.19823 D54 -1.80527 -0.00130 0.00000 -0.15099 -0.15044 -1.95571 D55 2.44887 -0.00102 0.00000 -0.14554 -0.14581 2.30306 D56 -1.74375 -0.00038 0.00000 -0.13220 -0.13225 -1.87600 D57 2.40782 -0.00065 0.00000 -0.15550 -0.15458 2.25324 D58 0.37878 -0.00036 0.00000 -0.15005 -0.14995 0.22883 D59 2.49134 -0.00032 0.00000 -0.12872 -0.12922 2.36212 D60 0.35973 -0.00059 0.00000 -0.15202 -0.15156 0.20817 D61 -1.66931 -0.00030 0.00000 -0.14657 -0.14693 -1.81624 D62 -0.58600 -0.00006 0.00000 -0.06536 -0.06356 -0.64956 D63 1.58070 -0.00027 0.00000 -0.03958 -0.03949 1.54121 D64 -2.64020 -0.00002 0.00000 -0.04545 -0.04421 -2.68442 D65 -1.44390 0.00009 0.00000 0.07666 0.07610 -1.36780 D66 1.12875 0.00044 0.00000 0.09481 0.09200 1.22076 D67 2.92167 -0.00014 0.00000 0.08810 0.08762 3.00928 D68 0.11883 0.00100 0.00000 0.00335 0.00327 0.12211 D69 -1.69280 0.00038 0.00000 0.00673 0.00605 -1.68675 D70 2.00356 -0.00013 0.00000 -0.02766 -0.02816 1.97540 D71 1.88623 0.00062 0.00000 -0.00412 -0.00362 1.88261 D72 2.75502 0.00035 0.00000 -0.02052 -0.02115 2.73388 D73 0.07459 0.00000 0.00000 -0.00075 -0.00084 0.07375 D74 -2.51223 -0.00051 0.00000 -0.03513 -0.03505 -2.54729 D75 -1.80634 0.00102 0.00000 0.03825 0.03898 -1.76735 D76 -0.93754 0.00075 0.00000 0.02185 0.02145 -0.91609 D77 2.66521 0.00040 0.00000 0.04162 0.04176 2.70697 D78 0.07839 -0.00011 0.00000 0.00724 0.00755 0.08593 D79 1.07730 0.00029 0.00000 0.00448 0.00505 1.08234 D80 -2.07026 0.00073 0.00000 0.01509 0.01593 -2.05433 D81 -0.57612 0.00018 0.00000 0.02610 0.02630 -0.54982 D82 2.55951 0.00062 0.00000 0.03671 0.03718 2.59670 D83 3.07864 -0.00033 0.00000 -0.01234 -0.01275 3.06589 D84 -0.06892 0.00011 0.00000 -0.00172 -0.00186 -0.07078 D85 -1.28108 0.00013 0.00000 -0.02368 -0.02357 -1.30465 D86 1.86448 0.00021 0.00000 -0.01552 -0.01544 1.84904 D87 -1.82259 -0.00021 0.00000 0.01614 0.01537 -1.80722 D88 1.32297 -0.00013 0.00000 0.02430 0.02350 1.34647 D89 3.07321 0.00042 0.00000 -0.01756 -0.01723 3.05598 D90 -0.06442 0.00051 0.00000 -0.00940 -0.00910 -0.07352 D91 0.45294 -0.00009 0.00000 -0.05480 -0.05462 0.39832 D92 -2.68468 -0.00001 0.00000 -0.04665 -0.04650 -2.73118 D93 0.02927 -0.00008 0.00000 -0.00558 -0.00530 0.02398 D94 -3.11704 0.00029 0.00000 0.00284 0.00330 -3.11374 D95 0.02025 -0.00010 0.00000 0.00943 0.00914 0.02939 D96 -3.11823 -0.00001 0.00000 0.01589 0.01572 -3.10252 Item Value Threshold Converged? Maximum Force 0.033521 0.000450 NO RMS Force 0.003306 0.000300 NO Maximum Displacement 0.306333 0.001800 NO RMS Displacement 0.055133 0.001200 NO Predicted change in Energy=-1.078508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252378 -0.753190 0.193573 2 1 0 -1.968814 -1.163277 -0.532303 3 6 0 -0.784375 0.554661 0.065112 4 1 0 -1.153465 1.201786 -0.743504 5 6 0 -0.648625 -1.572298 1.145512 6 1 0 -0.850212 -2.655454 1.163883 7 6 0 0.298342 0.945574 0.851248 8 1 0 0.809653 1.902847 0.654637 9 6 0 -0.189978 -0.961007 2.422616 10 1 0 -1.100781 -0.830158 3.072377 11 1 0 0.501552 -1.659846 2.965303 12 6 0 0.477958 0.393368 2.222653 13 1 0 1.575720 0.321754 2.463831 14 1 0 0.045322 1.129426 2.955906 15 6 0 1.217511 -1.683465 0.070956 16 1 0 0.717180 -2.353248 -0.632935 17 6 0 1.660112 -0.370894 -0.206040 18 1 0 1.503195 0.172000 -1.140913 19 8 0 2.149334 -3.271960 1.764341 20 8 0 3.718616 0.757722 0.657869 21 8 0 3.125298 -1.324587 1.405530 22 6 0 2.115729 -2.234007 1.121707 23 6 0 2.902165 -0.146980 0.580470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099249 0.000000 3 C 1.394992 2.170509 0.000000 4 H 2.170214 2.510563 1.099481 0.000000 5 C 1.393428 2.173766 2.389486 3.393934 0.000000 6 H 2.172981 2.520895 3.393592 4.313744 1.101908 7 C 2.392293 3.391380 1.393951 2.171778 2.706107 8 H 3.393978 4.304628 2.169348 2.510003 3.800548 9 C 2.478005 3.454955 2.865027 3.953517 1.488297 10 H 2.883819 3.722655 3.325879 4.323484 2.113770 11 H 3.403055 4.310746 3.868948 4.968226 2.154579 12 C 2.902727 3.999952 2.504892 3.480397 2.508638 13 H 3.782554 4.872972 3.373151 4.302314 3.205169 14 H 3.585910 4.634742 3.061934 3.889468 3.325417 15 C 2.642120 3.284385 3.002797 3.822244 2.156268 16 H 2.668794 2.939510 3.346322 4.018683 2.374485 17 C 2.964531 3.728729 2.627868 3.267783 2.932632 18 H 3.198440 3.769379 2.614174 2.876845 3.591747 19 O 4.514771 5.165293 5.112441 6.100178 3.331723 20 O 5.216245 6.119935 4.546375 5.089029 4.973890 21 O 4.578142 5.452632 4.540246 5.413753 3.790972 22 C 3.794522 4.534942 4.159767 5.096206 2.842548 23 C 4.216326 5.098780 3.787937 4.474395 3.867675 6 7 8 9 10 6 H 0.000000 7 C 3.792666 0.000000 8 H 4.877765 1.102935 0.000000 9 C 2.211666 2.518472 3.510936 0.000000 10 H 2.652704 3.169256 4.118803 1.126443 0.000000 11 H 2.462440 3.361359 4.257568 1.122987 1.807573 12 C 3.490035 1.489276 2.201640 1.523304 2.170591 13 H 4.054476 2.149714 2.521883 2.182857 2.976724 14 H 4.282364 2.127771 2.545235 2.170178 2.273122 15 C 2.532732 2.892330 3.656319 2.834303 3.887305 16 H 2.403456 3.641490 4.447555 3.478170 4.399332 17 C 3.660277 2.169184 2.575644 3.268164 4.310623 18 H 4.341095 2.453323 2.588597 4.104787 5.053397 19 O 3.120561 4.695477 5.459379 3.353537 4.270434 20 O 5.725382 3.430883 3.126242 4.620115 5.619412 21 O 4.199319 3.667770 4.042571 3.486791 4.569747 22 C 2.996030 3.672299 4.363204 2.937546 4.015201 23 C 4.551169 2.836704 2.930170 3.690188 4.764442 11 12 13 14 15 11 H 0.000000 12 C 2.183523 0.000000 13 H 2.309123 1.126222 0.000000 14 H 2.826353 1.125441 1.799053 0.000000 15 C 2.981677 3.080580 3.142462 4.196346 0.000000 16 H 3.670779 3.969321 4.181231 5.045810 1.092888 17 C 3.614011 2.807157 2.759545 3.854401 1.412610 18 H 4.606513 3.523306 3.608582 4.452638 2.234500 19 O 2.599309 4.054402 3.705820 5.021842 2.501832 20 O 4.638791 3.617065 2.836118 4.348819 3.543922 21 O 3.070722 3.259979 2.496323 4.232269 2.355745 22 C 2.516759 3.285951 2.936805 4.354716 1.487941 23 C 3.706634 2.977501 2.350790 3.928544 2.336332 16 17 18 19 20 16 H 0.000000 17 C 2.236312 0.000000 18 H 2.693091 1.092403 0.000000 19 O 2.939733 3.540893 4.551797 0.000000 20 O 4.511422 2.501509 2.913207 4.463772 0.000000 21 O 3.318512 2.377700 3.369772 2.207604 2.290640 22 C 2.246982 2.332743 3.359095 1.221251 3.425615 23 C 3.333787 1.487088 2.240987 3.425464 1.221093 21 22 23 21 O 0.000000 22 C 1.388104 0.000000 23 C 1.455084 2.295017 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369709 -0.330420 -0.769120 2 1 0 -3.020476 -0.674102 -1.585657 3 6 0 -2.203678 1.032394 -0.521785 4 1 0 -2.749222 1.777624 -1.118336 5 6 0 -1.550123 -1.223475 -0.081826 6 1 0 -1.511316 -2.286346 -0.369922 7 6 0 -1.188338 1.423412 0.349586 8 1 0 -0.908142 2.486875 0.433277 9 6 0 -1.162880 -0.901050 1.318572 10 1 0 -2.042087 -1.161153 1.972952 11 1 0 -0.306951 -1.549353 1.647492 12 6 0 -0.816092 0.569633 1.511670 13 1 0 0.283044 0.681593 1.730170 14 1 0 -1.355388 0.959277 2.419389 15 6 0 0.231895 -0.614510 -1.132097 16 1 0 -0.150829 -1.158770 -1.999108 17 6 0 0.363724 0.787938 -1.026145 18 1 0 0.040366 1.517889 -1.771770 19 8 0 1.579675 -2.357783 0.052660 20 8 0 2.175021 2.065369 0.133563 21 8 0 2.089442 -0.220066 0.261985 22 6 0 1.286012 -1.217854 -0.272573 23 6 0 1.570504 1.058315 -0.200307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235742 0.8772711 0.6708484 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 470.2925885157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.001843 -0.006463 -0.009308 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) = -0.472980924769E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002426952 0.001918980 -0.002593695 2 1 -0.000098618 -0.000030970 -0.000165057 3 6 -0.001603180 0.000057061 -0.001169462 4 1 0.000264717 -0.000027911 -0.000274892 5 6 0.002573541 -0.002930166 0.000586417 6 1 -0.000790778 0.000003164 0.000853101 7 6 0.003199058 0.001318803 -0.000105146 8 1 0.000236661 -0.000368332 -0.000452936 9 6 0.001428009 0.001446670 0.000384324 10 1 0.000538380 -0.000446992 0.000559683 11 1 0.000451819 0.000268686 -0.000104941 12 6 0.000122007 -0.000460590 0.001993412 13 1 -0.001526031 0.000197555 0.001132555 14 1 -0.000486062 0.000051122 -0.000417207 15 6 -0.004036862 0.000902481 0.000450609 16 1 0.000703747 -0.000041593 -0.000968232 17 6 0.002414396 -0.001511850 0.001464252 18 1 -0.000075299 0.000094691 -0.000258819 19 8 -0.002209939 -0.006319548 0.001070734 20 8 -0.005256562 -0.011758928 0.003461224 21 8 0.007823675 0.036457605 -0.013945134 22 6 -0.003575034 -0.004198455 -0.002696509 23 6 0.002329307 -0.014621484 0.011195718 ------------------------------------------------------------------- Cartesian Forces: Max 0.036457605 RMS 0.005752575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028066765 RMS 0.002853411 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10849 -0.00384 0.00611 0.00796 0.00930 Eigenvalues --- 0.01036 0.01139 0.01381 0.01576 0.01659 Eigenvalues --- 0.02236 0.02321 0.02399 0.02852 0.03021 Eigenvalues --- 0.03264 0.03405 0.03549 0.03905 0.04242 Eigenvalues --- 0.04462 0.04663 0.04875 0.05171 0.05368 Eigenvalues --- 0.06588 0.06727 0.07074 0.08383 0.08710 Eigenvalues --- 0.09328 0.10013 0.10577 0.10827 0.11549 Eigenvalues --- 0.13124 0.14491 0.14736 0.15128 0.21487 Eigenvalues --- 0.23570 0.26621 0.28518 0.29122 0.32739 Eigenvalues --- 0.34023 0.35409 0.35846 0.37552 0.39061 Eigenvalues --- 0.39607 0.40036 0.40147 0.40678 0.41255 Eigenvalues --- 0.42339 0.42537 0.44243 0.45239 0.50761 Eigenvalues --- 0.61277 0.94453 0.960171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51745 0.50594 0.17100 -0.16931 -0.16075 D9 R19 D72 D35 D71 1 -0.14616 -0.14503 -0.13860 -0.13645 -0.12583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 -0.00044 -0.00222 -0.10849 2 R2 -0.05087 0.17100 -0.00362 -0.00384 3 R3 0.06464 -0.16075 0.00020 0.00611 4 R4 -0.00268 0.00055 0.00001 0.00796 5 R5 0.04621 -0.16931 0.00060 0.00930 6 R6 -0.00290 -0.00364 0.00076 0.01036 7 R7 -0.00129 -0.02027 -0.00058 0.01139 8 R8 -0.19534 0.51745 0.00010 0.01381 9 R9 -0.00299 0.00150 0.00033 0.01576 10 R10 0.01893 -0.04080 -0.00014 0.01659 11 R11 -0.21044 0.50594 -0.00008 0.02236 12 R12 -0.00512 0.00503 -0.00058 0.02321 13 R13 -0.00481 0.00054 -0.00087 0.02399 14 R14 0.00945 0.02262 0.00066 0.02852 15 R15 0.00324 0.01585 -0.00074 0.03021 16 R16 -0.00503 0.00242 -0.00017 0.03264 17 R17 0.18735 0.01349 0.00038 0.03405 18 R18 -0.00208 -0.01748 -0.00017 0.03549 19 R19 0.05176 -0.14503 -0.00048 0.03905 20 R20 0.00507 0.02631 0.00035 0.04242 21 R21 -0.00203 -0.02080 0.00029 0.04462 22 R22 0.00393 0.02440 -0.00037 0.04663 23 R23 0.00337 -0.00128 -0.00030 0.04875 24 R24 0.00339 -0.00022 -0.00021 0.05171 25 R25 0.00031 0.00623 0.00051 0.05368 26 R26 -0.00002 -0.00278 -0.00005 0.06588 27 A1 0.00627 -0.04146 0.00000 0.06727 28 A2 0.00479 0.02716 0.00060 0.07074 29 A3 -0.00962 0.01811 0.00076 0.08383 30 A4 0.01348 -0.04118 0.00064 0.08710 31 A5 -0.02575 0.01495 0.00099 0.09328 32 A6 0.01373 0.02814 -0.00051 0.10013 33 A7 -0.01415 0.01589 0.00025 0.10577 34 A8 -0.04519 0.03136 -0.00168 0.10827 35 A9 0.06205 -0.02263 -0.00140 0.11549 36 A10 -0.00123 0.00925 -0.00253 0.13124 37 A11 0.01920 -0.02836 -0.00041 0.14491 38 A12 0.06670 -0.08800 0.00048 0.14736 39 A13 -0.01251 0.00819 -0.00064 0.15128 40 A14 -0.02647 0.03422 -0.00069 0.21487 41 A15 0.05497 -0.00385 0.00186 0.23570 42 A16 -0.01317 0.00330 0.01323 0.26621 43 A17 -0.00453 -0.00839 0.00644 0.28518 44 A18 0.08514 -0.10774 0.01800 0.29122 45 A19 -0.01016 -0.00752 0.00364 0.32739 46 A20 0.01785 -0.00143 -0.01272 0.34023 47 A21 -0.01474 0.02011 0.01348 0.35409 48 A22 0.00105 -0.00249 -0.00804 0.35846 49 A23 0.00494 -0.02965 -0.00084 0.37552 50 A24 0.00141 0.01837 0.00486 0.39061 51 A25 -0.01785 0.01423 -0.00132 0.39607 52 A26 -0.01247 0.03655 -0.00114 0.40036 53 A27 0.02254 -0.03932 -0.00009 0.40147 54 A28 0.01784 0.00717 0.00205 0.40678 55 A29 -0.00481 -0.02379 0.00044 0.41255 56 A30 -0.00429 0.00303 -0.00126 0.42339 57 A31 -0.07588 0.07577 0.00045 0.42537 58 A32 0.14759 -0.09476 0.00194 0.44243 59 A33 0.00341 -0.01838 0.00073 0.45239 60 A34 -0.01484 -0.00374 0.00725 0.50761 61 A35 -0.05419 0.03865 -0.00234 0.61277 62 A36 -0.00916 0.00514 0.00925 0.94453 63 A37 -0.01251 0.01908 -0.01550 0.96017 64 A38 -0.00346 0.00086 0.000001000.00000 65 A39 0.17010 -0.09184 0.000001000.00000 66 A40 -0.02297 0.00123 0.000001000.00000 67 A41 0.03276 0.01994 0.000001000.00000 68 A42 0.10632 -0.10437 0.000001000.00000 69 A43 -0.03097 0.01563 0.000001000.00000 70 A44 -0.04354 0.03387 0.000001000.00000 71 A45 -0.00553 0.01660 0.000001000.00000 72 A46 -0.03499 -0.00021 0.000001000.00000 73 A47 -0.00066 -0.02254 0.000001000.00000 74 A48 -0.01405 0.00165 0.000001000.00000 75 A49 0.01261 -0.00919 0.000001000.00000 76 A50 0.00141 0.00751 0.000001000.00000 77 A51 -0.01259 -0.00241 0.000001000.00000 78 A52 0.01074 -0.00457 0.000001000.00000 79 A53 0.00185 0.00702 0.000001000.00000 80 D1 -0.07723 0.01882 0.000001000.00000 81 D2 -0.08825 0.00318 0.000001000.00000 82 D3 -0.06641 0.04908 0.000001000.00000 83 D4 -0.07743 0.03344 0.000001000.00000 84 D5 0.02793 0.03088 0.000001000.00000 85 D6 0.18996 -0.12210 0.000001000.00000 86 D7 0.08615 -0.01362 0.000001000.00000 87 D8 0.01693 0.00682 0.000001000.00000 88 D9 0.17896 -0.14616 0.000001000.00000 89 D10 0.07515 -0.03767 0.000001000.00000 90 D11 0.04829 -0.02164 0.000001000.00000 91 D12 -0.10670 0.11235 0.000001000.00000 92 D13 0.02250 -0.01083 0.000001000.00000 93 D14 0.03729 -0.03038 0.000001000.00000 94 D15 -0.11770 0.10360 0.000001000.00000 95 D16 0.01149 -0.01958 0.000001000.00000 96 D17 -0.10290 0.07942 0.000001000.00000 97 D18 -0.09804 0.07146 0.000001000.00000 98 D19 -0.09347 0.10911 0.000001000.00000 99 D20 0.05494 -0.06853 0.000001000.00000 100 D21 0.05980 -0.07650 0.000001000.00000 101 D22 0.06437 -0.03884 0.000001000.00000 102 D23 -0.00384 0.01021 0.000001000.00000 103 D24 0.00102 0.00225 0.000001000.00000 104 D25 0.00558 0.03990 0.000001000.00000 105 D26 0.02126 -0.01546 0.000001000.00000 106 D27 0.02161 -0.01482 0.000001000.00000 107 D28 0.00228 -0.00168 0.000001000.00000 108 D29 0.02066 -0.00748 0.000001000.00000 109 D30 0.02102 -0.00684 0.000001000.00000 110 D31 0.00168 0.00630 0.000001000.00000 111 D32 0.04023 -0.02618 0.000001000.00000 112 D33 0.04059 -0.02554 0.000001000.00000 113 D34 0.02126 -0.01240 0.000001000.00000 114 D35 0.17862 -0.13645 0.000001000.00000 115 D36 0.17962 -0.08912 0.000001000.00000 116 D37 0.18035 -0.08780 0.000001000.00000 117 D38 0.03092 -0.00783 0.000001000.00000 118 D39 0.03191 0.03949 0.000001000.00000 119 D40 0.03264 0.04082 0.000001000.00000 120 D41 0.06706 -0.07330 0.000001000.00000 121 D42 0.06805 -0.02598 0.000001000.00000 122 D43 0.06878 -0.02465 0.000001000.00000 123 D44 0.02546 0.00559 0.000001000.00000 124 D45 0.04226 0.00733 0.000001000.00000 125 D46 0.04105 -0.01310 0.000001000.00000 126 D47 0.02781 -0.00082 0.000001000.00000 127 D48 0.04461 0.00092 0.000001000.00000 128 D49 0.04340 -0.01951 0.000001000.00000 129 D50 0.02155 0.02451 0.000001000.00000 130 D51 0.03835 0.02626 0.000001000.00000 131 D52 0.03714 0.00583 0.000001000.00000 132 D53 -0.06988 0.03175 0.000001000.00000 133 D54 -0.05422 -0.03179 0.000001000.00000 134 D55 -0.05634 -0.02580 0.000001000.00000 135 D56 -0.05123 0.04846 0.000001000.00000 136 D57 -0.03557 -0.01508 0.000001000.00000 137 D58 -0.03769 -0.00909 0.000001000.00000 138 D59 -0.05624 0.05844 0.000001000.00000 139 D60 -0.04058 -0.00510 0.000001000.00000 140 D61 -0.04270 0.00089 0.000001000.00000 141 D62 0.02341 -0.07816 0.000001000.00000 142 D63 0.00438 -0.02920 0.000001000.00000 143 D64 0.00551 -0.05195 0.000001000.00000 144 D65 0.05691 -0.00774 0.000001000.00000 145 D66 0.20071 -0.06832 0.000001000.00000 146 D67 0.07891 -0.01191 0.000001000.00000 147 D68 -0.03976 -0.00411 0.000001000.00000 148 D69 -0.24079 0.10043 0.000001000.00000 149 D70 -0.06893 0.00400 0.000001000.00000 150 D71 0.13248 -0.12583 0.000001000.00000 151 D72 0.12383 -0.13860 0.000001000.00000 152 D73 -0.06855 -0.02130 0.000001000.00000 153 D74 0.10331 -0.11773 0.000001000.00000 154 D75 -0.01857 -0.00058 0.000001000.00000 155 D76 -0.02723 -0.01335 0.000001000.00000 156 D77 -0.21961 0.10395 0.000001000.00000 157 D78 -0.04774 0.00752 0.000001000.00000 158 D79 0.00103 -0.00896 0.000001000.00000 159 D80 0.00840 -0.00078 0.000001000.00000 160 D81 -0.16225 0.10398 0.000001000.00000 161 D82 -0.15488 0.11216 0.000001000.00000 162 D83 -0.00575 -0.02419 0.000001000.00000 163 D84 0.00163 -0.01601 0.000001000.00000 164 D85 0.06159 0.01268 0.000001000.00000 165 D86 0.06079 0.00855 0.000001000.00000 166 D87 0.10794 0.02628 0.000001000.00000 167 D88 0.10714 0.02214 0.000001000.00000 168 D89 0.07618 0.00621 0.000001000.00000 169 D90 0.07538 0.00207 0.000001000.00000 170 D91 0.23969 -0.09509 0.000001000.00000 171 D92 0.23889 -0.09923 0.000001000.00000 172 D93 0.04635 0.01564 0.000001000.00000 173 D94 0.05222 0.02209 0.000001000.00000 174 D95 -0.07381 -0.01368 0.000001000.00000 175 D96 -0.07432 -0.01694 0.000001000.00000 RFO step: Lambda0=4.535695895D-05 Lambda=-7.48842321D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.06089771 RMS(Int)= 0.00296958 Iteration 2 RMS(Cart)= 0.00347291 RMS(Int)= 0.00093780 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00093778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07728 0.00018 0.00000 0.00046 0.00046 2.07774 R2 2.63615 0.00068 0.00000 0.00553 0.00562 2.64177 R3 2.63320 0.00405 0.00000 0.00635 0.00629 2.63949 R4 2.07772 0.00010 0.00000 0.00016 0.00016 2.07788 R5 2.63419 0.00253 0.00000 0.00367 0.00381 2.63799 R6 2.08230 0.00016 0.00000 -0.00012 -0.00012 2.08219 R7 2.81247 0.00178 0.00000 0.00199 0.00250 2.81498 R8 4.07476 -0.00043 0.00000 -0.01123 -0.01211 4.06264 R9 2.08425 -0.00013 0.00000 -0.00069 -0.00069 2.08356 R10 2.81432 0.00131 0.00000 -0.00224 -0.00269 2.81163 R11 4.09916 -0.00102 0.00000 0.03251 0.03306 4.13222 R12 2.12867 -0.00016 0.00000 -0.00062 -0.00062 2.12805 R13 2.12214 0.00006 0.00000 0.00342 0.00342 2.12555 R14 2.87863 -0.00129 0.00000 0.00320 0.00413 2.88276 R15 2.12825 -0.00133 0.00000 -0.00149 -0.00049 2.12776 R16 2.12677 -0.00005 0.00000 0.00290 0.00290 2.12967 R17 5.21479 0.00084 0.00000 0.20207 0.20180 5.41658 R18 2.06526 0.00033 0.00000 0.00074 0.00074 2.06600 R19 2.66945 -0.00200 0.00000 -0.01413 -0.01452 2.65492 R20 2.81180 -0.00041 0.00000 0.00294 0.00290 2.81470 R21 2.06434 0.00028 0.00000 -0.00044 -0.00044 2.06390 R22 2.81019 -0.00207 0.00000 -0.00578 -0.00540 2.80479 R23 2.30783 0.00587 0.00000 0.00147 0.00147 2.30930 R24 2.30753 -0.01201 0.00000 -0.00582 -0.00582 2.30171 R25 2.62314 0.01306 0.00000 0.06110 0.06048 2.68362 R26 2.74971 -0.02807 0.00000 -0.11064 -0.11098 2.63873 A1 2.10320 0.00040 0.00000 -0.00031 0.00023 2.10343 A2 2.11089 0.00043 0.00000 -0.00305 -0.00262 2.10827 A3 2.05857 -0.00086 0.00000 0.00200 0.00100 2.05957 A4 2.10239 0.00006 0.00000 -0.00022 0.00020 2.10260 A5 2.06186 -0.00005 0.00000 -0.00089 -0.00164 2.06022 A6 2.10651 -0.00002 0.00000 0.00112 0.00152 2.10802 A7 2.10593 0.00024 0.00000 -0.00836 -0.00856 2.09737 A8 2.06952 -0.00001 0.00000 0.02573 0.02473 2.09425 A9 1.63569 -0.00035 0.00000 0.02303 0.02470 1.66039 A10 2.03288 -0.00028 0.00000 -0.00844 -0.00736 2.02552 A11 1.68702 0.00061 0.00000 0.00834 0.00783 1.69485 A12 1.75391 -0.00009 0.00000 -0.05450 -0.05600 1.69792 A13 2.09780 -0.00016 0.00000 -0.00061 -0.00061 2.09719 A14 2.10485 0.00017 0.00000 -0.00354 -0.00400 2.10084 A15 1.61334 -0.00034 0.00000 -0.00134 -0.00042 1.61292 A16 2.01535 0.00004 0.00000 0.01079 0.01114 2.02650 A17 1.72018 0.00018 0.00000 -0.02280 -0.02231 1.69786 A18 1.71943 0.00003 0.00000 0.00611 0.00455 1.72398 A19 1.86869 -0.00011 0.00000 0.00603 0.00744 1.87614 A20 1.92714 0.00026 0.00000 -0.00774 -0.00653 1.92061 A21 1.96890 0.00037 0.00000 0.01367 0.00920 1.97810 A22 1.86653 -0.00008 0.00000 -0.01105 -0.01171 1.85483 A23 1.90390 0.00008 0.00000 0.00247 0.00311 1.90701 A24 1.92486 -0.00053 0.00000 -0.00426 -0.00240 1.92247 A25 1.97977 0.00033 0.00000 0.00529 0.00172 1.98148 A26 1.91594 0.00015 0.00000 0.00805 0.00672 1.92266 A27 1.88714 -0.00015 0.00000 -0.01639 -0.01473 1.87241 A28 1.92064 -0.00078 0.00000 0.00787 0.01174 1.93238 A29 1.90435 0.00031 0.00000 -0.00550 -0.00538 1.89898 A30 1.85122 0.00014 0.00000 -0.00027 -0.00115 1.85007 A31 1.40867 -0.00020 0.00000 -0.07062 -0.07169 1.33698 A32 1.52713 0.00026 0.00000 0.01090 0.01175 1.53889 A33 1.89756 0.00025 0.00000 -0.00792 -0.00886 1.88870 A34 1.76155 0.00121 0.00000 0.01428 0.01422 1.77577 A35 2.19765 0.00059 0.00000 0.00487 0.00563 2.20328 A36 2.09952 0.00118 0.00000 -0.01549 -0.01604 2.08347 A37 1.86830 -0.00246 0.00000 0.00111 0.00084 1.86913 A38 1.84590 0.00083 0.00000 0.01335 0.01344 1.85934 A39 1.59614 -0.00049 0.00000 -0.02161 -0.02146 1.57468 A40 1.74687 -0.00039 0.00000 -0.02205 -0.02259 1.72428 A41 1.60473 0.00028 0.00000 0.04914 0.04683 1.65156 A42 2.34459 -0.00032 0.00000 -0.06896 -0.06797 2.27661 A43 1.01931 -0.00037 0.00000 -0.01981 -0.01777 1.00154 A44 2.19516 0.00011 0.00000 0.01538 0.01634 2.21150 A45 1.87328 -0.00048 0.00000 -0.00650 -0.00699 1.86629 A46 2.09182 0.00042 0.00000 0.00717 0.00628 2.09810 A47 1.87837 0.00111 0.00000 0.00399 0.00319 1.88157 A48 2.34995 -0.00166 0.00000 -0.00233 -0.00222 2.34773 A49 1.91881 -0.00436 0.00000 -0.02447 -0.02471 1.89410 A50 2.01442 0.00602 0.00000 0.02682 0.02693 2.04135 A51 2.35115 0.00355 0.00000 0.01371 0.01351 2.36466 A52 1.88190 0.00628 0.00000 0.02978 0.03016 1.91207 A53 2.05007 -0.00983 0.00000 -0.04355 -0.04374 2.00633 D1 0.03735 -0.00023 0.00000 -0.02446 -0.02449 0.01286 D2 -2.93672 -0.00013 0.00000 -0.02466 -0.02514 -2.96187 D3 3.02500 -0.00049 0.00000 -0.03460 -0.03448 2.99052 D4 0.05094 -0.00040 0.00000 -0.03480 -0.03514 0.01579 D5 0.04028 -0.00041 0.00000 -0.01389 -0.01388 0.02640 D6 -2.68118 -0.00019 0.00000 -0.03588 -0.03667 -2.71785 D7 1.78557 0.00012 0.00000 0.00862 0.00882 1.79439 D8 -2.94667 -0.00015 0.00000 -0.00395 -0.00412 -2.95078 D9 0.61506 0.00007 0.00000 -0.02595 -0.02691 0.58815 D10 -1.20138 0.00039 0.00000 0.01855 0.01858 -1.18279 D11 2.95174 -0.00018 0.00000 -0.02704 -0.02620 2.92554 D12 -0.58695 -0.00001 0.00000 -0.00528 -0.00424 -0.59119 D13 1.18253 -0.00016 0.00000 0.00050 0.00018 1.18271 D14 -0.02191 -0.00009 0.00000 -0.02710 -0.02673 -0.04864 D15 2.72258 0.00008 0.00000 -0.00534 -0.00477 2.71780 D16 -1.79113 -0.00006 0.00000 0.00044 -0.00035 -1.79148 D17 1.37303 0.00031 0.00000 0.14321 0.14347 1.51650 D18 -2.88421 0.00029 0.00000 0.12943 0.13032 -2.75388 D19 -0.72157 0.00006 0.00000 0.12799 0.12893 -0.59264 D20 -1.36578 0.00040 0.00000 0.12256 0.12228 -1.24351 D21 0.66016 0.00038 0.00000 0.10877 0.10913 0.76929 D22 2.82279 0.00015 0.00000 0.10734 0.10774 2.93054 D23 3.12071 -0.00017 0.00000 0.14563 0.14545 -3.01702 D24 -1.13653 -0.00018 0.00000 0.13185 0.13231 -1.00423 D25 1.02610 -0.00041 0.00000 0.13041 0.13092 1.15702 D26 -1.29104 0.00004 0.00000 -0.00978 -0.01011 -1.30116 D27 0.92972 0.00083 0.00000 -0.00188 -0.00130 0.92842 D28 2.89104 -0.00129 0.00000 0.00297 0.00280 2.89384 D29 0.82905 0.00031 0.00000 -0.01299 -0.01290 0.81615 D30 3.04981 0.00110 0.00000 -0.00508 -0.00409 3.04572 D31 -1.27206 -0.00102 0.00000 -0.00023 0.00001 -1.27204 D32 2.89833 0.00016 0.00000 -0.03224 -0.03096 2.86736 D33 -1.16409 0.00095 0.00000 -0.02433 -0.02215 -1.18625 D34 0.79722 -0.00117 0.00000 -0.01949 -0.01805 0.77918 D35 0.42869 0.00061 0.00000 0.10832 0.10780 0.53649 D36 2.58520 -0.00006 0.00000 0.12851 0.12969 2.71489 D37 -1.68584 0.00010 0.00000 0.12342 0.12372 -1.56212 D38 -3.09220 0.00073 0.00000 0.12682 0.12652 -2.96567 D39 -0.93568 0.00006 0.00000 0.14700 0.14841 -0.78727 D40 1.07646 0.00022 0.00000 0.14191 0.14244 1.21890 D41 -1.28108 0.00096 0.00000 0.10697 0.10645 -1.17463 D42 0.87544 0.00029 0.00000 0.12715 0.12833 1.00377 D43 2.88758 0.00045 0.00000 0.12206 0.12237 3.00995 D44 -1.13613 -0.00024 0.00000 0.00707 0.00695 -1.12918 D45 1.09676 -0.00009 0.00000 0.01872 0.01959 1.11636 D46 -3.08014 0.00018 0.00000 0.01830 0.01906 -3.06108 D47 3.03469 -0.00003 0.00000 0.01116 0.01061 3.04530 D48 -1.01560 0.00011 0.00000 0.02281 0.02326 -0.99234 D49 1.09068 0.00038 0.00000 0.02238 0.02272 1.11340 D50 0.98332 -0.00012 0.00000 0.00405 0.00342 0.98674 D51 -3.06697 0.00002 0.00000 0.01570 0.01607 -3.05090 D52 -0.96069 0.00029 0.00000 0.01528 0.01553 -0.94516 D53 0.19823 -0.00045 0.00000 -0.15806 -0.15829 0.03994 D54 -1.95571 -0.00029 0.00000 -0.17839 -0.17751 -2.13322 D55 2.30306 -0.00020 0.00000 -0.17934 -0.17962 2.12345 D56 -1.87600 -0.00060 0.00000 -0.17583 -0.17567 -2.05168 D57 2.25324 -0.00044 0.00000 -0.19617 -0.19489 2.05835 D58 0.22883 -0.00035 0.00000 -0.19712 -0.19700 0.03183 D59 2.36212 -0.00025 0.00000 -0.16143 -0.16194 2.20017 D60 0.20817 -0.00009 0.00000 -0.18176 -0.18116 0.02701 D61 -1.81624 0.00000 0.00000 -0.18271 -0.18327 -1.99951 D62 -0.64956 0.00011 0.00000 -0.06525 -0.06296 -0.71252 D63 1.54121 0.00009 0.00000 -0.04730 -0.04746 1.49375 D64 -2.68442 0.00013 0.00000 -0.04988 -0.04838 -2.73280 D65 -1.36780 -0.00055 0.00000 0.07705 0.07597 -1.29182 D66 1.22076 -0.00030 0.00000 0.09079 0.08756 1.30832 D67 3.00928 0.00013 0.00000 0.11267 0.11175 3.12103 D68 0.12211 -0.00036 0.00000 -0.00703 -0.00718 0.11493 D69 -1.68675 -0.00044 0.00000 0.00347 0.00253 -1.68422 D70 1.97540 -0.00065 0.00000 -0.02871 -0.02969 1.94571 D71 1.88261 0.00047 0.00000 0.00342 0.00401 1.88662 D72 2.73388 0.00039 0.00000 -0.01544 -0.01609 2.71779 D73 0.07375 0.00038 0.00000 0.01392 0.01372 0.08747 D74 -2.54729 0.00018 0.00000 -0.01826 -0.01851 -2.56579 D75 -1.76735 -0.00071 0.00000 -0.02041 -0.01991 -1.78727 D76 -0.91609 -0.00079 0.00000 -0.03926 -0.04001 -0.95610 D77 2.70697 -0.00080 0.00000 -0.00990 -0.01021 2.69676 D78 0.08593 -0.00100 0.00000 -0.04208 -0.04243 0.04351 D79 1.08234 0.00074 0.00000 0.06005 0.06065 1.14299 D80 -2.05433 0.00111 0.00000 0.05578 0.05628 -1.99805 D81 -0.54982 -0.00056 0.00000 0.04221 0.04230 -0.50751 D82 2.59670 -0.00018 0.00000 0.03794 0.03794 2.63464 D83 3.06589 0.00066 0.00000 0.05769 0.05717 3.12306 D84 -0.07078 0.00104 0.00000 0.05342 0.05281 -0.01797 D85 -1.30465 0.00058 0.00000 0.01441 0.01475 -1.28989 D86 1.84904 0.00095 0.00000 0.02112 0.02123 1.87027 D87 -1.80722 0.00049 0.00000 0.06794 0.06698 -1.74024 D88 1.34647 0.00087 0.00000 0.07465 0.07346 1.41992 D89 3.05598 -0.00002 0.00000 0.01059 0.01099 3.06697 D90 -0.07352 0.00035 0.00000 0.01730 0.01747 -0.05605 D91 0.39832 -0.00013 0.00000 -0.02257 -0.02265 0.37567 D92 -2.73118 0.00025 0.00000 -0.01586 -0.01617 -2.74735 D93 0.02398 -0.00053 0.00000 -0.04138 -0.04105 -0.01707 D94 -3.11374 -0.00022 0.00000 -0.04468 -0.04448 3.12497 D95 0.02939 0.00004 0.00000 0.01514 0.01510 0.04449 D96 -3.10252 0.00026 0.00000 0.02016 0.01977 -3.08274 Item Value Threshold Converged? Maximum Force 0.028067 0.000450 NO RMS Force 0.002853 0.000300 NO Maximum Displacement 0.316972 0.001800 NO RMS Displacement 0.061270 0.001200 NO Predicted change in Energy=-6.484768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274873 -0.725363 0.197021 2 1 0 -2.010558 -1.130587 -0.512519 3 6 0 -0.786293 0.575862 0.047331 4 1 0 -1.141290 1.213577 -0.775069 5 6 0 -0.660184 -1.552282 1.140047 6 1 0 -0.889997 -2.629599 1.165369 7 6 0 0.298550 0.964239 0.835367 8 1 0 0.840888 1.897412 0.610157 9 6 0 -0.114488 -0.969966 2.397862 10 1 0 -0.953570 -0.938517 3.148252 11 1 0 0.669286 -1.651347 2.829811 12 6 0 0.452159 0.434829 2.217333 13 1 0 1.533553 0.471209 2.528869 14 1 0 -0.093932 1.138313 2.907961 15 6 0 1.203224 -1.702670 0.078454 16 1 0 0.707951 -2.377670 -0.624638 17 6 0 1.657140 -0.402226 -0.198346 18 1 0 1.516737 0.154315 -1.127530 19 8 0 2.153843 -3.328273 1.727058 20 8 0 3.692974 0.708001 0.743704 21 8 0 3.094515 -1.300090 1.434996 22 6 0 2.102519 -2.267211 1.123012 23 6 0 2.870904 -0.183186 0.627327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099494 0.000000 3 C 1.397964 2.173529 0.000000 4 H 2.173084 2.513895 1.099566 0.000000 5 C 1.396759 2.175387 2.395606 3.398398 0.000000 6 H 2.170701 2.513564 3.396431 4.312592 1.101847 7 C 2.395392 3.396627 1.395966 2.174584 2.710143 8 H 3.395007 4.308123 2.170480 2.513068 3.799261 9 C 2.500005 3.477240 2.892387 3.986186 1.489623 10 H 2.976312 3.815148 3.455001 4.478749 2.120299 11 H 3.401292 4.315545 3.849853 4.947842 2.152350 12 C 2.900059 3.995947 2.502511 3.478505 2.519218 13 H 3.841427 4.937258 3.398628 4.315311 3.291781 14 H 3.495297 4.530016 2.996484 3.829795 3.268862 15 C 2.666487 3.317367 3.025038 3.837935 2.149858 16 H 2.708659 2.993005 3.377522 4.042199 2.380582 17 C 2.976144 3.752496 2.643365 3.282474 2.912716 18 H 3.212687 3.804080 2.619532 2.882945 3.576781 19 O 4.568616 5.214189 5.167993 6.143854 3.378976 20 O 5.199317 6.122808 4.535000 5.092385 4.920970 21 O 4.577603 5.466563 4.528298 5.398606 3.774700 22 C 3.826426 4.569932 4.193493 5.122586 2.853759 23 C 4.203164 5.101519 3.779899 4.473853 3.821765 6 7 8 9 10 6 H 0.000000 7 C 3.799634 0.000000 8 H 4.878324 1.102570 0.000000 9 C 2.207903 2.520543 3.511479 0.000000 10 H 2.606842 3.246185 4.207671 1.126114 0.000000 11 H 2.481674 3.310067 4.189272 1.124795 1.800887 12 C 3.506954 1.487851 2.207549 1.525493 2.174572 13 H 4.165061 2.153198 2.489035 2.193214 2.925191 14 H 4.226997 2.116598 2.594228 2.169207 2.260517 15 C 2.534197 2.916120 3.657128 2.766383 3.828753 16 H 2.412681 3.669820 4.451821 3.434173 4.366521 17 C 3.648125 2.186677 2.570657 3.193946 4.278216 18 H 4.335888 2.448045 2.552394 4.043920 5.057569 19 O 3.173106 4.760555 5.502645 3.340197 4.169741 20 O 5.685155 3.405315 3.093044 4.477564 5.484819 21 O 4.209112 3.647487 3.997901 3.366570 4.410553 22 C 3.014676 3.712049 4.381645 2.867614 3.899578 23 C 4.518716 2.824336 2.906914 3.558986 4.642433 11 12 13 14 15 11 H 0.000000 12 C 2.185041 0.000000 13 H 2.311442 1.125963 0.000000 14 H 2.893235 1.126974 1.799290 0.000000 15 C 2.803157 3.115735 3.292324 4.214250 0.000000 16 H 3.530192 4.006542 4.329242 5.048208 1.093279 17 C 3.421388 2.826331 2.866333 3.884411 1.404924 18 H 4.431606 3.521381 3.670144 4.455074 2.236309 19 O 2.496408 4.158971 3.932394 5.137841 2.502830 20 O 4.365897 3.570586 2.811758 4.382902 3.528845 21 O 2.819686 3.256385 2.602049 4.275702 2.362045 22 C 2.312274 3.349962 3.130351 4.428096 1.489476 23 C 3.442899 2.959796 2.415078 3.967102 2.321906 16 17 18 19 20 16 H 0.000000 17 C 2.232725 0.000000 18 H 2.705177 1.092169 0.000000 19 O 2.919713 3.537746 4.547856 0.000000 20 O 4.506005 2.502935 2.923028 4.430284 0.000000 21 O 3.331509 2.353723 3.342336 2.254704 2.206461 22 C 2.238593 2.328630 3.357360 1.222031 3.394894 23 C 3.325889 1.484230 2.242141 3.408101 1.218014 21 22 23 21 O 0.000000 22 C 1.420110 0.000000 23 C 1.396354 2.275802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379795 -0.469353 -0.716535 2 1 0 -3.037250 -0.885396 -1.493418 3 6 0 -2.271772 0.913704 -0.543939 4 1 0 -2.852520 1.601454 -1.175427 5 6 0 -1.488979 -1.288825 -0.019508 6 1 0 -1.419049 -2.361705 -0.260560 7 6 0 -1.268065 1.393410 0.299373 8 1 0 -1.016290 2.466828 0.306092 9 6 0 -1.015071 -0.890418 1.335356 10 1 0 -1.765608 -1.273092 2.082609 11 1 0 -0.043996 -1.406649 1.571326 12 6 0 -0.862441 0.618160 1.502766 13 1 0 0.192017 0.881624 1.796869 14 1 0 -1.516686 0.957041 2.355523 15 6 0 0.250330 -0.656472 -1.113501 16 1 0 -0.103618 -1.257713 -1.955219 17 6 0 0.314577 0.746096 -1.063633 18 1 0 -0.047471 1.443602 -1.822079 19 8 0 1.736835 -2.291303 0.061994 20 8 0 2.050818 2.127721 0.094494 21 8 0 2.072192 -0.071533 0.271388 22 6 0 1.352640 -1.175959 -0.257006 23 6 0 1.490525 1.095479 -0.228160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305261 0.8798068 0.6732532 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 470.9247448626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.015341 -0.004867 -0.026262 Ang= 3.53 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) = -0.489890401413E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 0.002143844 0.000033795 0.002421068 2 1 0.000076939 0.000182116 0.000286824 3 6 0.002053270 -0.001461319 0.002053448 4 1 0.000269834 -0.000186126 0.000022461 5 6 -0.000132680 0.001359714 -0.000973333 6 1 -0.000733258 -0.000182904 0.000797883 7 6 -0.000462517 -0.000801432 -0.003644490 8 1 -0.000357106 0.000144671 0.000593649 9 6 -0.000132525 0.002352839 0.000373946 10 1 0.000192015 0.000391827 -0.000108776 11 1 -0.001315262 0.001162884 0.001571343 12 6 -0.002005353 -0.000283013 0.001715141 13 1 -0.001461801 -0.001268389 -0.000252966 14 1 0.000142224 -0.000119362 -0.000115685 15 6 -0.002614913 -0.005736346 -0.002951429 16 1 -0.000374375 0.000389109 -0.000963173 17 6 0.000005740 0.004480790 -0.002435682 18 1 -0.000436452 -0.000492075 -0.000358170 19 8 0.002454625 0.005786030 -0.002296786 20 8 0.004276703 0.009860124 -0.001221741 21 8 -0.004812246 -0.019493522 0.005634974 22 6 0.004537195 -0.000029275 0.001938824 23 6 -0.001313902 0.003909862 -0.002087329 ------------------------------------------------------------------- Cartesian Forces: Max 0.019493522 RMS 0.003364170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013328494 RMS 0.001877648 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10811 0.00069 0.00696 0.00803 0.00947 Eigenvalues --- 0.01035 0.01137 0.01381 0.01575 0.01655 Eigenvalues --- 0.02237 0.02321 0.02390 0.02853 0.03021 Eigenvalues --- 0.03256 0.03383 0.03542 0.03903 0.04236 Eigenvalues --- 0.04450 0.04649 0.04851 0.05171 0.05351 Eigenvalues --- 0.06575 0.06717 0.07061 0.08315 0.08705 Eigenvalues --- 0.09241 0.09985 0.10549 0.10826 0.11510 Eigenvalues --- 0.13063 0.14467 0.14519 0.15106 0.21551 Eigenvalues --- 0.23525 0.26803 0.28383 0.29323 0.32484 Eigenvalues --- 0.34002 0.35221 0.35881 0.37525 0.39068 Eigenvalues --- 0.39617 0.40039 0.40146 0.40685 0.41257 Eigenvalues --- 0.42327 0.42494 0.44232 0.45174 0.50890 Eigenvalues --- 0.61234 0.94567 0.963781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51826 0.50433 0.17028 -0.16900 -0.16107 D9 R19 D72 D35 D71 1 -0.14725 -0.14376 -0.13738 -0.13594 -0.12761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00341 -0.00043 0.00014 -0.10811 2 R2 -0.04974 0.17028 0.00103 0.00069 3 R3 0.06791 -0.16107 0.00157 0.00696 4 R4 -0.00341 0.00056 0.00063 0.00803 5 R5 0.04689 -0.16900 -0.00153 0.00947 6 R6 -0.00368 -0.00367 0.00099 0.01035 7 R7 0.00143 -0.02235 -0.00043 0.01137 8 R8 -0.20376 0.51826 -0.00042 0.01381 9 R9 -0.00376 0.00150 -0.00010 0.01575 10 R10 0.02006 -0.04151 -0.00072 0.01655 11 R11 -0.22035 0.50433 0.00079 0.02237 12 R12 -0.00648 0.00503 -0.00184 0.02321 13 R13 -0.00633 0.00055 -0.00078 0.02390 14 R14 0.00939 0.02236 0.00074 0.02853 15 R15 0.00553 0.01257 -0.00148 0.03021 16 R16 -0.00658 0.00242 -0.00009 0.03256 17 R17 0.15201 0.01890 0.00038 0.03383 18 R18 -0.00269 -0.01754 0.00073 0.03542 19 R19 0.05156 -0.14376 -0.00111 0.03903 20 R20 0.00603 0.02614 0.00072 0.04236 21 R21 -0.00256 -0.02076 0.00032 0.04450 22 R22 0.00476 0.02478 -0.00166 0.04649 23 R23 0.00420 -0.00136 0.00130 0.04851 24 R24 0.00466 -0.00009 -0.00184 0.05171 25 R25 -0.00101 0.00546 0.00035 0.05351 26 R26 0.00754 -0.00261 -0.00048 0.06575 27 A1 0.00607 -0.04102 -0.00074 0.06717 28 A2 0.00485 0.02726 0.00227 0.07061 29 A3 -0.00897 0.01780 0.00080 0.08315 30 A4 0.01501 -0.04138 0.00498 0.08705 31 A5 -0.02815 0.01490 -0.00173 0.09241 32 A6 0.01486 0.02840 -0.00010 0.09985 33 A7 -0.01455 0.01567 0.00130 0.10549 34 A8 -0.04476 0.02913 -0.00261 0.10826 35 A9 0.05969 -0.02042 0.00034 0.11510 36 A10 0.00131 0.00789 -0.00105 0.13063 37 A11 0.02192 -0.02895 -0.00163 0.14467 38 A12 0.06860 -0.08847 0.00138 0.14519 39 A13 -0.01080 0.00742 0.00159 0.15106 40 A14 -0.02690 0.03499 0.00332 0.21551 41 A15 0.05599 -0.00269 -0.00091 0.23525 42 A16 -0.01279 0.00076 -0.00713 0.26803 43 A17 0.00116 -0.00916 -0.00376 0.28383 44 A18 0.08126 -0.10743 -0.00751 0.29323 45 A19 -0.01030 -0.00689 0.00167 0.32484 46 A20 0.01816 0.00034 0.00552 0.34002 47 A21 -0.01571 0.01658 -0.00494 0.35221 48 A22 0.00237 -0.00328 -0.00741 0.35881 49 A23 0.00479 -0.02780 0.00053 0.37525 50 A24 0.00145 0.01869 -0.00227 0.39068 51 A25 -0.02252 0.01964 0.00167 0.39617 52 A26 -0.01193 0.02977 0.00134 0.40039 53 A27 0.02595 -0.04099 -0.00063 0.40146 54 A28 0.01924 0.00749 -0.00143 0.40685 55 A29 -0.00466 -0.02506 -0.00087 0.41257 56 A30 -0.00462 0.00557 0.00155 0.42327 57 A31 -0.06745 0.07314 -0.00144 0.42494 58 A32 0.14549 -0.09535 -0.00006 0.44232 59 A33 0.00569 -0.01950 -0.00059 0.45174 60 A34 -0.01370 -0.00234 -0.00776 0.50890 61 A35 -0.05689 0.03999 0.00272 0.61234 62 A36 -0.00874 0.00602 -0.00648 0.94567 63 A37 -0.01358 0.01952 0.01290 0.96378 64 A38 -0.00360 0.00071 0.000001000.00000 65 A39 0.16934 -0.09240 0.000001000.00000 66 A40 -0.01887 0.00253 0.000001000.00000 67 A41 0.02899 0.01943 0.000001000.00000 68 A42 0.10889 -0.10221 0.000001000.00000 69 A43 -0.02532 0.01389 0.000001000.00000 70 A44 -0.04333 0.03340 0.000001000.00000 71 A45 -0.00424 0.01587 0.000001000.00000 72 A46 -0.03343 -0.00219 0.000001000.00000 73 A47 -0.00118 -0.02266 0.000001000.00000 74 A48 -0.01641 0.00181 0.000001000.00000 75 A49 0.01480 -0.00901 0.000001000.00000 76 A50 0.00160 0.00719 0.000001000.00000 77 A51 -0.01538 -0.00315 0.000001000.00000 78 A52 0.00890 -0.00355 0.000001000.00000 79 A53 0.00648 0.00676 0.000001000.00000 80 D1 -0.07696 0.01775 0.000001000.00000 81 D2 -0.08984 0.00203 0.000001000.00000 82 D3 -0.06327 0.04805 0.000001000.00000 83 D4 -0.07615 0.03232 0.000001000.00000 84 D5 0.03118 0.02978 0.000001000.00000 85 D6 0.19776 -0.12357 0.000001000.00000 86 D7 0.09038 -0.01345 0.000001000.00000 87 D8 0.01734 0.00611 0.000001000.00000 88 D9 0.18392 -0.14725 0.000001000.00000 89 D10 0.07653 -0.03713 0.000001000.00000 90 D11 0.05490 -0.02200 0.000001000.00000 91 D12 -0.10303 0.11087 0.000001000.00000 92 D13 0.02167 -0.01078 0.000001000.00000 93 D14 0.04198 -0.03080 0.000001000.00000 94 D15 -0.11594 0.10207 0.000001000.00000 95 D16 0.00876 -0.01959 0.000001000.00000 96 D17 -0.11627 0.08022 0.000001000.00000 97 D18 -0.10968 0.07270 0.000001000.00000 98 D19 -0.10535 0.10953 0.000001000.00000 99 D20 0.04665 -0.06852 0.000001000.00000 100 D21 0.05324 -0.07604 0.000001000.00000 101 D22 0.05757 -0.03921 0.000001000.00000 102 D23 -0.01462 0.00905 0.000001000.00000 103 D24 -0.00803 0.00154 0.000001000.00000 104 D25 -0.00370 0.03836 0.000001000.00000 105 D26 0.02550 -0.01545 0.000001000.00000 106 D27 0.02255 -0.01399 0.000001000.00000 107 D28 0.00341 -0.00036 0.000001000.00000 108 D29 0.02655 -0.00874 0.000001000.00000 109 D30 0.02360 -0.00728 0.000001000.00000 110 D31 0.00446 0.00635 0.000001000.00000 111 D32 0.04670 -0.02501 0.000001000.00000 112 D33 0.04375 -0.02355 0.000001000.00000 113 D34 0.02461 -0.00992 0.000001000.00000 114 D35 0.16841 -0.13594 0.000001000.00000 115 D36 0.16761 -0.08790 0.000001000.00000 116 D37 0.17029 -0.08855 0.000001000.00000 117 D38 0.01719 -0.00724 0.000001000.00000 118 D39 0.01640 0.04080 0.000001000.00000 119 D40 0.01907 0.04015 0.000001000.00000 120 D41 0.05871 -0.07520 0.000001000.00000 121 D42 0.05792 -0.02716 0.000001000.00000 122 D43 0.06059 -0.02780 0.000001000.00000 123 D44 0.02775 0.00586 0.000001000.00000 124 D45 0.04536 0.00638 0.000001000.00000 125 D46 0.04041 -0.01242 0.000001000.00000 126 D47 0.02884 -0.00006 0.000001000.00000 127 D48 0.04645 0.00046 0.000001000.00000 128 D49 0.04150 -0.01834 0.000001000.00000 129 D50 0.02341 0.02571 0.000001000.00000 130 D51 0.04103 0.02623 0.000001000.00000 131 D52 0.03607 0.00743 0.000001000.00000 132 D53 -0.05470 0.02887 0.000001000.00000 133 D54 -0.03695 -0.03149 0.000001000.00000 134 D55 -0.03949 -0.02772 0.000001000.00000 135 D56 -0.03476 0.04622 0.000001000.00000 136 D57 -0.01701 -0.01414 0.000001000.00000 137 D58 -0.01954 -0.01036 0.000001000.00000 138 D59 -0.04125 0.05570 0.000001000.00000 139 D60 -0.02349 -0.00466 0.000001000.00000 140 D61 -0.02603 -0.00088 0.000001000.00000 141 D62 0.03541 -0.08677 0.000001000.00000 142 D63 0.01150 -0.03372 0.000001000.00000 143 D64 0.01336 -0.05640 0.000001000.00000 144 D65 0.05399 -0.00915 0.000001000.00000 145 D66 0.18839 -0.06682 0.000001000.00000 146 D67 0.07487 -0.01398 0.000001000.00000 147 D68 -0.04223 -0.00418 0.000001000.00000 148 D69 -0.24473 0.10269 0.000001000.00000 149 D70 -0.06634 0.00508 0.000001000.00000 150 D71 0.12850 -0.12761 0.000001000.00000 151 D72 0.12158 -0.13738 0.000001000.00000 152 D73 -0.07400 -0.02074 0.000001000.00000 153 D74 0.10439 -0.11835 0.000001000.00000 154 D75 -0.02293 -0.00182 0.000001000.00000 155 D76 -0.02985 -0.01159 0.000001000.00000 156 D77 -0.22543 0.10505 0.000001000.00000 157 D78 -0.04704 0.00744 0.000001000.00000 158 D79 -0.00632 -0.00778 0.000001000.00000 159 D80 0.00325 0.00030 0.000001000.00000 160 D81 -0.16711 0.10411 0.000001000.00000 161 D82 -0.15755 0.11219 0.000001000.00000 162 D83 -0.01074 -0.02332 0.000001000.00000 163 D84 -0.00118 -0.01524 0.000001000.00000 164 D85 0.06924 0.01300 0.000001000.00000 165 D86 0.06902 0.00851 0.000001000.00000 166 D87 0.11111 0.02542 0.000001000.00000 167 D88 0.11088 0.02094 0.000001000.00000 168 D89 0.08153 0.00685 0.000001000.00000 169 D90 0.08130 0.00236 0.000001000.00000 170 D91 0.25007 -0.09463 0.000001000.00000 171 D92 0.24984 -0.09911 0.000001000.00000 172 D93 0.05220 0.01650 0.000001000.00000 173 D94 0.05986 0.02296 0.000001000.00000 174 D95 -0.08152 -0.01336 0.000001000.00000 175 D96 -0.08143 -0.01673 0.000001000.00000 RFO step: Lambda0=1.821933467D-07 Lambda=-3.06197404D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04021595 RMS(Int)= 0.00093404 Iteration 2 RMS(Cart)= 0.00108709 RMS(Int)= 0.00029359 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00029359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 -0.00030 0.00000 0.00058 0.00058 2.07832 R2 2.64177 -0.00137 0.00000 -0.00464 -0.00412 2.63765 R3 2.63949 -0.00296 0.00000 -0.01146 -0.01120 2.62829 R4 2.07788 -0.00021 0.00000 -0.00006 -0.00006 2.07781 R5 2.63799 -0.00352 0.00000 -0.00839 -0.00816 2.62983 R6 2.08219 0.00035 0.00000 -0.00199 -0.00199 2.08020 R7 2.81498 0.00094 0.00000 -0.00528 -0.00562 2.80936 R8 4.06264 0.00265 0.00000 0.08775 0.08797 4.15061 R9 2.08356 -0.00017 0.00000 -0.00034 -0.00034 2.08322 R10 2.81163 -0.00011 0.00000 0.00385 0.00379 2.81542 R11 4.13222 -0.00107 0.00000 -0.06544 -0.06594 4.06628 R12 2.12805 -0.00020 0.00000 0.00067 0.00067 2.12871 R13 2.12555 -0.00102 0.00000 -0.00162 -0.00162 2.12394 R14 2.88276 -0.00228 0.00000 -0.01345 -0.01402 2.86875 R15 2.12776 -0.00100 0.00000 -0.00829 -0.00838 2.11939 R16 2.12967 -0.00021 0.00000 0.00028 0.00028 2.12995 R17 5.41658 0.00205 0.00000 0.05947 0.05971 5.47630 R18 2.06600 0.00055 0.00000 -0.00481 -0.00481 2.06118 R19 2.65492 0.00446 0.00000 0.01329 0.01280 2.66772 R20 2.81470 0.00189 0.00000 0.00402 0.00389 2.81859 R21 2.06390 0.00011 0.00000 0.00175 0.00175 2.06565 R22 2.80479 0.00329 0.00000 0.01049 0.01032 2.81511 R23 2.30930 -0.00606 0.00000 -0.00454 -0.00454 2.30477 R24 2.30171 0.00998 0.00000 0.00687 0.00687 2.30858 R25 2.68362 -0.00743 0.00000 -0.03027 -0.02983 2.65378 R26 2.63873 0.01333 0.00000 0.02816 0.02856 2.66729 A1 2.10343 -0.00050 0.00000 -0.00816 -0.00806 2.09536 A2 2.10827 -0.00049 0.00000 -0.00137 -0.00120 2.10707 A3 2.05957 0.00104 0.00000 0.00943 0.00918 2.06876 A4 2.10260 -0.00009 0.00000 -0.00093 -0.00076 2.10184 A5 2.06022 0.00043 0.00000 -0.00209 -0.00238 2.05784 A6 2.10802 -0.00028 0.00000 0.00212 0.00220 2.11022 A7 2.09737 0.00046 0.00000 0.00265 0.00294 2.10031 A8 2.09425 -0.00111 0.00000 -0.01283 -0.01289 2.08136 A9 1.66039 -0.00123 0.00000 -0.01895 -0.01899 1.64139 A10 2.02552 0.00033 0.00000 0.00843 0.00815 2.03367 A11 1.69485 -0.00005 0.00000 0.00326 0.00334 1.69818 A12 1.69792 0.00216 0.00000 0.02089 0.02083 1.71875 A13 2.09719 0.00074 0.00000 0.01225 0.01239 2.10958 A14 2.10084 -0.00110 0.00000 -0.02923 -0.02976 2.07108 A15 1.61292 -0.00063 0.00000 0.02023 0.02057 1.63349 A16 2.02650 0.00019 0.00000 0.00631 0.00628 2.03278 A17 1.69786 -0.00059 0.00000 -0.02260 -0.02268 1.67518 A18 1.72398 0.00172 0.00000 0.03112 0.03142 1.75541 A19 1.87614 0.00061 0.00000 0.00057 0.00064 1.87678 A20 1.92061 0.00086 0.00000 0.01966 0.01979 1.94039 A21 1.97810 -0.00067 0.00000 -0.00458 -0.00485 1.97324 A22 1.85483 -0.00054 0.00000 -0.01722 -0.01725 1.83757 A23 1.90701 -0.00018 0.00000 0.00856 0.00888 1.91589 A24 1.92247 -0.00007 0.00000 -0.00773 -0.00787 1.91460 A25 1.98148 0.00104 0.00000 0.01192 0.01199 1.99347 A26 1.92266 -0.00081 0.00000 0.00933 0.00985 1.93251 A27 1.87241 -0.00008 0.00000 -0.01013 -0.01026 1.86215 A28 1.93238 -0.00029 0.00000 -0.02241 -0.02329 1.90909 A29 1.89898 -0.00064 0.00000 -0.00262 -0.00224 1.89673 A30 1.85007 0.00077 0.00000 0.01442 0.01462 1.86469 A31 1.33698 0.00047 0.00000 -0.01904 -0.01950 1.31748 A32 1.53889 0.00146 0.00000 -0.01070 -0.01044 1.52845 A33 1.88870 -0.00173 0.00000 -0.01995 -0.02019 1.86851 A34 1.77577 0.00074 0.00000 0.01120 0.01134 1.78711 A35 2.20328 0.00006 0.00000 0.01973 0.01944 2.22273 A36 2.08347 -0.00012 0.00000 0.00489 0.00514 2.08861 A37 1.86913 -0.00020 0.00000 -0.01260 -0.01281 1.85632 A38 1.85934 0.00028 0.00000 0.01910 0.01863 1.87797 A39 1.57468 -0.00039 0.00000 0.00574 0.00611 1.58079 A40 1.72428 0.00015 0.00000 -0.01495 -0.01475 1.70953 A41 1.65156 0.00012 0.00000 0.01912 0.01926 1.67082 A42 2.27661 -0.00062 0.00000 0.00126 0.00113 2.27774 A43 1.00154 0.00107 0.00000 -0.00925 -0.00906 0.99248 A44 2.21150 -0.00010 0.00000 -0.01264 -0.01291 2.19859 A45 1.86629 0.00012 0.00000 0.00666 0.00678 1.87307 A46 2.09810 -0.00002 0.00000 0.00023 0.00031 2.09842 A47 1.88157 0.00066 0.00000 0.00010 0.00010 1.88166 A48 2.34773 0.00162 0.00000 0.00681 0.00700 2.35473 A49 1.89410 0.00299 0.00000 0.01899 0.01840 1.91250 A50 2.04135 -0.00461 0.00000 -0.02580 -0.02560 2.01575 A51 2.36466 -0.00291 0.00000 -0.01521 -0.01494 2.34973 A52 1.91207 -0.00353 0.00000 -0.01150 -0.01208 1.89999 A53 2.00633 0.00643 0.00000 0.02659 0.02687 2.03320 D1 0.01286 -0.00003 0.00000 -0.00127 -0.00113 0.01173 D2 -2.96187 -0.00041 0.00000 0.00461 0.00485 -2.95702 D3 2.99052 0.00028 0.00000 -0.00206 -0.00177 2.98875 D4 0.01579 -0.00010 0.00000 0.00383 0.00421 0.02000 D5 0.02640 -0.00006 0.00000 0.01207 0.01210 0.03850 D6 -2.71785 0.00078 0.00000 0.01521 0.01540 -2.70245 D7 1.79439 -0.00078 0.00000 0.00488 0.00501 1.79940 D8 -2.95078 -0.00037 0.00000 0.01351 0.01341 -2.93738 D9 0.58815 0.00047 0.00000 0.01665 0.01670 0.60486 D10 -1.18279 -0.00108 0.00000 0.00632 0.00631 -1.17648 D11 2.92554 0.00047 0.00000 -0.00173 -0.00168 2.92387 D12 -0.59119 -0.00002 0.00000 -0.03315 -0.03278 -0.62398 D13 1.18271 0.00142 0.00000 0.01077 0.01053 1.19324 D14 -0.04864 0.00007 0.00000 0.00449 0.00463 -0.04402 D15 2.71780 -0.00043 0.00000 -0.02694 -0.02648 2.69133 D16 -1.79148 0.00102 0.00000 0.01699 0.01683 -1.77465 D17 1.51650 -0.00035 0.00000 0.01178 0.01175 1.52825 D18 -2.75388 -0.00020 0.00000 0.00194 0.00195 -2.75194 D19 -0.59264 -0.00012 0.00000 0.00350 0.00320 -0.58944 D20 -1.24351 0.00041 0.00000 0.01582 0.01584 -1.22767 D21 0.76929 0.00056 0.00000 0.00598 0.00603 0.77533 D22 2.93054 0.00064 0.00000 0.00753 0.00729 2.93782 D23 -3.01702 -0.00074 0.00000 -0.00081 -0.00113 -3.01816 D24 -1.00423 -0.00060 0.00000 -0.01065 -0.01094 -1.01516 D25 1.15702 -0.00052 0.00000 -0.00910 -0.00968 1.14734 D26 -1.30116 0.00008 0.00000 0.01808 0.01761 -1.28355 D27 0.92842 0.00034 0.00000 0.03082 0.03039 0.95881 D28 2.89384 -0.00018 0.00000 0.01452 0.01378 2.90762 D29 0.81615 0.00029 0.00000 0.01759 0.01745 0.83360 D30 3.04572 0.00055 0.00000 0.03032 0.03024 3.07596 D31 -1.27204 0.00003 0.00000 0.01403 0.01363 -1.25841 D32 2.86736 0.00107 0.00000 0.03128 0.03112 2.89849 D33 -1.18625 0.00133 0.00000 0.04401 0.04390 -1.14234 D34 0.77918 0.00081 0.00000 0.02772 0.02729 0.80647 D35 0.53649 -0.00008 0.00000 0.04975 0.04961 0.58610 D36 2.71489 -0.00032 0.00000 0.03636 0.03550 2.75039 D37 -1.56212 0.00013 0.00000 0.05265 0.05218 -1.50994 D38 -2.96567 -0.00042 0.00000 0.02118 0.02157 -2.94410 D39 -0.78727 -0.00066 0.00000 0.00779 0.00746 -0.77981 D40 1.21890 -0.00021 0.00000 0.02408 0.02414 1.24304 D41 -1.17463 -0.00012 0.00000 0.01369 0.01432 -1.16031 D42 1.00377 -0.00036 0.00000 0.00030 0.00021 1.00398 D43 3.00995 0.00009 0.00000 0.01659 0.01689 3.02683 D44 -1.12918 0.00061 0.00000 0.03411 0.03409 -1.09509 D45 1.11636 0.00042 0.00000 0.02741 0.02733 1.14369 D46 -3.06108 0.00035 0.00000 0.02724 0.02731 -3.03377 D47 3.04530 0.00005 0.00000 0.02098 0.02104 3.06635 D48 -0.99234 -0.00015 0.00000 0.01427 0.01429 -0.97806 D49 1.11340 -0.00022 0.00000 0.01411 0.01427 1.12767 D50 0.98674 -0.00040 0.00000 0.01287 0.01331 1.00005 D51 -3.05090 -0.00059 0.00000 0.00616 0.00655 -3.04435 D52 -0.94516 -0.00066 0.00000 0.00600 0.00653 -0.93862 D53 0.03994 0.00020 0.00000 -0.03288 -0.03287 0.00708 D54 -2.13322 0.00071 0.00000 -0.03665 -0.03650 -2.16972 D55 2.12345 0.00032 0.00000 -0.03989 -0.03980 2.08365 D56 -2.05168 -0.00001 0.00000 -0.03660 -0.03670 -2.08838 D57 2.05835 0.00050 0.00000 -0.04037 -0.04034 2.01801 D58 0.03183 0.00011 0.00000 -0.04361 -0.04363 -0.01180 D59 2.20017 0.00079 0.00000 -0.01635 -0.01651 2.18366 D60 0.02701 0.00130 0.00000 -0.02012 -0.02014 0.00687 D61 -1.99951 0.00091 0.00000 -0.02336 -0.02344 -2.02294 D62 -0.71252 0.00108 0.00000 0.02323 0.02315 -0.68938 D63 1.49375 0.00161 0.00000 0.02914 0.02873 1.52248 D64 -2.73280 0.00115 0.00000 0.02263 0.02215 -2.71065 D65 -1.29182 -0.00045 0.00000 -0.01531 -0.01469 -1.30651 D66 1.30832 -0.00142 0.00000 -0.00506 -0.00464 1.30368 D67 3.12103 -0.00040 0.00000 -0.01197 -0.01125 3.10978 D68 0.11493 -0.00086 0.00000 -0.04013 -0.03983 0.07510 D69 -1.68422 -0.00052 0.00000 -0.05770 -0.05710 -1.74132 D70 1.94571 -0.00053 0.00000 -0.04669 -0.04621 1.89949 D71 1.88662 -0.00030 0.00000 -0.06106 -0.06128 1.82534 D72 2.71779 -0.00112 0.00000 -0.06317 -0.06346 2.65432 D73 0.08747 0.00004 0.00000 -0.07863 -0.07855 0.00892 D74 -2.56579 0.00003 0.00000 -0.06762 -0.06766 -2.63345 D75 -1.78727 -0.00085 0.00000 -0.03843 -0.03843 -1.82570 D76 -0.95610 -0.00167 0.00000 -0.04055 -0.04062 -0.99672 D77 2.69676 -0.00052 0.00000 -0.05600 -0.05570 2.64106 D78 0.04351 -0.00053 0.00000 -0.04500 -0.04481 -0.00131 D79 1.14299 0.00181 0.00000 0.09310 0.09343 1.23642 D80 -1.99805 0.00206 0.00000 0.06921 0.06962 -1.92842 D81 -0.50751 -0.00030 0.00000 0.09792 0.09776 -0.40975 D82 2.63464 -0.00006 0.00000 0.07403 0.07396 2.70860 D83 3.12306 0.00014 0.00000 0.07125 0.07126 -3.08886 D84 -0.01797 0.00039 0.00000 0.04736 0.04746 0.02949 D85 -1.28989 0.00055 0.00000 0.03748 0.03707 -1.25282 D86 1.87027 0.00112 0.00000 0.04567 0.04537 1.91564 D87 -1.74024 0.00061 0.00000 0.03657 0.03685 -1.70339 D88 1.41992 0.00118 0.00000 0.04476 0.04514 1.46507 D89 3.06697 0.00015 0.00000 0.02068 0.02074 3.08772 D90 -0.05605 0.00073 0.00000 0.02887 0.02904 -0.02701 D91 0.37567 0.00018 0.00000 0.03531 0.03548 0.41115 D92 -2.74735 0.00075 0.00000 0.04350 0.04377 -2.70357 D93 -0.01707 0.00001 0.00000 -0.02922 -0.02941 -0.04648 D94 3.12497 0.00020 0.00000 -0.04834 -0.04809 3.07688 D95 0.04449 -0.00041 0.00000 0.00098 0.00085 0.04534 D96 -3.08274 0.00012 0.00000 0.00772 0.00785 -3.07489 Item Value Threshold Converged? Maximum Force 0.013328 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.250781 0.001800 NO RMS Displacement 0.040216 0.001200 NO Predicted change in Energy=-1.759203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275674 -0.724089 0.226523 2 1 0 -2.024104 -1.125979 -0.471973 3 6 0 -0.774104 0.566098 0.047463 4 1 0 -1.130401 1.191685 -0.783598 5 6 0 -0.670678 -1.546939 1.170617 6 1 0 -0.908368 -2.621188 1.205783 7 6 0 0.324381 0.949632 0.810951 8 1 0 0.885792 1.868004 0.572877 9 6 0 -0.128987 -0.945750 2.417723 10 1 0 -0.966911 -0.911812 3.169826 11 1 0 0.656176 -1.604914 2.878441 12 6 0 0.431722 0.449646 2.210295 13 1 0 1.496383 0.479003 2.561674 14 1 0 -0.145459 1.170301 2.856763 15 6 0 1.209921 -1.713847 0.048257 16 1 0 0.683653 -2.370691 -0.645497 17 6 0 1.665240 -0.399851 -0.194612 18 1 0 1.546242 0.158915 -1.126533 19 8 0 2.250335 -3.389610 1.594351 20 8 0 3.654974 0.738181 0.812580 21 8 0 3.090848 -1.339704 1.434873 22 6 0 2.135995 -2.298992 1.060518 23 6 0 2.862081 -0.179329 0.664528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099800 0.000000 3 C 1.395786 2.166896 0.000000 4 H 2.170631 2.503473 1.099532 0.000000 5 C 1.390833 2.169578 2.395224 3.395639 0.000000 6 H 2.166298 2.509060 3.393895 4.306383 1.100792 7 C 2.388111 3.386655 1.391647 2.171996 2.711525 8 H 3.392763 4.303851 2.173999 2.522393 3.800228 9 C 2.483019 3.460389 2.884440 3.977426 1.486650 10 H 2.965402 3.798188 3.459848 4.481182 2.118485 11 H 3.397141 4.317239 3.843622 4.941999 2.163462 12 C 2.868486 3.963362 2.478996 3.457492 2.506506 13 H 3.818987 4.916585 3.388798 4.312627 3.276528 14 H 3.432821 4.459001 2.941500 3.771312 3.240730 15 C 2.681339 3.327934 3.022334 3.822461 2.196407 16 H 2.703827 2.985191 3.351116 4.000049 2.410612 17 C 2.988554 3.770337 2.634778 3.270397 2.938737 18 H 3.251718 3.850555 2.632122 2.889401 3.619610 19 O 4.626953 5.259710 5.214184 6.170274 3.479555 20 O 5.176194 6.113680 4.497971 5.064905 4.905225 21 O 4.572265 5.463009 4.527123 5.398934 3.776488 22 C 3.849072 4.585947 4.207576 5.123957 2.907770 23 C 4.196383 5.105152 3.762747 4.462808 3.821894 6 7 8 9 10 6 H 0.000000 7 C 3.798199 0.000000 8 H 4.875697 1.102392 0.000000 9 C 2.209824 2.525813 3.514320 0.000000 10 H 2.604392 3.270582 4.231316 1.126467 0.000000 11 H 2.505672 3.303076 4.174866 1.123939 1.788772 12 C 3.497844 1.489857 2.213381 1.518076 2.174958 13 H 4.151198 2.158729 2.501492 2.166211 2.893446 14 H 4.205134 2.110638 2.601231 2.161180 2.260085 15 C 2.578813 2.908608 3.634549 2.827899 3.889222 16 H 2.454489 3.643468 4.414956 3.474789 4.405608 17 C 3.676805 2.151781 2.517885 3.215828 4.302298 18 H 4.381071 2.423225 2.499034 4.072889 5.091277 19 O 3.273967 4.811656 5.527015 3.508784 4.355718 20 O 5.680145 3.337298 3.000388 4.441899 5.444346 21 O 4.205759 3.644678 3.986816 3.389474 4.433797 22 C 3.064809 3.727974 4.377746 2.967055 4.000185 23 C 4.524590 2.781350 2.847049 3.550716 4.634029 11 12 13 14 15 11 H 0.000000 12 C 2.172100 0.000000 13 H 2.269140 1.121530 0.000000 14 H 2.888755 1.127120 1.805717 0.000000 15 C 2.885904 3.156059 3.347822 4.247713 0.000000 16 H 3.606287 4.021607 4.366604 5.048948 1.090732 17 C 3.451672 2.833159 2.897932 3.880063 1.411696 18 H 4.465773 3.530028 3.702406 4.444254 2.236176 19 O 2.715764 4.292625 4.058365 5.303423 2.506202 20 O 4.330204 3.525083 2.790344 4.336899 3.546113 21 O 2.842860 3.297575 2.668275 4.335386 2.366553 22 C 2.444679 3.432426 3.221774 4.524105 1.491536 23 C 3.435072 2.948160 2.428517 3.958874 2.337556 16 17 18 19 20 16 H 0.000000 17 C 2.247448 0.000000 18 H 2.715578 1.093095 0.000000 19 O 2.917122 3.532900 4.526697 0.000000 20 O 4.540905 2.503716 2.922748 4.429767 0.000000 21 O 3.344467 2.360276 3.345515 2.221263 2.241226 22 C 2.241634 2.324586 3.342500 1.219631 3.404877 23 C 3.356156 1.489691 2.248052 3.397751 1.221647 21 22 23 21 O 0.000000 22 C 1.404322 0.000000 23 C 1.411466 2.275298 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356371 -0.583046 -0.695570 2 1 0 -2.998748 -1.058949 -1.450836 3 6 0 -2.283402 0.808590 -0.616562 4 1 0 -2.873855 1.436791 -1.298982 5 6 0 -1.461426 -1.338832 0.054281 6 1 0 -1.359811 -2.420084 -0.125475 7 6 0 -1.297946 1.364155 0.193934 8 1 0 -1.060151 2.439198 0.139114 9 6 0 -1.034331 -0.844918 1.389859 10 1 0 -1.784001 -1.215761 2.144443 11 1 0 -0.054180 -1.301157 1.697085 12 6 0 -0.939122 0.668470 1.461586 13 1 0 0.090170 0.961167 1.797321 14 1 0 -1.656648 1.038347 2.248192 15 6 0 0.291243 -0.697511 -1.103760 16 1 0 -0.062590 -1.342617 -1.908954 17 6 0 0.308247 0.713912 -1.081797 18 1 0 -0.044135 1.372741 -1.879686 19 8 0 1.903262 -2.225495 0.057147 20 8 0 1.930835 2.203893 0.108060 21 8 0 2.070061 -0.024360 0.304518 22 6 0 1.424550 -1.144743 -0.243366 23 6 0 1.443672 1.130258 -0.211942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268520 0.8713818 0.6690503 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 470.1105146799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.015569 0.006153 -0.018556 Ang= 2.86 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) = -0.496650001811E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002348318 -0.001554028 -0.002806603 2 1 -0.000069364 -0.000209637 -0.000112754 3 6 -0.000937843 0.000631601 -0.003605266 4 1 0.000107288 -0.000130245 -0.000312980 5 6 0.000877847 -0.001654903 0.001116563 6 1 0.000169205 -0.000707601 0.000535350 7 6 0.001671446 0.000988808 0.002023330 8 1 -0.000861652 0.000669759 0.001135442 9 6 0.000425974 -0.002665367 0.001756708 10 1 -0.000643649 0.001040084 -0.000521509 11 1 0.000441163 -0.001312734 -0.001487481 12 6 0.000068127 0.003785277 0.002650973 13 1 0.001550816 0.001276319 -0.000014449 14 1 0.001006786 0.000403350 0.000418484 15 6 0.004090565 0.003202220 0.002037972 16 1 -0.000501439 0.000872650 -0.001427719 17 6 -0.001401266 -0.003094007 -0.000369388 18 1 -0.000097267 -0.000222806 0.000045802 19 8 -0.001539821 -0.003493352 0.001286846 20 8 -0.002725318 -0.002727534 0.000836916 21 8 0.002953959 0.006479624 -0.001431609 22 6 -0.004237843 -0.001357982 -0.001149992 23 6 0.002000603 -0.000219498 -0.000604634 ------------------------------------------------------------------- Cartesian Forces: Max 0.006479624 RMS 0.001885226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004579138 RMS 0.001008529 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10804 -0.00129 0.00681 0.00794 0.00894 Eigenvalues --- 0.01126 0.01134 0.01376 0.01588 0.01691 Eigenvalues --- 0.02237 0.02308 0.02445 0.02879 0.03024 Eigenvalues --- 0.03279 0.03399 0.03532 0.03930 0.04288 Eigenvalues --- 0.04453 0.04657 0.04955 0.05160 0.05353 Eigenvalues --- 0.06577 0.06715 0.07307 0.08294 0.08712 Eigenvalues --- 0.09482 0.09988 0.10602 0.10842 0.11515 Eigenvalues --- 0.13032 0.14430 0.14475 0.15091 0.21814 Eigenvalues --- 0.23514 0.27037 0.28616 0.29286 0.32459 Eigenvalues --- 0.33983 0.35176 0.36013 0.37505 0.39075 Eigenvalues --- 0.39631 0.40056 0.40147 0.40691 0.41257 Eigenvalues --- 0.42321 0.42494 0.44224 0.45184 0.51214 Eigenvalues --- 0.61256 0.94690 0.966361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51775 0.50499 0.17054 -0.16949 -0.16032 D9 R19 D72 D35 D71 1 -0.14762 -0.14336 -0.13704 -0.13461 -0.12919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00378 -0.00042 0.00011 -0.10804 2 R2 -0.04883 0.17054 0.00053 -0.00129 3 R3 0.06974 -0.16032 -0.00050 0.00681 4 R4 -0.00375 0.00057 0.00031 0.00794 5 R5 0.04832 -0.16949 -0.00087 0.00894 6 R6 -0.00391 -0.00370 -0.00088 0.01126 7 R7 0.00206 -0.02388 0.00005 0.01134 8 R8 -0.21263 0.51775 -0.00022 0.01376 9 R9 -0.00411 0.00149 0.00047 0.01588 10 R10 0.02199 -0.04355 0.00066 0.01691 11 R11 -0.22149 0.50499 -0.00005 0.02237 12 R12 -0.00716 0.00505 -0.00016 0.02308 13 R13 -0.00684 0.00055 0.00077 0.02445 14 R14 0.01011 0.02183 -0.00054 0.02879 15 R15 0.00585 0.01155 0.00009 0.03024 16 R16 -0.00725 0.00243 -0.00086 0.03279 17 R17 0.13689 0.02136 0.00077 0.03399 18 R18 -0.00263 -0.01760 0.00037 0.03532 19 R19 0.05013 -0.14336 0.00054 0.03930 20 R20 0.00616 0.02642 -0.00105 0.04288 21 R21 -0.00293 -0.02073 0.00071 0.04453 22 R22 0.00410 0.02458 0.00037 0.04657 23 R23 0.00492 -0.00139 -0.00163 0.04955 24 R24 0.00466 -0.00008 0.00024 0.05160 25 R25 0.00225 0.00534 0.00060 0.05353 26 R26 0.00693 -0.00270 0.00004 0.06577 27 A1 0.00712 -0.04181 -0.00025 0.06715 28 A2 0.00560 0.02649 -0.00294 0.07307 29 A3 -0.01060 0.01935 0.00118 0.08294 30 A4 0.01583 -0.04152 -0.00022 0.08712 31 A5 -0.02915 0.01514 0.00358 0.09482 32 A6 0.01526 0.02838 -0.00060 0.09988 33 A7 -0.01409 0.01490 -0.00183 0.10602 34 A8 -0.04580 0.03011 0.00089 0.10842 35 A9 0.06143 -0.02134 -0.00123 0.11515 36 A10 0.00016 0.00884 -0.00058 0.13032 37 A11 0.02175 -0.02762 0.00053 0.14430 38 A12 0.06956 -0.08993 0.00110 0.14475 39 A13 -0.01250 0.00880 0.00087 0.15091 40 A14 -0.02870 0.03785 -0.00376 0.21814 41 A15 0.05699 -0.00485 0.00216 0.23514 42 A16 -0.01396 0.00065 0.00340 0.27037 43 A17 0.00411 -0.00863 0.00467 0.28616 44 A18 0.07894 -0.10784 0.00059 0.29286 45 A19 -0.01043 -0.00657 -0.00003 0.32459 46 A20 0.01776 0.00006 -0.00008 0.33983 47 A21 -0.01672 0.01680 0.00116 0.35176 48 A22 0.00377 -0.00342 0.00297 0.36013 49 A23 0.00482 -0.02789 -0.00013 0.37505 50 A24 0.00201 0.01824 0.00071 0.39075 51 A25 -0.02449 0.02210 -0.00047 0.39631 52 A26 -0.01084 0.02721 -0.00123 0.40056 53 A27 0.02679 -0.04079 0.00031 0.40147 54 A28 0.01875 0.00816 0.00022 0.40691 55 A29 -0.00388 -0.02601 -0.00033 0.41257 56 A30 -0.00520 0.00599 0.00009 0.42321 57 A31 -0.06495 0.07400 0.00062 0.42494 58 A32 0.14385 -0.09520 0.00001 0.44224 59 A33 0.00571 -0.01915 0.00127 0.45184 60 A34 -0.01234 -0.00111 0.00537 0.51214 61 A35 -0.05581 0.03816 0.00166 0.61256 62 A36 -0.00774 0.00527 0.00344 0.94690 63 A37 -0.01287 0.01897 -0.00503 0.96636 64 A38 -0.00518 0.00205 0.000001000.00000 65 A39 0.16965 -0.09350 0.000001000.00000 66 A40 -0.01581 0.00184 0.000001000.00000 67 A41 0.02775 0.02026 0.000001000.00000 68 A42 0.10897 -0.10136 0.000001000.00000 69 A43 -0.02350 0.01199 0.000001000.00000 70 A44 -0.04530 0.03384 0.000001000.00000 71 A45 -0.00486 0.01643 0.000001000.00000 72 A46 -0.03321 -0.00213 0.000001000.00000 73 A47 -0.00132 -0.02250 0.000001000.00000 74 A48 -0.01777 0.00173 0.000001000.00000 75 A49 0.01378 -0.00850 0.000001000.00000 76 A50 0.00420 0.00689 0.000001000.00000 77 A51 -0.01508 -0.00314 0.000001000.00000 78 A52 0.00898 -0.00364 0.000001000.00000 79 A53 0.00611 0.00689 0.000001000.00000 80 D1 -0.07722 0.01775 0.000001000.00000 81 D2 -0.09115 0.00180 0.000001000.00000 82 D3 -0.06225 0.04772 0.000001000.00000 83 D4 -0.07618 0.03176 0.000001000.00000 84 D5 0.03157 0.02981 0.000001000.00000 85 D6 0.20010 -0.12412 0.000001000.00000 86 D7 0.09194 -0.01285 0.000001000.00000 87 D8 0.01637 0.00631 0.000001000.00000 88 D9 0.18489 -0.14762 0.000001000.00000 89 D10 0.07673 -0.03635 0.000001000.00000 90 D11 0.05766 -0.02200 0.000001000.00000 91 D12 -0.09885 0.10972 0.000001000.00000 92 D13 0.01974 -0.01027 0.000001000.00000 93 D14 0.04363 -0.03077 0.000001000.00000 94 D15 -0.11288 0.10094 0.000001000.00000 95 D16 0.00571 -0.01904 0.000001000.00000 96 D17 -0.11990 0.08059 0.000001000.00000 97 D18 -0.11202 0.07277 0.000001000.00000 98 D19 -0.10823 0.10958 0.000001000.00000 99 D20 0.04502 -0.06872 0.000001000.00000 100 D21 0.05290 -0.07654 0.000001000.00000 101 D22 0.05669 -0.03973 0.000001000.00000 102 D23 -0.01789 0.00963 0.000001000.00000 103 D24 -0.01001 0.00181 0.000001000.00000 104 D25 -0.00621 0.03863 0.000001000.00000 105 D26 0.02700 -0.01586 0.000001000.00000 106 D27 0.02028 -0.01303 0.000001000.00000 107 D28 0.00294 0.00062 0.000001000.00000 108 D29 0.02796 -0.00920 0.000001000.00000 109 D30 0.02124 -0.00637 0.000001000.00000 110 D31 0.00390 0.00728 0.000001000.00000 111 D32 0.04901 -0.02692 0.000001000.00000 112 D33 0.04229 -0.02410 0.000001000.00000 113 D34 0.02496 -0.01044 0.000001000.00000 114 D35 0.16234 -0.13461 0.000001000.00000 115 D36 0.16009 -0.08523 0.000001000.00000 116 D37 0.16349 -0.08714 0.000001000.00000 117 D38 0.01316 -0.00723 0.000001000.00000 118 D39 0.01092 0.04216 0.000001000.00000 119 D40 0.01431 0.04024 0.000001000.00000 120 D41 0.05715 -0.07631 0.000001000.00000 121 D42 0.05490 -0.02693 0.000001000.00000 122 D43 0.05829 -0.02884 0.000001000.00000 123 D44 0.02467 0.00844 0.000001000.00000 124 D45 0.04420 0.00707 0.000001000.00000 125 D46 0.03757 -0.01065 0.000001000.00000 126 D47 0.02758 0.00149 0.000001000.00000 127 D48 0.04711 0.00011 0.000001000.00000 128 D49 0.04048 -0.01761 0.000001000.00000 129 D50 0.02363 0.02686 0.000001000.00000 130 D51 0.04316 0.02549 0.000001000.00000 131 D52 0.03654 0.00777 0.000001000.00000 132 D53 -0.04933 0.02858 0.000001000.00000 133 D54 -0.03171 -0.03021 0.000001000.00000 134 D55 -0.03366 -0.02731 0.000001000.00000 135 D56 -0.02836 0.04535 0.000001000.00000 136 D57 -0.01074 -0.01345 0.000001000.00000 137 D58 -0.01269 -0.01054 0.000001000.00000 138 D59 -0.03676 0.05490 0.000001000.00000 139 D60 -0.01913 -0.00389 0.000001000.00000 140 D61 -0.02108 -0.00098 0.000001000.00000 141 D62 0.03499 -0.08584 0.000001000.00000 142 D63 0.00936 -0.03171 0.000001000.00000 143 D64 0.01172 -0.05488 0.000001000.00000 144 D65 0.05483 -0.00924 0.000001000.00000 145 D66 0.19066 -0.06755 0.000001000.00000 146 D67 0.07653 -0.01459 0.000001000.00000 147 D68 -0.04077 -0.00325 0.000001000.00000 148 D69 -0.24013 0.10278 0.000001000.00000 149 D70 -0.06263 0.00637 0.000001000.00000 150 D71 0.13105 -0.12919 0.000001000.00000 151 D72 0.12497 -0.13704 0.000001000.00000 152 D73 -0.06831 -0.02316 0.000001000.00000 153 D74 0.10919 -0.11958 0.000001000.00000 154 D75 -0.02378 -0.00211 0.000001000.00000 155 D76 -0.02986 -0.00995 0.000001000.00000 156 D77 -0.22314 0.10392 0.000001000.00000 157 D78 -0.04564 0.00750 0.000001000.00000 158 D79 -0.01407 -0.00736 0.000001000.00000 159 D80 -0.00172 -0.00016 0.000001000.00000 160 D81 -0.17461 0.10430 0.000001000.00000 161 D82 -0.16226 0.11150 0.000001000.00000 162 D83 -0.01739 -0.02213 0.000001000.00000 163 D84 -0.00505 -0.01493 0.000001000.00000 164 D85 0.06959 0.01432 0.000001000.00000 165 D86 0.06912 0.00939 0.000001000.00000 166 D87 0.11206 0.02542 0.000001000.00000 167 D88 0.11159 0.02050 0.000001000.00000 168 D89 0.08268 0.00692 0.000001000.00000 169 D90 0.08221 0.00200 0.000001000.00000 170 D91 0.25278 -0.09474 0.000001000.00000 171 D92 0.25231 -0.09966 0.000001000.00000 172 D93 0.05646 0.01724 0.000001000.00000 173 D94 0.06578 0.02286 0.000001000.00000 174 D95 -0.08482 -0.01226 0.000001000.00000 175 D96 -0.08481 -0.01603 0.000001000.00000 RFO step: Lambda0=1.068478870D-07 Lambda=-1.72292089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06574292 RMS(Int)= 0.00222156 Iteration 2 RMS(Cart)= 0.00260431 RMS(Int)= 0.00073629 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00073629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 0.00020 0.00000 -0.00034 -0.00034 2.07798 R2 2.63765 0.00172 0.00000 0.00823 0.00942 2.64708 R3 2.62829 0.00255 0.00000 0.00902 0.00946 2.63775 R4 2.07781 0.00013 0.00000 -0.00075 -0.00075 2.07706 R5 2.62983 0.00374 0.00000 0.01883 0.01949 2.64932 R6 2.08020 0.00067 0.00000 0.00109 0.00109 2.08128 R7 2.80936 0.00135 0.00000 -0.00480 -0.00460 2.80476 R8 4.15061 -0.00089 0.00000 0.03061 0.02979 4.18040 R9 2.08322 -0.00013 0.00000 -0.00108 -0.00108 2.08214 R10 2.81542 0.00130 0.00000 0.00713 0.00697 2.82239 R11 4.06628 0.00095 0.00000 -0.03329 -0.03360 4.03268 R12 2.12871 0.00016 0.00000 -0.00024 -0.00024 2.12848 R13 2.12394 0.00047 0.00000 0.00079 0.00079 2.12473 R14 2.86875 0.00390 0.00000 0.01793 0.01812 2.88687 R15 2.11939 0.00060 0.00000 0.00335 0.00475 2.12414 R16 2.12995 -0.00002 0.00000 -0.00064 -0.00064 2.12931 R17 5.47630 0.00086 0.00000 0.14416 0.14390 5.62020 R18 2.06118 0.00062 0.00000 0.00084 0.00084 2.06203 R19 2.66772 -0.00205 0.00000 -0.01805 -0.01930 2.64842 R20 2.81859 -0.00164 0.00000 -0.01983 -0.01978 2.79882 R21 2.06565 -0.00014 0.00000 0.00158 0.00158 2.06723 R22 2.81511 -0.00105 0.00000 0.00265 0.00265 2.81776 R23 2.30477 0.00354 0.00000 0.00300 0.00300 2.30777 R24 2.30858 -0.00372 0.00000 -0.00381 -0.00381 2.30477 R25 2.65378 0.00458 0.00000 0.01848 0.01843 2.67222 R26 2.66729 -0.00259 0.00000 -0.00769 -0.00779 2.65949 A1 2.09536 0.00050 0.00000 0.00829 0.00868 2.10405 A2 2.10707 0.00014 0.00000 0.00196 0.00247 2.10954 A3 2.06876 -0.00065 0.00000 -0.01332 -0.01450 2.05425 A4 2.10184 0.00002 0.00000 0.00101 0.00140 2.10324 A5 2.05784 -0.00024 0.00000 0.00236 0.00150 2.05934 A6 2.11022 0.00023 0.00000 -0.00167 -0.00128 2.10894 A7 2.10031 -0.00069 0.00000 0.00848 0.00878 2.10909 A8 2.08136 0.00107 0.00000 0.01980 0.01873 2.10009 A9 1.64139 -0.00022 0.00000 -0.00859 -0.00786 1.63353 A10 2.03367 -0.00016 0.00000 -0.01213 -0.01222 2.02145 A11 1.69818 0.00040 0.00000 -0.00846 -0.00880 1.68938 A12 1.71875 -0.00075 0.00000 -0.02409 -0.02480 1.69394 A13 2.10958 -0.00044 0.00000 -0.00462 -0.00404 2.10554 A14 2.07108 0.00156 0.00000 0.01757 0.01695 2.08803 A15 1.63349 -0.00100 0.00000 -0.00742 -0.00740 1.62608 A16 2.03278 -0.00096 0.00000 -0.02052 -0.02059 2.01218 A17 1.67518 0.00099 0.00000 0.01199 0.01235 1.68753 A18 1.75541 -0.00038 0.00000 0.01520 0.01476 1.77017 A19 1.87678 0.00006 0.00000 0.00694 0.00826 1.88503 A20 1.94039 -0.00146 0.00000 -0.03723 -0.03751 1.90288 A21 1.97324 0.00055 0.00000 0.02495 0.02323 1.99648 A22 1.83757 0.00078 0.00000 0.01234 0.01223 1.84981 A23 1.91589 -0.00070 0.00000 -0.03149 -0.03189 1.88400 A24 1.91460 0.00077 0.00000 0.02266 0.02446 1.93906 A25 1.99347 -0.00146 0.00000 -0.03404 -0.03591 1.95756 A26 1.93251 -0.00010 0.00000 0.00574 0.00608 1.93859 A27 1.86215 0.00057 0.00000 0.00257 0.00294 1.86509 A28 1.90909 0.00070 0.00000 0.03657 0.03861 1.94770 A29 1.89673 0.00078 0.00000 0.00050 -0.00004 1.89669 A30 1.86469 -0.00042 0.00000 -0.01151 -0.01198 1.85272 A31 1.31748 0.00000 0.00000 -0.05977 -0.06012 1.25736 A32 1.52845 -0.00031 0.00000 -0.00175 -0.00075 1.52770 A33 1.86851 0.00072 0.00000 -0.01349 -0.01474 1.85377 A34 1.78711 -0.00124 0.00000 -0.02447 -0.02451 1.76260 A35 2.22273 -0.00089 0.00000 -0.02097 -0.02148 2.20124 A36 2.08861 -0.00009 0.00000 0.02355 0.02334 2.11195 A37 1.85632 0.00130 0.00000 0.01686 0.01694 1.87326 A38 1.87797 0.00045 0.00000 0.02078 0.02054 1.89851 A39 1.58079 0.00012 0.00000 0.01724 0.01829 1.59908 A40 1.70953 -0.00066 0.00000 0.00425 0.00346 1.71299 A41 1.67082 0.00075 0.00000 0.08306 0.08158 1.75240 A42 2.27774 0.00001 0.00000 -0.04195 -0.04247 2.23527 A43 0.99248 -0.00103 0.00000 -0.01803 -0.01447 0.97801 A44 2.19859 -0.00037 0.00000 -0.01336 -0.01377 2.18482 A45 1.87307 0.00021 0.00000 -0.00412 -0.00403 1.86904 A46 2.09842 0.00019 0.00000 -0.00422 -0.00498 2.09344 A47 1.88166 -0.00023 0.00000 0.00185 0.00167 1.88334 A48 2.35473 -0.00106 0.00000 -0.00077 -0.00096 2.35377 A49 1.91250 -0.00183 0.00000 -0.01288 -0.01310 1.89940 A50 2.01575 0.00289 0.00000 0.01299 0.01285 2.02860 A51 2.34973 0.00053 0.00000 0.00940 0.00931 2.35904 A52 1.89999 0.00055 0.00000 -0.00211 -0.00235 1.89764 A53 2.03320 -0.00107 0.00000 -0.00661 -0.00670 2.02649 D1 0.01173 -0.00015 0.00000 -0.02954 -0.02935 -0.01761 D2 -2.95702 -0.00024 0.00000 -0.04033 -0.03998 -2.99700 D3 2.98875 -0.00020 0.00000 -0.05030 -0.05051 2.93824 D4 0.02000 -0.00029 0.00000 -0.06109 -0.06115 -0.04114 D5 0.03850 -0.00007 0.00000 0.02031 0.02079 0.05929 D6 -2.70245 -0.00065 0.00000 -0.02254 -0.02304 -2.72549 D7 1.79940 0.00014 0.00000 0.00670 0.00719 1.80658 D8 -2.93738 -0.00005 0.00000 0.04061 0.04143 -2.89595 D9 0.60486 -0.00063 0.00000 -0.00224 -0.00240 0.60245 D10 -1.17648 0.00016 0.00000 0.02700 0.02783 -1.14866 D11 2.92387 0.00022 0.00000 0.04698 0.04699 2.97085 D12 -0.62398 0.00046 0.00000 0.02134 0.02138 -0.60260 D13 1.19324 -0.00025 0.00000 0.03819 0.03767 1.23090 D14 -0.04402 0.00016 0.00000 0.03586 0.03604 -0.00797 D15 2.69133 0.00039 0.00000 0.01022 0.01043 2.70176 D16 -1.77465 -0.00031 0.00000 0.02707 0.02672 -1.74793 D17 1.52825 -0.00002 0.00000 0.06840 0.06909 1.59735 D18 -2.75194 0.00018 0.00000 0.06750 0.06858 -2.68336 D19 -0.58944 0.00048 0.00000 0.08745 0.08884 -0.50060 D20 -1.22767 -0.00045 0.00000 0.02285 0.02307 -1.20460 D21 0.77533 -0.00025 0.00000 0.02196 0.02255 0.79788 D22 2.93782 0.00005 0.00000 0.04191 0.04281 2.98063 D23 -3.01816 -0.00045 0.00000 0.04889 0.04923 -2.96893 D24 -1.01516 -0.00025 0.00000 0.04800 0.04871 -0.96645 D25 1.14734 0.00005 0.00000 0.06795 0.06897 1.21630 D26 -1.28355 0.00144 0.00000 0.09421 0.09385 -1.18969 D27 0.95881 0.00051 0.00000 0.06872 0.06824 1.02705 D28 2.90762 0.00169 0.00000 0.07232 0.07189 2.97951 D29 0.83360 0.00075 0.00000 0.09985 0.09999 0.93359 D30 3.07596 -0.00017 0.00000 0.07436 0.07437 -3.13286 D31 -1.25841 0.00101 0.00000 0.07796 0.07802 -1.18039 D32 2.89849 0.00051 0.00000 0.07983 0.08022 2.97870 D33 -1.14234 -0.00041 0.00000 0.05435 0.05460 -1.08774 D34 0.80647 0.00076 0.00000 0.05794 0.05825 0.86472 D35 0.58610 -0.00050 0.00000 0.06722 0.06635 0.65245 D36 2.75039 -0.00075 0.00000 0.09472 0.09504 2.84544 D37 -1.50994 -0.00098 0.00000 0.08548 0.08562 -1.42432 D38 -2.94410 -0.00019 0.00000 0.04587 0.04530 -2.89881 D39 -0.77981 -0.00044 0.00000 0.07337 0.07399 -0.70582 D40 1.24304 -0.00067 0.00000 0.06413 0.06457 1.30761 D41 -1.16031 0.00046 0.00000 0.06195 0.06118 -1.09913 D42 1.00398 0.00021 0.00000 0.08946 0.08987 1.09385 D43 3.02683 -0.00002 0.00000 0.08021 0.08045 3.10728 D44 -1.09509 -0.00061 0.00000 0.04915 0.04977 -1.04532 D45 1.14369 -0.00084 0.00000 0.04727 0.04850 1.19219 D46 -3.03377 -0.00069 0.00000 0.04629 0.04703 -2.98674 D47 3.06635 -0.00013 0.00000 0.05338 0.05341 3.11976 D48 -0.97806 -0.00037 0.00000 0.05150 0.05214 -0.92591 D49 1.12767 -0.00022 0.00000 0.05052 0.05067 1.17834 D50 1.00005 0.00068 0.00000 0.06817 0.06809 1.06814 D51 -3.04435 0.00044 0.00000 0.06629 0.06682 -2.97753 D52 -0.93862 0.00059 0.00000 0.06532 0.06534 -0.87328 D53 0.00708 -0.00010 0.00000 -0.11506 -0.11457 -0.10749 D54 -2.16972 0.00055 0.00000 -0.12641 -0.12577 -2.29549 D55 2.08365 0.00023 0.00000 -0.13308 -0.13306 1.95059 D56 -2.08838 -0.00005 0.00000 -0.11836 -0.11764 -2.20602 D57 2.01801 0.00060 0.00000 -0.12970 -0.12884 1.88917 D58 -0.01180 0.00029 0.00000 -0.13638 -0.13613 -0.14793 D59 2.18366 -0.00103 0.00000 -0.12824 -0.12762 2.05604 D60 0.00687 -0.00038 0.00000 -0.13959 -0.13882 -0.13195 D61 -2.02294 -0.00069 0.00000 -0.14626 -0.14611 -2.16906 D62 -0.68938 -0.00023 0.00000 -0.02890 -0.02723 -0.71661 D63 1.52248 -0.00167 0.00000 -0.04179 -0.04061 1.48186 D64 -2.71065 -0.00061 0.00000 -0.02842 -0.02705 -2.73770 D65 -1.30651 0.00037 0.00000 0.08505 0.08526 -1.22126 D66 1.30368 0.00100 0.00000 0.14177 0.13871 1.44239 D67 3.10978 0.00052 0.00000 0.14243 0.14256 -3.03084 D68 0.07510 0.00041 0.00000 -0.06624 -0.06620 0.00890 D69 -1.74132 0.00008 0.00000 -0.09969 -0.10041 -1.84173 D70 1.89949 -0.00006 0.00000 -0.05474 -0.05563 1.84387 D71 1.82534 0.00020 0.00000 -0.08925 -0.08833 1.73701 D72 2.65432 0.00059 0.00000 -0.08460 -0.08532 2.56900 D73 0.00892 -0.00014 0.00000 -0.12269 -0.12255 -0.11363 D74 -2.63345 -0.00028 0.00000 -0.07775 -0.07776 -2.71121 D75 -1.82570 0.00096 0.00000 -0.04026 -0.03952 -1.86522 D76 -0.99672 0.00135 0.00000 -0.03562 -0.03651 -1.03323 D77 2.64106 0.00062 0.00000 -0.07370 -0.07373 2.56733 D78 -0.00131 0.00048 0.00000 -0.02876 -0.02895 -0.03025 D79 1.23642 -0.00106 0.00000 0.08581 0.08669 1.32311 D80 -1.92842 -0.00126 0.00000 0.04713 0.04850 -1.87992 D81 -0.40975 0.00006 0.00000 0.09606 0.09651 -0.31324 D82 2.70860 -0.00014 0.00000 0.05738 0.05831 2.76691 D83 -3.08886 -0.00030 0.00000 0.06701 0.06629 -3.02257 D84 0.02949 -0.00050 0.00000 0.02834 0.02809 0.05758 D85 -1.25282 0.00047 0.00000 0.07606 0.07573 -1.17709 D86 1.91564 -0.00014 0.00000 0.04313 0.04273 1.95837 D87 -1.70339 0.00062 0.00000 0.15297 0.15272 -1.55068 D88 1.46507 0.00001 0.00000 0.12004 0.11971 1.58478 D89 3.08772 0.00019 0.00000 0.05304 0.05325 3.14097 D90 -0.02701 -0.00042 0.00000 0.02011 0.02025 -0.00676 D91 0.41115 0.00025 0.00000 0.09802 0.09825 0.50941 D92 -2.70357 -0.00036 0.00000 0.06509 0.06525 -2.63832 D93 -0.04648 0.00026 0.00000 -0.01573 -0.01512 -0.06160 D94 3.07688 0.00006 0.00000 -0.04620 -0.04543 3.03145 D95 0.04534 0.00009 0.00000 -0.00218 -0.00261 0.04273 D96 -3.07489 -0.00042 0.00000 -0.02863 -0.02879 -3.10369 Item Value Threshold Converged? Maximum Force 0.004579 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.330790 0.001800 NO RMS Displacement 0.065846 0.001200 NO Predicted change in Energy=-1.347783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295131 -0.738826 0.244430 2 1 0 -2.058576 -1.159187 -0.426100 3 6 0 -0.770529 0.539324 0.013581 4 1 0 -1.103607 1.131474 -0.850428 5 6 0 -0.663243 -1.536749 1.199629 6 1 0 -0.875896 -2.615452 1.264331 7 6 0 0.321027 0.952691 0.790195 8 1 0 0.868898 1.875962 0.542374 9 6 0 -0.061349 -0.922797 2.409458 10 1 0 -0.841225 -0.918002 3.222118 11 1 0 0.769146 -1.583318 2.781170 12 6 0 0.423357 0.512659 2.213773 13 1 0 1.467037 0.654049 2.606477 14 1 0 -0.234335 1.200845 2.816670 15 6 0 1.203210 -1.707956 0.024581 16 1 0 0.639540 -2.303278 -0.695512 17 6 0 1.665967 -0.399133 -0.167758 18 1 0 1.606788 0.158679 -1.106920 19 8 0 2.222531 -3.484033 1.453977 20 8 0 3.604123 0.705493 0.978268 21 8 0 3.045621 -1.400767 1.458502 22 6 0 2.100032 -2.352416 1.011471 23 6 0 2.835672 -0.210493 0.737544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099619 0.000000 3 C 1.400773 2.176539 0.000000 4 H 2.175642 2.517766 1.099133 0.000000 5 C 1.395839 2.175431 2.393386 3.393532 0.000000 6 H 2.176621 2.525271 3.395304 4.308539 1.101367 7 C 2.402302 3.406157 1.401961 2.180180 2.708087 8 H 3.407185 4.326682 2.180355 2.526843 3.798162 9 C 2.498681 3.476375 2.894988 3.991639 1.484217 10 H 3.017409 3.853518 3.524699 4.566708 2.122496 11 H 3.377789 4.296799 3.812579 4.905691 2.134287 12 C 2.897883 3.990487 2.503382 3.479062 2.531651 13 H 3.892164 4.991422 3.426802 4.334321 3.364062 14 H 3.391758 4.406036 2.929577 3.769356 3.208302 15 C 2.688728 3.338190 2.990992 3.761570 2.212170 16 H 2.659691 2.943018 3.251383 3.854878 2.424122 17 C 3.008886 3.810071 2.617270 3.237180 2.930723 18 H 3.324575 3.954135 2.655570 2.891083 3.653448 19 O 4.623106 5.221826 5.217331 6.138108 3.490602 20 O 5.160162 6.124985 4.482836 5.068364 4.825667 21 O 4.555685 5.446367 4.518269 5.381403 3.720374 22 C 3.836555 4.558994 4.195005 5.086006 2.887284 23 C 4.193547 5.119350 3.753803 4.454262 3.770263 6 7 8 9 10 6 H 0.000000 7 C 3.793293 0.000000 8 H 4.872200 1.101820 0.000000 9 C 2.199974 2.507125 3.490618 0.000000 10 H 2.591423 3.280941 4.232231 1.126342 0.000000 11 H 2.464197 3.255171 4.121744 1.124358 1.797325 12 C 3.517751 1.493544 2.202425 1.527666 2.159332 13 H 4.240322 2.168273 2.472117 2.204818 2.859795 14 H 4.169590 2.115800 2.616357 2.169239 2.241030 15 C 2.585191 2.905762 3.636529 2.811267 3.876595 16 H 2.496995 3.593064 4.364747 3.469555 4.411290 17 C 3.663880 2.134003 2.513099 3.146409 4.248117 18 H 4.413882 2.425424 2.492732 4.039453 5.088475 19 O 3.223453 4.872457 5.602936 3.562160 4.370062 20 O 5.584002 3.297757 3.006902 4.258558 5.237530 21 O 4.109923 3.661805 4.039105 3.284210 4.295460 22 C 2.998212 3.759994 4.428874 2.944443 3.949114 23 C 4.453883 2.771139 2.873950 3.419855 4.493690 11 12 13 14 15 11 H 0.000000 12 C 2.198779 0.000000 13 H 2.350187 1.124044 0.000000 14 H 2.959695 1.126784 1.799398 0.000000 15 C 2.793336 3.214321 3.509253 4.280586 0.000000 16 H 3.552810 4.054648 4.509287 5.037654 1.091177 17 C 3.301933 2.836748 2.974080 3.883026 1.401483 18 H 4.342055 3.542995 3.748898 4.457622 2.219796 19 O 2.736144 4.448355 4.361508 5.462710 2.497326 20 O 4.065243 3.417738 2.687164 4.284723 3.535341 21 O 2.639150 3.332852 2.834086 4.401263 2.354777 22 C 2.344057 3.530641 3.461728 4.618839 1.481070 23 C 3.214278 2.919155 2.472551 3.967315 2.327153 16 17 18 19 20 16 H 0.000000 17 C 2.226622 0.000000 18 H 2.676949 1.093929 0.000000 19 O 2.918963 3.529362 4.495184 0.000000 20 O 4.543456 2.507992 2.938769 4.437028 0.000000 21 O 3.353138 2.356150 3.329190 2.239976 2.231340 22 C 2.247052 2.322565 3.322117 1.221218 3.407961 23 C 3.355055 1.491096 2.246884 3.406652 1.219629 21 22 23 21 O 0.000000 22 C 1.414077 0.000000 23 C 1.407342 2.281235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324328 -0.788158 -0.613690 2 1 0 -2.942191 -1.389823 -1.295897 3 6 0 -2.316799 0.609583 -0.705492 4 1 0 -2.915900 1.121666 -1.471614 5 6 0 -1.365589 -1.389931 0.203044 6 1 0 -1.169784 -2.471972 0.140948 7 6 0 -1.382176 1.314625 0.065801 8 1 0 -1.227030 2.394478 -0.088646 9 6 0 -0.919349 -0.722824 1.451539 10 1 0 -1.573200 -1.086543 2.293461 11 1 0 0.122574 -1.065930 1.698229 12 6 0 -1.002273 0.802182 1.416264 13 1 0 -0.048578 1.276758 1.775038 14 1 0 -1.806845 1.136334 2.130862 15 6 0 0.325183 -0.744563 -1.069153 16 1 0 -0.048644 -1.429650 -1.831764 17 6 0 0.267668 0.654953 -1.116069 18 1 0 -0.071344 1.243440 -1.973644 19 8 0 2.037510 -2.156178 0.076235 20 8 0 1.773258 2.272968 0.069363 21 8 0 2.053990 0.071981 0.305423 22 6 0 1.477716 -1.110317 -0.213897 23 6 0 1.367092 1.167961 -0.249203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234159 0.8772437 0.6730772 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 470.4711989184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999126 0.032015 -0.002043 -0.026795 Ang= 4.79 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) = -0.489894584155E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.006409233 0.000047318 0.000921676 2 1 0.000425054 0.000303067 0.000226753 3 6 0.003089404 -0.001134846 0.006799236 4 1 0.000035089 0.000010220 0.000392826 5 6 -0.002126184 0.003003357 -0.004606374 6 1 -0.001260442 -0.000039945 -0.000044049 7 6 -0.004184642 -0.000311332 -0.002262173 8 1 -0.000590900 0.000824464 -0.000780066 9 6 0.002359721 0.002934543 0.005791115 10 1 -0.000759114 -0.000995036 -0.000246003 11 1 0.000918767 0.002309128 0.001721896 12 6 -0.004616777 -0.003875043 -0.004951216 13 1 -0.000890556 -0.002598476 -0.001602206 14 1 0.000519958 0.000058898 0.000230215 15 6 -0.007020562 -0.004761508 -0.001433281 16 1 0.000460000 -0.001053279 -0.000677474 17 6 0.004596860 0.007394325 -0.003364719 18 1 -0.001033914 0.001376057 0.000571024 19 8 -0.001008343 0.002789117 0.001536119 20 8 0.000915997 0.001690335 -0.000357023 21 8 0.000506375 -0.003339127 0.000382211 22 6 0.004380538 -0.002832923 0.000612451 23 6 -0.001125564 -0.001799315 0.001139061 ------------------------------------------------------------------- Cartesian Forces: Max 0.007394325 RMS 0.002734879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007510161 RMS 0.001350151 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10766 -0.00078 0.00743 0.00797 0.00883 Eigenvalues --- 0.01126 0.01159 0.01412 0.01585 0.01740 Eigenvalues --- 0.02239 0.02303 0.02450 0.02889 0.03016 Eigenvalues --- 0.03275 0.03393 0.03528 0.03921 0.04283 Eigenvalues --- 0.04448 0.04637 0.04933 0.05180 0.05356 Eigenvalues --- 0.06566 0.06698 0.07408 0.08250 0.08665 Eigenvalues --- 0.09461 0.09962 0.10583 0.10826 0.11474 Eigenvalues --- 0.12960 0.14328 0.14461 0.15046 0.21877 Eigenvalues --- 0.23463 0.27038 0.28487 0.29253 0.32156 Eigenvalues --- 0.33707 0.34881 0.36026 0.37478 0.39060 Eigenvalues --- 0.39638 0.40076 0.40147 0.40697 0.41256 Eigenvalues --- 0.42300 0.42458 0.44212 0.45107 0.51502 Eigenvalues --- 0.61215 0.94693 0.966601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51950 0.50234 -0.17052 0.17006 -0.15871 D9 R19 D72 D35 D71 1 -0.14877 -0.14237 -0.13505 -0.13383 -0.12952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00460 -0.00042 0.00077 -0.10766 2 R2 -0.04812 0.17006 -0.00041 -0.00078 3 R3 0.07197 -0.15871 0.00077 0.00743 4 R4 -0.00452 0.00056 0.00077 0.00797 5 R5 0.04940 -0.17052 -0.00071 0.00883 6 R6 -0.00487 -0.00372 -0.00082 0.01126 7 R7 0.00372 -0.02617 -0.00175 0.01159 8 R8 -0.22680 0.51950 -0.00199 0.01412 9 R9 -0.00494 0.00149 0.00040 0.01585 10 R10 0.02557 -0.04505 -0.00189 0.01740 11 R11 -0.22882 0.50234 0.00084 0.02239 12 R12 -0.00874 0.00505 -0.00050 0.02303 13 R13 -0.00843 0.00058 -0.00095 0.02450 14 R14 0.00919 0.02145 0.00091 0.02889 15 R15 0.00721 0.00890 0.00005 0.03016 16 R16 -0.00881 0.00244 -0.00142 0.03275 17 R17 0.09587 0.02753 0.00077 0.03393 18 R18 -0.00329 -0.01767 -0.00026 0.03528 19 R19 0.05044 -0.14237 0.00074 0.03921 20 R20 0.00835 0.02678 0.00031 0.04283 21 R21 -0.00371 -0.02068 0.00136 0.04448 22 R22 0.00476 0.02407 -0.00076 0.04637 23 R23 0.00577 -0.00136 0.00045 0.04933 24 R24 0.00602 -0.00012 0.00206 0.05180 25 R25 0.00299 0.00555 -0.00168 0.05356 26 R26 0.01017 -0.00337 -0.00057 0.06566 27 A1 0.00717 -0.04188 0.00011 0.06698 28 A2 0.00586 0.02586 0.00422 0.07408 29 A3 -0.00982 0.02052 -0.00186 0.08250 30 A4 0.01661 -0.04080 -0.00256 0.08665 31 A5 -0.03069 0.01322 -0.00286 0.09461 32 A6 0.01610 0.02944 0.00097 0.09962 33 A7 -0.01286 0.01276 0.00222 0.10583 34 A8 -0.04602 0.02803 -0.00161 0.10826 35 A9 0.06071 -0.01842 0.00127 0.11474 36 A10 0.00417 0.00650 -0.00267 0.12960 37 A11 0.02559 -0.02849 -0.00411 0.14328 38 A12 0.07186 -0.09154 -0.00265 0.14461 39 A13 -0.01353 0.00983 0.00078 0.15046 40 A14 -0.03066 0.03943 0.00451 0.21877 41 A15 0.05722 -0.00375 -0.00149 0.23463 42 A16 -0.01417 0.00048 -0.00065 0.27038 43 A17 0.00956 -0.00962 -0.00434 0.28487 44 A18 0.07340 -0.10759 0.00208 0.29253 45 A19 -0.01225 -0.00551 0.00349 0.32156 46 A20 0.02123 -0.00033 0.00284 0.33707 47 A21 -0.01858 0.01456 -0.00001 0.34881 48 A22 0.00397 -0.00356 -0.00230 0.36026 49 A23 0.00807 -0.02718 -0.00030 0.37478 50 A24 -0.00146 0.01959 0.00014 0.39060 51 A25 -0.02331 0.02570 0.00149 0.39638 52 A26 -0.00920 0.02127 0.00277 0.40076 53 A27 0.02819 -0.04231 -0.00073 0.40147 54 A28 0.01347 0.01041 -0.00098 0.40697 55 A29 -0.00339 -0.02812 -0.00016 0.41256 56 A30 -0.00379 0.00803 0.00077 0.42300 57 A31 -0.05442 0.07071 -0.00162 0.42458 58 A32 0.14353 -0.09758 -0.00079 0.44212 59 A33 0.00735 -0.01958 0.00084 0.45107 60 A34 -0.00781 0.00162 -0.01060 0.51502 61 A35 -0.05284 0.03629 0.00060 0.61215 62 A36 -0.00613 0.00334 -0.00146 0.94693 63 A37 -0.01327 0.01755 0.00294 0.96660 64 A38 -0.00636 0.00160 0.000001000.00000 65 A39 0.16932 -0.09326 0.000001000.00000 66 A40 -0.01188 0.00160 0.000001000.00000 67 A41 0.01905 0.02183 0.000001000.00000 68 A42 0.11099 -0.09879 0.000001000.00000 69 A43 -0.01723 0.00940 0.000001000.00000 70 A44 -0.05086 0.03578 0.000001000.00000 71 A45 -0.00518 0.01749 0.000001000.00000 72 A46 -0.03570 -0.00076 0.000001000.00000 73 A47 -0.00217 -0.02261 0.000001000.00000 74 A48 -0.01976 0.00120 0.000001000.00000 75 A49 0.01453 -0.00729 0.000001000.00000 76 A50 0.00598 0.00640 0.000001000.00000 77 A51 -0.01828 -0.00299 0.000001000.00000 78 A52 0.00927 -0.00400 0.000001000.00000 79 A53 0.00902 0.00697 0.000001000.00000 80 D1 -0.07674 0.01632 0.000001000.00000 81 D2 -0.09207 0.00064 0.000001000.00000 82 D3 -0.05693 0.04625 0.000001000.00000 83 D4 -0.07226 0.03057 0.000001000.00000 84 D5 0.03109 0.03000 0.000001000.00000 85 D6 0.20962 -0.12631 0.000001000.00000 86 D7 0.09652 -0.01274 0.000001000.00000 87 D8 0.01108 0.00754 0.000001000.00000 88 D9 0.18961 -0.14877 0.000001000.00000 89 D10 0.07651 -0.03520 0.000001000.00000 90 D11 0.05994 -0.02233 0.000001000.00000 91 D12 -0.09802 0.10949 0.000001000.00000 92 D13 0.01594 -0.01031 0.000001000.00000 93 D14 0.04454 -0.03124 0.000001000.00000 94 D15 -0.11343 0.10059 0.000001000.00000 95 D16 0.00053 -0.01921 0.000001000.00000 96 D17 -0.13310 0.08123 0.000001000.00000 97 D18 -0.12394 0.07395 0.000001000.00000 98 D19 -0.12272 0.11038 0.000001000.00000 99 D20 0.03955 -0.06852 0.000001000.00000 100 D21 0.04872 -0.07579 0.000001000.00000 101 D22 0.04993 -0.03936 0.000001000.00000 102 D23 -0.02753 0.00967 0.000001000.00000 103 D24 -0.01837 0.00239 0.000001000.00000 104 D25 -0.01715 0.03883 0.000001000.00000 105 D26 0.02151 -0.01336 0.000001000.00000 106 D27 0.01461 -0.01068 0.000001000.00000 107 D28 -0.00053 0.00272 0.000001000.00000 108 D29 0.02304 -0.00786 0.000001000.00000 109 D30 0.01614 -0.00519 0.000001000.00000 110 D31 0.00100 0.00822 0.000001000.00000 111 D32 0.04665 -0.02496 0.000001000.00000 112 D33 0.03974 -0.02229 0.000001000.00000 113 D34 0.02460 -0.00889 0.000001000.00000 114 D35 0.15128 -0.13383 0.000001000.00000 115 D36 0.14411 -0.08382 0.000001000.00000 116 D37 0.15091 -0.08737 0.000001000.00000 117 D38 0.00188 -0.00720 0.000001000.00000 118 D39 -0.00529 0.04282 0.000001000.00000 119 D40 0.00150 0.03927 0.000001000.00000 120 D41 0.04744 -0.07537 0.000001000.00000 121 D42 0.04027 -0.02536 0.000001000.00000 122 D43 0.04706 -0.02891 0.000001000.00000 123 D44 0.02229 0.01089 0.000001000.00000 124 D45 0.04148 0.00828 0.000001000.00000 125 D46 0.03476 -0.00938 0.000001000.00000 126 D47 0.02495 0.00286 0.000001000.00000 127 D48 0.04414 0.00024 0.000001000.00000 128 D49 0.03742 -0.01741 0.000001000.00000 129 D50 0.01958 0.03071 0.000001000.00000 130 D51 0.03878 0.02809 0.000001000.00000 131 D52 0.03206 0.01044 0.000001000.00000 132 D53 -0.03164 0.02573 0.000001000.00000 133 D54 -0.01188 -0.03056 0.000001000.00000 134 D55 -0.01295 -0.02912 0.000001000.00000 135 D56 -0.00995 0.04281 0.000001000.00000 136 D57 0.00980 -0.01347 0.000001000.00000 137 D58 0.00873 -0.01203 0.000001000.00000 138 D59 -0.01866 0.05230 0.000001000.00000 139 D60 0.00110 -0.00398 0.000001000.00000 140 D61 0.00002 -0.00255 0.000001000.00000 141 D62 0.04371 -0.09180 0.000001000.00000 142 D63 0.01619 -0.03362 0.000001000.00000 143 D64 0.01711 -0.05699 0.000001000.00000 144 D65 0.04657 -0.00679 0.000001000.00000 145 D66 0.18118 -0.06858 0.000001000.00000 146 D67 0.06560 -0.01396 0.000001000.00000 147 D68 -0.03871 -0.00177 0.000001000.00000 148 D69 -0.23270 0.10234 0.000001000.00000 149 D70 -0.05704 0.00832 0.000001000.00000 150 D71 0.13258 -0.12952 0.000001000.00000 151 D72 0.12768 -0.13505 0.000001000.00000 152 D73 -0.06141 -0.02540 0.000001000.00000 153 D74 0.11425 -0.11943 0.000001000.00000 154 D75 -0.02768 -0.00247 0.000001000.00000 155 D76 -0.03258 -0.00801 0.000001000.00000 156 D77 -0.22167 0.10165 0.000001000.00000 157 D78 -0.04601 0.00762 0.000001000.00000 158 D79 -0.02622 -0.00673 0.000001000.00000 159 D80 -0.00932 0.00008 0.000001000.00000 160 D81 -0.19078 0.10760 0.000001000.00000 161 D82 -0.17388 0.11441 0.000001000.00000 162 D83 -0.02569 -0.02181 0.000001000.00000 163 D84 -0.00880 -0.01500 0.000001000.00000 164 D85 0.07163 0.01526 0.000001000.00000 165 D86 0.07394 0.00967 0.000001000.00000 166 D87 0.10669 0.02613 0.000001000.00000 167 D88 0.10900 0.02054 0.000001000.00000 168 D89 0.08465 0.00795 0.000001000.00000 169 D90 0.08696 0.00236 0.000001000.00000 170 D91 0.25565 -0.09336 0.000001000.00000 171 D92 0.25796 -0.09895 0.000001000.00000 172 D93 0.06329 0.01807 0.000001000.00000 173 D94 0.07553 0.02335 0.000001000.00000 174 D95 -0.09222 -0.01224 0.000001000.00000 175 D96 -0.09052 -0.01666 0.000001000.00000 RFO step: Lambda0=5.481763206D-06 Lambda=-2.58733302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07756620 RMS(Int)= 0.00361255 Iteration 2 RMS(Cart)= 0.00433878 RMS(Int)= 0.00123379 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00123376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 -0.00055 0.00000 0.00072 0.00072 2.07870 R2 2.64708 -0.00218 0.00000 -0.02046 -0.02162 2.62546 R3 2.63775 -0.00424 0.00000 -0.00151 -0.00210 2.63565 R4 2.07706 -0.00031 0.00000 0.00057 0.00057 2.07763 R5 2.64932 -0.00751 0.00000 -0.03058 -0.03109 2.61823 R6 2.08128 0.00028 0.00000 0.00296 0.00296 2.08424 R7 2.80476 0.00296 0.00000 0.02534 0.02608 2.83084 R8 4.18040 -0.00051 0.00000 -0.02470 -0.02259 4.15781 R9 2.08214 0.00057 0.00000 0.00135 0.00135 2.08349 R10 2.82239 -0.00218 0.00000 -0.02661 -0.02679 2.79560 R11 4.03268 0.00068 0.00000 0.04855 0.04709 4.07977 R12 2.12848 0.00034 0.00000 -0.00224 -0.00224 2.12624 R13 2.12473 -0.00011 0.00000 0.00081 0.00081 2.12554 R14 2.88687 -0.00452 0.00000 -0.02602 -0.02495 2.86192 R15 2.12414 -0.00058 0.00000 -0.01536 -0.01480 2.10934 R16 2.12931 -0.00014 0.00000 0.00223 0.00223 2.13155 R17 5.62020 -0.00035 0.00000 0.06736 0.06674 5.68693 R18 2.06203 0.00078 0.00000 0.00188 0.00188 2.06391 R19 2.64842 0.00543 0.00000 0.03888 0.03985 2.68827 R20 2.79882 0.00350 0.00000 0.01776 0.01830 2.81712 R21 2.06723 0.00027 0.00000 -0.00186 -0.00186 2.06536 R22 2.81776 0.00101 0.00000 0.00396 0.00381 2.82157 R23 2.30777 -0.00213 0.00000 -0.00344 -0.00344 2.30433 R24 2.30477 0.00178 0.00000 0.00330 0.00330 2.30806 R25 2.67222 -0.00085 0.00000 -0.01168 -0.01200 2.66022 R26 2.65949 0.00258 0.00000 0.00020 -0.00054 2.65895 A1 2.10405 -0.00078 0.00000 -0.00791 -0.00750 2.09654 A2 2.10954 -0.00054 0.00000 -0.00937 -0.00910 2.10043 A3 2.05425 0.00149 0.00000 0.01794 0.01736 2.07161 A4 2.10324 -0.00015 0.00000 0.00326 0.00377 2.10701 A5 2.05934 0.00066 0.00000 -0.01132 -0.01205 2.04729 A6 2.10894 -0.00051 0.00000 0.00755 0.00788 2.11682 A7 2.10909 0.00072 0.00000 -0.01747 -0.01792 2.09118 A8 2.10009 -0.00099 0.00000 0.01286 0.01248 2.11257 A9 1.63353 -0.00134 0.00000 -0.00723 -0.00717 1.62636 A10 2.02145 0.00016 0.00000 -0.00586 -0.00539 2.01607 A11 1.68938 -0.00078 0.00000 0.01372 0.01473 1.70412 A12 1.69394 0.00251 0.00000 0.02471 0.02310 1.71704 A13 2.10554 0.00074 0.00000 0.00896 0.00829 2.11384 A14 2.08803 -0.00172 0.00000 -0.03965 -0.03912 2.04890 A15 1.62608 -0.00019 0.00000 0.01729 0.01741 1.64349 A16 2.01218 0.00081 0.00000 0.02108 0.02112 2.03330 A17 1.68753 -0.00035 0.00000 0.00469 0.00645 1.69398 A18 1.77017 0.00097 0.00000 0.00078 -0.00162 1.76855 A19 1.88503 0.00035 0.00000 0.00732 0.00962 1.89465 A20 1.90288 0.00288 0.00000 0.04273 0.04082 1.94370 A21 1.99648 -0.00330 0.00000 -0.06408 -0.06610 1.93038 A22 1.84981 -0.00065 0.00000 -0.00915 -0.00949 1.84031 A23 1.88400 0.00140 0.00000 0.05727 0.05955 1.94355 A24 1.93906 -0.00051 0.00000 -0.02931 -0.02942 1.90964 A25 1.95756 0.00383 0.00000 0.05886 0.05569 2.01325 A26 1.93859 -0.00059 0.00000 -0.00377 -0.00151 1.93708 A27 1.86509 -0.00101 0.00000 -0.01758 -0.01873 1.84635 A28 1.94770 -0.00245 0.00000 -0.06885 -0.06918 1.87852 A29 1.89669 -0.00104 0.00000 0.01475 0.01761 1.91429 A30 1.85272 0.00115 0.00000 0.01714 0.01682 1.86954 A31 1.25736 0.00071 0.00000 -0.01701 -0.01986 1.23750 A32 1.52770 0.00094 0.00000 0.05191 0.05369 1.58139 A33 1.85377 -0.00099 0.00000 -0.01919 -0.02342 1.83035 A34 1.76260 0.00001 0.00000 -0.06735 -0.06668 1.69592 A35 2.20124 0.00041 0.00000 -0.00244 -0.00209 2.19916 A36 2.11195 0.00006 0.00000 0.03278 0.03317 2.14512 A37 1.87326 -0.00047 0.00000 -0.01672 -0.01778 1.85548 A38 1.89851 -0.00109 0.00000 0.00394 0.00207 1.90058 A39 1.59908 -0.00026 0.00000 -0.04039 -0.03946 1.55962 A40 1.71299 0.00124 0.00000 0.00389 0.00404 1.71703 A41 1.75240 -0.00103 0.00000 0.05613 0.05341 1.80581 A42 2.23527 -0.00060 0.00000 -0.08578 -0.08390 2.15136 A43 0.97801 0.00167 0.00000 -0.00225 -0.00047 0.97754 A44 2.18482 0.00084 0.00000 0.01646 0.01665 2.20148 A45 1.86904 -0.00113 0.00000 -0.00426 -0.00425 1.86479 A46 2.09344 0.00045 0.00000 0.00778 0.00733 2.10077 A47 1.88334 0.00068 0.00000 -0.00054 -0.00118 1.88215 A48 2.35377 0.00102 0.00000 -0.00236 -0.00311 2.35066 A49 1.89940 0.00019 0.00000 0.01449 0.01487 1.91427 A50 2.02860 -0.00117 0.00000 -0.00963 -0.01037 2.01823 A51 2.35904 -0.00127 0.00000 -0.01012 -0.01001 2.34902 A52 1.89764 0.00076 0.00000 0.00949 0.00921 1.90685 A53 2.02649 0.00051 0.00000 0.00056 0.00063 2.02712 D1 -0.01761 -0.00009 0.00000 -0.03336 -0.03326 -0.05088 D2 -2.99700 -0.00008 0.00000 -0.03056 -0.03127 -3.02827 D3 2.93824 0.00090 0.00000 -0.03039 -0.02962 2.90862 D4 -0.04114 0.00090 0.00000 -0.02759 -0.02763 -0.06877 D5 0.05929 0.00037 0.00000 -0.02324 -0.02366 0.03563 D6 -2.72549 0.00070 0.00000 0.01222 0.01118 -2.71431 D7 1.80658 -0.00126 0.00000 -0.01454 -0.01376 1.79282 D8 -2.89595 -0.00059 0.00000 -0.02639 -0.02750 -2.92345 D9 0.60245 -0.00026 0.00000 0.00906 0.00734 0.60980 D10 -1.14866 -0.00222 0.00000 -0.01769 -0.01760 -1.16626 D11 2.97085 0.00011 0.00000 0.01025 0.01190 2.98276 D12 -0.60260 -0.00015 0.00000 -0.01023 -0.00781 -0.61041 D13 1.23090 0.00052 0.00000 -0.00722 -0.00791 1.22299 D14 -0.00797 0.00008 0.00000 0.01348 0.01432 0.00635 D15 2.70176 -0.00018 0.00000 -0.00700 -0.00540 2.69636 D16 -1.74793 0.00049 0.00000 -0.00398 -0.00550 -1.75342 D17 1.59735 0.00033 0.00000 0.12510 0.12490 1.72225 D18 -2.68336 0.00123 0.00000 0.14028 0.14094 -2.54242 D19 -0.50060 0.00041 0.00000 0.08810 0.08568 -0.41493 D20 -1.20460 0.00052 0.00000 0.16139 0.16101 -1.04359 D21 0.79788 0.00142 0.00000 0.17657 0.17705 0.97492 D22 2.98063 0.00060 0.00000 0.12439 0.12178 3.10242 D23 -2.96893 0.00007 0.00000 0.13437 0.13358 -2.83535 D24 -0.96645 0.00098 0.00000 0.14955 0.14962 -0.81683 D25 1.21630 0.00015 0.00000 0.09736 0.09435 1.31066 D26 -1.18969 -0.00099 0.00000 0.06803 0.06793 -1.12176 D27 1.02705 -0.00041 0.00000 0.07950 0.07936 1.10640 D28 2.97951 -0.00124 0.00000 0.02865 0.03005 3.00956 D29 0.93359 -0.00061 0.00000 0.05098 0.05051 0.98410 D30 -3.13286 -0.00003 0.00000 0.06245 0.06193 -3.07092 D31 -1.18039 -0.00086 0.00000 0.01160 0.01263 -1.16776 D32 2.97870 -0.00011 0.00000 0.05259 0.05306 3.03176 D33 -1.08774 0.00047 0.00000 0.06406 0.06449 -1.02325 D34 0.86472 -0.00036 0.00000 0.01320 0.01518 0.87990 D35 0.65245 0.00010 0.00000 0.10890 0.11128 0.76373 D36 2.84544 -0.00066 0.00000 0.05991 0.06038 2.90581 D37 -1.42432 -0.00017 0.00000 0.06834 0.06895 -1.35537 D38 -2.89881 -0.00011 0.00000 0.08759 0.09029 -2.80852 D39 -0.70582 -0.00088 0.00000 0.03859 0.03938 -0.66644 D40 1.30761 -0.00039 0.00000 0.04702 0.04796 1.35556 D41 -1.09913 0.00026 0.00000 0.10009 0.10370 -0.99543 D42 1.09385 -0.00051 0.00000 0.05110 0.05280 1.14665 D43 3.10728 -0.00002 0.00000 0.05953 0.06137 -3.11453 D44 -1.04532 0.00074 0.00000 0.08991 0.08985 -0.95548 D45 1.19219 0.00121 0.00000 0.09082 0.09123 1.28342 D46 -2.98674 0.00177 0.00000 0.09181 0.09220 -2.89454 D47 3.11976 0.00007 0.00000 0.07721 0.07728 -3.08615 D48 -0.92591 0.00054 0.00000 0.07812 0.07866 -0.84725 D49 1.17834 0.00110 0.00000 0.07910 0.07964 1.25798 D50 1.06814 -0.00091 0.00000 0.05359 0.05363 1.12177 D51 -2.97753 -0.00044 0.00000 0.05450 0.05501 -2.92252 D52 -0.87328 0.00011 0.00000 0.05549 0.05599 -0.81729 D53 -0.10749 0.00012 0.00000 -0.13271 -0.13259 -0.24008 D54 -2.29549 -0.00015 0.00000 -0.11955 -0.11754 -2.41303 D55 1.95059 0.00050 0.00000 -0.10975 -0.10868 1.84191 D56 -2.20602 0.00079 0.00000 -0.14192 -0.14240 -2.34842 D57 1.88917 0.00052 0.00000 -0.12876 -0.12736 1.76181 D58 -0.14793 0.00117 0.00000 -0.11896 -0.11850 -0.26643 D59 2.05604 0.00103 0.00000 -0.14842 -0.14873 1.90732 D60 -0.13195 0.00076 0.00000 -0.13525 -0.13368 -0.26564 D61 -2.16906 0.00141 0.00000 -0.12546 -0.12483 -2.29388 D62 -0.71661 0.00040 0.00000 -0.02771 -0.02900 -0.74561 D63 1.48186 0.00313 0.00000 -0.00555 -0.00930 1.47256 D64 -2.73770 0.00124 0.00000 -0.01469 -0.01552 -2.75321 D65 -1.22126 0.00014 0.00000 0.06860 0.07035 -1.15090 D66 1.44239 -0.00119 0.00000 0.05792 0.05812 1.50051 D67 -3.03084 0.00079 0.00000 0.11020 0.10990 -2.92094 D68 0.00890 -0.00088 0.00000 -0.11019 -0.10919 -0.10029 D69 -1.84173 -0.00009 0.00000 -0.06833 -0.06688 -1.90861 D70 1.84387 -0.00041 0.00000 -0.10601 -0.10563 1.73824 D71 1.73701 -0.00026 0.00000 -0.05856 -0.05851 1.67850 D72 2.56900 -0.00126 0.00000 -0.06583 -0.06636 2.50264 D73 -0.11363 0.00053 0.00000 -0.01670 -0.01620 -0.12983 D74 -2.71121 0.00021 0.00000 -0.05438 -0.05495 -2.76616 D75 -1.86522 -0.00028 0.00000 -0.01986 -0.01973 -1.88495 D76 -1.03323 -0.00129 0.00000 -0.02714 -0.02758 -1.06081 D77 2.56733 0.00051 0.00000 0.02199 0.02258 2.58991 D78 -0.03025 0.00018 0.00000 -0.01569 -0.01617 -0.04642 D79 1.32311 -0.00016 0.00000 -0.01694 -0.01607 1.30704 D80 -1.87992 0.00077 0.00000 0.03728 0.03860 -1.84133 D81 -0.31324 -0.00130 0.00000 -0.04496 -0.04477 -0.35800 D82 2.76691 -0.00037 0.00000 0.00926 0.00990 2.77681 D83 -3.02257 -0.00139 0.00000 -0.07102 -0.07145 -3.09402 D84 0.05758 -0.00046 0.00000 -0.01680 -0.01679 0.04079 D85 -1.17709 -0.00083 0.00000 0.06459 0.06387 -1.11322 D86 1.95837 -0.00080 0.00000 0.04865 0.04760 2.00597 D87 -1.55068 0.00016 0.00000 0.13183 0.12991 -1.42076 D88 1.58478 0.00019 0.00000 0.11590 0.11365 1.69843 D89 3.14097 0.00019 0.00000 0.05999 0.06125 -3.08096 D90 -0.00676 0.00022 0.00000 0.04406 0.04499 0.03823 D91 0.50941 -0.00030 0.00000 0.02116 0.02143 0.53084 D92 -2.63832 -0.00027 0.00000 0.00523 0.00517 -2.63316 D93 -0.06160 0.00058 0.00000 0.04411 0.04465 -0.01695 D94 3.03145 0.00139 0.00000 0.08704 0.08784 3.11929 D95 0.04273 -0.00046 0.00000 -0.05428 -0.05529 -0.01256 D96 -3.10369 -0.00045 0.00000 -0.06684 -0.06824 3.11126 Item Value Threshold Converged? Maximum Force 0.007510 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.383842 0.001800 NO RMS Displacement 0.078001 0.001200 NO Predicted change in Energy=-1.935206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270747 -0.730790 0.277082 2 1 0 -2.056981 -1.165446 -0.357672 3 6 0 -0.776608 0.538668 0.004047 4 1 0 -1.128439 1.101882 -0.872172 5 6 0 -0.607990 -1.519441 1.217319 6 1 0 -0.850015 -2.592188 1.301588 7 6 0 0.305205 0.973987 0.752251 8 1 0 0.840742 1.902165 0.492897 9 6 0 0.036304 -0.906739 2.422946 10 1 0 -0.661512 -1.019951 3.298283 11 1 0 0.972267 -1.459168 2.712679 12 6 0 0.369259 0.548442 2.167645 13 1 0 1.379995 0.744669 2.598738 14 1 0 -0.360798 1.207685 2.719662 15 6 0 1.187832 -1.722486 -0.037570 16 1 0 0.614090 -2.266744 -0.790861 17 6 0 1.694375 -0.399459 -0.166871 18 1 0 1.678975 0.210834 -1.073419 19 8 0 2.097679 -3.529617 1.436291 20 8 0 3.546813 0.646661 1.158160 21 8 0 3.000067 -1.495321 1.472961 22 6 0 2.045947 -2.402325 0.974264 23 6 0 2.812599 -0.266548 0.813583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100002 0.000000 3 C 1.389332 2.161990 0.000000 4 H 2.167884 2.503533 1.099433 0.000000 5 C 1.394726 2.169213 2.395052 3.392370 0.000000 6 H 2.165971 2.499101 3.389876 4.295219 1.102934 7 C 2.369741 3.374763 1.385508 2.170355 2.695811 8 H 3.381924 4.304707 2.171157 2.526171 3.785631 9 C 2.518745 3.490073 2.932764 4.031004 1.498018 10 H 3.095551 3.915930 3.646167 4.702434 2.140740 11 H 3.390248 4.323156 3.792968 4.880891 2.176453 12 C 2.810744 3.898882 2.448319 3.433640 2.476748 13 H 3.820143 4.919523 3.380206 4.297331 3.314604 14 H 3.248367 4.240138 2.827551 3.674471 3.123356 15 C 2.669658 3.307805 2.995592 3.746828 2.200216 16 H 2.655610 2.921495 3.230519 3.793502 2.466724 17 C 3.016425 3.833512 2.648594 3.274103 2.910538 18 H 3.378072 4.045221 2.701537 2.952295 3.670360 19 O 4.530286 5.105763 5.183029 6.098165 3.377781 20 O 5.087490 6.081447 4.476116 5.117368 4.685925 21 O 4.500498 5.388300 4.534104 5.411993 3.617183 22 C 3.778961 4.487532 4.190176 5.075974 2.807479 23 C 4.144522 5.088484 3.766448 4.499572 3.665129 6 7 8 9 10 6 H 0.000000 7 C 3.788656 0.000000 8 H 4.869482 1.102533 0.000000 9 C 2.209919 2.529953 3.501736 0.000000 10 H 2.548382 3.375294 4.320384 1.125157 0.000000 11 H 2.568194 3.195074 4.030297 1.124788 1.790273 12 C 3.478541 1.479369 2.204460 1.514461 2.191048 13 H 4.217838 2.148784 2.462754 2.136248 2.787651 14 H 4.085254 2.090186 2.623830 2.171755 2.321119 15 C 2.588928 2.945134 3.679668 2.836476 3.878343 16 H 2.574463 3.602630 4.367975 3.537231 4.461250 17 C 3.665837 2.158920 2.541939 3.116679 4.235860 18 H 4.460200 2.408884 2.452873 4.021432 5.109256 19 O 3.096097 4.895235 5.654568 3.478828 4.168762 20 O 5.462858 3.283281 3.056417 4.041833 5.006768 21 O 4.006946 3.725479 4.143202 3.167458 4.118852 22 C 2.920579 3.805122 4.495872 2.893807 3.826533 23 C 4.365947 2.798163 2.948622 3.272263 4.337142 11 12 13 14 15 11 H 0.000000 12 C 2.165913 0.000000 13 H 2.244131 1.116213 0.000000 14 H 2.981479 1.127966 1.805372 0.000000 15 C 2.771223 3.269579 3.615784 4.311204 0.000000 16 H 3.613207 4.091207 4.598325 5.034464 1.092174 17 C 3.152180 2.846826 3.009394 3.890851 1.422570 18 H 4.197962 3.511956 3.722782 4.420617 2.247650 19 O 2.680014 4.489196 4.487301 5.489370 2.503160 20 O 3.671422 3.335500 2.603838 4.245288 3.550693 21 O 2.377011 3.403044 2.984889 4.489535 2.370127 22 C 2.250426 3.597564 3.603606 4.676645 1.490755 23 C 2.900988 2.909914 2.502337 3.984589 2.341811 16 17 18 19 20 16 H 0.000000 17 C 2.245692 0.000000 18 H 2.711496 1.092942 0.000000 19 O 2.959069 3.539869 4.523818 0.000000 20 O 4.570282 2.506312 2.942569 4.429294 0.000000 21 O 3.378293 2.365332 3.337709 2.225759 2.232962 22 C 2.276898 2.331795 3.340101 1.219398 3.403342 23 C 3.377641 1.493111 2.252504 3.398013 1.221374 21 22 23 21 O 0.000000 22 C 1.407728 0.000000 23 C 1.407056 2.274888 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234549 -0.961580 -0.512983 2 1 0 -2.821923 -1.667260 -1.118798 3 6 0 -2.368854 0.407004 -0.710930 4 1 0 -3.023588 0.798433 -1.502676 5 6 0 -1.197147 -1.422379 0.297401 6 1 0 -0.942640 -2.495519 0.305208 7 6 0 -1.504448 1.237449 -0.016096 8 1 0 -1.453192 2.317002 -0.234076 9 6 0 -0.750344 -0.644576 1.497171 10 1 0 -1.229668 -1.090882 2.412069 11 1 0 0.357989 -0.744424 1.660808 12 6 0 -1.107036 0.819521 1.346231 13 1 0 -0.238461 1.418417 1.710694 14 1 0 -1.983693 1.067455 2.011293 15 6 0 0.359812 -0.762789 -1.110353 16 1 0 -0.003164 -1.468632 -1.860605 17 6 0 0.229470 0.652862 -1.161835 18 1 0 -0.147552 1.235086 -2.006460 19 8 0 2.116231 -2.054297 0.119610 20 8 0 1.585000 2.342972 0.098192 21 8 0 2.052543 0.165838 0.264352 22 6 0 1.533271 -1.043638 -0.234871 23 6 0 1.282442 1.217163 -0.266182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294166 0.8905722 0.6839652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8303121347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 0.017673 -0.004742 -0.032372 Ang= 4.26 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) = -0.466406586165E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 -0.002475118 -0.012223106 0.000826790 2 1 0.000043974 -0.000743243 -0.000204400 3 6 -0.004249759 0.004592837 -0.009242666 4 1 -0.000663778 0.000269193 0.000044201 5 6 -0.000992221 -0.004435395 0.004983940 6 1 0.000473456 0.000144124 -0.000129025 7 6 0.006198712 0.006221926 -0.001839216 8 1 0.000361378 -0.000254847 0.000198354 9 6 -0.006511539 -0.003650533 -0.011105957 10 1 -0.000704055 0.002494626 -0.001701623 11 1 -0.002651984 -0.001073353 0.001566316 12 6 0.002929859 0.004668765 0.015288767 13 1 0.005412563 0.004288193 0.001398775 14 1 0.000442243 -0.000668534 0.001871392 15 6 0.006405937 0.017207972 0.004446116 16 1 0.002346411 -0.000733150 0.001665307 17 6 -0.001814985 -0.012040713 0.002672161 18 1 -0.000666606 -0.000638190 0.000455599 19 8 -0.000604661 -0.003752029 0.000978245 20 8 0.000096724 -0.001304064 -0.001237273 21 8 0.000902846 0.001714085 -0.001111131 22 6 -0.003020965 -0.002145752 -0.006967669 23 6 -0.001258433 0.002061188 -0.002857001 ------------------------------------------------------------------- Cartesian Forces: Max 0.017207972 RMS 0.004736176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010776649 RMS 0.002249619 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10727 -0.00514 0.00748 0.00797 0.00903 Eigenvalues --- 0.01135 0.01175 0.01519 0.01583 0.01908 Eigenvalues --- 0.02230 0.02417 0.02451 0.02887 0.03087 Eigenvalues --- 0.03305 0.03436 0.03545 0.03950 0.04266 Eigenvalues --- 0.04453 0.04645 0.04933 0.05224 0.05379 Eigenvalues --- 0.06582 0.06768 0.07508 0.08200 0.08800 Eigenvalues --- 0.09658 0.09967 0.10631 0.10847 0.11409 Eigenvalues --- 0.12864 0.14114 0.14598 0.15036 0.21909 Eigenvalues --- 0.23570 0.27142 0.28296 0.29339 0.31995 Eigenvalues --- 0.33424 0.34848 0.36093 0.37479 0.39050 Eigenvalues --- 0.39678 0.40080 0.40145 0.40704 0.41257 Eigenvalues --- 0.42282 0.42470 0.44197 0.45064 0.51810 Eigenvalues --- 0.61167 0.94714 0.966821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51780 0.50351 -0.17338 0.16883 -0.15624 D9 R19 D72 D35 D71 1 -0.15042 -0.13888 -0.13518 -0.13008 -0.12936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00511 -0.00040 0.00222 -0.10727 2 R2 -0.04524 0.16883 0.00186 -0.00514 3 R3 0.07385 -0.15624 0.00047 0.00748 4 R4 -0.00501 0.00060 0.00097 0.00797 5 R5 0.05347 -0.17338 -0.00194 0.00903 6 R6 -0.00561 -0.00365 -0.00092 0.01135 7 R7 0.00597 -0.03131 0.00075 0.01175 8 R8 -0.22981 0.51780 -0.00132 0.01519 9 R9 -0.00554 0.00151 0.00078 0.01583 10 R10 0.02705 -0.04474 -0.00236 0.01908 11 R11 -0.23960 0.50351 0.00060 0.02230 12 R12 -0.00939 0.00501 0.00263 0.02417 13 R13 -0.00933 0.00069 -0.00253 0.02451 14 R14 0.01108 0.01994 0.00125 0.02887 15 R15 0.00999 0.00598 -0.00352 0.03087 16 R16 -0.00987 0.00246 -0.00161 0.03305 17 R17 0.07274 0.03441 0.00323 0.03436 18 R18 -0.00378 -0.01762 -0.00154 0.03545 19 R19 0.04593 -0.13888 -0.00211 0.03950 20 R20 0.00735 0.02768 0.00041 0.04266 21 R21 -0.00391 -0.02071 -0.00104 0.04453 22 R22 0.00442 0.02376 0.00254 0.04645 23 R23 0.00664 -0.00145 0.00127 0.04933 24 R24 0.00630 -0.00003 -0.00252 0.05224 25 R25 0.00566 0.00517 -0.00268 0.05379 26 R26 0.01183 -0.00399 -0.00212 0.06582 27 A1 0.00781 -0.04316 -0.00384 0.06768 28 A2 0.00744 0.02430 -0.00236 0.07508 29 A3 -0.01203 0.02324 0.00149 0.08200 30 A4 0.01711 -0.03990 0.00653 0.08800 31 A5 -0.03067 0.01093 0.00938 0.09658 32 A6 0.01570 0.03085 -0.00385 0.09967 33 A7 -0.01218 0.01140 -0.00522 0.10631 34 A8 -0.04929 0.02983 0.00377 0.10847 35 A9 0.06006 -0.01549 -0.00123 0.11409 36 A10 0.00117 0.01054 0.00177 0.12864 37 A11 0.02644 -0.02731 0.00195 0.14114 38 A12 0.07207 -0.09500 0.00753 0.14598 39 A13 -0.01630 0.01176 0.00278 0.15036 40 A14 -0.02890 0.04046 -0.00437 0.21909 41 A15 0.05889 -0.00640 0.01004 0.23570 42 A16 -0.01683 0.00061 0.00013 0.27142 43 A17 0.01162 -0.00897 0.00513 0.28296 44 A18 0.07123 -0.10653 -0.00300 0.29339 45 A19 -0.01345 -0.00452 -0.00688 0.31995 46 A20 0.01643 0.00430 0.00212 0.33424 47 A21 -0.01006 0.00770 -0.00315 0.34848 48 A22 0.00566 -0.00494 0.00249 0.36093 49 A23 0.00109 -0.02337 -0.00461 0.37479 50 A24 0.00123 0.01970 0.00174 0.39050 51 A25 -0.03248 0.03509 -0.00433 0.39678 52 A26 -0.00814 0.01717 -0.00151 0.40080 53 A27 0.03113 -0.04283 -0.00030 0.40145 54 A28 0.02041 0.00597 -0.00112 0.40704 55 A29 -0.00414 -0.02802 -0.00046 0.41257 56 A30 -0.00577 0.01005 -0.00192 0.42282 57 A31 -0.05127 0.07102 0.00510 0.42470 58 A32 0.13912 -0.09827 -0.00233 0.44197 59 A33 0.00892 -0.02109 -0.00386 0.45064 60 A34 -0.00081 0.00313 0.01286 0.51810 61 A35 -0.05301 0.03735 0.00146 0.61167 62 A36 -0.00527 0.00198 0.00328 0.94714 63 A37 -0.01127 0.01489 -0.00278 0.96682 64 A38 -0.00829 0.00350 0.000001000.00000 65 A39 0.17156 -0.09296 0.000001000.00000 66 A40 -0.00935 -0.00054 0.000001000.00000 67 A41 0.01116 0.02613 0.000001000.00000 68 A42 0.11874 -0.10034 0.000001000.00000 69 A43 -0.01372 0.00726 0.000001000.00000 70 A44 -0.04764 0.03207 0.000001000.00000 71 A45 -0.00538 0.01859 0.000001000.00000 72 A46 -0.03417 -0.00187 0.000001000.00000 73 A47 -0.00396 -0.02254 0.000001000.00000 74 A48 -0.02049 0.00065 0.000001000.00000 75 A49 0.01190 -0.00619 0.000001000.00000 76 A50 0.00866 0.00558 0.000001000.00000 77 A51 -0.01769 -0.00298 0.000001000.00000 78 A52 0.00646 -0.00427 0.000001000.00000 79 A53 0.01129 0.00715 0.000001000.00000 80 D1 -0.07321 0.01448 0.000001000.00000 81 D2 -0.08903 -0.00136 0.000001000.00000 82 D3 -0.05259 0.04419 0.000001000.00000 83 D4 -0.06841 0.02835 0.000001000.00000 84 D5 0.03615 0.02770 0.000001000.00000 85 D6 0.21436 -0.12789 0.000001000.00000 86 D7 0.10058 -0.01141 0.000001000.00000 87 D8 0.01545 0.00517 0.000001000.00000 88 D9 0.19366 -0.15042 0.000001000.00000 89 D10 0.07988 -0.03394 0.000001000.00000 90 D11 0.06170 -0.02222 0.000001000.00000 91 D12 -0.09418 0.10721 0.000001000.00000 92 D13 0.01404 -0.00981 0.000001000.00000 93 D14 0.04568 -0.03107 0.000001000.00000 94 D15 -0.11020 0.09836 0.000001000.00000 95 D16 -0.00199 -0.01866 0.000001000.00000 96 D17 -0.14816 0.08442 0.000001000.00000 97 D18 -0.14011 0.07815 0.000001000.00000 98 D19 -0.13425 0.11156 0.000001000.00000 99 D20 0.02504 -0.06480 0.000001000.00000 100 D21 0.03309 -0.07107 0.000001000.00000 101 D22 0.03895 -0.03766 0.000001000.00000 102 D23 -0.04298 0.01315 0.000001000.00000 103 D24 -0.03492 0.00689 0.000001000.00000 104 D25 -0.02907 0.04029 0.000001000.00000 105 D26 0.01476 -0.00874 0.000001000.00000 106 D27 0.00846 -0.00761 0.000001000.00000 107 D28 -0.00173 0.00443 0.000001000.00000 108 D29 0.01750 -0.00398 0.000001000.00000 109 D30 0.01120 -0.00285 0.000001000.00000 110 D31 0.00101 0.00919 0.000001000.00000 111 D32 0.04130 -0.02105 0.000001000.00000 112 D33 0.03500 -0.01992 0.000001000.00000 113 D34 0.02481 -0.00788 0.000001000.00000 114 D35 0.13773 -0.13008 0.000001000.00000 115 D36 0.13384 -0.08147 0.000001000.00000 116 D37 0.14048 -0.08513 0.000001000.00000 117 D38 -0.01060 -0.00435 0.000001000.00000 118 D39 -0.01449 0.04425 0.000001000.00000 119 D40 -0.00784 0.04060 0.000001000.00000 120 D41 0.03749 -0.07459 0.000001000.00000 121 D42 0.03360 -0.02598 0.000001000.00000 122 D43 0.04025 -0.02964 0.000001000.00000 123 D44 0.01447 0.01579 0.000001000.00000 124 D45 0.03383 0.01185 0.000001000.00000 125 D46 0.02673 -0.00538 0.000001000.00000 126 D47 0.01791 0.00648 0.000001000.00000 127 D48 0.03727 0.00254 0.000001000.00000 128 D49 0.03017 -0.01469 0.000001000.00000 129 D50 0.01419 0.03535 0.000001000.00000 130 D51 0.03355 0.03142 0.000001000.00000 131 D52 0.02645 0.01418 0.000001000.00000 132 D53 -0.01304 0.02045 0.000001000.00000 133 D54 0.00458 -0.03183 0.000001000.00000 134 D55 0.00229 -0.03221 0.000001000.00000 135 D56 0.01009 0.03662 0.000001000.00000 136 D57 0.02771 -0.01566 0.000001000.00000 137 D58 0.02542 -0.01605 0.000001000.00000 138 D59 0.00178 0.04433 0.000001000.00000 139 D60 0.01940 -0.00795 0.000001000.00000 140 D61 0.01711 -0.00834 0.000001000.00000 141 D62 0.04882 -0.09455 0.000001000.00000 142 D63 0.01658 -0.03375 0.000001000.00000 143 D64 0.01926 -0.05819 0.000001000.00000 144 D65 0.04116 -0.00459 0.000001000.00000 145 D66 0.16756 -0.06318 0.000001000.00000 146 D67 0.05629 -0.01118 0.000001000.00000 147 D68 -0.03114 0.00006 0.000001000.00000 148 D69 -0.23002 0.10534 0.000001000.00000 149 D70 -0.04747 0.00903 0.000001000.00000 150 D71 0.13530 -0.12936 0.000001000.00000 151 D72 0.13156 -0.13518 0.000001000.00000 152 D73 -0.06357 -0.02408 0.000001000.00000 153 D74 0.11898 -0.12039 0.000001000.00000 154 D75 -0.02967 -0.00083 0.000001000.00000 155 D76 -0.03341 -0.00665 0.000001000.00000 156 D77 -0.22854 0.10445 0.000001000.00000 157 D78 -0.04599 0.00814 0.000001000.00000 158 D79 -0.02712 -0.00728 0.000001000.00000 159 D80 -0.01491 0.00136 0.000001000.00000 160 D81 -0.19335 0.10877 0.000001000.00000 161 D82 -0.18114 0.11741 0.000001000.00000 162 D83 -0.02044 -0.02531 0.000001000.00000 163 D84 -0.00823 -0.01666 0.000001000.00000 164 D85 0.06909 0.01788 0.000001000.00000 165 D86 0.07266 0.01220 0.000001000.00000 166 D87 0.09715 0.03081 0.000001000.00000 167 D88 0.10072 0.02512 0.000001000.00000 168 D89 0.08326 0.00896 0.000001000.00000 169 D90 0.08683 0.00328 0.000001000.00000 170 D91 0.25848 -0.09198 0.000001000.00000 171 D92 0.26205 -0.09767 0.000001000.00000 172 D93 0.06243 0.01956 0.000001000.00000 173 D94 0.07193 0.02637 0.000001000.00000 174 D95 -0.09191 -0.01282 0.000001000.00000 175 D96 -0.08948 -0.01744 0.000001000.00000 RFO step: Lambda0=4.597292522D-05 Lambda=-7.69367754D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.06847536 RMS(Int)= 0.00282528 Iteration 2 RMS(Cart)= 0.00347578 RMS(Int)= 0.00105057 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00105056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 0.00038 0.00000 0.00032 0.00032 2.07902 R2 2.62546 0.00864 0.00000 0.02820 0.02809 2.65355 R3 2.63565 -0.00191 0.00000 -0.00108 -0.00131 2.63434 R4 2.07763 0.00032 0.00000 -0.00026 -0.00026 2.07737 R5 2.61823 0.01078 0.00000 0.04191 0.04202 2.66025 R6 2.08424 -0.00025 0.00000 -0.00191 -0.00191 2.08234 R7 2.83084 -0.00367 0.00000 -0.02210 -0.02138 2.80947 R8 4.15781 0.00208 0.00000 -0.01874 -0.01880 4.13901 R9 2.08349 -0.00009 0.00000 -0.00151 -0.00151 2.08198 R10 2.79560 0.00801 0.00000 0.03574 0.03456 2.83016 R11 4.07977 -0.00067 0.00000 -0.03224 -0.03298 4.04679 R12 2.12624 -0.00114 0.00000 -0.00182 -0.00182 2.12442 R13 2.12554 -0.00128 0.00000 -0.00038 -0.00038 2.12516 R14 2.86192 0.00642 0.00000 0.02702 0.02820 2.89012 R15 2.10934 0.00405 0.00000 0.02646 0.02736 2.13670 R16 2.13155 0.00024 0.00000 -0.00269 -0.00269 2.12886 R17 5.68693 0.00525 0.00000 0.09731 0.09774 5.78467 R18 2.06391 -0.00202 0.00000 -0.00067 -0.00067 2.06324 R19 2.68827 -0.00721 0.00000 -0.05322 -0.05288 2.63538 R20 2.81712 -0.00402 0.00000 -0.02371 -0.02328 2.79384 R21 2.06536 -0.00072 0.00000 0.00287 0.00287 2.06823 R22 2.82157 -0.00360 0.00000 -0.01078 -0.01040 2.81117 R23 2.30433 0.00381 0.00000 0.00170 0.00170 2.30603 R24 2.30806 -0.00127 0.00000 -0.00090 -0.00090 2.30716 R25 2.66022 0.00099 0.00000 0.01318 0.01211 2.67233 R26 2.65895 -0.00069 0.00000 0.00872 0.00763 2.66658 A1 2.09654 0.00051 0.00000 0.00469 0.00497 2.10152 A2 2.10043 -0.00046 0.00000 0.00824 0.00864 2.10907 A3 2.07161 -0.00006 0.00000 -0.01134 -0.01214 2.05947 A4 2.10701 0.00046 0.00000 -0.00902 -0.00889 2.09812 A5 2.04729 -0.00158 0.00000 0.01496 0.01456 2.06185 A6 2.11682 0.00100 0.00000 -0.00791 -0.00776 2.10906 A7 2.09118 -0.00192 0.00000 0.00157 0.00179 2.09297 A8 2.11257 0.00139 0.00000 -0.00839 -0.00926 2.10331 A9 1.62636 -0.00078 0.00000 -0.02583 -0.02445 1.60191 A10 2.01607 0.00079 0.00000 0.00940 0.01014 2.02621 A11 1.70412 0.00209 0.00000 0.03720 0.03664 1.74076 A12 1.71704 -0.00199 0.00000 -0.01715 -0.01885 1.69819 A13 2.11384 -0.00029 0.00000 -0.00808 -0.00828 2.10556 A14 2.04890 0.00101 0.00000 0.00351 0.00381 2.05271 A15 1.64349 -0.00174 0.00000 -0.00842 -0.00817 1.63532 A16 2.03330 -0.00014 0.00000 0.01122 0.01103 2.04434 A17 1.69398 0.00063 0.00000 -0.01115 -0.01080 1.68318 A18 1.76855 -0.00021 0.00000 0.00413 0.00330 1.77185 A19 1.89465 -0.00086 0.00000 -0.00059 0.00070 1.89535 A20 1.94370 -0.00317 0.00000 -0.02216 -0.02313 1.92057 A21 1.93038 0.00639 0.00000 0.07584 0.07583 2.00621 A22 1.84031 0.00100 0.00000 -0.00812 -0.00879 1.83152 A23 1.94355 -0.00238 0.00000 -0.03118 -0.03344 1.91011 A24 1.90964 -0.00137 0.00000 -0.01885 -0.01758 1.89206 A25 2.01325 -0.00618 0.00000 -0.07545 -0.07508 1.93817 A26 1.93708 -0.00124 0.00000 -0.01910 -0.01889 1.91819 A27 1.84635 0.00260 0.00000 0.02590 0.02445 1.87081 A28 1.87852 0.00529 0.00000 0.09051 0.09226 1.97077 A29 1.91429 0.00027 0.00000 -0.02353 -0.02574 1.88855 A30 1.86954 -0.00054 0.00000 0.00350 0.00367 1.87321 A31 1.23750 -0.00034 0.00000 -0.04123 -0.04226 1.19523 A32 1.58139 -0.00240 0.00000 0.00504 0.00807 1.58947 A33 1.83035 0.00222 0.00000 0.00197 -0.00004 1.83030 A34 1.69592 0.00138 0.00000 0.06594 0.06452 1.76044 A35 2.19916 0.00054 0.00000 0.00579 0.00462 2.20378 A36 2.14512 -0.00317 0.00000 -0.07603 -0.07723 2.06789 A37 1.85548 0.00216 0.00000 0.03758 0.03730 1.89278 A38 1.90058 0.00184 0.00000 0.02519 0.02578 1.92636 A39 1.55962 -0.00129 0.00000 -0.04345 -0.04334 1.51628 A40 1.71703 0.00065 0.00000 0.06368 0.06291 1.77994 A41 1.80581 0.00133 0.00000 0.08098 0.08123 1.88703 A42 2.15136 -0.00018 0.00000 -0.08873 -0.08930 2.06207 A43 0.97754 -0.00008 0.00000 0.05062 0.05350 1.03104 A44 2.20148 -0.00063 0.00000 0.00755 0.00769 2.20917 A45 1.86479 0.00085 0.00000 -0.00921 -0.01125 1.85354 A46 2.10077 -0.00080 0.00000 -0.01762 -0.01647 2.08430 A47 1.88215 -0.00096 0.00000 0.00048 -0.00069 1.88146 A48 2.35066 -0.00027 0.00000 0.01785 0.01750 2.36816 A49 1.91427 -0.00159 0.00000 -0.02831 -0.02774 1.88654 A50 2.01823 0.00185 0.00000 0.01056 0.01019 2.02842 A51 2.34902 0.00028 0.00000 0.00180 0.00143 2.35045 A52 1.90685 -0.00047 0.00000 -0.00369 -0.00306 1.90380 A53 2.02712 0.00021 0.00000 0.00219 0.00181 2.02893 D1 -0.05088 0.00018 0.00000 -0.00291 -0.00274 -0.05362 D2 -3.02827 0.00090 0.00000 0.01106 0.01152 -3.01675 D3 2.90862 0.00007 0.00000 0.00775 0.00748 2.91611 D4 -0.06877 0.00079 0.00000 0.02172 0.02175 -0.04703 D5 0.03563 -0.00012 0.00000 -0.03303 -0.03275 0.00289 D6 -2.71431 -0.00106 0.00000 -0.04276 -0.04294 -2.75724 D7 1.79282 0.00153 0.00000 -0.00480 -0.00434 1.78849 D8 -2.92345 -0.00012 0.00000 -0.04333 -0.04261 -2.96606 D9 0.60980 -0.00105 0.00000 -0.05306 -0.05280 0.55700 D10 -1.16626 0.00153 0.00000 -0.01509 -0.01420 -1.18046 D11 2.98276 -0.00163 0.00000 -0.05373 -0.05381 2.92895 D12 -0.61041 -0.00023 0.00000 -0.03451 -0.03458 -0.64499 D13 1.22299 -0.00122 0.00000 -0.03372 -0.03454 1.18845 D14 0.00635 -0.00084 0.00000 -0.03958 -0.03936 -0.03301 D15 2.69636 0.00056 0.00000 -0.02036 -0.02013 2.67623 D16 -1.75342 -0.00044 0.00000 -0.01957 -0.02009 -1.77352 D17 1.72225 -0.00018 0.00000 0.06514 0.06599 1.78824 D18 -2.54242 -0.00125 0.00000 0.04255 0.04317 -2.49924 D19 -0.41493 -0.00073 0.00000 0.05601 0.05739 -0.35754 D20 -1.04359 -0.00049 0.00000 0.05726 0.05774 -0.98585 D21 0.97492 -0.00156 0.00000 0.03467 0.03493 1.00985 D22 3.10242 -0.00104 0.00000 0.04813 0.04914 -3.13163 D23 -2.83535 -0.00204 0.00000 0.02147 0.02333 -2.81202 D24 -0.81683 -0.00311 0.00000 -0.00112 0.00051 -0.81632 D25 1.31066 -0.00258 0.00000 0.01234 0.01473 1.32538 D26 -1.12176 0.00130 0.00000 0.05298 0.05361 -1.06815 D27 1.10640 0.00152 0.00000 0.06126 0.06130 1.16771 D28 3.00956 0.00475 0.00000 0.12287 0.12345 3.13300 D29 0.98410 -0.00051 0.00000 0.05506 0.05564 1.03974 D30 -3.07092 -0.00028 0.00000 0.06334 0.06333 -3.00759 D31 -1.16776 0.00295 0.00000 0.12496 0.12547 -1.04229 D32 3.03176 0.00035 0.00000 0.06965 0.07020 3.10197 D33 -1.02325 0.00058 0.00000 0.07793 0.07790 -0.94536 D34 0.87990 0.00381 0.00000 0.13955 0.14004 1.01994 D35 0.76373 -0.00275 0.00000 0.02496 0.02350 0.78724 D36 2.90581 -0.00135 0.00000 0.07363 0.07474 2.98056 D37 -1.35537 -0.00114 0.00000 0.08280 0.08311 -1.27226 D38 -2.80852 -0.00147 0.00000 0.03835 0.03709 -2.77143 D39 -0.66644 -0.00007 0.00000 0.08702 0.08833 -0.57811 D40 1.35556 0.00014 0.00000 0.09619 0.09669 1.45226 D41 -0.99543 -0.00090 0.00000 0.03139 0.03001 -0.96543 D42 1.14665 0.00050 0.00000 0.08006 0.08125 1.22790 D43 -3.11453 0.00070 0.00000 0.08923 0.08961 -3.02492 D44 -0.95548 -0.00029 0.00000 0.06232 0.06274 -0.89274 D45 1.28342 -0.00106 0.00000 0.05842 0.05871 1.34213 D46 -2.89454 -0.00203 0.00000 0.03813 0.03791 -2.85663 D47 -3.08615 0.00023 0.00000 0.07401 0.07432 -3.01183 D48 -0.84725 -0.00053 0.00000 0.07010 0.07029 -0.77696 D49 1.25798 -0.00151 0.00000 0.04981 0.04949 1.30746 D50 1.12177 0.00024 0.00000 0.06450 0.06512 1.18689 D51 -2.92252 -0.00052 0.00000 0.06059 0.06110 -2.86142 D52 -0.81729 -0.00150 0.00000 0.04030 0.04029 -0.77700 D53 -0.24008 0.00146 0.00000 -0.04556 -0.04607 -0.28615 D54 -2.41303 0.00329 0.00000 -0.03856 -0.03679 -2.44982 D55 1.84191 0.00085 0.00000 -0.08048 -0.07935 1.76256 D56 -2.34842 -0.00020 0.00000 -0.07542 -0.07559 -2.42401 D57 1.76181 0.00163 0.00000 -0.06842 -0.06631 1.69551 D58 -0.26643 -0.00081 0.00000 -0.11034 -0.10887 -0.37530 D59 1.90732 0.00079 0.00000 -0.03579 -0.03653 1.87078 D60 -0.26564 0.00262 0.00000 -0.02879 -0.02726 -0.29289 D61 -2.29388 0.00019 0.00000 -0.07071 -0.06981 -2.36369 D62 -0.74561 0.00065 0.00000 -0.02270 -0.02134 -0.76695 D63 1.47256 -0.00426 0.00000 -0.06665 -0.06489 1.40767 D64 -2.75321 -0.00150 0.00000 -0.04559 -0.04259 -2.79580 D65 -1.15090 -0.00006 0.00000 0.08981 0.09081 -1.06009 D66 1.50051 0.00076 0.00000 0.10070 0.09915 1.59966 D67 -2.92094 -0.00022 0.00000 0.14727 0.14338 -2.77757 D68 -0.10029 0.00104 0.00000 -0.05377 -0.05478 -0.15507 D69 -1.90861 0.00158 0.00000 -0.02027 -0.02184 -1.93046 D70 1.73824 0.00290 0.00000 0.02461 0.02283 1.76107 D71 1.67850 -0.00010 0.00000 -0.04315 -0.04224 1.63626 D72 2.50264 0.00149 0.00000 -0.03383 -0.03398 2.46866 D73 -0.12983 0.00044 0.00000 -0.00965 -0.00930 -0.13913 D74 -2.76616 0.00176 0.00000 0.03523 0.03537 -2.73079 D75 -1.88495 -0.00198 0.00000 -0.13924 -0.13950 -2.02445 D76 -1.06081 -0.00040 0.00000 -0.12992 -0.13124 -1.19204 D77 2.58991 -0.00144 0.00000 -0.10574 -0.10657 2.48334 D78 -0.04642 -0.00013 0.00000 -0.06086 -0.06189 -0.10831 D79 1.30704 -0.00230 0.00000 -0.01380 -0.01526 1.29178 D80 -1.84133 -0.00291 0.00000 0.00683 0.00570 -1.83563 D81 -0.35800 0.00028 0.00000 -0.04926 -0.04711 -0.40511 D82 2.77681 -0.00033 0.00000 -0.02864 -0.02615 2.75066 D83 -3.09402 0.00103 0.00000 0.01974 0.01977 -3.07425 D84 0.04079 0.00043 0.00000 0.04036 0.04073 0.08152 D85 -1.11322 0.00107 0.00000 0.09314 0.09416 -1.01906 D86 2.00597 0.00217 0.00000 0.11151 0.11220 2.11817 D87 -1.42076 -0.00036 0.00000 0.16160 0.15962 -1.26115 D88 1.69843 0.00075 0.00000 0.17997 0.17766 1.87608 D89 -3.08096 -0.00142 0.00000 0.04366 0.04412 -3.03684 D90 0.03823 -0.00032 0.00000 0.06202 0.06216 0.10039 D91 0.53084 -0.00022 0.00000 0.07684 0.07668 0.60752 D92 -2.63316 0.00089 0.00000 0.09521 0.09472 -2.53844 D93 -0.01695 -0.00058 0.00000 -0.00062 0.00023 -0.01672 D94 3.11929 -0.00107 0.00000 0.01571 0.01662 3.13591 D95 -0.01256 0.00059 0.00000 -0.03694 -0.03750 -0.05006 D96 3.11126 0.00147 0.00000 -0.02235 -0.02318 3.08807 Item Value Threshold Converged? Maximum Force 0.010777 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.372678 0.001800 NO RMS Displacement 0.068274 0.001200 NO Predicted change in Energy=-5.817834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270265 -0.773321 0.274115 2 1 0 -2.036722 -1.234350 -0.366491 3 6 0 -0.789583 0.515540 -0.007938 4 1 0 -1.139389 1.053345 -0.900605 5 6 0 -0.607306 -1.520837 1.246243 6 1 0 -0.847749 -2.588153 1.377631 7 6 0 0.296059 0.999009 0.746634 8 1 0 0.833909 1.909335 0.437048 9 6 0 0.039838 -0.849014 2.403890 10 1 0 -0.620980 -0.971926 3.305013 11 1 0 0.995800 -1.377592 2.671171 12 6 0 0.349499 0.634512 2.198273 13 1 0 1.346089 0.941015 2.635690 14 1 0 -0.446059 1.236022 2.722078 15 6 0 1.179341 -1.695321 -0.008639 16 1 0 0.611902 -2.221315 -0.778975 17 6 0 1.683117 -0.397870 -0.096384 18 1 0 1.692145 0.239458 -0.986091 19 8 0 2.126001 -3.645628 1.239078 20 8 0 3.546365 0.565601 1.266447 21 8 0 3.045867 -1.610755 1.403056 22 6 0 2.065141 -2.482337 0.875518 23 6 0 2.816039 -0.326648 0.865067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100172 0.000000 3 C 1.404197 2.178538 0.000000 4 H 2.175730 2.514763 1.099297 0.000000 5 C 1.394033 2.173985 2.398547 3.393889 0.000000 6 H 2.165614 2.507668 3.399426 4.305337 1.101925 7 C 2.412011 3.415964 1.407744 2.185603 2.723106 8 H 3.413317 4.332315 2.185499 2.532970 3.807621 9 C 2.501608 3.483618 2.892553 3.991145 1.486705 10 H 3.106020 3.943746 3.635468 4.696562 2.130734 11 H 3.353517 4.294659 3.734858 4.819343 2.149626 12 C 2.882362 3.970479 2.485766 3.463417 2.543102 13 H 3.919348 5.018835 3.425039 4.323841 3.436136 14 H 3.272506 4.262886 2.844308 3.692954 3.131192 15 C 2.632604 3.268580 2.960501 3.705034 2.190270 16 H 2.597737 2.856475 3.170021 3.715537 2.465490 17 C 3.000116 3.822284 2.637496 3.274039 2.882662 18 H 3.374865 4.057150 2.681786 2.947422 3.656423 19 O 4.551476 5.071526 5.231730 6.109121 3.462045 20 O 5.096799 6.089102 4.519625 5.185586 4.648292 21 O 4.539251 5.394969 4.606812 5.469977 3.657643 22 C 3.795703 4.463780 4.232872 5.091627 2.864244 23 C 4.152905 5.088216 3.804199 4.546139 3.645638 6 7 8 9 10 6 H 0.000000 7 C 3.817615 0.000000 8 H 4.892859 1.101734 0.000000 9 C 2.205816 2.495463 3.479584 0.000000 10 H 2.525553 3.357209 4.317822 1.124193 0.000000 11 H 2.556830 3.137150 3.977612 1.124587 1.783339 12 C 3.534463 1.497655 2.227497 1.529384 2.178840 13 H 4.341735 2.162049 2.456420 2.228054 2.824305 14 H 4.073476 2.123509 2.704261 2.164420 2.290294 15 C 2.613042 2.934286 3.648493 2.799107 3.839889 16 H 2.629848 3.577391 4.311644 3.512990 4.445214 17 C 3.657231 2.141467 2.515731 3.025767 4.148241 18 H 4.475894 2.351235 2.355925 3.925158 5.023104 19 O 3.159215 5.016357 5.759372 3.678303 4.354616 20 O 5.409877 3.320020 3.138621 3.948499 4.887382 21 O 4.014499 3.847493 4.268133 3.258547 4.179870 22 C 2.957743 3.907177 4.582027 3.017535 3.924161 23 C 4.335951 2.849857 3.018552 3.216852 4.264132 11 12 13 14 15 11 H 0.000000 12 C 2.165617 0.000000 13 H 2.345186 1.130694 0.000000 14 H 2.985385 1.126542 1.818320 0.000000 15 C 2.704814 3.314697 3.737719 4.323367 0.000000 16 H 3.572500 4.133837 4.711613 5.032875 1.091822 17 C 3.015231 2.847771 3.061116 3.891878 1.394584 18 H 4.058979 3.478353 3.705298 4.394948 2.227499 19 O 2.910710 4.732400 4.857580 5.713605 2.501332 20 O 3.500661 3.330616 2.618583 4.302066 3.512892 21 O 2.421829 3.597776 3.304567 4.694412 2.341784 22 C 2.363963 3.795768 3.915939 4.852020 1.478435 23 C 2.771239 2.963965 2.627323 4.065920 2.305516 16 17 18 19 20 16 H 0.000000 17 C 2.222247 0.000000 18 H 2.695409 1.094463 0.000000 19 O 2.897188 3.539426 4.498167 0.000000 20 O 4.534504 2.501455 2.935716 4.444393 0.000000 21 O 3.325391 2.361461 3.311174 2.239141 2.237338 22 C 2.217517 2.331424 3.318566 1.220298 3.411272 23 C 3.339290 1.487606 2.238392 3.410523 1.220897 21 22 23 21 O 0.000000 22 C 1.414134 0.000000 23 C 1.411093 2.282751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145896 -1.163830 -0.477492 2 1 0 -2.638888 -1.970468 -1.040229 3 6 0 -2.380849 0.180327 -0.808867 4 1 0 -3.020315 0.435154 -1.665955 5 6 0 -1.125453 -1.445527 0.429521 6 1 0 -0.802299 -2.487142 0.587157 7 6 0 -1.612213 1.167318 -0.163276 8 1 0 -1.614858 2.207574 -0.526150 9 6 0 -0.796862 -0.487160 1.517570 10 1 0 -1.237357 -0.870598 2.478169 11 1 0 0.313649 -0.470569 1.694168 12 6 0 -1.269235 0.947569 1.277921 13 1 0 -0.517422 1.721065 1.616964 14 1 0 -2.211428 1.111982 1.873185 15 6 0 0.409505 -0.792181 -0.989747 16 1 0 0.110553 -1.565269 -1.700407 17 6 0 0.206284 0.580376 -1.129944 18 1 0 -0.169807 1.096552 -2.018745 19 8 0 2.286408 -1.971838 0.168833 20 8 0 1.465690 2.394365 0.045052 21 8 0 2.105040 0.258911 0.236761 22 6 0 1.635657 -1.004450 -0.191459 23 6 0 1.234242 1.240927 -0.281448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328073 0.8698889 0.6676467 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 470.1404815240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 0.034588 0.009266 -0.027091 Ang= 5.15 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) = -0.460984442703E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 0.004074836 0.009414092 -0.000874896 2 1 0.000604133 0.000547119 0.000383249 3 6 0.006401686 -0.004346544 0.005805569 4 1 0.000017282 0.000120947 0.000789909 5 6 -0.000530453 0.002901726 -0.001975503 6 1 0.001701703 -0.000485374 -0.000169063 7 6 -0.011194349 -0.005998127 -0.001481186 8 1 -0.001490970 0.000341576 0.001411203 9 6 0.007437533 0.004016816 0.008127027 10 1 -0.002376810 0.001485868 -0.000608426 11 1 0.000131302 -0.001441546 0.000770072 12 6 -0.002328645 -0.003100972 -0.009012755 13 1 -0.005249036 -0.006038343 -0.001454378 14 1 0.002068758 0.001039262 0.000318304 15 6 -0.014085636 -0.017720324 -0.009045505 16 1 -0.001962901 0.000435569 -0.001705065 17 6 0.005990979 0.016563797 -0.001394273 18 1 -0.000420396 -0.000732456 -0.000882138 19 8 0.000265249 0.001247089 -0.001045620 20 8 0.000426785 -0.001154251 -0.000276890 21 8 0.000859106 0.000141036 0.000755990 22 6 0.003498303 0.002108929 0.008989129 23 6 0.006161540 0.000654111 0.002575246 ------------------------------------------------------------------- Cartesian Forces: Max 0.017720324 RMS 0.005056069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011374950 RMS 0.002159216 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10710 -0.00164 0.00778 0.00797 0.00866 Eigenvalues --- 0.01132 0.01172 0.01519 0.01583 0.01904 Eigenvalues --- 0.02227 0.02417 0.02524 0.02899 0.03133 Eigenvalues --- 0.03374 0.03431 0.03620 0.03988 0.04272 Eigenvalues --- 0.04458 0.04674 0.04929 0.05303 0.05466 Eigenvalues --- 0.06559 0.06810 0.07463 0.08127 0.08862 Eigenvalues --- 0.09859 0.10097 0.10686 0.10892 0.11406 Eigenvalues --- 0.12870 0.14117 0.14833 0.15038 0.22116 Eigenvalues --- 0.23684 0.27195 0.28305 0.29387 0.31851 Eigenvalues --- 0.33106 0.34887 0.36146 0.37517 0.39076 Eigenvalues --- 0.39762 0.40084 0.40145 0.40717 0.41256 Eigenvalues --- 0.42270 0.42551 0.44207 0.45048 0.52771 Eigenvalues --- 0.61205 0.94716 0.966941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51911 0.50110 -0.17322 0.17036 -0.15458 D9 R19 D72 D35 D71 1 -0.14817 -0.14005 -0.13384 -0.12915 -0.12876 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00565 -0.00039 -0.00142 -0.10710 2 R2 -0.04825 0.17036 -0.00150 -0.00164 3 R3 0.07614 -0.15458 -0.00143 0.00778 4 R4 -0.00549 0.00060 0.00022 0.00797 5 R5 0.04991 -0.17322 -0.00179 0.00866 6 R6 -0.00598 -0.00363 -0.00056 0.01132 7 R7 0.00859 -0.03226 0.00034 0.01172 8 R8 -0.23545 0.51911 -0.00002 0.01519 9 R9 -0.00594 0.00153 0.00024 0.01583 10 R10 0.02665 -0.04572 0.00043 0.01904 11 R11 -0.24233 0.50110 -0.00029 0.02227 12 R12 -0.01015 0.00499 -0.00018 0.02417 13 R13 -0.01022 0.00064 0.00129 0.02524 14 R14 0.00873 0.01834 -0.00059 0.02899 15 R15 0.00823 0.00286 -0.00061 0.03133 16 R16 -0.01059 0.00251 -0.00214 0.03374 17 R17 0.04443 0.03559 -0.00004 0.03431 18 R18 -0.00409 -0.01774 0.00231 0.03620 19 R19 0.05154 -0.14005 0.00159 0.03988 20 R20 0.01080 0.02776 0.00086 0.04272 21 R21 -0.00458 -0.02074 0.00063 0.04458 22 R22 0.00533 0.02312 -0.00148 0.04674 23 R23 0.00714 -0.00137 -0.00084 0.04929 24 R24 0.00702 -0.00002 0.00308 0.05303 25 R25 0.00584 0.00577 -0.00258 0.05466 26 R26 0.01196 -0.00365 0.00030 0.06559 27 A1 0.00752 -0.04410 0.00218 0.06810 28 A2 0.00591 0.02402 -0.00072 0.07463 29 A3 -0.01027 0.02436 0.00047 0.08127 30 A4 0.01814 -0.03882 -0.00159 0.08862 31 A5 -0.03279 0.01030 -0.00284 0.09859 32 A6 0.01738 0.03066 0.00506 0.10097 33 A7 -0.01409 0.01186 0.00262 0.10686 34 A8 -0.04484 0.02613 0.00257 0.10892 35 A9 0.06393 -0.01514 0.00203 0.11406 36 A10 -0.00119 0.01242 -0.00022 0.12870 37 A11 0.02431 -0.02825 0.00416 0.14117 38 A12 0.07248 -0.09326 -0.00703 0.14833 39 A13 -0.01460 0.01203 0.00152 0.15038 40 A14 -0.02845 0.04005 0.00762 0.22116 41 A15 0.05992 -0.00615 -0.00578 0.23684 42 A16 -0.01780 -0.00149 -0.00012 0.27195 43 A17 0.01598 -0.00872 -0.00593 0.28305 44 A18 0.06834 -0.10559 0.00371 0.29387 45 A19 -0.01466 -0.00235 -0.00618 0.31851 46 A20 0.01907 0.00265 -0.00217 0.33106 47 A21 -0.01661 0.00593 -0.00550 0.34887 48 A22 0.00751 -0.00489 0.00166 0.36146 49 A23 0.00633 -0.02327 0.00277 0.37517 50 A24 0.00064 0.02065 -0.00234 0.39076 51 A25 -0.02634 0.03955 0.00438 0.39762 52 A26 -0.00528 0.01366 0.00142 0.40084 53 A27 0.03014 -0.04604 0.00053 0.40145 54 A28 0.01093 0.00487 0.00139 0.40717 55 A29 -0.00140 -0.02918 0.00001 0.41256 56 A30 -0.00593 0.01225 0.00097 0.42270 57 A31 -0.04140 0.06798 -0.00542 0.42551 58 A32 0.14026 -0.10200 0.00110 0.44207 59 A33 0.00986 -0.02173 0.00184 0.45048 60 A34 -0.00444 0.00430 -0.01832 0.52771 61 A35 -0.05911 0.04107 0.00404 0.61205 62 A36 -0.00388 0.00849 -0.00059 0.94716 63 A37 -0.01688 0.01569 0.00147 0.96694 64 A38 -0.01056 0.00164 0.000001000.00000 65 A39 0.17677 -0.09093 0.000001000.00000 66 A40 -0.01193 -0.00329 0.000001000.00000 67 A41 0.00165 0.02372 0.000001000.00000 68 A42 0.12889 -0.09604 0.000001000.00000 69 A43 -0.01503 0.00354 0.000001000.00000 70 A44 -0.05084 0.03184 0.000001000.00000 71 A45 -0.00480 0.01929 0.000001000.00000 72 A46 -0.03876 0.00255 0.000001000.00000 73 A47 -0.00534 -0.02200 0.000001000.00000 74 A48 -0.02401 0.00062 0.000001000.00000 75 A49 0.01502 -0.00641 0.000001000.00000 76 A50 0.00886 0.00571 0.000001000.00000 77 A51 -0.01864 -0.00227 0.000001000.00000 78 A52 0.00545 -0.00555 0.000001000.00000 79 A53 0.01320 0.00780 0.000001000.00000 80 D1 -0.07568 0.01682 0.000001000.00000 81 D2 -0.09444 0.00023 0.000001000.00000 82 D3 -0.05459 0.04716 0.000001000.00000 83 D4 -0.07335 0.03057 0.000001000.00000 84 D5 0.03946 0.02998 0.000001000.00000 85 D6 0.22098 -0.12471 0.000001000.00000 86 D7 0.10364 -0.01006 0.000001000.00000 87 D8 0.01813 0.00652 0.000001000.00000 88 D9 0.19964 -0.14817 0.000001000.00000 89 D10 0.08230 -0.03352 0.000001000.00000 90 D11 0.06853 -0.01864 0.000001000.00000 91 D12 -0.09048 0.10964 0.000001000.00000 92 D13 0.01553 -0.00665 0.000001000.00000 93 D14 0.04960 -0.02791 0.000001000.00000 94 D15 -0.10940 0.10038 0.000001000.00000 95 D16 -0.00339 -0.01591 0.000001000.00000 96 D17 -0.16183 0.08255 0.000001000.00000 97 D18 -0.15080 0.07685 0.000001000.00000 98 D19 -0.14711 0.11062 0.000001000.00000 99 D20 0.01529 -0.06621 0.000001000.00000 100 D21 0.02632 -0.07191 0.000001000.00000 101 D22 0.03002 -0.03814 0.000001000.00000 102 D23 -0.05131 0.01318 0.000001000.00000 103 D24 -0.04028 0.00748 0.000001000.00000 104 D25 -0.03659 0.04125 0.000001000.00000 105 D26 0.01196 -0.01150 0.000001000.00000 106 D27 0.00095 -0.00891 0.000001000.00000 107 D28 -0.01582 0.00274 0.000001000.00000 108 D29 0.01485 -0.00658 0.000001000.00000 109 D30 0.00384 -0.00398 0.000001000.00000 110 D31 -0.01292 0.00767 0.000001000.00000 111 D32 0.03846 -0.02488 0.000001000.00000 112 D33 0.02745 -0.02228 0.000001000.00000 113 D34 0.01068 -0.01064 0.000001000.00000 114 D35 0.13013 -0.12915 0.000001000.00000 115 D36 0.12135 -0.08429 0.000001000.00000 116 D37 0.12834 -0.08825 0.000001000.00000 117 D38 -0.02233 -0.00249 0.000001000.00000 118 D39 -0.03111 0.04237 0.000001000.00000 119 D40 -0.02411 0.03842 0.000001000.00000 120 D41 0.02983 -0.07400 0.000001000.00000 121 D42 0.02105 -0.02914 0.000001000.00000 122 D43 0.02804 -0.03310 0.000001000.00000 123 D44 0.00779 0.01555 0.000001000.00000 124 D45 0.02586 0.01161 0.000001000.00000 125 D46 0.02313 -0.00533 0.000001000.00000 126 D47 0.01003 0.00565 0.000001000.00000 127 D48 0.02811 0.00170 0.000001000.00000 128 D49 0.02538 -0.01524 0.000001000.00000 129 D50 0.00724 0.03564 0.000001000.00000 130 D51 0.02532 0.03169 0.000001000.00000 131 D52 0.02258 0.01475 0.000001000.00000 132 D53 -0.00264 0.02237 0.000001000.00000 133 D54 0.01641 -0.02970 0.000001000.00000 134 D55 0.01808 -0.02858 0.000001000.00000 135 D56 0.02360 0.03928 0.000001000.00000 136 D57 0.04264 -0.01280 0.000001000.00000 137 D58 0.04432 -0.01168 0.000001000.00000 138 D59 0.01109 0.04614 0.000001000.00000 139 D60 0.03014 -0.00593 0.000001000.00000 140 D61 0.03181 -0.00481 0.000001000.00000 141 D62 0.05556 -0.09829 0.000001000.00000 142 D63 0.02504 -0.03253 0.000001000.00000 143 D64 0.02588 -0.05768 0.000001000.00000 144 D65 0.03114 -0.00667 0.000001000.00000 145 D66 0.15181 -0.06469 0.000001000.00000 146 D67 0.04142 -0.01728 0.000001000.00000 147 D68 -0.02692 0.00506 0.000001000.00000 148 D69 -0.23044 0.10988 0.000001000.00000 149 D70 -0.04777 0.01161 0.000001000.00000 150 D71 0.13969 -0.12876 0.000001000.00000 151 D72 0.13561 -0.13384 0.000001000.00000 152 D73 -0.06383 -0.02394 0.000001000.00000 153 D74 0.11884 -0.12221 0.000001000.00000 154 D75 -0.01977 0.00363 0.000001000.00000 155 D76 -0.02385 -0.00145 0.000001000.00000 156 D77 -0.22329 0.10845 0.000001000.00000 157 D78 -0.04062 0.01018 0.000001000.00000 158 D79 -0.02975 -0.00705 0.000001000.00000 159 D80 -0.01802 -0.00022 0.000001000.00000 160 D81 -0.18995 0.10735 0.000001000.00000 161 D82 -0.17822 0.11418 0.000001000.00000 162 D83 -0.02624 -0.02410 0.000001000.00000 163 D84 -0.01451 -0.01727 0.000001000.00000 164 D85 0.06365 0.01521 0.000001000.00000 165 D86 0.06571 0.00896 0.000001000.00000 166 D87 0.08420 0.02548 0.000001000.00000 167 D88 0.08626 0.01923 0.000001000.00000 168 D89 0.08220 0.00756 0.000001000.00000 169 D90 0.08425 0.00132 0.000001000.00000 170 D91 0.25478 -0.09279 0.000001000.00000 171 D92 0.25684 -0.09904 0.000001000.00000 172 D93 0.06633 0.01922 0.000001000.00000 173 D94 0.07579 0.02457 0.000001000.00000 174 D95 -0.09377 -0.00960 0.000001000.00000 175 D96 -0.09223 -0.01458 0.000001000.00000 RFO step: Lambda0=1.880607081D-05 Lambda=-4.60390493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08798338 RMS(Int)= 0.00365882 Iteration 2 RMS(Cart)= 0.00452608 RMS(Int)= 0.00113668 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00113665 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07902 -0.00087 0.00000 -0.00051 -0.00051 2.07851 R2 2.65355 -0.00714 0.00000 -0.01213 -0.01048 2.64306 R3 2.63434 0.00025 0.00000 -0.00134 -0.00057 2.63377 R4 2.07737 -0.00059 0.00000 0.00012 0.00012 2.07749 R5 2.66025 -0.01058 0.00000 -0.01627 -0.01548 2.64477 R6 2.08234 0.00008 0.00000 0.00000 0.00000 2.08234 R7 2.80947 0.00207 0.00000 0.00267 0.00363 2.81309 R8 4.13901 -0.00221 0.00000 0.00850 0.00800 4.14701 R9 2.08198 -0.00084 0.00000 0.00079 0.00079 2.08277 R10 2.83016 -0.00417 0.00000 -0.00874 -0.00992 2.82024 R11 4.04679 0.00125 0.00000 0.01388 0.01289 4.05967 R12 2.12442 0.00075 0.00000 0.00207 0.00207 2.12649 R13 2.12516 0.00097 0.00000 -0.00052 -0.00052 2.12465 R14 2.89012 -0.00627 0.00000 -0.01098 -0.01054 2.87957 R15 2.13670 -0.00427 0.00000 -0.01484 -0.01259 2.12411 R16 2.12886 -0.00076 0.00000 0.00060 0.00060 2.12946 R17 5.78467 -0.00207 0.00000 -0.13383 -0.13420 5.65047 R18 2.06324 0.00201 0.00000 0.00023 0.00023 2.06348 R19 2.63538 0.01137 0.00000 0.02308 0.02121 2.65660 R20 2.79384 0.00595 0.00000 0.00981 0.00970 2.80354 R21 2.06823 0.00029 0.00000 -0.00161 -0.00161 2.06662 R22 2.81117 0.00634 0.00000 0.00277 0.00305 2.81422 R23 2.30603 -0.00149 0.00000 0.00005 0.00005 2.30608 R24 2.30716 -0.00068 0.00000 -0.00009 -0.00009 2.30707 R25 2.67233 0.00152 0.00000 -0.00374 -0.00409 2.66824 R26 2.66658 0.00053 0.00000 -0.00259 -0.00271 2.66387 A1 2.10152 -0.00062 0.00000 -0.00209 -0.00163 2.09989 A2 2.10907 -0.00035 0.00000 -0.00234 -0.00186 2.10721 A3 2.05947 0.00112 0.00000 0.00467 0.00366 2.06313 A4 2.09812 0.00002 0.00000 0.00241 0.00277 2.10089 A5 2.06185 0.00092 0.00000 -0.00182 -0.00277 2.05908 A6 2.10906 -0.00071 0.00000 0.00003 0.00054 2.10960 A7 2.09297 0.00217 0.00000 0.00239 0.00313 2.09610 A8 2.10331 -0.00126 0.00000 -0.00228 -0.00335 2.09996 A9 1.60191 -0.00154 0.00000 0.01903 0.01958 1.62149 A10 2.02621 -0.00096 0.00000 -0.00158 -0.00107 2.02513 A11 1.74076 -0.00192 0.00000 -0.02676 -0.02638 1.71438 A12 1.69819 0.00364 0.00000 0.01117 0.00968 1.70787 A13 2.10556 0.00044 0.00000 0.00020 0.00082 2.10638 A14 2.05271 -0.00015 0.00000 0.01337 0.01344 2.06615 A15 1.63532 0.00053 0.00000 -0.00383 -0.00435 1.63097 A16 2.04434 -0.00059 0.00000 -0.01208 -0.01255 2.03179 A17 1.68318 -0.00075 0.00000 0.00356 0.00460 1.68778 A18 1.77185 0.00100 0.00000 -0.00296 -0.00398 1.76786 A19 1.89535 0.00101 0.00000 -0.00969 -0.00870 1.88665 A20 1.92057 0.00093 0.00000 0.00482 0.00512 1.92569 A21 2.00621 -0.00434 0.00000 -0.01820 -0.02041 1.98580 A22 1.83152 -0.00016 0.00000 0.00993 0.00956 1.84108 A23 1.91011 0.00024 0.00000 0.00176 0.00161 1.91172 A24 1.89206 0.00268 0.00000 0.01395 0.01514 1.90720 A25 1.93817 0.00414 0.00000 0.03547 0.03290 1.97107 A26 1.91819 0.00090 0.00000 0.00825 0.00799 1.92618 A27 1.87081 -0.00129 0.00000 -0.00682 -0.00607 1.86474 A28 1.97077 -0.00372 0.00000 -0.03858 -0.03593 1.93484 A29 1.88855 -0.00044 0.00000 0.00846 0.00802 1.89657 A30 1.87321 0.00035 0.00000 -0.00685 -0.00741 1.86580 A31 1.19523 0.00106 0.00000 0.05814 0.05685 1.25209 A32 1.58947 0.00162 0.00000 -0.03270 -0.02983 1.55964 A33 1.83030 -0.00180 0.00000 0.02414 0.02065 1.85095 A34 1.76044 0.00000 0.00000 -0.00559 -0.00529 1.75515 A35 2.20378 0.00055 0.00000 0.00008 0.00005 2.20383 A36 2.06789 0.00305 0.00000 0.02662 0.02577 2.09366 A37 1.89278 -0.00339 0.00000 -0.01743 -0.01645 1.87633 A38 1.92636 -0.00314 0.00000 -0.02337 -0.02421 1.90215 A39 1.51628 0.00136 0.00000 0.03907 0.03965 1.55593 A40 1.77994 0.00204 0.00000 -0.04283 -0.04290 1.73704 A41 1.88703 -0.00225 0.00000 -0.09867 -0.10060 1.78643 A42 2.06207 0.00078 0.00000 0.10711 0.10722 2.16929 A43 1.03104 0.00289 0.00000 -0.03974 -0.03430 0.99674 A44 2.20917 0.00008 0.00000 -0.00765 -0.00692 2.20225 A45 1.85354 -0.00042 0.00000 0.01065 0.00873 1.86227 A46 2.08430 0.00029 0.00000 0.00856 0.00970 2.09400 A47 1.88146 0.00194 0.00000 0.00247 0.00160 1.88306 A48 2.36816 -0.00101 0.00000 -0.00901 -0.00875 2.35941 A49 1.88654 0.00182 0.00000 0.01224 0.01154 1.89808 A50 2.02842 -0.00080 0.00000 -0.00300 -0.00273 2.02568 A51 2.35045 0.00084 0.00000 0.00064 0.00063 2.35108 A52 1.90380 0.00016 0.00000 -0.00033 -0.00031 1.90348 A53 2.02893 -0.00101 0.00000 -0.00030 -0.00031 2.02862 D1 -0.05362 0.00022 0.00000 0.02086 0.02070 -0.03292 D2 -3.01675 -0.00117 0.00000 0.01700 0.01729 -2.99946 D3 2.91611 0.00121 0.00000 0.02222 0.02158 2.93768 D4 -0.04703 -0.00018 0.00000 0.01835 0.01817 -0.02886 D5 0.00289 0.00052 0.00000 0.02567 0.02562 0.02850 D6 -2.75724 0.00086 0.00000 0.03045 0.02972 -2.72753 D7 1.78849 -0.00229 0.00000 0.00622 0.00707 1.79556 D8 -2.96606 -0.00044 0.00000 0.02428 0.02471 -2.94135 D9 0.55700 -0.00010 0.00000 0.02906 0.02881 0.58581 D10 -1.18046 -0.00326 0.00000 0.00483 0.00617 -1.17429 D11 2.92895 0.00179 0.00000 0.01977 0.01922 2.94817 D12 -0.64499 0.00087 0.00000 0.02066 0.02062 -0.62437 D13 1.18845 0.00228 0.00000 0.01790 0.01635 1.20479 D14 -0.03301 0.00031 0.00000 0.01563 0.01555 -0.01746 D15 2.67623 -0.00061 0.00000 0.01652 0.01696 2.69319 D16 -1.77352 0.00080 0.00000 0.01376 0.01268 -1.76084 D17 1.78824 -0.00097 0.00000 -0.12233 -0.12171 1.66653 D18 -2.49924 -0.00010 0.00000 -0.11329 -0.11243 -2.61167 D19 -0.35754 0.00099 0.00000 -0.10436 -0.10340 -0.46094 D20 -0.98585 -0.00130 0.00000 -0.11857 -0.11868 -1.10453 D21 1.00985 -0.00043 0.00000 -0.10953 -0.10940 0.90045 D22 -3.13163 0.00066 0.00000 -0.10060 -0.10038 3.05118 D23 -2.81202 -0.00081 0.00000 -0.09359 -0.09345 -2.90548 D24 -0.81632 0.00005 0.00000 -0.08455 -0.08417 -0.90049 D25 1.32538 0.00115 0.00000 -0.07562 -0.07514 1.25024 D26 -1.06815 -0.00122 0.00000 -0.09055 -0.09113 -1.15929 D27 1.16771 -0.00048 0.00000 -0.09637 -0.09707 1.07063 D28 3.13300 -0.00472 0.00000 -0.10961 -0.11036 3.02265 D29 1.03974 0.00040 0.00000 -0.08765 -0.08760 0.95214 D30 -3.00759 0.00114 0.00000 -0.09348 -0.09354 -3.10112 D31 -1.04229 -0.00310 0.00000 -0.10671 -0.10682 -1.14911 D32 3.10197 -0.00009 0.00000 -0.09271 -0.09249 3.00948 D33 -0.94536 0.00064 0.00000 -0.09853 -0.09843 -1.04379 D34 1.01994 -0.00360 0.00000 -0.11177 -0.11171 0.90823 D35 0.78724 0.00071 0.00000 -0.08871 -0.09015 0.69708 D36 2.98056 -0.00045 0.00000 -0.10691 -0.10688 2.87368 D37 -1.27226 -0.00029 0.00000 -0.11451 -0.11488 -1.38715 D38 -2.77143 0.00007 0.00000 -0.08507 -0.08580 -2.85723 D39 -0.57811 -0.00109 0.00000 -0.10326 -0.10253 -0.68064 D40 1.45226 -0.00092 0.00000 -0.11086 -0.11054 1.34172 D41 -0.96543 -0.00043 0.00000 -0.08661 -0.08682 -1.05224 D42 1.22790 -0.00159 0.00000 -0.10481 -0.10354 1.12435 D43 -3.02492 -0.00143 0.00000 -0.11241 -0.11155 -3.13647 D44 -0.89274 0.00013 0.00000 -0.10181 -0.10113 -0.99387 D45 1.34213 0.00012 0.00000 -0.09856 -0.09744 1.24469 D46 -2.85663 0.00082 0.00000 -0.08392 -0.08260 -2.93923 D47 -3.01183 -0.00029 0.00000 -0.10187 -0.10187 -3.11371 D48 -0.77696 -0.00031 0.00000 -0.09862 -0.09818 -0.87515 D49 1.30746 0.00040 0.00000 -0.08398 -0.08335 1.22411 D50 1.18689 0.00031 0.00000 -0.08952 -0.08909 1.09780 D51 -2.86142 0.00029 0.00000 -0.08628 -0.08540 -2.94683 D52 -0.77700 0.00099 0.00000 -0.07164 -0.07057 -0.84757 D53 -0.28615 0.00007 0.00000 0.12763 0.12781 -0.15834 D54 -2.44982 -0.00152 0.00000 0.11837 0.11961 -2.33021 D55 1.76256 0.00059 0.00000 0.14467 0.14486 1.90742 D56 -2.42401 0.00166 0.00000 0.15202 0.15214 -2.27187 D57 1.69551 0.00007 0.00000 0.14276 0.14394 1.83944 D58 -0.37530 0.00219 0.00000 0.16905 0.16919 -0.20611 D59 1.87078 0.00029 0.00000 0.13193 0.13166 2.00244 D60 -0.29289 -0.00129 0.00000 0.12266 0.12346 -0.16943 D61 -2.36369 0.00082 0.00000 0.14896 0.14871 -2.21498 D62 -0.76695 0.00050 0.00000 0.03197 0.03381 -0.73314 D63 1.40767 0.00389 0.00000 0.05648 0.05635 1.46403 D64 -2.79580 0.00137 0.00000 0.03955 0.04097 -2.75484 D65 -1.06009 0.00108 0.00000 -0.11894 -0.11603 -1.17612 D66 1.59966 -0.00141 0.00000 -0.12520 -0.12740 1.47226 D67 -2.77757 -0.00037 0.00000 -0.17697 -0.17958 -2.95714 D68 -0.15507 -0.00160 0.00000 0.11022 0.10966 -0.04540 D69 -1.93046 -0.00087 0.00000 0.08089 0.07998 -1.85048 D70 1.76107 -0.00085 0.00000 0.05574 0.05429 1.81536 D71 1.63626 -0.00069 0.00000 0.08685 0.08715 1.72341 D72 2.46866 -0.00257 0.00000 0.08766 0.08535 2.55401 D73 -0.13913 0.00003 0.00000 0.05752 0.05747 -0.08167 D74 -2.73079 0.00006 0.00000 0.03236 0.03178 -2.69901 D75 -2.02445 0.00046 0.00000 0.11272 0.11323 -1.91122 D76 -1.19204 -0.00142 0.00000 0.11354 0.11142 -1.08062 D77 2.48334 0.00119 0.00000 0.08339 0.08355 2.56689 D78 -0.10831 0.00121 0.00000 0.05823 0.05786 -0.05046 D79 1.29178 0.00244 0.00000 -0.02533 -0.02287 1.26891 D80 -1.83563 0.00158 0.00000 -0.04768 -0.04458 -1.88021 D81 -0.40511 -0.00026 0.00000 0.00906 0.00872 -0.39640 D82 2.75066 -0.00112 0.00000 -0.01329 -0.01299 2.73767 D83 -3.07425 -0.00065 0.00000 -0.00673 -0.00765 -3.08190 D84 0.08152 -0.00151 0.00000 -0.02908 -0.02936 0.05216 D85 -1.01906 -0.00217 0.00000 -0.11430 -0.11436 -1.13342 D86 2.11817 -0.00304 0.00000 -0.10812 -0.10869 2.00948 D87 -1.26115 -0.00133 0.00000 -0.20325 -0.20598 -1.46712 D88 1.87608 -0.00220 0.00000 -0.19707 -0.20032 1.67577 D89 -3.03684 0.00059 0.00000 -0.07426 -0.07315 -3.11000 D90 0.10039 -0.00028 0.00000 -0.06809 -0.06749 0.03290 D91 0.60752 0.00067 0.00000 -0.09105 -0.09066 0.51686 D92 -2.53844 -0.00020 0.00000 -0.08487 -0.08500 -2.62344 D93 -0.01672 0.00115 0.00000 -0.01552 -0.01435 -0.03108 D94 3.13591 0.00049 0.00000 -0.03284 -0.03130 3.10461 D95 -0.05006 -0.00067 0.00000 0.05098 0.04977 -0.00029 D96 3.08807 -0.00136 0.00000 0.05588 0.05426 -3.14085 Item Value Threshold Converged? Maximum Force 0.011375 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.405755 0.001800 NO RMS Displacement 0.087587 0.001200 NO Predicted change in Energy=-4.092132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274956 -0.747877 0.251691 2 1 0 -2.038188 -1.180995 -0.411383 3 6 0 -0.779104 0.537808 0.012183 4 1 0 -1.125061 1.113827 -0.857936 5 6 0 -0.636053 -1.532393 1.210247 6 1 0 -0.873045 -2.605302 1.293563 7 6 0 0.309601 0.974379 0.775641 8 1 0 0.850666 1.896497 0.507892 9 6 0 -0.029496 -0.901874 2.414628 10 1 0 -0.778150 -0.957615 3.252890 11 1 0 0.856966 -1.498916 2.763640 12 6 0 0.391737 0.547217 2.203249 13 1 0 1.425661 0.726298 2.606209 14 1 0 -0.306412 1.214153 2.784280 15 6 0 1.192803 -1.707074 0.009993 16 1 0 0.637311 -2.287261 -0.729705 17 6 0 1.677193 -0.397485 -0.153240 18 1 0 1.628816 0.199356 -1.068348 19 8 0 2.163219 -3.527103 1.425798 20 8 0 3.598324 0.658570 1.055175 21 8 0 3.054522 -1.477109 1.432158 22 6 0 2.085736 -2.396285 0.973651 23 6 0 2.836969 -0.252050 0.769553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099901 0.000000 3 C 1.398649 2.172322 0.000000 4 H 2.172483 2.509864 1.099360 0.000000 5 C 1.393733 2.172360 2.396154 3.393964 0.000000 6 H 2.167269 2.508596 3.395570 4.303996 1.101926 7 C 2.398230 3.400996 1.399550 2.178595 2.714231 8 H 3.402443 4.319895 2.178970 2.526174 3.802752 9 C 2.500636 3.478375 2.899369 3.996622 1.488623 10 H 3.049262 3.881301 3.569099 4.616287 2.126723 11 H 3.379206 4.308568 3.794138 4.885762 2.154821 12 C 2.874667 3.965798 2.484296 3.463030 2.523328 13 H 3.874310 4.974121 3.409617 4.319336 3.361705 14 H 3.346886 4.352935 2.892300 3.734432 3.182728 15 C 2.658629 3.300548 2.987961 3.752769 2.194502 16 H 2.643786 2.912635 3.246173 3.832728 2.440225 17 C 3.000321 3.805861 2.633539 3.260872 2.915171 18 H 3.327408 3.972894 2.660860 2.909359 3.649738 19 O 4.574239 5.150852 5.213354 6.129148 3.444017 20 O 5.135419 6.107786 4.501587 5.116406 4.770148 21 O 4.546390 5.424207 4.557730 5.424610 3.697654 22 C 3.812181 4.516857 4.211963 5.097531 2.865384 23 C 4.173962 5.101441 3.778024 4.495779 3.727650 6 7 8 9 10 6 H 0.000000 7 C 3.805392 0.000000 8 H 4.884122 1.102154 0.000000 9 C 2.206814 2.514277 3.498744 0.000000 10 H 2.561804 3.324539 4.281823 1.125288 0.000000 11 H 2.525500 3.220083 4.076428 1.124314 1.790524 12 C 3.516472 1.492407 2.214816 1.523805 2.175982 13 H 4.255191 2.158266 2.470409 2.192061 2.847901 14 H 4.139027 2.114614 2.643173 2.165848 2.271279 15 C 2.592700 2.925142 3.653858 2.815072 3.868168 16 H 2.544787 3.607181 4.368180 3.500109 4.430863 17 C 3.670342 2.148287 2.526379 3.124282 4.236056 18 H 4.438923 2.396098 2.443427 4.011712 5.079878 19 O 3.175862 4.911409 5.655155 3.560563 4.311866 20 O 5.541013 3.315656 3.062940 4.176622 5.157085 21 O 4.088742 3.738369 4.134303 3.287447 4.274846 22 C 2.983357 3.815134 4.491136 2.963762 3.932753 23 C 4.424544 2.809227 2.937706 3.368259 4.442282 11 12 13 14 15 11 H 0.000000 12 C 2.171897 0.000000 13 H 2.302125 1.124031 0.000000 14 H 2.952053 1.126859 1.808255 0.000000 15 C 2.781850 3.245598 3.565930 4.298590 0.000000 16 H 3.587924 4.086171 4.564138 5.049614 1.091944 17 C 3.223990 2.845681 2.990103 3.893724 1.405810 18 H 4.261926 3.514928 3.717702 4.429183 2.233249 19 O 2.758561 4.510284 4.475353 5.515801 2.501743 20 O 3.884410 3.407737 2.670348 4.306441 3.532026 21 O 2.569547 3.432623 2.981038 4.512981 2.354026 22 C 2.349300 3.611890 3.584895 4.694253 1.483570 23 C 3.074325 2.945076 2.514411 4.011199 2.323211 16 17 18 19 20 16 H 0.000000 17 C 2.232694 0.000000 18 H 2.698338 1.093610 0.000000 19 O 2.917498 3.538939 4.515844 0.000000 20 O 4.542171 2.503250 2.932437 4.440354 0.000000 21 O 3.342590 2.361379 3.331022 2.235383 2.235836 22 C 2.238581 2.330664 3.334050 1.220323 3.409796 23 C 3.350874 1.489221 2.245280 3.407429 1.220847 21 22 23 21 O 0.000000 22 C 1.411970 0.000000 23 C 1.409661 2.281174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264417 -0.896010 -0.589754 2 1 0 -2.846593 -1.556517 -1.248984 3 6 0 -2.348833 0.493114 -0.729144 4 1 0 -2.973380 0.935637 -1.518261 5 6 0 -1.281275 -1.415245 0.250672 6 1 0 -1.060114 -2.494709 0.241433 7 6 0 -1.462223 1.282431 0.012233 8 1 0 -1.362327 2.360629 -0.193322 9 6 0 -0.872279 -0.675036 1.475749 10 1 0 -1.457108 -1.086757 2.344503 11 1 0 0.206608 -0.881779 1.715211 12 6 0 -1.087655 0.830705 1.384429 13 1 0 -0.180324 1.387395 1.745389 14 1 0 -1.939067 1.115203 2.065583 15 6 0 0.348217 -0.749641 -1.059888 16 1 0 0.007475 -1.454465 -1.821111 17 6 0 0.250644 0.651468 -1.120512 18 1 0 -0.114948 1.237051 -1.968696 19 8 0 2.089603 -2.108126 0.115191 20 8 0 1.688232 2.313892 0.077798 21 8 0 2.081773 0.121653 0.273180 22 6 0 1.525280 -1.079046 -0.219058 23 6 0 1.333026 1.193755 -0.253244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238734 0.8760243 0.6720877 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 470.3204149542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998274 -0.041487 -0.002977 0.041473 Ang= -6.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494979703514E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 0.001768436 0.001697702 -0.000198268 2 1 0.000342603 0.000057566 0.000083724 3 6 0.003069325 -0.001018662 0.001627848 4 1 -0.000140225 0.000146495 0.000388936 5 6 -0.000016924 0.000837890 -0.000268646 6 1 0.000694447 -0.000252335 0.000137818 7 6 -0.004496282 -0.001748038 -0.000844172 8 1 -0.000662112 0.000144553 0.000626415 9 6 0.002606936 0.000723389 0.002002489 10 1 -0.001104399 0.000990939 -0.000666118 11 1 -0.000256875 -0.000914029 0.000462394 12 6 -0.001786093 -0.000296845 -0.002394110 13 1 -0.000768937 -0.001484413 -0.000463297 14 1 0.001152449 0.000412363 0.000378810 15 6 -0.005001868 -0.003866963 -0.003229138 16 1 -0.000341311 0.000128784 -0.000681705 17 6 0.001837542 0.003914725 -0.000073838 18 1 -0.000474506 -0.000318808 -0.000094713 19 8 -0.000203419 0.000273888 0.000018112 20 8 -0.000155360 -0.000762159 -0.000069413 21 8 0.000382365 0.000342789 -0.000130734 22 6 0.001341941 0.001108871 0.002623498 23 6 0.002212267 -0.000117702 0.000764108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005001868 RMS 0.001526845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003948596 RMS 0.000647602 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10725 0.00181 0.00707 0.00791 0.00837 Eigenvalues --- 0.01101 0.01155 0.01501 0.01587 0.01840 Eigenvalues --- 0.02229 0.02428 0.02534 0.02904 0.03125 Eigenvalues --- 0.03392 0.03434 0.03668 0.04007 0.04281 Eigenvalues --- 0.04469 0.04700 0.04965 0.05352 0.05564 Eigenvalues --- 0.06576 0.06845 0.07478 0.08233 0.08937 Eigenvalues --- 0.09912 0.10185 0.10717 0.10931 0.11491 Eigenvalues --- 0.12969 0.14323 0.15061 0.15092 0.22219 Eigenvalues --- 0.23872 0.27140 0.28611 0.29414 0.32389 Eigenvalues --- 0.33655 0.34985 0.36124 0.37554 0.39090 Eigenvalues --- 0.39772 0.40097 0.40148 0.40713 0.41257 Eigenvalues --- 0.42309 0.42624 0.44227 0.45146 0.53136 Eigenvalues --- 0.61284 0.94717 0.967011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51813 0.50486 -0.17195 0.16914 -0.15695 D9 R19 D72 D35 D71 1 -0.14802 -0.14034 -0.13436 -0.13110 -0.12817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00500 -0.00035 -0.00003 -0.10725 2 R2 -0.04760 0.16914 -0.00110 0.00181 3 R3 0.07375 -0.15695 -0.00151 0.00707 4 R4 -0.00491 0.00063 -0.00062 0.00791 5 R5 0.05023 -0.17195 0.00025 0.00837 6 R6 -0.00534 -0.00372 -0.00041 0.01101 7 R7 0.00561 -0.02769 0.00012 0.01155 8 R8 -0.22854 0.51813 -0.00003 0.01501 9 R9 -0.00538 0.00157 0.00015 0.01587 10 R10 0.02560 -0.04596 0.00033 0.01840 11 R11 -0.23607 0.50486 0.00008 0.02229 12 R12 -0.00925 0.00499 0.00002 0.02428 13 R13 -0.00909 0.00060 0.00015 0.02534 14 R14 0.00982 0.01956 -0.00011 0.02904 15 R15 0.00783 0.00598 0.00027 0.03125 16 R16 -0.00951 0.00261 -0.00079 0.03392 17 R17 0.08008 0.02749 0.00030 0.03434 18 R18 -0.00367 -0.01756 0.00077 0.03668 19 R19 0.05001 -0.14034 0.00045 0.04007 20 R20 0.00883 0.02719 0.00046 0.04281 21 R21 -0.00395 -0.02073 0.00030 0.04469 22 R22 0.00503 0.02385 -0.00023 0.04700 23 R23 0.00637 -0.00154 -0.00027 0.04965 24 R24 0.00628 0.00015 0.00088 0.05352 25 R25 0.00429 0.00557 -0.00160 0.05564 26 R26 0.01049 -0.00307 0.00000 0.06576 27 A1 0.00733 -0.04313 0.00067 0.06845 28 A2 0.00599 0.02515 -0.00080 0.07478 29 A3 -0.01046 0.02221 0.00039 0.08233 30 A4 0.01713 -0.04018 -0.00043 0.08937 31 A5 -0.03111 0.01226 -0.00055 0.09912 32 A6 0.01641 0.02986 0.00111 0.10185 33 A7 -0.01363 0.01233 0.00012 0.10717 34 A8 -0.04651 0.02808 0.00020 0.10931 35 A9 0.06202 -0.01657 -0.00001 0.11491 36 A10 0.00064 0.01025 0.00022 0.12969 37 A11 0.02490 -0.02782 0.00089 0.14323 38 A12 0.07121 -0.09186 0.00038 0.15061 39 A13 -0.01419 0.01074 -0.00223 0.15092 40 A14 -0.02898 0.03805 0.00227 0.22219 41 A15 0.05881 -0.00431 -0.00152 0.23872 42 A16 -0.01629 0.00135 -0.00072 0.27140 43 A17 0.01163 -0.00919 -0.00109 0.28611 44 A18 0.07172 -0.10738 0.00141 0.29414 45 A19 -0.01272 -0.00438 0.00096 0.32389 46 A20 0.01890 0.00336 -0.00049 0.33655 47 A21 -0.01647 0.00912 0.00121 0.34985 48 A22 0.00541 -0.00476 0.00136 0.36124 49 A23 0.00565 -0.02351 0.00039 0.37554 50 A24 0.00073 0.01842 -0.00031 0.39090 51 A25 -0.02660 0.03299 0.00122 0.39772 52 A26 -0.00856 0.01948 0.00081 0.40097 53 A27 0.02934 -0.04388 0.00028 0.40148 54 A28 0.01570 0.00529 0.00042 0.40713 55 A29 -0.00316 -0.02776 -0.00014 0.41257 56 A30 -0.00507 0.00984 0.00009 0.42309 57 A31 -0.05202 0.07172 -0.00106 0.42624 58 A32 0.14182 -0.09797 0.00010 0.44227 59 A33 0.00785 -0.02066 0.00077 0.45146 60 A34 -0.00576 0.00177 -0.00589 0.53136 61 A35 -0.05653 0.03875 0.00021 0.61284 62 A36 -0.00556 0.00579 -0.00010 0.94717 63 A37 -0.01452 0.01683 -0.00017 0.96701 64 A38 -0.00762 0.00173 0.000001000.00000 65 A39 0.17201 -0.09373 0.000001000.00000 66 A40 -0.01164 -0.00047 0.000001000.00000 67 A41 0.01450 0.02190 0.000001000.00000 68 A42 0.11755 -0.09947 0.000001000.00000 69 A43 -0.01654 0.00784 0.000001000.00000 70 A44 -0.04865 0.03406 0.000001000.00000 71 A45 -0.00479 0.01774 0.000001000.00000 72 A46 -0.03615 0.00002 0.000001000.00000 73 A47 -0.00369 -0.02245 0.000001000.00000 74 A48 -0.02155 0.00116 0.000001000.00000 75 A49 0.01442 -0.00695 0.000001000.00000 76 A50 0.00720 0.00584 0.000001000.00000 77 A51 -0.01797 -0.00307 0.000001000.00000 78 A52 0.00740 -0.00439 0.000001000.00000 79 A53 0.01057 0.00747 0.000001000.00000 80 D1 -0.07610 0.01631 0.000001000.00000 81 D2 -0.09311 0.00080 0.000001000.00000 82 D3 -0.05685 0.04656 0.000001000.00000 83 D4 -0.07385 0.03105 0.000001000.00000 84 D5 0.03541 0.02869 0.000001000.00000 85 D6 0.21271 -0.12460 0.000001000.00000 86 D7 0.09949 -0.01170 0.000001000.00000 87 D8 0.01595 0.00527 0.000001000.00000 88 D9 0.19325 -0.14802 0.000001000.00000 89 D10 0.08002 -0.03512 0.000001000.00000 90 D11 0.06350 -0.02158 0.000001000.00000 91 D12 -0.09456 0.10878 0.000001000.00000 92 D13 0.01613 -0.00991 0.000001000.00000 93 D14 0.04636 -0.02981 0.000001000.00000 94 D15 -0.11170 0.10055 0.000001000.00000 95 D16 -0.00101 -0.01814 0.000001000.00000 96 D17 -0.14271 0.08330 0.000001000.00000 97 D18 -0.13333 0.07697 0.000001000.00000 98 D19 -0.12988 0.11046 0.000001000.00000 99 D20 0.03018 -0.06424 0.000001000.00000 100 D21 0.03956 -0.07058 0.000001000.00000 101 D22 0.04301 -0.03709 0.000001000.00000 102 D23 -0.03644 0.01395 0.000001000.00000 103 D24 -0.02706 0.00761 0.000001000.00000 104 D25 -0.02361 0.04110 0.000001000.00000 105 D26 0.01966 -0.01291 0.000001000.00000 106 D27 0.01169 -0.01091 0.000001000.00000 107 D28 -0.00383 0.00155 0.000001000.00000 108 D29 0.02172 -0.00768 0.000001000.00000 109 D30 0.01375 -0.00568 0.000001000.00000 110 D31 -0.00177 0.00677 0.000001000.00000 111 D32 0.04502 -0.02525 0.000001000.00000 112 D33 0.03705 -0.02325 0.000001000.00000 113 D34 0.02153 -0.01080 0.000001000.00000 114 D35 0.14426 -0.13110 0.000001000.00000 115 D36 0.13851 -0.08455 0.000001000.00000 116 D37 0.14449 -0.08737 0.000001000.00000 117 D38 -0.00642 -0.00445 0.000001000.00000 118 D39 -0.01217 0.04210 0.000001000.00000 119 D40 -0.00619 0.03927 0.000001000.00000 120 D41 0.04186 -0.07465 0.000001000.00000 121 D42 0.03611 -0.02809 0.000001000.00000 122 D43 0.04209 -0.03092 0.000001000.00000 123 D44 0.01818 0.01290 0.000001000.00000 124 D45 0.03672 0.01041 0.000001000.00000 125 D46 0.03094 -0.00701 0.000001000.00000 126 D47 0.02068 0.00404 0.000001000.00000 127 D48 0.03922 0.00155 0.000001000.00000 128 D49 0.03344 -0.01587 0.000001000.00000 129 D50 0.01692 0.03143 0.000001000.00000 130 D51 0.03546 0.02894 0.000001000.00000 131 D52 0.02968 0.01152 0.000001000.00000 132 D53 -0.02288 0.02421 0.000001000.00000 133 D54 -0.00372 -0.03042 0.000001000.00000 134 D55 -0.00469 -0.02870 0.000001000.00000 135 D56 0.00057 0.04078 0.000001000.00000 136 D57 0.01974 -0.01385 0.000001000.00000 137 D58 0.01876 -0.01214 0.000001000.00000 138 D59 -0.00942 0.04922 0.000001000.00000 139 D60 0.00974 -0.00541 0.000001000.00000 140 D61 0.00876 -0.00370 0.000001000.00000 141 D62 0.04700 -0.09350 0.000001000.00000 142 D63 0.01768 -0.03243 0.000001000.00000 143 D64 0.01949 -0.05706 0.000001000.00000 144 D65 0.04327 -0.00734 0.000001000.00000 145 D66 0.17082 -0.06712 0.000001000.00000 146 D67 0.05932 -0.01574 0.000001000.00000 147 D68 -0.03552 0.00037 0.000001000.00000 148 D69 -0.23514 0.10717 0.000001000.00000 149 D70 -0.05406 0.00851 0.000001000.00000 150 D71 0.13257 -0.12817 0.000001000.00000 151 D72 0.12853 -0.13436 0.000001000.00000 152 D73 -0.06705 -0.02137 0.000001000.00000 153 D74 0.11403 -0.12003 0.000001000.00000 154 D75 -0.02659 0.00032 0.000001000.00000 155 D76 -0.03062 -0.00587 0.000001000.00000 156 D77 -0.22620 0.10712 0.000001000.00000 157 D78 -0.04512 0.00846 0.000001000.00000 158 D79 -0.02395 -0.00958 0.000001000.00000 159 D80 -0.01122 -0.00020 0.000001000.00000 160 D81 -0.18642 0.10350 0.000001000.00000 161 D82 -0.17369 0.11288 0.000001000.00000 162 D83 -0.02232 -0.02613 0.000001000.00000 163 D84 -0.00959 -0.01675 0.000001000.00000 164 D85 0.07061 0.01550 0.000001000.00000 165 D86 0.07202 0.01020 0.000001000.00000 166 D87 0.10149 0.02582 0.000001000.00000 167 D88 0.10290 0.02052 0.000001000.00000 168 D89 0.08504 0.00828 0.000001000.00000 169 D90 0.08645 0.00298 0.000001000.00000 170 D91 0.25794 -0.09483 0.000001000.00000 171 D92 0.25935 -0.10013 0.000001000.00000 172 D93 0.06347 0.01969 0.000001000.00000 173 D94 0.07331 0.02704 0.000001000.00000 174 D95 -0.09262 -0.01282 0.000001000.00000 175 D96 -0.09147 -0.01701 0.000001000.00000 RFO step: Lambda0=7.450274585D-09 Lambda=-1.08847398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03415136 RMS(Int)= 0.00069001 Iteration 2 RMS(Cart)= 0.00079305 RMS(Int)= 0.00017013 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07851 -0.00031 0.00000 -0.00057 -0.00057 2.07794 R2 2.64306 -0.00159 0.00000 -0.00340 -0.00315 2.63991 R3 2.63377 -0.00056 0.00000 0.00388 0.00403 2.63781 R4 2.07749 -0.00019 0.00000 0.00010 0.00010 2.07759 R5 2.64477 -0.00395 0.00000 -0.01066 -0.01057 2.63420 R6 2.08234 0.00011 0.00000 0.00047 0.00047 2.08281 R7 2.81309 0.00015 0.00000 0.00173 0.00181 2.81490 R8 4.14701 -0.00128 0.00000 -0.03257 -0.03260 4.11441 R9 2.08277 -0.00036 0.00000 0.00020 0.00020 2.08297 R10 2.82024 -0.00120 0.00000 -0.00694 -0.00703 2.81321 R11 4.05967 0.00041 0.00000 0.02658 0.02656 4.08623 R12 2.12649 0.00019 0.00000 0.00159 0.00159 2.12807 R13 2.12465 0.00043 0.00000 -0.00010 -0.00010 2.12455 R14 2.87957 -0.00143 0.00000 -0.00445 -0.00447 2.87511 R15 2.12411 -0.00059 0.00000 -0.00143 -0.00114 2.12297 R16 2.12946 -0.00027 0.00000 -0.00028 -0.00028 2.12918 R17 5.65047 -0.00017 0.00000 -0.09292 -0.09309 5.55738 R18 2.06348 0.00057 0.00000 0.00118 0.00118 2.06465 R19 2.65660 0.00243 0.00000 0.00519 0.00487 2.66146 R20 2.80354 0.00202 0.00000 0.01002 0.00999 2.81354 R21 2.06662 -0.00007 0.00000 -0.00077 -0.00077 2.06586 R22 2.81422 0.00194 0.00000 0.00103 0.00101 2.81523 R23 2.30608 -0.00026 0.00000 0.00015 0.00015 2.30622 R24 2.30707 -0.00068 0.00000 -0.00053 -0.00053 2.30653 R25 2.66824 0.00018 0.00000 -0.00709 -0.00703 2.66121 R26 2.66387 -0.00042 0.00000 -0.00175 -0.00169 2.66218 A1 2.09989 -0.00012 0.00000 0.00104 0.00112 2.10101 A2 2.10721 -0.00022 0.00000 -0.00115 -0.00108 2.10613 A3 2.06313 0.00041 0.00000 -0.00078 -0.00095 2.06218 A4 2.10089 0.00007 0.00000 0.00141 0.00149 2.10238 A5 2.05908 0.00020 0.00000 -0.00011 -0.00035 2.05873 A6 2.10960 -0.00020 0.00000 0.00047 0.00056 2.11016 A7 2.09610 0.00065 0.00000 0.00647 0.00657 2.10267 A8 2.09996 -0.00027 0.00000 -0.00408 -0.00440 2.09555 A9 1.62149 -0.00093 0.00000 0.00140 0.00157 1.62307 A10 2.02513 -0.00032 0.00000 -0.00497 -0.00478 2.02036 A11 1.71438 -0.00042 0.00000 -0.01158 -0.01162 1.70275 A12 1.70787 0.00124 0.00000 0.01726 0.01719 1.72506 A13 2.10638 0.00012 0.00000 -0.00091 -0.00081 2.10558 A14 2.06615 0.00024 0.00000 0.01639 0.01612 2.08227 A15 1.63097 -0.00023 0.00000 -0.00820 -0.00812 1.62286 A16 2.03179 -0.00037 0.00000 -0.00847 -0.00843 2.02336 A17 1.68778 -0.00008 0.00000 0.00767 0.00768 1.69546 A18 1.76786 0.00038 0.00000 -0.01619 -0.01621 1.75166 A19 1.88665 0.00032 0.00000 -0.00495 -0.00485 1.88180 A20 1.92569 -0.00011 0.00000 -0.00561 -0.00540 1.92029 A21 1.98580 -0.00114 0.00000 -0.00332 -0.00403 1.98178 A22 1.84108 0.00008 0.00000 0.00624 0.00616 1.84724 A23 1.91172 -0.00024 0.00000 -0.00984 -0.00977 1.90195 A24 1.90720 0.00116 0.00000 0.01779 0.01808 1.92529 A25 1.97107 0.00097 0.00000 0.00831 0.00744 1.97851 A26 1.92618 0.00020 0.00000 -0.00008 0.00014 1.92632 A27 1.86474 -0.00026 0.00000 0.00094 0.00124 1.86598 A28 1.93484 -0.00094 0.00000 -0.00829 -0.00779 1.92704 A29 1.89657 -0.00006 0.00000 0.00441 0.00441 1.90099 A30 1.86580 0.00006 0.00000 -0.00560 -0.00578 1.86002 A31 1.25209 0.00025 0.00000 0.03329 0.03326 1.28534 A32 1.55964 0.00043 0.00000 0.00522 0.00541 1.56505 A33 1.85095 -0.00025 0.00000 0.00887 0.00863 1.85959 A34 1.75515 -0.00024 0.00000 -0.01072 -0.01064 1.74451 A35 2.20383 0.00026 0.00000 -0.00007 -0.00004 2.20380 A36 2.09366 0.00091 0.00000 0.00949 0.00952 2.10318 A37 1.87633 -0.00111 0.00000 -0.01110 -0.01119 1.86514 A38 1.90215 -0.00092 0.00000 -0.01148 -0.01142 1.89073 A39 1.55593 0.00030 0.00000 0.00550 0.00546 1.56139 A40 1.73704 0.00077 0.00000 0.00474 0.00469 1.74173 A41 1.78643 -0.00044 0.00000 -0.02544 -0.02573 1.76070 A42 2.16929 0.00010 0.00000 0.02884 0.02888 2.19816 A43 0.99674 0.00091 0.00000 0.00023 0.00079 0.99754 A44 2.20225 -0.00010 0.00000 -0.00637 -0.00625 2.19600 A45 1.86227 -0.00008 0.00000 0.00598 0.00581 1.86808 A46 2.09400 0.00014 0.00000 0.00101 0.00107 2.09508 A47 1.88306 0.00035 0.00000 -0.00066 -0.00078 1.88228 A48 2.35941 -0.00042 0.00000 -0.00678 -0.00670 2.35270 A49 1.89808 0.00065 0.00000 0.00796 0.00780 1.90587 A50 2.02568 -0.00024 0.00000 -0.00119 -0.00110 2.02458 A51 2.35108 0.00028 0.00000 0.00299 0.00307 2.35415 A52 1.90348 0.00022 0.00000 -0.00019 -0.00036 1.90312 A53 2.02862 -0.00050 0.00000 -0.00279 -0.00271 2.02591 D1 -0.03292 0.00013 0.00000 0.02394 0.02391 -0.00901 D2 -2.99946 -0.00034 0.00000 0.01263 0.01261 -2.98685 D3 2.93768 0.00054 0.00000 0.01802 0.01800 2.95568 D4 -0.02886 0.00007 0.00000 0.00670 0.00670 -0.02216 D5 0.02850 0.00019 0.00000 -0.00508 -0.00511 0.02339 D6 -2.72753 0.00008 0.00000 0.00369 0.00364 -2.72389 D7 1.79556 -0.00076 0.00000 -0.01668 -0.01667 1.77890 D8 -2.94135 -0.00023 0.00000 0.00065 0.00060 -2.94075 D9 0.58581 -0.00033 0.00000 0.00942 0.00934 0.59515 D10 -1.17429 -0.00118 0.00000 -0.01095 -0.01096 -1.18525 D11 2.94817 0.00047 0.00000 0.00157 0.00151 2.94968 D12 -0.62437 0.00033 0.00000 0.01779 0.01791 -0.60646 D13 1.20479 0.00068 0.00000 -0.00226 -0.00241 1.20238 D14 -0.01746 -0.00004 0.00000 -0.00990 -0.00994 -0.02740 D15 2.69319 -0.00017 0.00000 0.00632 0.00646 2.69965 D16 -1.76084 0.00018 0.00000 -0.01373 -0.01386 -1.77470 D17 1.66653 -0.00027 0.00000 -0.07031 -0.07033 1.59620 D18 -2.61167 -0.00005 0.00000 -0.06864 -0.06855 -2.68022 D19 -0.46094 0.00055 0.00000 -0.05199 -0.05188 -0.51283 D20 -1.10453 -0.00058 0.00000 -0.06432 -0.06440 -1.16893 D21 0.90045 -0.00036 0.00000 -0.06265 -0.06262 0.83783 D22 3.05118 0.00025 0.00000 -0.04600 -0.04595 3.00523 D23 -2.90548 -0.00068 0.00000 -0.05904 -0.05902 -2.96449 D24 -0.90049 -0.00046 0.00000 -0.05736 -0.05724 -0.95773 D25 1.25024 0.00015 0.00000 -0.04071 -0.04057 1.20966 D26 -1.15929 -0.00023 0.00000 -0.01944 -0.01961 -1.17889 D27 1.07063 0.00015 0.00000 -0.01581 -0.01581 1.05483 D28 3.02265 -0.00123 0.00000 -0.02920 -0.02940 2.99325 D29 0.95214 0.00018 0.00000 -0.01426 -0.01427 0.93787 D30 -3.10112 0.00056 0.00000 -0.01062 -0.01047 -3.11160 D31 -1.14911 -0.00082 0.00000 -0.02401 -0.02407 -1.17318 D32 3.00948 0.00005 0.00000 -0.01802 -0.01798 2.99149 D33 -1.04379 0.00043 0.00000 -0.01438 -0.01418 -1.05797 D34 0.90823 -0.00095 0.00000 -0.02778 -0.02777 0.88045 D35 0.69708 -0.00014 0.00000 -0.05908 -0.05937 0.63771 D36 2.87368 -0.00049 0.00000 -0.06387 -0.06399 2.80969 D37 -1.38715 -0.00046 0.00000 -0.07001 -0.07008 -1.45722 D38 -2.85723 -0.00016 0.00000 -0.04203 -0.04221 -2.89944 D39 -0.68064 -0.00051 0.00000 -0.04682 -0.04683 -0.72747 D40 1.34172 -0.00048 0.00000 -0.05297 -0.05292 1.28881 D41 -1.05224 -0.00016 0.00000 -0.04489 -0.04487 -1.09712 D42 1.12435 -0.00051 0.00000 -0.04968 -0.04950 1.07486 D43 -3.13647 -0.00048 0.00000 -0.05582 -0.05558 3.09113 D44 -0.99387 0.00006 0.00000 -0.02170 -0.02174 -1.01560 D45 1.24469 -0.00015 0.00000 -0.02917 -0.02907 1.21562 D46 -2.93923 0.00010 0.00000 -0.02674 -0.02654 -2.96577 D47 -3.11371 -0.00001 0.00000 -0.02044 -0.02056 -3.13426 D48 -0.87515 -0.00022 0.00000 -0.02791 -0.02789 -0.90304 D49 1.22411 0.00004 0.00000 -0.02548 -0.02536 1.19875 D50 1.09780 0.00031 0.00000 -0.00986 -0.01000 1.08780 D51 -2.94683 0.00010 0.00000 -0.01734 -0.01733 -2.96416 D52 -0.84757 0.00036 0.00000 -0.01490 -0.01480 -0.86237 D53 -0.15834 0.00018 0.00000 0.07444 0.07442 -0.08392 D54 -2.33021 -0.00010 0.00000 0.07471 0.07471 -2.25551 D55 1.90742 0.00040 0.00000 0.08363 0.08356 1.99098 D56 -2.27187 0.00071 0.00000 0.09024 0.09029 -2.18158 D57 1.83944 0.00044 0.00000 0.09051 0.09058 1.93002 D58 -0.20611 0.00094 0.00000 0.09943 0.09943 -0.10668 D59 2.00244 0.00010 0.00000 0.07834 0.07832 2.08076 D60 -0.16943 -0.00017 0.00000 0.07861 0.07861 -0.09082 D61 -2.21498 0.00033 0.00000 0.08752 0.08746 -2.12752 D62 -0.73314 0.00025 0.00000 0.00769 0.00835 -0.72479 D63 1.46403 0.00097 0.00000 0.01234 0.01239 1.47641 D64 -2.75484 0.00041 0.00000 0.00975 0.01004 -2.74480 D65 -1.17612 0.00040 0.00000 -0.03098 -0.03081 -1.20693 D66 1.47226 -0.00046 0.00000 -0.04150 -0.04186 1.43040 D67 -2.95714 0.00015 0.00000 -0.05377 -0.05364 -3.01079 D68 -0.04540 -0.00075 0.00000 0.01976 0.01971 -0.02569 D69 -1.85048 -0.00034 0.00000 0.02529 0.02507 -1.82540 D70 1.81536 -0.00029 0.00000 0.02305 0.02283 1.83820 D71 1.72341 -0.00027 0.00000 0.03374 0.03383 1.75724 D72 2.55401 -0.00067 0.00000 0.04190 0.04171 2.59572 D73 -0.08167 0.00014 0.00000 0.03927 0.03919 -0.04247 D74 -2.69901 0.00018 0.00000 0.03704 0.03696 -2.66206 D75 -1.91122 0.00006 0.00000 0.03248 0.03253 -1.87870 D76 -1.08062 -0.00033 0.00000 0.04064 0.04041 -1.04021 D77 2.56689 0.00048 0.00000 0.03801 0.03789 2.60478 D78 -0.05046 0.00052 0.00000 0.03578 0.03565 -0.01481 D79 1.26891 0.00038 0.00000 -0.02952 -0.02938 1.23954 D80 -1.88021 0.00013 0.00000 -0.03113 -0.03099 -1.91120 D81 -0.39640 -0.00020 0.00000 -0.03157 -0.03162 -0.42802 D82 2.73767 -0.00046 0.00000 -0.03318 -0.03324 2.70443 D83 -3.08190 -0.00035 0.00000 -0.02770 -0.02768 -3.10958 D84 0.05216 -0.00060 0.00000 -0.02932 -0.02929 0.02287 D85 -1.13342 -0.00065 0.00000 -0.03851 -0.03849 -1.17190 D86 2.00948 -0.00095 0.00000 -0.03935 -0.03943 1.97004 D87 -1.46712 -0.00018 0.00000 -0.06443 -0.06459 -1.53171 D88 1.67577 -0.00048 0.00000 -0.06527 -0.06553 1.61023 D89 -3.11000 0.00007 0.00000 -0.02976 -0.02973 -3.13973 D90 0.03290 -0.00022 0.00000 -0.03060 -0.03068 0.00222 D91 0.51686 0.00019 0.00000 -0.02903 -0.02905 0.48780 D92 -2.62344 -0.00010 0.00000 -0.02988 -0.03000 -2.65344 D93 -0.03108 0.00042 0.00000 0.00950 0.00965 -0.02143 D94 3.10461 0.00022 0.00000 0.00819 0.00834 3.11294 D95 -0.00029 -0.00014 0.00000 0.01251 0.01242 0.01213 D96 -3.14085 -0.00037 0.00000 0.01184 0.01166 -3.12918 Item Value Threshold Converged? Maximum Force 0.003949 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.140233 0.001800 NO RMS Displacement 0.034106 0.001200 NO Predicted change in Energy=-6.469588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267481 -0.749587 0.238744 2 1 0 -2.015826 -1.184104 -0.439706 3 6 0 -0.780850 0.541518 0.020113 4 1 0 -1.134539 1.132736 -0.836671 5 6 0 -0.629898 -1.540438 1.196077 6 1 0 -0.852702 -2.617334 1.269864 7 6 0 0.297128 0.972917 0.791460 8 1 0 0.831248 1.903667 0.539674 9 6 0 -0.053221 -0.913498 2.418062 10 1 0 -0.844588 -0.928147 3.219116 11 1 0 0.792420 -1.541799 2.810611 12 6 0 0.408797 0.520397 2.205301 13 1 0 1.461062 0.652090 2.576088 14 1 0 -0.237397 1.207637 2.821431 15 6 0 1.190761 -1.704956 0.013471 16 1 0 0.649348 -2.300105 -0.725698 17 6 0 1.673455 -0.393860 -0.164243 18 1 0 1.603727 0.194573 -1.082927 19 8 0 2.148777 -3.478119 1.498331 20 8 0 3.631869 0.668404 0.981014 21 8 0 3.061719 -1.443086 1.431134 22 6 0 2.083914 -2.363187 1.006300 23 6 0 2.851333 -0.236950 0.734285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099601 0.000000 3 C 1.396982 2.171260 0.000000 4 H 2.171941 2.510377 1.099415 0.000000 5 C 1.395867 2.173375 2.395875 3.395966 0.000000 6 H 2.173414 2.515877 3.397850 4.310446 1.102176 7 C 2.391760 3.393858 1.393958 2.173941 2.709252 8 H 3.396319 4.312697 2.173535 2.520512 3.798378 9 C 2.500144 3.477339 2.897701 3.993696 1.489582 10 H 3.015516 3.850233 3.521022 4.558587 2.124542 11 H 3.388995 4.310308 3.821290 4.916194 2.151675 12 C 2.879255 3.972428 2.488122 3.465607 2.518821 13 H 3.856529 4.955338 3.401676 4.314520 3.329222 14 H 3.400304 4.417947 2.930262 3.767251 3.216792 15 C 2.646967 3.280070 2.988969 3.765933 2.177251 16 H 2.647355 2.903516 3.267494 3.870267 2.430388 17 C 2.989657 3.783010 2.632970 3.266111 2.910421 18 H 3.298801 3.926277 2.650146 2.904977 3.632245 19 O 4.549975 5.134435 5.188962 6.123103 3.401030 20 O 5.154153 6.111194 4.517911 5.122326 4.804986 21 O 4.543645 5.417433 4.549172 5.420920 3.700373 22 C 3.797986 4.504336 4.197231 5.096710 2.842130 23 C 4.180070 5.095547 3.782698 4.497901 3.745838 6 7 8 9 10 6 H 0.000000 7 C 3.800116 0.000000 8 H 4.879377 1.102260 0.000000 9 C 2.204673 2.515381 3.499578 0.000000 10 H 2.579341 3.288020 4.243467 1.126128 0.000000 11 H 2.497419 3.262833 4.126730 1.124262 1.795338 12 C 3.508814 1.488688 2.205950 1.521441 2.167273 13 H 4.212939 2.154662 2.471860 2.183825 2.868215 14 H 4.173292 2.112249 2.613977 2.166990 2.255750 15 C 2.566457 2.928284 3.664465 2.820630 3.875853 16 H 2.517749 3.624706 4.393854 3.507065 4.435726 17 C 3.658138 2.162342 2.546261 3.149561 4.251249 18 H 4.413218 2.413782 2.480033 4.028675 5.075659 19 O 3.130820 4.872371 5.623036 3.503139 4.292283 20 O 5.566946 3.353976 3.092594 4.259977 5.253260 21 O 4.089934 3.726824 4.119522 3.310188 4.326809 22 C 2.959353 3.790560 4.471349 2.943130 3.941068 23 C 4.435420 2.826837 2.949722 3.424800 4.506880 11 12 13 14 15 11 H 0.000000 12 C 2.183167 0.000000 13 H 2.305479 1.123427 0.000000 14 H 2.935990 1.126713 1.803770 0.000000 15 C 2.830068 3.219904 3.492239 4.290393 0.000000 16 H 3.619527 4.074782 4.502902 5.066823 1.092566 17 C 3.308133 2.837246 2.940839 3.889781 1.408385 18 H 4.339682 3.513754 3.690266 4.433965 2.231779 19 O 2.703908 4.417632 4.323557 5.422245 2.503341 20 O 4.036693 3.450939 2.693869 4.318463 3.539489 21 O 2.657521 3.390074 2.874507 4.454596 2.361955 22 C 2.366046 3.543823 3.456020 4.629684 1.488859 23 C 3.202012 2.950161 2.472950 3.997907 2.330689 16 17 18 19 20 16 H 0.000000 17 C 2.235575 0.000000 18 H 2.694785 1.093204 0.000000 19 O 2.929558 3.535922 4.522018 0.000000 20 O 4.540962 2.505076 2.932189 4.434054 0.000000 21 O 3.347527 2.360801 3.335891 2.231443 2.232951 22 C 2.249839 2.327423 3.337302 1.220400 3.404020 23 C 3.352148 1.489755 2.246106 3.403311 1.220565 21 22 23 21 O 0.000000 22 C 1.408252 0.000000 23 C 1.408767 2.276798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290262 -0.793176 -0.628398 2 1 0 -2.885230 -1.400385 -1.325845 3 6 0 -2.331664 0.601669 -0.693613 4 1 0 -2.952488 1.106126 -1.447811 5 6 0 -1.324389 -1.386055 0.186481 6 1 0 -1.129999 -2.469237 0.125483 7 6 0 -1.421893 1.319393 0.081181 8 1 0 -1.290386 2.403704 -0.066982 9 6 0 -0.910132 -0.724478 1.455166 10 1 0 -1.565980 -1.120567 2.280479 11 1 0 0.138328 -1.028883 1.723554 12 6 0 -1.026070 0.792031 1.415874 13 1 0 -0.066334 1.267276 1.755192 14 1 0 -1.820925 1.116660 2.145465 15 6 0 0.316241 -0.728530 -1.084902 16 1 0 -0.033700 -1.399669 -1.872819 17 6 0 0.267543 0.678843 -1.106767 18 1 0 -0.094783 1.293709 -1.934870 19 8 0 1.985758 -2.163023 0.107431 20 8 0 1.795466 2.266886 0.084441 21 8 0 2.080531 0.060249 0.273015 22 6 0 1.473485 -1.107419 -0.228205 23 6 0 1.381718 1.167452 -0.246973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234068 0.8781252 0.6738717 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 470.4954570791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.013857 -0.001069 0.017309 Ang= -2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501764871119E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.001471730 -0.001437554 0.000642293 2 1 -0.000015634 0.000043194 0.000160203 3 6 -0.001116117 -0.000835639 -0.000098572 4 1 0.000001230 -0.000039723 0.000024820 5 6 -0.000498136 0.000954023 -0.000978356 6 1 -0.000158006 0.000046495 -0.000121862 7 6 0.001154849 0.000793795 -0.000631178 8 1 -0.000288459 0.000230989 0.000026179 9 6 -0.000389151 -0.000491036 0.000939889 10 1 -0.000542475 -0.000059907 -0.000471839 11 1 0.000123298 0.000462208 0.000414608 12 6 -0.000269969 0.000038836 0.000409110 13 1 0.000126127 -0.000651261 -0.000216112 14 1 0.000569524 0.000186488 0.000419795 15 6 -0.000676035 -0.000820467 0.001115398 16 1 0.000312395 0.000110118 0.000067743 17 6 0.001820715 0.002116030 -0.001275011 18 1 -0.000314880 0.000121486 0.000114295 19 8 -0.000347809 -0.000628399 0.000271975 20 8 -0.000119656 0.000021128 -0.000255038 21 8 0.000559821 0.000579792 0.000126104 22 6 -0.001102524 -0.001455679 -0.000679256 23 6 -0.000300838 0.000715082 -0.000005184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116030 RMS 0.000686447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749474 RMS 0.000329769 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 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 --- -0.10742 0.00095 0.00577 0.00780 0.00897 Eigenvalues --- 0.01070 0.01151 0.01472 0.01592 0.01814 Eigenvalues --- 0.02221 0.02429 0.02539 0.02894 0.03100 Eigenvalues --- 0.03411 0.03428 0.03686 0.04009 0.04287 Eigenvalues --- 0.04458 0.04715 0.04977 0.05372 0.05487 Eigenvalues --- 0.06573 0.06848 0.07491 0.08288 0.08958 Eigenvalues --- 0.09917 0.10197 0.10730 0.10955 0.11529 Eigenvalues --- 0.13002 0.14377 0.15059 0.15186 0.22200 Eigenvalues --- 0.23943 0.27134 0.28724 0.29438 0.32594 Eigenvalues --- 0.33850 0.35070 0.36120 0.37543 0.39091 Eigenvalues --- 0.39762 0.40091 0.40149 0.40705 0.41256 Eigenvalues --- 0.42326 0.42640 0.44210 0.45188 0.53088 Eigenvalues --- 0.61304 0.94711 0.966951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51790 0.50591 -0.17205 0.16903 -0.15691 D9 R19 D72 D35 D71 1 -0.14775 -0.14093 -0.13581 -0.13094 -0.12766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00466 -0.00034 -0.00043 -0.10742 2 R2 -0.04797 0.16903 -0.00080 0.00095 3 R3 0.07189 -0.15691 -0.00068 0.00577 4 R4 -0.00463 0.00065 -0.00003 0.00780 5 R5 0.05053 -0.17205 -0.00004 0.00897 6 R6 -0.00507 -0.00373 -0.00002 0.01070 7 R7 0.00474 -0.02650 -0.00005 0.01151 8 R8 -0.22204 0.51790 0.00014 0.01472 9 R9 -0.00508 0.00158 0.00036 0.01592 10 R10 0.02496 -0.04491 0.00026 0.01814 11 R11 -0.23453 0.50591 0.00009 0.02221 12 R12 -0.00884 0.00495 -0.00041 0.02429 13 R13 -0.00854 0.00060 0.00002 0.02539 14 R14 0.01038 0.01976 0.00040 0.02894 15 R15 0.00705 0.00761 0.00057 0.03100 16 R16 -0.00893 0.00264 -0.00037 0.03411 17 R17 0.09885 0.02545 -0.00013 0.03428 18 R18 -0.00355 -0.01744 -0.00013 0.03686 19 R19 0.05026 -0.14093 0.00006 0.04009 20 R20 0.00754 0.02719 -0.00022 0.04287 21 R21 -0.00365 -0.02074 0.00029 0.04458 22 R22 0.00503 0.02414 -0.00002 0.04715 23 R23 0.00598 -0.00162 0.00021 0.04977 24 R24 0.00596 0.00021 -0.00010 0.05372 25 R25 0.00370 0.00531 -0.00041 0.05487 26 R26 0.00960 -0.00287 0.00051 0.06573 27 A1 0.00721 -0.04284 -0.00062 0.06848 28 A2 0.00588 0.02544 0.00068 0.07491 29 A3 -0.01022 0.02178 -0.00011 0.08288 30 A4 0.01631 -0.04027 -0.00040 0.08958 31 A5 -0.03005 0.01218 0.00006 0.09917 32 A6 0.01583 0.02981 0.00000 0.10197 33 A7 -0.01417 0.01255 0.00030 0.10730 34 A8 -0.04675 0.02878 0.00037 0.10955 35 A9 0.06176 -0.01671 0.00018 0.11529 36 A10 0.00096 0.01018 -0.00072 0.13002 37 A11 0.02509 -0.02784 0.00058 0.14377 38 A12 0.06961 -0.09156 0.00043 0.15059 39 A13 -0.01363 0.01012 -0.00009 0.15186 40 A14 -0.02857 0.03600 0.00009 0.22200 41 A15 0.05840 -0.00345 0.00147 0.23943 42 A16 -0.01465 0.00167 0.00095 0.27134 43 A17 0.00935 -0.00957 0.00071 0.28724 44 A18 0.07386 -0.10723 -0.00047 0.29438 45 A19 -0.01219 -0.00466 0.00059 0.32594 46 A20 0.01934 0.00307 -0.00009 0.33850 47 A21 -0.01618 0.01000 0.00017 0.35070 48 A22 0.00448 -0.00469 -0.00071 0.36120 49 A23 0.00627 -0.02374 -0.00127 0.37543 50 A24 -0.00069 0.01799 -0.00005 0.39091 51 A25 -0.02575 0.03029 -0.00089 0.39762 52 A26 -0.01014 0.02299 0.00010 0.40091 53 A27 0.02854 -0.04334 -0.00011 0.40149 54 A28 0.01725 0.00428 -0.00063 0.40705 55 A29 -0.00373 -0.02704 -0.00017 0.41256 56 A30 -0.00464 0.00914 -0.00009 0.42326 57 A31 -0.05719 0.07251 0.00020 0.42640 58 A32 0.14169 -0.09663 -0.00131 0.44210 59 A33 0.00667 -0.02048 -0.00069 0.45188 60 A34 -0.00603 0.00086 -0.00074 0.53088 61 A35 -0.05692 0.03941 0.00166 0.61304 62 A36 -0.00672 0.00557 0.00083 0.94711 63 A37 -0.01315 0.01664 -0.00010 0.96695 64 A38 -0.00631 0.00175 0.000001000.00000 65 A39 0.17132 -0.09428 0.000001000.00000 66 A40 -0.01336 -0.00025 0.000001000.00000 67 A41 0.01761 0.02293 0.000001000.00000 68 A42 0.11502 -0.10234 0.000001000.00000 69 A43 -0.01871 0.00971 0.000001000.00000 70 A44 -0.04670 0.03406 0.000001000.00000 71 A45 -0.00520 0.01779 0.000001000.00000 72 A46 -0.03660 -0.00005 0.000001000.00000 73 A47 -0.00322 -0.02262 0.000001000.00000 74 A48 -0.02019 0.00137 0.000001000.00000 75 A49 0.01391 -0.00708 0.000001000.00000 76 A50 0.00636 0.00578 0.000001000.00000 77 A51 -0.01784 -0.00316 0.000001000.00000 78 A52 0.00834 -0.00427 0.000001000.00000 79 A53 0.00950 0.00743 0.000001000.00000 80 D1 -0.07782 0.01583 0.000001000.00000 81 D2 -0.09343 0.00115 0.000001000.00000 82 D3 -0.05908 0.04628 0.000001000.00000 83 D4 -0.07469 0.03160 0.000001000.00000 84 D5 0.03443 0.02835 0.000001000.00000 85 D6 0.20945 -0.12441 0.000001000.00000 86 D7 0.09909 -0.01239 0.000001000.00000 87 D8 0.01550 0.00501 0.000001000.00000 88 D9 0.19051 -0.14775 0.000001000.00000 89 D10 0.08016 -0.03573 0.000001000.00000 90 D11 0.06183 -0.02268 0.000001000.00000 91 D12 -0.09755 0.10889 0.000001000.00000 92 D13 0.01735 -0.01095 0.000001000.00000 93 D14 0.04613 -0.03054 0.000001000.00000 94 D15 -0.11325 0.10103 0.000001000.00000 95 D16 0.00165 -0.01881 0.000001000.00000 96 D17 -0.13299 0.08472 0.000001000.00000 97 D18 -0.12427 0.07819 0.000001000.00000 98 D19 -0.12211 0.11161 0.000001000.00000 99 D20 0.03675 -0.06139 0.000001000.00000 100 D21 0.04548 -0.06792 0.000001000.00000 101 D22 0.04764 -0.03450 0.000001000.00000 102 D23 -0.02910 0.01626 0.000001000.00000 103 D24 -0.02038 0.00972 0.000001000.00000 104 D25 -0.01822 0.04314 0.000001000.00000 105 D26 0.02060 -0.01226 0.000001000.00000 106 D27 0.01413 -0.01079 0.000001000.00000 107 D28 -0.00046 0.00142 0.000001000.00000 108 D29 0.02129 -0.00655 0.000001000.00000 109 D30 0.01482 -0.00509 0.000001000.00000 110 D31 0.00023 0.00712 0.000001000.00000 111 D32 0.04453 -0.02400 0.000001000.00000 112 D33 0.03807 -0.02253 0.000001000.00000 113 D34 0.02348 -0.01032 0.000001000.00000 114 D35 0.15231 -0.13094 0.000001000.00000 115 D36 0.14798 -0.08478 0.000001000.00000 116 D37 0.15316 -0.08626 0.000001000.00000 117 D38 0.00066 -0.00392 0.000001000.00000 118 D39 -0.00367 0.04223 0.000001000.00000 119 D40 0.00152 0.04075 0.000001000.00000 120 D41 0.04709 -0.07263 0.000001000.00000 121 D42 0.04276 -0.02648 0.000001000.00000 122 D43 0.04794 -0.02796 0.000001000.00000 123 D44 0.02039 0.01296 0.000001000.00000 124 D45 0.03895 0.01136 0.000001000.00000 125 D46 0.03380 -0.00706 0.000001000.00000 126 D47 0.02254 0.00460 0.000001000.00000 127 D48 0.04110 0.00300 0.000001000.00000 128 D49 0.03595 -0.01543 0.000001000.00000 129 D50 0.01757 0.03118 0.000001000.00000 130 D51 0.03613 0.02958 0.000001000.00000 131 D52 0.03098 0.01115 0.000001000.00000 132 D53 -0.03288 0.02351 0.000001000.00000 133 D54 -0.01369 -0.03281 0.000001000.00000 134 D55 -0.01573 -0.03039 0.000001000.00000 135 D56 -0.01127 0.03965 0.000001000.00000 136 D57 0.00792 -0.01668 0.000001000.00000 137 D58 0.00588 -0.01426 0.000001000.00000 138 D59 -0.01990 0.04892 0.000001000.00000 139 D60 -0.00071 -0.00741 0.000001000.00000 140 D61 -0.00275 -0.00499 0.000001000.00000 141 D62 0.04319 -0.09142 0.000001000.00000 142 D63 0.01509 -0.03229 0.000001000.00000 143 D64 0.01719 -0.05697 0.000001000.00000 144 D65 0.04580 -0.00547 0.000001000.00000 145 D66 0.17664 -0.06637 0.000001000.00000 146 D67 0.06369 -0.01292 0.000001000.00000 147 D68 -0.03673 -0.00129 0.000001000.00000 148 D69 -0.23636 0.10573 0.000001000.00000 149 D70 -0.05681 0.00696 0.000001000.00000 150 D71 0.12994 -0.12766 0.000001000.00000 151 D72 0.12538 -0.13581 0.000001000.00000 152 D73 -0.06969 -0.02063 0.000001000.00000 153 D74 0.10986 -0.11941 0.000001000.00000 154 D75 -0.02745 -0.00063 0.000001000.00000 155 D76 -0.03201 -0.00878 0.000001000.00000 156 D77 -0.22708 0.10639 0.000001000.00000 157 D78 -0.04753 0.00762 0.000001000.00000 158 D79 -0.01936 -0.01050 0.000001000.00000 159 D80 -0.00724 0.00015 0.000001000.00000 160 D81 -0.18187 0.10208 0.000001000.00000 161 D82 -0.16975 0.11272 0.000001000.00000 162 D83 -0.01845 -0.02740 0.000001000.00000 163 D84 -0.00633 -0.01676 0.000001000.00000 164 D85 0.07174 0.01636 0.000001000.00000 165 D86 0.07303 0.01137 0.000001000.00000 166 D87 0.10523 0.02846 0.000001000.00000 167 D88 0.10652 0.02346 0.000001000.00000 168 D89 0.08568 0.00894 0.000001000.00000 169 D90 0.08697 0.00395 0.000001000.00000 170 D91 0.25717 -0.09475 0.000001000.00000 171 D92 0.25846 -0.09975 0.000001000.00000 172 D93 0.06076 0.01981 0.000001000.00000 173 D94 0.07016 0.02820 0.000001000.00000 174 D95 -0.09067 -0.01450 0.000001000.00000 175 D96 -0.08964 -0.01844 0.000001000.00000 RFO step: Lambda0=1.756229261D-06 Lambda=-5.95611602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04355991 RMS(Int)= 0.00109296 Iteration 2 RMS(Cart)= 0.00134146 RMS(Int)= 0.00032165 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00032164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07794 -0.00011 0.00000 0.00006 0.00006 2.07800 R2 2.63991 0.00003 0.00000 0.00106 0.00148 2.64139 R3 2.63781 -0.00165 0.00000 -0.00967 -0.00949 2.62831 R4 2.07759 -0.00004 0.00000 0.00019 0.00019 2.07778 R5 2.63420 0.00085 0.00000 0.00321 0.00342 2.63762 R6 2.08281 -0.00002 0.00000 -0.00017 -0.00017 2.08264 R7 2.81490 0.00035 0.00000 -0.00067 -0.00047 2.81444 R8 4.11441 -0.00015 0.00000 -0.00100 -0.00115 4.11326 R9 2.08297 0.00005 0.00000 -0.00004 -0.00004 2.08292 R10 2.81321 0.00068 0.00000 0.00236 0.00201 2.81522 R11 4.08623 -0.00036 0.00000 0.01026 0.01020 4.09643 R12 2.12807 0.00005 0.00000 -0.00021 -0.00021 2.12786 R13 2.12455 -0.00002 0.00000 -0.00014 -0.00014 2.12441 R14 2.87511 0.00045 0.00000 0.00421 0.00428 2.87939 R15 2.12297 -0.00005 0.00000 0.00114 0.00167 2.12464 R16 2.12918 0.00002 0.00000 -0.00083 -0.00083 2.12835 R17 5.55738 0.00038 0.00000 -0.09221 -0.09238 5.46501 R18 2.06465 -0.00026 0.00000 -0.00103 -0.00103 2.06362 R19 2.66146 0.00175 0.00000 0.00301 0.00271 2.66417 R20 2.81354 -0.00045 0.00000 -0.00769 -0.00771 2.80583 R21 2.06586 -0.00001 0.00000 -0.00183 -0.00183 2.06403 R22 2.81523 -0.00053 0.00000 -0.00362 -0.00349 2.81174 R23 2.30622 0.00067 0.00000 0.00100 0.00100 2.30722 R24 2.30653 -0.00011 0.00000 0.00040 0.00040 2.30693 R25 2.66121 0.00143 0.00000 0.00924 0.00905 2.67026 R26 2.66218 0.00079 0.00000 0.00323 0.00313 2.66531 A1 2.10101 -0.00025 0.00000 -0.00169 -0.00151 2.09950 A2 2.10613 -0.00030 0.00000 0.00354 0.00371 2.10984 A3 2.06218 0.00059 0.00000 0.00038 -0.00006 2.06213 A4 2.10238 0.00007 0.00000 -0.00213 -0.00195 2.10043 A5 2.05873 -0.00014 0.00000 0.00394 0.00356 2.06229 A6 2.11016 0.00007 0.00000 -0.00299 -0.00281 2.10735 A7 2.10267 -0.00025 0.00000 -0.00207 -0.00189 2.10078 A8 2.09555 0.00018 0.00000 -0.00395 -0.00427 2.09128 A9 1.62307 -0.00020 0.00000 0.00143 0.00154 1.62460 A10 2.02036 0.00006 0.00000 0.00367 0.00386 2.02421 A11 1.70275 -0.00003 0.00000 -0.00214 -0.00209 1.70066 A12 1.72506 0.00028 0.00000 0.00673 0.00640 1.73147 A13 2.10558 0.00036 0.00000 -0.00294 -0.00274 2.10284 A14 2.08227 -0.00051 0.00000 0.00046 0.00038 2.08266 A15 1.62286 -0.00013 0.00000 -0.00131 -0.00138 1.62148 A16 2.02336 0.00015 0.00000 0.00260 0.00251 2.02587 A17 1.69546 -0.00005 0.00000 0.00543 0.00579 1.70125 A18 1.75166 0.00021 0.00000 -0.00459 -0.00498 1.74667 A19 1.88180 -0.00022 0.00000 -0.01195 -0.01148 1.87032 A20 1.92029 0.00038 0.00000 0.00983 0.00997 1.93025 A21 1.98178 -0.00019 0.00000 -0.00409 -0.00511 1.97666 A22 1.84724 0.00007 0.00000 0.00875 0.00865 1.85589 A23 1.90195 0.00028 0.00000 0.01124 0.01137 1.91332 A24 1.92529 -0.00030 0.00000 -0.01274 -0.01226 1.91303 A25 1.97851 0.00013 0.00000 0.00867 0.00753 1.98604 A26 1.92632 -0.00015 0.00000 0.00026 0.00012 1.92645 A27 1.86598 0.00010 0.00000 0.00587 0.00624 1.87222 A28 1.92704 0.00000 0.00000 -0.01367 -0.01267 1.91437 A29 1.90099 -0.00012 0.00000 0.00559 0.00563 1.90661 A30 1.86002 0.00004 0.00000 -0.00688 -0.00714 1.85288 A31 1.28534 0.00011 0.00000 0.04065 0.04020 1.32554 A32 1.56505 0.00007 0.00000 -0.01130 -0.01059 1.55446 A33 1.85959 0.00004 0.00000 0.02330 0.02249 1.88207 A34 1.74451 -0.00019 0.00000 0.00014 -0.00012 1.74439 A35 2.20380 -0.00015 0.00000 -0.01330 -0.01328 2.19051 A36 2.10318 -0.00031 0.00000 -0.00100 -0.00124 2.10195 A37 1.86514 0.00047 0.00000 0.00860 0.00883 1.87397 A38 1.89073 -0.00027 0.00000 -0.02206 -0.02232 1.86841 A39 1.56139 0.00004 0.00000 0.00224 0.00254 1.56393 A40 1.74173 0.00003 0.00000 -0.01093 -0.01114 1.73059 A41 1.76070 -0.00034 0.00000 -0.05991 -0.06065 1.70005 A42 2.19816 0.00017 0.00000 0.04069 0.04079 2.23895 A43 0.99754 0.00003 0.00000 -0.00956 -0.00827 0.98926 A44 2.19600 0.00004 0.00000 0.00928 0.00928 2.20528 A45 1.86808 -0.00005 0.00000 -0.00358 -0.00394 1.86414 A46 2.09508 0.00013 0.00000 0.01041 0.01028 2.10536 A47 1.88228 0.00051 0.00000 0.00175 0.00160 1.88388 A48 2.35270 0.00001 0.00000 0.00156 0.00154 2.35425 A49 1.90587 -0.00074 0.00000 -0.00692 -0.00698 1.89889 A50 2.02458 0.00072 0.00000 0.00547 0.00545 2.03003 A51 2.35415 -0.00017 0.00000 -0.00191 -0.00203 2.35212 A52 1.90312 -0.00020 0.00000 0.00037 0.00055 1.90368 A53 2.02591 0.00037 0.00000 0.00154 0.00143 2.02734 D1 -0.00901 -0.00001 0.00000 0.00583 0.00583 -0.00318 D2 -2.98685 0.00006 0.00000 0.01412 0.01410 -2.97275 D3 2.95568 0.00023 0.00000 0.02034 0.02028 2.97596 D4 -0.02216 0.00029 0.00000 0.02863 0.02854 0.00638 D5 0.02339 0.00016 0.00000 0.01283 0.01285 0.03624 D6 -2.72389 0.00020 0.00000 0.01888 0.01865 -2.70523 D7 1.77890 -0.00004 0.00000 0.01085 0.01102 1.78992 D8 -2.94075 -0.00007 0.00000 -0.00118 -0.00113 -2.94189 D9 0.59515 -0.00004 0.00000 0.00488 0.00467 0.59983 D10 -1.18525 -0.00028 0.00000 -0.00316 -0.00296 -1.18821 D11 2.94968 -0.00003 0.00000 0.00123 0.00135 2.95103 D12 -0.60646 0.00000 0.00000 0.00215 0.00237 -0.60409 D13 1.20238 0.00006 0.00000 -0.00388 -0.00416 1.19822 D14 -0.02740 0.00004 0.00000 0.00947 0.00956 -0.01784 D15 2.69965 0.00006 0.00000 0.01039 0.01059 2.71023 D16 -1.77470 0.00013 0.00000 0.00437 0.00405 -1.77065 D17 1.59620 -0.00004 0.00000 -0.06161 -0.06145 1.53476 D18 -2.68022 0.00012 0.00000 -0.05267 -0.05236 -2.73258 D19 -0.51283 -0.00012 0.00000 -0.06484 -0.06457 -0.57740 D20 -1.16893 0.00006 0.00000 -0.05468 -0.05473 -1.22366 D21 0.83783 0.00022 0.00000 -0.04574 -0.04565 0.79219 D22 3.00523 -0.00002 0.00000 -0.05791 -0.05786 2.94737 D23 -2.96449 -0.00007 0.00000 -0.05679 -0.05681 -3.02130 D24 -0.95773 0.00009 0.00000 -0.04785 -0.04772 -1.00546 D25 1.20966 -0.00015 0.00000 -0.06002 -0.05993 1.14973 D26 -1.17889 0.00023 0.00000 -0.02996 -0.03017 -1.20906 D27 1.05483 0.00010 0.00000 -0.04313 -0.04339 1.01144 D28 2.99325 0.00055 0.00000 -0.02669 -0.02681 2.96644 D29 0.93787 -0.00007 0.00000 -0.03211 -0.03211 0.90576 D30 -3.11160 -0.00020 0.00000 -0.04527 -0.04533 3.12626 D31 -1.17318 0.00025 0.00000 -0.02883 -0.02874 -1.20192 D32 2.99149 0.00004 0.00000 -0.02727 -0.02713 2.96436 D33 -1.05797 -0.00008 0.00000 -0.04043 -0.04035 -1.09832 D34 0.88045 0.00037 0.00000 -0.02399 -0.02377 0.85668 D35 0.63771 -0.00033 0.00000 -0.06338 -0.06354 0.57418 D36 2.80969 -0.00035 0.00000 -0.07476 -0.07458 2.73511 D37 -1.45722 -0.00032 0.00000 -0.07950 -0.07949 -1.53672 D38 -2.89944 -0.00026 0.00000 -0.06376 -0.06375 -2.96319 D39 -0.72747 -0.00027 0.00000 -0.07514 -0.07479 -0.80226 D40 1.28881 -0.00025 0.00000 -0.07989 -0.07971 1.20910 D41 -1.09712 -0.00016 0.00000 -0.05921 -0.05903 -1.15615 D42 1.07486 -0.00017 0.00000 -0.07059 -0.07007 1.00479 D43 3.09113 -0.00015 0.00000 -0.07533 -0.07499 3.01614 D44 -1.01560 0.00038 0.00000 -0.04025 -0.03990 -1.05550 D45 1.21562 0.00038 0.00000 -0.03470 -0.03423 1.18139 D46 -2.96577 0.00052 0.00000 -0.02465 -0.02428 -2.99005 D47 -3.13426 0.00005 0.00000 -0.03777 -0.03766 3.11126 D48 -0.90304 0.00005 0.00000 -0.03223 -0.03199 -0.93503 D49 1.19875 0.00018 0.00000 -0.02217 -0.02204 1.17671 D50 1.08780 -0.00014 0.00000 -0.04087 -0.04066 1.04714 D51 -2.96416 -0.00015 0.00000 -0.03533 -0.03499 -2.99915 D52 -0.86237 -0.00001 0.00000 -0.02527 -0.02504 -0.88741 D53 -0.08392 0.00011 0.00000 0.08522 0.08527 0.00135 D54 -2.25551 0.00021 0.00000 0.08904 0.08939 -2.16611 D55 1.99098 0.00023 0.00000 0.10188 0.10192 2.09290 D56 -2.18158 0.00032 0.00000 0.09515 0.09523 -2.08635 D57 1.93002 0.00041 0.00000 0.09898 0.09935 2.02937 D58 -0.10668 0.00043 0.00000 0.11181 0.11188 0.00520 D59 2.08076 0.00024 0.00000 0.08526 0.08520 2.16597 D60 -0.09082 0.00033 0.00000 0.08909 0.08932 -0.00150 D61 -2.12752 0.00036 0.00000 0.10192 0.10185 -2.02567 D62 -0.72479 0.00028 0.00000 0.02672 0.02751 -0.69728 D63 1.47641 0.00035 0.00000 0.02813 0.02809 1.50451 D64 -2.74480 0.00022 0.00000 0.02348 0.02404 -2.72076 D65 -1.20693 0.00008 0.00000 -0.05770 -0.05702 -1.26396 D66 1.43040 -0.00017 0.00000 -0.07925 -0.08023 1.35016 D67 -3.01079 -0.00007 0.00000 -0.09004 -0.09062 -3.10140 D68 -0.02569 0.00000 0.00000 0.05261 0.05257 0.02688 D69 -1.82540 0.00015 0.00000 0.06296 0.06292 -1.76248 D70 1.83820 -0.00010 0.00000 0.02938 0.02924 1.86744 D71 1.75724 0.00005 0.00000 0.05049 0.05045 1.80769 D72 2.59572 0.00000 0.00000 0.05190 0.05143 2.64716 D73 -0.04247 0.00019 0.00000 0.06084 0.06080 0.01833 D74 -2.66206 -0.00006 0.00000 0.02726 0.02712 -2.63494 D75 -1.87870 0.00001 0.00000 0.03967 0.03976 -1.83894 D76 -1.04021 -0.00005 0.00000 0.04108 0.04074 -0.99947 D77 2.60478 0.00015 0.00000 0.05002 0.05011 2.65489 D78 -0.01481 -0.00010 0.00000 0.01645 0.01643 0.00162 D79 1.23954 -0.00017 0.00000 -0.05535 -0.05480 1.18474 D80 -1.91120 -0.00010 0.00000 -0.04017 -0.03948 -1.95068 D81 -0.42802 -0.00006 0.00000 -0.04183 -0.04192 -0.46994 D82 2.70443 0.00001 0.00000 -0.02665 -0.02660 2.67783 D83 -3.10958 -0.00006 0.00000 -0.02734 -0.02756 -3.13714 D84 0.02287 0.00001 0.00000 -0.01216 -0.01223 0.01063 D85 -1.17190 -0.00015 0.00000 -0.05566 -0.05561 -1.22751 D86 1.97004 -0.00017 0.00000 -0.04551 -0.04551 1.92454 D87 -1.53171 -0.00023 0.00000 -0.09974 -0.10038 -1.63210 D88 1.61023 -0.00025 0.00000 -0.08959 -0.09028 1.51995 D89 -3.13973 0.00015 0.00000 -0.02601 -0.02573 3.11773 D90 0.00222 0.00013 0.00000 -0.01586 -0.01563 -0.01341 D91 0.48780 -0.00006 0.00000 -0.05720 -0.05707 0.43073 D92 -2.65344 -0.00008 0.00000 -0.04705 -0.04697 -2.70041 D93 -0.02143 0.00006 0.00000 0.00225 0.00242 -0.01901 D94 3.11294 0.00012 0.00000 0.01423 0.01453 3.12747 D95 0.01213 -0.00012 0.00000 0.00815 0.00794 0.02007 D96 -3.12918 -0.00013 0.00000 0.01616 0.01593 -3.11325 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.215943 0.001800 NO RMS Displacement 0.043399 0.001200 NO Predicted change in Energy=-3.800667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262836 -0.755070 0.226745 2 1 0 -2.005771 -1.179098 -0.464224 3 6 0 -0.780595 0.542622 0.033915 4 1 0 -1.137932 1.148127 -0.811428 5 6 0 -0.640001 -1.551391 1.181940 6 1 0 -0.859016 -2.630108 1.236673 7 6 0 0.303789 0.963787 0.805215 8 1 0 0.828493 1.903244 0.566403 9 6 0 -0.097541 -0.932037 2.423012 10 1 0 -0.933658 -0.911502 3.176936 11 1 0 0.711208 -1.575591 2.865235 12 6 0 0.432794 0.480178 2.208369 13 1 0 1.503847 0.537818 2.545408 14 1 0 -0.140676 1.195427 2.862617 15 6 0 1.201849 -1.695761 0.031059 16 1 0 0.674891 -2.310879 -0.701374 17 6 0 1.677062 -0.386861 -0.189254 18 1 0 1.571376 0.194214 -1.108036 19 8 0 2.137453 -3.417680 1.584626 20 8 0 3.658761 0.699185 0.885844 21 8 0 3.073344 -1.388651 1.429845 22 6 0 2.087936 -2.324596 1.042981 23 6 0 2.864279 -0.206612 0.689324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099632 0.000000 3 C 1.397764 2.171064 0.000000 4 H 2.171534 2.507921 1.099514 0.000000 5 C 1.390844 2.171125 2.392199 3.392469 0.000000 6 H 2.167670 2.512674 3.393964 4.306689 1.102086 7 C 2.396542 3.396689 1.395769 2.173954 2.712708 8 H 3.399362 4.312317 2.173477 2.517032 3.803927 9 C 2.492552 3.469656 2.889458 3.983854 1.489336 10 H 2.972617 3.805139 3.466480 4.493422 2.115585 11 H 3.395841 4.315609 3.837796 4.935161 2.158666 12 C 2.885799 3.980270 2.490876 3.468791 2.516291 13 H 3.834357 4.931846 3.395040 4.315069 3.289366 14 H 3.465762 4.492752 2.972744 3.807278 3.258683 15 C 2.645348 3.286498 2.990059 3.777837 2.176645 16 H 2.652685 2.919438 3.286572 3.906809 2.419222 17 C 2.991929 3.777103 2.637010 3.266111 2.933443 18 H 3.273459 3.885416 2.637651 2.887607 3.630608 19 O 4.527174 5.135693 5.157878 6.108667 3.370378 20 O 5.174108 6.118623 4.523072 5.107890 4.861288 21 O 4.544374 5.424834 4.531146 5.403091 3.725168 22 C 3.789106 4.510240 4.179428 5.089681 2.838802 23 C 4.189017 5.098410 3.778362 4.483890 3.785642 6 7 8 9 10 6 H 0.000000 7 C 3.801889 0.000000 8 H 4.883465 1.102236 0.000000 9 C 2.206964 2.524378 3.513311 0.000000 10 H 2.593029 3.266963 4.224080 1.126017 0.000000 11 H 2.495962 3.295166 4.171412 1.124188 1.801043 12 C 3.505260 1.489753 2.208562 1.523706 2.177633 13 H 4.163132 2.156354 2.497389 2.177132 2.905304 14 H 4.218345 2.117572 2.590925 2.172837 2.273053 15 C 2.563918 2.911876 3.657707 2.827212 3.882266 16 H 2.492148 3.623668 4.403372 3.501378 4.425717 17 C 3.673842 2.167740 2.556495 3.204741 4.292125 18 H 4.402415 2.420649 2.505275 4.064729 5.085153 19 O 3.117718 4.813218 5.573364 3.446231 4.271780 20 O 5.622951 3.366356 3.092283 4.374195 5.379008 21 O 4.128194 3.687081 4.076942 3.354011 4.397279 22 C 2.969070 3.748756 4.437111 2.935986 3.959877 23 C 4.476142 2.817689 2.934455 3.507748 4.594497 11 12 13 14 15 11 H 0.000000 12 C 2.176046 0.000000 13 H 2.279707 1.124310 0.000000 14 H 2.899009 1.126272 1.799313 0.000000 15 C 2.878841 3.172828 3.376689 4.263691 0.000000 16 H 3.641795 4.039210 4.398163 5.065705 1.092023 17 C 3.416996 2.836998 2.891956 3.888666 1.409817 18 H 4.433845 3.518051 3.670187 4.438426 2.237430 19 O 2.658463 4.299793 4.119530 5.301310 2.500786 20 O 4.216712 3.493408 2.724673 4.311567 3.535935 21 O 2.770375 3.327331 2.723800 4.365801 2.356568 22 C 2.403538 3.458957 3.285096 4.546245 1.484779 23 C 3.353268 2.948101 2.418677 3.964678 2.326919 16 17 18 19 20 16 H 0.000000 17 C 2.229004 0.000000 18 H 2.691570 1.092235 0.000000 19 O 2.930852 3.541818 4.540556 0.000000 20 O 4.525840 2.502491 2.930483 4.444238 0.000000 21 O 3.338439 2.361073 3.346970 2.239823 2.235556 22 C 2.244919 2.332818 3.352329 1.220928 3.411075 23 C 3.339970 1.487909 2.250058 3.411862 1.220774 21 22 23 21 O 0.000000 22 C 1.413041 0.000000 23 C 1.410424 2.283339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325812 -0.640009 -0.675887 2 1 0 -2.953716 -1.161565 -1.412708 3 6 0 -2.291276 0.756915 -0.641914 4 1 0 -2.889051 1.344816 -1.353228 5 6 0 -1.408018 -1.338204 0.101689 6 1 0 -1.273438 -2.423457 -0.035093 7 6 0 -1.332707 1.372733 0.164364 8 1 0 -1.149817 2.456921 0.086820 9 6 0 -0.985097 -0.789417 1.420056 10 1 0 -1.719926 -1.163534 2.186852 11 1 0 0.018162 -1.201113 1.716326 12 6 0 -0.942675 0.733360 1.452169 13 1 0 0.080799 1.077197 1.765777 14 1 0 -1.654479 1.107942 2.240529 15 6 0 0.284136 -0.690120 -1.104288 16 1 0 -0.083114 -1.313378 -1.922329 17 6 0 0.306230 0.719494 -1.095104 18 1 0 -0.051903 1.377813 -1.889670 19 8 0 1.837059 -2.248497 0.084754 20 8 0 1.931260 2.194686 0.107206 21 8 0 2.075359 -0.029727 0.277309 22 6 0 1.403379 -1.156588 -0.247391 23 6 0 1.446351 1.126280 -0.229932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193166 0.8814780 0.6748511 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 470.5405081060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 -0.020031 -0.000216 0.025934 Ang= -3.76 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) = -0.503014434123E-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 -0.000940961 0.002402708 -0.001713883 2 1 0.000192560 -0.000084566 -0.000131853 3 6 0.001569679 0.000465161 0.000168956 4 1 0.000009515 -0.000006359 0.000047559 5 6 0.001040437 -0.002136906 0.002149687 6 1 0.000051747 -0.000237757 0.000325972 7 6 -0.002853266 -0.000689364 -0.000328676 8 1 0.000034878 -0.000153532 0.000209824 9 6 0.000608370 0.001364391 -0.000785889 10 1 0.000298732 0.000678788 0.000101067 11 1 -0.000588221 -0.000480350 -0.000062480 12 6 0.000274458 -0.000193962 0.001411495 13 1 0.000031873 0.000255686 -0.000341099 14 1 -0.000193419 -0.000228571 -0.000077462 15 6 -0.001186251 0.000410658 -0.003984701 16 1 -0.000540512 -0.000590792 -0.000200566 17 6 -0.000370190 -0.001046170 0.001918586 18 1 0.000228694 -0.000359551 -0.000274584 19 8 0.000822594 0.001513438 -0.000578819 20 8 -0.000503526 -0.000517204 0.000293279 21 8 -0.001057316 -0.001305346 -0.000596112 22 6 0.001954566 0.001468278 0.002122287 23 6 0.001115558 -0.000528678 0.000327412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984701 RMS 0.001079946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002425133 RMS 0.000480096 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10773 0.00098 0.00400 0.00800 0.00891 Eigenvalues --- 0.01083 0.01176 0.01483 0.01656 0.01831 Eigenvalues --- 0.02198 0.02427 0.02538 0.02880 0.03079 Eigenvalues --- 0.03418 0.03449 0.03696 0.04023 0.04301 Eigenvalues --- 0.04434 0.04733 0.04991 0.05333 0.05405 Eigenvalues --- 0.06580 0.06860 0.07517 0.08335 0.09038 Eigenvalues --- 0.09942 0.10210 0.10753 0.10962 0.11558 Eigenvalues --- 0.13033 0.14458 0.15096 0.15284 0.22202 Eigenvalues --- 0.24020 0.27158 0.28878 0.29477 0.32818 Eigenvalues --- 0.34045 0.35232 0.36111 0.37578 0.39101 Eigenvalues --- 0.39765 0.40095 0.40150 0.40699 0.41254 Eigenvalues --- 0.42348 0.42667 0.44232 0.45247 0.53103 Eigenvalues --- 0.61355 0.94740 0.967071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51665 0.50807 -0.17132 0.16918 -0.15797 D9 R19 D72 D35 D71 1 -0.14679 -0.14178 -0.13616 -0.13290 -0.12713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00407 -0.00036 0.00056 -0.10773 2 R2 -0.04886 0.16918 0.00017 0.00098 3 R3 0.07019 -0.15797 -0.00056 0.00400 4 R4 -0.00405 0.00066 -0.00001 0.00800 5 R5 0.04902 -0.17132 -0.00007 0.00891 6 R6 -0.00441 -0.00368 0.00017 0.01083 7 R7 0.00297 -0.02393 0.00026 0.01176 8 R8 -0.21443 0.51665 -0.00008 0.01483 9 R9 -0.00443 0.00155 -0.00060 0.01656 10 R10 0.02304 -0.04434 -0.00056 0.01831 11 R11 -0.22789 0.50807 -0.00018 0.02198 12 R12 -0.00769 0.00489 0.00031 0.02427 13 R13 -0.00744 0.00058 0.00000 0.02538 14 R14 0.00970 0.02063 -0.00024 0.02880 15 R15 0.00599 0.00973 -0.00036 0.03079 16 R16 -0.00773 0.00255 0.00063 0.03418 17 R17 0.12705 0.01886 -0.00082 0.03449 18 R18 -0.00303 -0.01737 0.00050 0.03696 19 R19 0.05042 -0.14178 -0.00008 0.04023 20 R20 0.00741 0.02672 0.00055 0.04301 21 R21 -0.00305 -0.02086 0.00001 0.04434 22 R22 0.00469 0.02436 0.00026 0.04733 23 R23 0.00515 -0.00165 0.00020 0.04991 24 R24 0.00517 0.00020 -0.00048 0.05333 25 R25 0.00173 0.00521 0.00037 0.05405 26 R26 0.00788 -0.00277 -0.00042 0.06580 27 A1 0.00702 -0.04252 0.00045 0.06860 28 A2 0.00541 0.02603 -0.00109 0.07517 29 A3 -0.01022 0.02056 0.00082 0.08335 30 A4 0.01557 -0.04075 0.00142 0.09038 31 A5 -0.02882 0.01342 -0.00038 0.09942 32 A6 0.01527 0.02914 -0.00013 0.10210 33 A7 -0.01377 0.01326 -0.00105 0.10753 34 A8 -0.04629 0.02945 -0.00056 0.10962 35 A9 0.06190 -0.01907 -0.00073 0.11558 36 A10 0.00029 0.00963 0.00115 0.13033 37 A11 0.02340 -0.02796 -0.00018 0.14458 38 A12 0.06815 -0.08878 -0.00028 0.15096 39 A13 -0.01340 0.00937 0.00022 0.15284 40 A14 -0.02786 0.03521 0.00135 0.22202 41 A15 0.05762 -0.00365 -0.00104 0.24020 42 A16 -0.01478 0.00294 -0.00209 0.27158 43 A17 0.00494 -0.00791 -0.00145 0.28878 44 A18 0.07720 -0.10797 0.00151 0.29477 45 A19 -0.01087 -0.00579 -0.00009 0.32818 46 A20 0.01864 0.00227 0.00030 0.34045 47 A21 -0.01615 0.01264 0.00012 0.35232 48 A22 0.00305 -0.00359 0.00053 0.36111 49 A23 0.00531 -0.02480 0.00197 0.37578 50 A24 0.00093 0.01715 0.00020 0.39101 51 A25 -0.02410 0.02592 0.00153 0.39765 52 A26 -0.01154 0.02752 -0.00008 0.40095 53 A27 0.02687 -0.04168 0.00005 0.40150 54 A28 0.01884 0.00367 0.00056 0.40699 55 A29 -0.00452 -0.02512 -0.00003 0.41254 56 A30 -0.00422 0.00676 0.00061 0.42348 57 A31 -0.06405 0.07528 -0.00064 0.42667 58 A32 0.14417 -0.09503 0.00197 0.44232 59 A33 0.00530 -0.01952 0.00094 0.45247 60 A34 -0.00856 -0.00283 -0.00017 0.53103 61 A35 -0.05597 0.03831 -0.00101 0.61355 62 A36 -0.00735 0.00671 -0.00179 0.94740 63 A37 -0.01406 0.01797 -0.00042 0.96707 64 A38 -0.00491 0.00102 0.000001000.00000 65 A39 0.17008 -0.09465 0.000001000.00000 66 A40 -0.01571 0.00106 0.000001000.00000 67 A41 0.02424 0.02178 0.000001000.00000 68 A42 0.11082 -0.10402 0.000001000.00000 69 A43 -0.02150 0.01147 0.000001000.00000 70 A44 -0.04337 0.03341 0.000001000.00000 71 A45 -0.00452 0.01673 0.000001000.00000 72 A46 -0.03467 -0.00115 0.000001000.00000 73 A47 -0.00240 -0.02266 0.000001000.00000 74 A48 -0.01859 0.00163 0.000001000.00000 75 A49 0.01428 -0.00768 0.000001000.00000 76 A50 0.00426 0.00598 0.000001000.00000 77 A51 -0.01600 -0.00321 0.000001000.00000 78 A52 0.00841 -0.00398 0.000001000.00000 79 A53 0.00759 0.00722 0.000001000.00000 80 D1 -0.07720 0.01586 0.000001000.00000 81 D2 -0.09179 0.00109 0.000001000.00000 82 D3 -0.06151 0.04642 0.000001000.00000 83 D4 -0.07610 0.03164 0.000001000.00000 84 D5 0.03186 0.02906 0.000001000.00000 85 D6 0.20268 -0.12271 0.000001000.00000 86 D7 0.09450 -0.01305 0.000001000.00000 87 D8 0.01593 0.00498 0.000001000.00000 88 D9 0.18675 -0.14679 0.000001000.00000 89 D10 0.07857 -0.03713 0.000001000.00000 90 D11 0.05735 -0.02102 0.000001000.00000 91 D12 -0.09981 0.11005 0.000001000.00000 92 D13 0.01868 -0.01104 0.000001000.00000 93 D14 0.04269 -0.02867 0.000001000.00000 94 D15 -0.11447 0.10240 0.000001000.00000 95 D16 0.00403 -0.01869 0.000001000.00000 96 D17 -0.12283 0.08359 0.000001000.00000 97 D18 -0.11561 0.07725 0.000001000.00000 98 D19 -0.11202 0.11080 0.000001000.00000 99 D20 0.04329 -0.06231 0.000001000.00000 100 D21 0.05051 -0.06865 0.000001000.00000 101 D22 0.05410 -0.03510 0.000001000.00000 102 D23 -0.02025 0.01479 0.000001000.00000 103 D24 -0.01303 0.00845 0.000001000.00000 104 D25 -0.00945 0.04200 0.000001000.00000 105 D26 0.02044 -0.00984 0.000001000.00000 106 D27 0.01797 -0.01029 0.000001000.00000 107 D28 0.00064 0.00203 0.000001000.00000 108 D29 0.02120 -0.00384 0.000001000.00000 109 D30 0.01873 -0.00428 0.000001000.00000 110 D31 0.00140 0.00803 0.000001000.00000 111 D32 0.04335 -0.02165 0.000001000.00000 112 D33 0.04088 -0.02210 0.000001000.00000 113 D34 0.02356 -0.00978 0.000001000.00000 114 D35 0.16120 -0.13290 0.000001000.00000 115 D36 0.15920 -0.08738 0.000001000.00000 116 D37 0.16318 -0.08831 0.000001000.00000 117 D38 0.01128 -0.00639 0.000001000.00000 118 D39 0.00929 0.03913 0.000001000.00000 119 D40 0.01327 0.03820 0.000001000.00000 120 D41 0.05469 -0.07359 0.000001000.00000 121 D42 0.05269 -0.02806 0.000001000.00000 122 D43 0.05667 -0.02900 0.000001000.00000 123 D44 0.02291 0.01241 0.000001000.00000 124 D45 0.04074 0.01203 0.000001000.00000 125 D46 0.03536 -0.00645 0.000001000.00000 126 D47 0.02525 0.00465 0.000001000.00000 127 D48 0.04307 0.00427 0.000001000.00000 128 D49 0.03770 -0.01422 0.000001000.00000 129 D50 0.02047 0.03013 0.000001000.00000 130 D51 0.03829 0.02974 0.000001000.00000 131 D52 0.03292 0.01126 0.000001000.00000 132 D53 -0.04643 0.02684 0.000001000.00000 133 D54 -0.02823 -0.03116 0.000001000.00000 134 D55 -0.03119 -0.02708 0.000001000.00000 135 D56 -0.02576 0.04321 0.000001000.00000 136 D57 -0.00756 -0.01480 0.000001000.00000 137 D58 -0.01052 -0.01072 0.000001000.00000 138 D59 -0.03303 0.05193 0.000001000.00000 139 D60 -0.01483 -0.00608 0.000001000.00000 140 D61 -0.01779 -0.00200 0.000001000.00000 141 D62 0.03609 -0.08635 0.000001000.00000 142 D63 0.01049 -0.03078 0.000001000.00000 143 D64 0.01255 -0.05478 0.000001000.00000 144 D65 0.05149 -0.00620 0.000001000.00000 145 D66 0.18452 -0.06631 0.000001000.00000 146 D67 0.07159 -0.01166 0.000001000.00000 147 D68 -0.03914 -0.00461 0.000001000.00000 148 D69 -0.24066 0.10452 0.000001000.00000 149 D70 -0.06050 0.00370 0.000001000.00000 150 D71 0.12835 -0.12713 0.000001000.00000 151 D72 0.12262 -0.13616 0.000001000.00000 152 D73 -0.07316 -0.01800 0.000001000.00000 153 D74 0.10700 -0.11882 0.000001000.00000 154 D75 -0.02562 -0.00086 0.000001000.00000 155 D76 -0.03135 -0.00989 0.000001000.00000 156 D77 -0.22714 0.10827 0.000001000.00000 157 D78 -0.04698 0.00745 0.000001000.00000 158 D79 -0.01155 -0.01310 0.000001000.00000 159 D80 -0.00185 -0.00043 0.000001000.00000 160 D81 -0.17505 0.09937 0.000001000.00000 161 D82 -0.16535 0.11204 0.000001000.00000 162 D83 -0.01374 -0.02992 0.000001000.00000 163 D84 -0.00404 -0.01725 0.000001000.00000 164 D85 0.07059 0.01594 0.000001000.00000 165 D86 0.07075 0.01101 0.000001000.00000 166 D87 0.10934 0.02917 0.000001000.00000 167 D88 0.10949 0.02424 0.000001000.00000 168 D89 0.08327 0.00959 0.000001000.00000 169 D90 0.08343 0.00466 0.000001000.00000 170 D91 0.25459 -0.09551 0.000001000.00000 171 D92 0.25474 -0.10044 0.000001000.00000 172 D93 0.05643 0.02048 0.000001000.00000 173 D94 0.06420 0.03050 0.000001000.00000 174 D95 -0.08598 -0.01590 0.000001000.00000 175 D96 -0.08569 -0.01975 0.000001000.00000 RFO step: Lambda0=2.885251274D-06 Lambda=-3.66831837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01237369 RMS(Int)= 0.00013643 Iteration 2 RMS(Cart)= 0.00015078 RMS(Int)= 0.00005543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 -0.00001 0.00000 -0.00061 -0.00061 2.07740 R2 2.64139 -0.00045 0.00000 -0.00293 -0.00293 2.63846 R3 2.62831 0.00243 0.00000 0.01213 0.01212 2.64043 R4 2.07778 -0.00004 0.00000 0.00000 0.00000 2.07778 R5 2.63762 -0.00140 0.00000 -0.00509 -0.00509 2.63254 R6 2.08264 0.00024 0.00000 0.00043 0.00043 2.08307 R7 2.81444 0.00005 0.00000 0.00067 0.00070 2.81513 R8 4.11326 0.00037 0.00000 -0.02471 -0.02465 4.08861 R9 2.08292 -0.00016 0.00000 0.00011 0.00011 2.08303 R10 2.81522 0.00019 0.00000 0.00055 0.00054 2.81577 R11 4.09643 0.00061 0.00000 0.01451 0.01448 4.11091 R12 2.12786 -0.00014 0.00000 0.00072 0.00072 2.12858 R13 2.12441 -0.00017 0.00000 -0.00039 -0.00039 2.12401 R14 2.87939 -0.00118 0.00000 -0.00525 -0.00530 2.87408 R15 2.12464 -0.00005 0.00000 -0.00051 -0.00048 2.12416 R16 2.12835 -0.00009 0.00000 -0.00062 -0.00062 2.12772 R17 5.46501 0.00023 0.00000 -0.04935 -0.04938 5.41563 R18 2.06362 0.00073 0.00000 0.00193 0.00193 2.06556 R19 2.66417 -0.00089 0.00000 -0.00013 -0.00005 2.66412 R20 2.80583 0.00159 0.00000 0.01181 0.01180 2.81763 R21 2.06403 0.00002 0.00000 0.00079 0.00079 2.06481 R22 2.81174 0.00069 0.00000 0.00037 0.00038 2.81212 R23 2.30722 -0.00158 0.00000 -0.00151 -0.00151 2.30570 R24 2.30693 -0.00066 0.00000 -0.00105 -0.00105 2.30588 R25 2.67026 -0.00238 0.00000 -0.01291 -0.01293 2.65733 R26 2.66531 -0.00102 0.00000 -0.00323 -0.00324 2.66208 A1 2.09950 0.00029 0.00000 0.00359 0.00361 2.10311 A2 2.10984 0.00016 0.00000 -0.00290 -0.00288 2.10696 A3 2.06213 -0.00045 0.00000 -0.00176 -0.00182 2.06031 A4 2.10043 -0.00004 0.00000 0.00107 0.00109 2.10152 A5 2.06229 0.00013 0.00000 -0.00109 -0.00112 2.06117 A6 2.10735 -0.00006 0.00000 0.00038 0.00039 2.10774 A7 2.10078 0.00046 0.00000 0.00355 0.00354 2.10432 A8 2.09128 -0.00037 0.00000 -0.00561 -0.00563 2.08565 A9 1.62460 -0.00047 0.00000 -0.00761 -0.00758 1.61703 A10 2.02421 -0.00006 0.00000 -0.00249 -0.00255 2.02166 A11 1.70066 0.00013 0.00000 0.00067 0.00072 1.70138 A12 1.73147 0.00029 0.00000 0.01922 0.01921 1.75067 A13 2.10284 -0.00037 0.00000 -0.00235 -0.00239 2.10045 A14 2.08266 0.00081 0.00000 0.01613 0.01602 2.09867 A15 1.62148 -0.00014 0.00000 -0.01044 -0.01031 1.61117 A16 2.02587 -0.00038 0.00000 -0.00701 -0.00702 2.01885 A17 1.70125 0.00004 0.00000 0.00536 0.00535 1.70660 A18 1.74667 -0.00006 0.00000 -0.01151 -0.01151 1.73516 A19 1.87032 0.00048 0.00000 0.00181 0.00184 1.87216 A20 1.93025 -0.00066 0.00000 -0.00888 -0.00885 1.92140 A21 1.97666 0.00036 0.00000 0.00602 0.00582 1.98249 A22 1.85589 0.00001 0.00000 0.00124 0.00125 1.85714 A23 1.91332 -0.00067 0.00000 -0.01350 -0.01335 1.89996 A24 1.91303 0.00045 0.00000 0.01252 0.01253 1.92556 A25 1.98604 -0.00022 0.00000 -0.00665 -0.00682 1.97921 A26 1.92645 0.00000 0.00000 -0.00499 -0.00488 1.92156 A27 1.87222 0.00006 0.00000 0.00364 0.00369 1.87592 A28 1.91437 0.00006 0.00000 0.00730 0.00726 1.92163 A29 1.90661 -0.00002 0.00000 -0.00044 -0.00033 1.90628 A30 1.85288 0.00014 0.00000 0.00160 0.00156 1.85444 A31 1.32554 0.00015 0.00000 0.01620 0.01616 1.34170 A32 1.55446 0.00009 0.00000 0.00886 0.00891 1.56337 A33 1.88207 -0.00021 0.00000 -0.00522 -0.00536 1.87672 A34 1.74439 0.00026 0.00000 -0.00816 -0.00827 1.73612 A35 2.19051 0.00063 0.00000 0.01450 0.01449 2.20500 A36 2.10195 0.00048 0.00000 0.00014 0.00016 2.10210 A37 1.87397 -0.00113 0.00000 -0.01272 -0.01274 1.86123 A38 1.86841 0.00018 0.00000 0.00484 0.00474 1.87314 A39 1.56393 -0.00009 0.00000 0.00208 0.00217 1.56609 A40 1.73059 0.00020 0.00000 0.01132 0.01128 1.74186 A41 1.70005 0.00037 0.00000 0.01375 0.01375 1.71380 A42 2.23895 -0.00018 0.00000 0.00177 0.00174 2.24069 A43 0.98926 0.00015 0.00000 0.00346 0.00346 0.99272 A44 2.20528 -0.00017 0.00000 -0.00975 -0.00979 2.19549 A45 1.86414 0.00008 0.00000 0.00618 0.00610 1.87024 A46 2.10536 -0.00005 0.00000 -0.00529 -0.00534 2.10002 A47 1.88388 -0.00018 0.00000 -0.00058 -0.00062 1.88327 A48 2.35425 0.00044 0.00000 -0.00089 -0.00088 2.35336 A49 1.89889 0.00097 0.00000 0.00826 0.00823 1.90712 A50 2.03003 -0.00141 0.00000 -0.00734 -0.00733 2.02270 A51 2.35212 0.00016 0.00000 0.00416 0.00415 2.35628 A52 1.90368 0.00025 0.00000 -0.00108 -0.00109 1.90259 A53 2.02734 -0.00041 0.00000 -0.00302 -0.00302 2.02432 D1 -0.00318 -0.00002 0.00000 0.00567 0.00568 0.00250 D2 -2.97275 -0.00020 0.00000 0.00332 0.00333 -2.96943 D3 2.97596 0.00000 0.00000 -0.00199 -0.00196 2.97399 D4 0.00638 -0.00018 0.00000 -0.00434 -0.00432 0.00206 D5 0.03624 -0.00019 0.00000 -0.01785 -0.01788 0.01836 D6 -2.70523 -0.00027 0.00000 -0.00425 -0.00424 -2.70947 D7 1.78992 -0.00025 0.00000 -0.02110 -0.02108 1.76884 D8 -2.94189 -0.00022 0.00000 -0.01078 -0.01085 -2.95274 D9 0.59983 -0.00030 0.00000 0.00282 0.00279 0.60262 D10 -1.18821 -0.00028 0.00000 -0.01402 -0.01405 -1.20226 D11 2.95103 0.00010 0.00000 -0.00191 -0.00190 2.94913 D12 -0.60409 0.00020 0.00000 0.01508 0.01520 -0.58889 D13 1.19822 0.00020 0.00000 -0.00147 -0.00155 1.19667 D14 -0.01784 -0.00008 0.00000 -0.00434 -0.00433 -0.02217 D15 2.71023 0.00001 0.00000 0.01265 0.01276 2.72300 D16 -1.77065 0.00001 0.00000 -0.00390 -0.00398 -1.77463 D17 1.53476 0.00001 0.00000 -0.03257 -0.03259 1.50217 D18 -2.73258 -0.00006 0.00000 -0.03471 -0.03468 -2.76727 D19 -0.57740 0.00030 0.00000 -0.02063 -0.02072 -0.59812 D20 -1.22366 -0.00019 0.00000 -0.02093 -0.02098 -1.24463 D21 0.79219 -0.00026 0.00000 -0.02307 -0.02307 0.76912 D22 2.94737 0.00010 0.00000 -0.00899 -0.00911 2.93826 D23 -3.02130 -0.00047 0.00000 -0.03133 -0.03142 -3.05272 D24 -1.00546 -0.00054 0.00000 -0.03347 -0.03352 -1.03897 D25 1.14973 -0.00019 0.00000 -0.01939 -0.01956 1.13017 D26 -1.20906 -0.00045 0.00000 -0.00010 -0.00014 -1.20921 D27 1.01144 0.00021 0.00000 0.01778 0.01770 1.02914 D28 2.96644 -0.00098 0.00000 -0.00126 -0.00129 2.96516 D29 0.90576 -0.00005 0.00000 0.00220 0.00217 0.90793 D30 3.12626 0.00062 0.00000 0.02008 0.02001 -3.13692 D31 -1.20192 -0.00058 0.00000 0.00104 0.00102 -1.20090 D32 2.96436 -0.00001 0.00000 0.00427 0.00430 2.96866 D33 -1.09832 0.00065 0.00000 0.02215 0.02214 -1.07618 D34 0.85668 -0.00054 0.00000 0.00311 0.00316 0.85984 D35 0.57418 -0.00003 0.00000 -0.03152 -0.03153 0.54265 D36 2.73511 -0.00010 0.00000 -0.03069 -0.03077 2.70435 D37 -1.53672 0.00009 0.00000 -0.02935 -0.02940 -1.56612 D38 -2.96319 0.00005 0.00000 -0.01449 -0.01445 -2.97764 D39 -0.80226 -0.00003 0.00000 -0.01366 -0.01369 -0.81594 D40 1.20910 0.00017 0.00000 -0.01233 -0.01233 1.19677 D41 -1.15615 -0.00005 0.00000 -0.01670 -0.01657 -1.17272 D42 1.00479 -0.00013 0.00000 -0.01587 -0.01581 0.98898 D43 3.01614 0.00007 0.00000 -0.01454 -0.01445 3.00170 D44 -1.05550 -0.00039 0.00000 0.00715 0.00712 -1.04838 D45 1.18139 -0.00056 0.00000 -0.00137 -0.00144 1.17995 D46 -2.99005 -0.00061 0.00000 -0.00536 -0.00541 -2.99547 D47 3.11126 0.00000 0.00000 0.01072 0.01073 3.12199 D48 -0.93503 -0.00017 0.00000 0.00220 0.00217 -0.93286 D49 1.17671 -0.00021 0.00000 -0.00179 -0.00180 1.17491 D50 1.04714 0.00040 0.00000 0.01940 0.01943 1.06657 D51 -2.99915 0.00023 0.00000 0.01087 0.01087 -2.98828 D52 -0.88741 0.00018 0.00000 0.00689 0.00690 -0.88051 D53 0.00135 0.00026 0.00000 0.03582 0.03575 0.03709 D54 -2.16611 0.00036 0.00000 0.04157 0.04155 -2.12456 D55 2.09290 0.00017 0.00000 0.03579 0.03575 2.12865 D56 -2.08635 -0.00012 0.00000 0.03899 0.03894 -2.04741 D57 2.02937 -0.00001 0.00000 0.04475 0.04475 2.07412 D58 0.00520 -0.00021 0.00000 0.03897 0.03895 0.04414 D59 2.16597 -0.00001 0.00000 0.03806 0.03802 2.20399 D60 -0.00150 0.00010 0.00000 0.04382 0.04383 0.04233 D61 -2.02567 -0.00009 0.00000 0.03804 0.03803 -1.98764 D62 -0.69728 0.00000 0.00000 -0.00040 -0.00038 -0.69766 D63 1.50451 -0.00023 0.00000 -0.00723 -0.00741 1.49709 D64 -2.72076 -0.00014 0.00000 -0.00308 -0.00314 -2.72390 D65 -1.26396 0.00004 0.00000 0.00231 0.00231 -1.26165 D66 1.35016 0.00007 0.00000 0.00974 0.00979 1.35996 D67 -3.10140 0.00019 0.00000 0.00395 0.00396 -3.09745 D68 0.02688 -0.00045 0.00000 -0.01683 -0.01687 0.01001 D69 -1.76248 -0.00039 0.00000 -0.01891 -0.01890 -1.78138 D70 1.86744 -0.00012 0.00000 0.00025 0.00021 1.86765 D71 1.80769 -0.00018 0.00000 -0.00232 -0.00234 1.80535 D72 2.64716 -0.00011 0.00000 0.00760 0.00754 2.65469 D73 0.01833 -0.00013 0.00000 -0.00441 -0.00438 0.01395 D74 -2.63494 0.00015 0.00000 0.01476 0.01474 -2.62020 D75 -1.83894 -0.00016 0.00000 0.00012 0.00005 -1.83888 D76 -0.99947 -0.00009 0.00000 0.01004 0.00993 -0.98954 D77 2.65489 -0.00011 0.00000 -0.00196 -0.00198 2.65290 D78 0.00162 0.00017 0.00000 0.01720 0.01713 0.01875 D79 1.18474 0.00049 0.00000 0.00379 0.00379 1.18852 D80 -1.95068 0.00032 0.00000 -0.00386 -0.00389 -1.95457 D81 -0.46994 0.00012 0.00000 -0.00178 -0.00177 -0.47172 D82 2.67783 -0.00006 0.00000 -0.00943 -0.00945 2.66838 D83 -3.13714 0.00001 0.00000 -0.00932 -0.00928 3.13677 D84 0.01063 -0.00016 0.00000 -0.01698 -0.01696 -0.00632 D85 -1.22751 0.00017 0.00000 0.00680 0.00679 -1.22072 D86 1.92454 0.00018 0.00000 -0.00056 -0.00061 1.92392 D87 -1.63210 0.00033 0.00000 0.00946 0.00949 -1.62261 D88 1.51995 0.00034 0.00000 0.00210 0.00208 1.52203 D89 3.11773 -0.00013 0.00000 -0.00459 -0.00461 3.11311 D90 -0.01341 -0.00012 0.00000 -0.01195 -0.01202 -0.02543 D91 0.43073 0.00017 0.00000 0.01502 0.01500 0.44574 D92 -2.70041 0.00019 0.00000 0.00766 0.00760 -2.69281 D93 -0.01901 0.00008 0.00000 0.00934 0.00939 -0.00962 D94 3.12747 -0.00006 0.00000 0.00328 0.00333 3.13080 D95 0.02007 0.00001 0.00000 0.00129 0.00127 0.02134 D96 -3.11325 0.00002 0.00000 -0.00458 -0.00460 -3.11785 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.056489 0.001800 NO RMS Displacement 0.012350 0.001200 NO Predicted change in Energy=-1.889832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254945 -0.759574 0.220225 2 1 0 -1.985101 -1.193666 -0.477572 3 6 0 -0.782565 0.540928 0.033260 4 1 0 -1.138047 1.145826 -0.813300 5 6 0 -0.626499 -1.554921 1.181893 6 1 0 -0.841071 -2.634368 1.243887 7 6 0 0.288813 0.968423 0.814326 8 1 0 0.808050 1.911860 0.579018 9 6 0 -0.101470 -0.924984 2.425575 10 1 0 -0.951781 -0.881609 3.163045 11 1 0 0.686213 -1.580397 2.887441 12 6 0 0.438421 0.481103 2.214454 13 1 0 1.516652 0.532045 2.528020 14 1 0 -0.118214 1.196132 2.882763 15 6 0 1.193895 -1.695759 0.021076 16 1 0 0.669617 -2.315676 -0.710761 17 6 0 1.669875 -0.384528 -0.182954 18 1 0 1.567216 0.196727 -1.102461 19 8 0 2.139198 -3.410980 1.583697 20 8 0 3.664271 0.689318 0.885138 21 8 0 3.074442 -1.395250 1.420249 22 6 0 2.086396 -2.320403 1.039122 23 6 0 2.865693 -0.211478 0.685690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099311 0.000000 3 C 1.396211 2.171603 0.000000 4 H 2.170804 2.510664 1.099514 0.000000 5 C 1.397257 2.174886 2.395057 3.396544 0.000000 6 H 2.175782 2.519494 3.398757 4.313940 1.102312 7 C 2.392095 3.393275 1.393078 2.171766 2.709274 8 H 3.394295 4.308406 2.169645 2.512499 3.799994 9 C 2.494280 3.471098 2.887206 3.981589 1.489705 10 H 2.960911 3.797266 3.442064 4.467271 2.117575 11 H 3.399395 4.313791 3.847555 4.945271 2.152384 12 C 2.895465 3.990654 2.500399 3.477701 2.519053 13 H 3.830920 4.926859 3.392685 4.311447 3.280332 14 H 3.493717 4.526396 2.998387 3.834511 3.274081 15 C 2.629243 3.256803 2.984847 3.769449 2.163600 16 H 2.644263 2.891507 3.289770 3.906426 2.416775 17 C 2.976203 3.755044 2.630148 3.259409 2.916498 18 H 3.260154 3.865571 2.632453 2.881467 3.619244 19 O 4.517655 5.116166 5.153458 6.103311 3.354918 20 O 5.171081 6.108847 4.530128 5.114230 4.851327 21 O 4.537371 5.407527 4.533104 5.402858 3.712044 22 C 3.777742 4.488539 4.174914 5.083625 2.822435 23 C 4.182909 5.084101 3.781742 4.485442 3.774448 6 7 8 9 10 6 H 0.000000 7 C 3.800166 0.000000 8 H 4.881581 1.102293 0.000000 9 C 2.205762 2.516631 3.504950 0.000000 10 H 2.601459 3.237001 4.192573 1.126398 0.000000 11 H 2.478854 3.309413 4.188020 1.123980 1.802023 12 C 3.505033 1.490041 2.204164 1.520899 2.165519 13 H 4.151388 2.152850 2.490906 2.179850 2.914591 14 H 4.228613 2.120367 2.584080 2.169893 2.256192 15 C 2.552908 2.923403 3.670843 2.837900 3.890853 16 H 2.490862 3.640907 4.422075 3.516419 4.437551 17 C 3.660943 2.175402 2.568412 3.199090 4.279706 18 H 4.395486 2.429795 2.519005 4.060762 5.069783 19 O 3.098483 4.816121 5.577988 3.451018 4.294905 20 O 5.610142 3.387717 3.121909 4.377181 5.381878 21 O 4.110688 3.703218 4.096484 3.364261 4.417198 22 C 2.951366 3.754759 4.444987 2.942142 3.976392 23 C 4.463416 2.837080 2.958689 3.512883 4.599943 11 12 13 14 15 11 H 0.000000 12 C 2.182681 0.000000 13 H 2.298091 1.124056 0.000000 14 H 2.890716 1.125943 1.799901 0.000000 15 C 2.913262 3.181253 3.369280 4.274800 0.000000 16 H 3.672597 4.053678 4.395075 5.085950 1.093046 17 C 3.438752 2.830788 2.865826 3.885147 1.409792 18 H 4.455744 3.515249 3.646284 4.440890 2.232310 19 O 2.676181 4.294043 4.102042 5.292349 2.505466 20 O 4.246133 3.495217 2.708516 4.307500 3.540897 21 O 2.809016 3.331677 2.714467 4.364317 2.363143 22 C 2.434009 3.456249 3.267703 4.541513 1.491024 23 C 3.387001 2.951006 2.401440 3.963862 2.332319 16 17 18 19 20 16 H 0.000000 17 C 2.237952 0.000000 18 H 2.696531 1.092653 0.000000 19 O 2.936647 3.535637 4.534110 0.000000 20 O 4.532640 2.504312 2.931013 4.430155 0.000000 21 O 3.342390 2.358946 3.342183 2.228130 2.231516 22 C 2.251527 2.326923 3.345425 1.220126 3.401738 23 C 3.346711 1.488109 2.247256 3.401621 1.220221 21 22 23 21 O 0.000000 22 C 1.406201 0.000000 23 C 1.408712 2.275914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315411 -0.647281 -0.683548 2 1 0 -2.926503 -1.176823 -1.428287 3 6 0 -2.293380 0.748303 -0.647963 4 1 0 -2.889390 1.332733 -1.363606 5 6 0 -1.391891 -1.339223 0.104268 6 1 0 -1.249963 -2.425094 -0.021557 7 6 0 -1.350711 1.368973 0.168622 8 1 0 -1.175955 2.454609 0.091793 9 6 0 -0.991615 -0.781132 1.426211 10 1 0 -1.748821 -1.134631 2.181493 11 1 0 -0.002576 -1.210847 1.743194 12 6 0 -0.940958 0.738649 1.455096 13 1 0 0.088343 1.085445 1.744534 14 1 0 -1.637529 1.117635 2.254412 15 6 0 0.278582 -0.694190 -1.110069 16 1 0 -0.082133 -1.324768 -1.926773 17 6 0 0.299240 0.715300 -1.089452 18 1 0 -0.056239 1.371355 -1.887647 19 8 0 1.840566 -2.237355 0.096666 20 8 0 1.934859 2.191795 0.100629 21 8 0 2.077113 -0.028671 0.270807 22 6 0 1.402698 -1.150416 -0.243249 23 6 0 1.446854 1.125056 -0.235313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214923 0.8804168 0.6760889 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 470.6375048895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001658 0.000233 -0.000911 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) = -0.503188101869E-01 A.U. after 14 cycles NFock= 13 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 0.000760409 -0.001978976 0.001702480 2 1 -0.000062808 0.000036590 0.000043827 3 6 -0.000968813 -0.000381745 0.000093907 4 1 -0.000089993 0.000068264 0.000061011 5 6 -0.001290726 0.001572641 -0.001937891 6 1 -0.000181990 0.000167974 -0.000113092 7 6 0.001816752 0.000734625 0.000399881 8 1 0.000156184 0.000056854 -0.000116845 9 6 -0.000558320 -0.000618124 0.000367796 10 1 -0.000009568 -0.000513078 0.000108854 11 1 0.000244743 0.000410772 0.000004897 12 6 0.000028794 0.000366399 -0.000988707 13 1 -0.000020998 0.000050438 0.000271232 14 1 -0.000108977 0.000026097 -0.000062917 15 6 0.000994303 -0.000591631 0.002733396 16 1 0.000425028 0.000400552 0.000122616 17 6 0.000472893 0.000833857 -0.001702232 18 1 0.000057891 0.000172615 0.000067369 19 8 -0.000483098 -0.001863166 0.000338916 20 8 0.000218508 0.000840816 -0.000145593 21 8 0.001378361 0.000949262 0.000716662 22 6 -0.001912504 -0.001456442 -0.001624664 23 6 -0.000866072 0.000715406 -0.000340902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733396 RMS 0.000882895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621952 RMS 0.000441096 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 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 --- -0.10780 -0.00111 0.00181 0.00805 0.00876 Eigenvalues --- 0.01083 0.01173 0.01492 0.01701 0.01852 Eigenvalues --- 0.02190 0.02432 0.02536 0.02891 0.03093 Eigenvalues --- 0.03422 0.03537 0.03729 0.04028 0.04343 Eigenvalues --- 0.04438 0.04745 0.04995 0.05337 0.05429 Eigenvalues --- 0.06589 0.06873 0.07588 0.08419 0.09064 Eigenvalues --- 0.09949 0.10207 0.10786 0.10994 0.11631 Eigenvalues --- 0.13114 0.14483 0.15104 0.15342 0.22294 Eigenvalues --- 0.24061 0.27388 0.28996 0.29578 0.32884 Eigenvalues --- 0.34084 0.35282 0.36134 0.37697 0.39105 Eigenvalues --- 0.39818 0.40098 0.40151 0.40711 0.41254 Eigenvalues --- 0.42361 0.42679 0.44324 0.45295 0.53140 Eigenvalues --- 0.61425 0.94863 0.967311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51678 0.50753 -0.17183 0.16942 -0.15695 D9 R19 D72 D35 D71 1 -0.14646 -0.14221 -0.13751 -0.13381 -0.12755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00399 -0.00038 0.00007 -0.10780 2 R2 -0.04905 0.16942 -0.00004 -0.00111 3 R3 0.06891 -0.15695 0.00027 0.00181 4 R4 -0.00402 0.00065 0.00007 0.00805 5 R5 0.04923 -0.17183 0.00003 0.00876 6 R6 -0.00440 -0.00365 0.00014 0.01083 7 R7 0.00290 -0.02433 0.00008 0.01173 8 R8 -0.21229 0.51678 -0.00013 0.01492 9 R9 -0.00440 0.00155 0.00030 0.01701 10 R10 0.02281 -0.04329 -0.00018 0.01852 11 R11 -0.22828 0.50753 0.00000 0.02190 12 R12 -0.00768 0.00490 -0.00019 0.02432 13 R13 -0.00736 0.00059 0.00000 0.02536 14 R14 0.01034 0.02022 0.00019 0.02891 15 R15 0.00557 0.01045 0.00027 0.03093 16 R16 -0.00762 0.00253 -0.00003 0.03422 17 R17 0.13173 0.01821 -0.00054 0.03537 18 R18 -0.00314 -0.01728 0.00040 0.03729 19 R19 0.05094 -0.14221 -0.00019 0.04028 20 R20 0.00645 0.02710 -0.00050 0.04343 21 R21 -0.00309 -0.02086 -0.00006 0.04438 22 R22 0.00487 0.02445 -0.00019 0.04745 23 R23 0.00521 -0.00180 -0.00005 0.04995 24 R24 0.00520 0.00011 0.00019 0.05337 25 R25 0.00224 0.00461 -0.00040 0.05429 26 R26 0.00784 -0.00295 0.00024 0.06589 27 A1 0.00680 -0.04239 -0.00031 0.06873 28 A2 0.00541 0.02603 0.00062 0.07588 29 A3 -0.00986 0.02064 -0.00078 0.08419 30 A4 0.01519 -0.04033 -0.00040 0.09064 31 A5 -0.02831 0.01267 0.00029 0.09949 32 A6 0.01513 0.02938 -0.00023 0.10207 33 A7 -0.01461 0.01381 0.00048 0.10786 34 A8 -0.04620 0.02949 0.00057 0.10994 35 A9 0.06236 -0.01922 0.00088 0.11631 36 A10 -0.00066 0.01082 -0.00096 0.13114 37 A11 0.02325 -0.02810 -0.00017 0.14483 38 A12 0.06712 -0.08867 0.00034 0.15104 39 A13 -0.01268 0.00899 -0.00024 0.15342 40 A14 -0.02745 0.03421 -0.00143 0.22294 41 A15 0.05761 -0.00340 0.00063 0.24061 42 A16 -0.01354 0.00200 0.00215 0.27388 43 A17 0.00470 -0.00808 0.00127 0.28996 44 A18 0.07740 -0.10728 -0.00173 0.29578 45 A19 -0.01114 -0.00561 0.00039 0.32884 46 A20 0.01903 0.00169 0.00000 0.34084 47 A21 -0.01608 0.01257 -0.00023 0.35282 48 A22 0.00300 -0.00338 -0.00080 0.36134 49 A23 0.00622 -0.02521 -0.00170 0.37697 50 A24 -0.00028 0.01768 -0.00032 0.39105 51 A25 -0.02289 0.02529 -0.00124 0.39818 52 A26 -0.01166 0.02880 0.00012 0.40098 53 A27 0.02625 -0.04174 -0.00020 0.40151 54 A28 0.01827 0.00311 -0.00067 0.40711 55 A29 -0.00441 -0.02510 -0.00007 0.41254 56 A30 -0.00429 0.00679 -0.00040 0.42361 57 A31 -0.06561 0.07542 0.00033 0.42679 58 A32 0.14301 -0.09439 0.00158 0.44324 59 A33 0.00485 -0.01925 -0.00107 0.45295 60 A34 -0.00810 -0.00317 -0.00051 0.53140 61 A35 -0.05728 0.03904 0.00145 0.61425 62 A36 -0.00687 0.00667 0.00215 0.94863 63 A37 -0.01269 0.01695 0.00059 0.96731 64 A38 -0.00488 0.00078 0.000001000.00000 65 A39 0.17050 -0.09431 0.000001000.00000 66 A40 -0.01620 0.00038 0.000001000.00000 67 A41 0.02291 0.02333 0.000001000.00000 68 A42 0.11081 -0.10489 0.000001000.00000 69 A43 -0.02185 0.01150 0.000001000.00000 70 A44 -0.04404 0.03344 0.000001000.00000 71 A45 -0.00526 0.01754 0.000001000.00000 72 A46 -0.03589 -0.00015 0.000001000.00000 73 A47 -0.00244 -0.02265 0.000001000.00000 74 A48 -0.01841 0.00182 0.000001000.00000 75 A49 0.01373 -0.00743 0.000001000.00000 76 A50 0.00469 0.00562 0.000001000.00000 77 A51 -0.01644 -0.00292 0.000001000.00000 78 A52 0.00895 -0.00423 0.000001000.00000 79 A53 0.00749 0.00717 0.000001000.00000 80 D1 -0.07790 0.01585 0.000001000.00000 81 D2 -0.09253 0.00146 0.000001000.00000 82 D3 -0.06198 0.04677 0.000001000.00000 83 D4 -0.07661 0.03238 0.000001000.00000 84 D5 0.03267 0.02922 0.000001000.00000 85 D6 0.20222 -0.12243 0.000001000.00000 86 D7 0.09561 -0.01327 0.000001000.00000 87 D8 0.01658 0.00519 0.000001000.00000 88 D9 0.18613 -0.14646 0.000001000.00000 89 D10 0.07952 -0.03730 0.000001000.00000 90 D11 0.05748 -0.02111 0.000001000.00000 91 D12 -0.10165 0.11082 0.000001000.00000 92 D13 0.01915 -0.01097 0.000001000.00000 93 D14 0.04281 -0.02848 0.000001000.00000 94 D15 -0.11632 0.10345 0.000001000.00000 95 D16 0.00448 -0.01833 0.000001000.00000 96 D17 -0.11959 0.08287 0.000001000.00000 97 D18 -0.11235 0.07665 0.000001000.00000 98 D19 -0.10982 0.11059 0.000001000.00000 99 D20 0.04476 -0.06224 0.000001000.00000 100 D21 0.05200 -0.06846 0.000001000.00000 101 D22 0.05453 -0.03453 0.000001000.00000 102 D23 -0.01820 0.01490 0.000001000.00000 103 D24 -0.01096 0.00868 0.000001000.00000 104 D25 -0.00843 0.04262 0.000001000.00000 105 D26 0.02101 -0.00927 0.000001000.00000 106 D27 0.01723 -0.00929 0.000001000.00000 107 D28 0.00158 0.00216 0.000001000.00000 108 D29 0.02060 -0.00248 0.000001000.00000 109 D30 0.01682 -0.00250 0.000001000.00000 110 D31 0.00117 0.00894 0.000001000.00000 111 D32 0.04283 -0.02072 0.000001000.00000 112 D33 0.03905 -0.02074 0.000001000.00000 113 D34 0.02341 -0.00930 0.000001000.00000 114 D35 0.16440 -0.13381 0.000001000.00000 115 D36 0.16271 -0.08916 0.000001000.00000 116 D37 0.16608 -0.08921 0.000001000.00000 117 D38 0.01277 -0.00668 0.000001000.00000 118 D39 0.01107 0.03797 0.000001000.00000 119 D40 0.01445 0.03792 0.000001000.00000 120 D41 0.05560 -0.07262 0.000001000.00000 121 D42 0.05391 -0.02797 0.000001000.00000 122 D43 0.05728 -0.02802 0.000001000.00000 123 D44 0.02264 0.01328 0.000001000.00000 124 D45 0.04079 0.01255 0.000001000.00000 125 D46 0.03643 -0.00626 0.000001000.00000 126 D47 0.02434 0.00581 0.000001000.00000 127 D48 0.04250 0.00507 0.000001000.00000 128 D49 0.03813 -0.01374 0.000001000.00000 129 D50 0.01852 0.03175 0.000001000.00000 130 D51 0.03667 0.03102 0.000001000.00000 131 D52 0.03231 0.01221 0.000001000.00000 132 D53 -0.04915 0.02710 0.000001000.00000 133 D54 -0.03113 -0.03156 0.000001000.00000 134 D55 -0.03381 -0.02696 0.000001000.00000 135 D56 -0.02912 0.04367 0.000001000.00000 136 D57 -0.01109 -0.01499 0.000001000.00000 137 D58 -0.01377 -0.01039 0.000001000.00000 138 D59 -0.03620 0.05246 0.000001000.00000 139 D60 -0.01817 -0.00621 0.000001000.00000 140 D61 -0.02085 -0.00161 0.000001000.00000 141 D62 0.03515 -0.08543 0.000001000.00000 142 D63 0.01052 -0.03020 0.000001000.00000 143 D64 0.01246 -0.05450 0.000001000.00000 144 D65 0.05028 -0.00419 0.000001000.00000 145 D66 0.18531 -0.06627 0.000001000.00000 146 D67 0.07054 -0.00996 0.000001000.00000 147 D68 -0.03812 -0.00481 0.000001000.00000 148 D69 -0.23864 0.10327 0.000001000.00000 149 D70 -0.06057 0.00324 0.000001000.00000 150 D71 0.12867 -0.12755 0.000001000.00000 151 D72 0.12268 -0.13751 0.000001000.00000 152 D73 -0.07185 -0.01947 0.000001000.00000 153 D74 0.10622 -0.11951 0.000001000.00000 154 D75 -0.02573 -0.00055 0.000001000.00000 155 D76 -0.03172 -0.01050 0.000001000.00000 156 D77 -0.22624 0.10753 0.000001000.00000 157 D78 -0.04818 0.00750 0.000001000.00000 158 D79 -0.01166 -0.01292 0.000001000.00000 159 D80 -0.00122 -0.00044 0.000001000.00000 160 D81 -0.17409 0.09896 0.000001000.00000 161 D82 -0.16365 0.11144 0.000001000.00000 162 D83 -0.01331 -0.03000 0.000001000.00000 163 D84 -0.00288 -0.01752 0.000001000.00000 164 D85 0.06994 0.01629 0.000001000.00000 165 D86 0.07078 0.01096 0.000001000.00000 166 D87 0.10810 0.03088 0.000001000.00000 167 D88 0.10895 0.02555 0.000001000.00000 168 D89 0.08338 0.00987 0.000001000.00000 169 D90 0.08422 0.00454 0.000001000.00000 170 D91 0.25328 -0.09490 0.000001000.00000 171 D92 0.25412 -0.10023 0.000001000.00000 172 D93 0.05579 0.02037 0.000001000.00000 173 D94 0.06399 0.03021 0.000001000.00000 174 D95 -0.08559 -0.01622 0.000001000.00000 175 D96 -0.08488 -0.02039 0.000001000.00000 RFO step: Lambda0=3.952654949D-08 Lambda=-1.10806121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06511932 RMS(Int)= 0.00185446 Iteration 2 RMS(Cart)= 0.00223474 RMS(Int)= 0.00070460 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00070460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07740 0.00000 0.00000 0.00012 0.00012 2.07752 R2 2.63846 0.00042 0.00000 0.00056 0.00028 2.63873 R3 2.64043 -0.00226 0.00000 -0.01675 -0.01730 2.62314 R4 2.07778 0.00002 0.00000 0.00088 0.00088 2.07866 R5 2.63254 0.00086 0.00000 0.00091 0.00118 2.63372 R6 2.08307 -0.00014 0.00000 0.00147 0.00147 2.08453 R7 2.81513 0.00020 0.00000 0.00937 0.01015 2.82529 R8 4.08861 0.00033 0.00000 -0.04578 -0.04640 4.04221 R9 2.08303 0.00015 0.00000 0.00024 0.00024 2.08327 R10 2.81577 -0.00046 0.00000 -0.01585 -0.01465 2.80112 R11 4.11091 -0.00013 0.00000 0.03219 0.03244 4.14335 R12 2.12858 0.00006 0.00000 0.00081 0.00081 2.12939 R13 2.12401 -0.00007 0.00000 -0.00201 -0.00201 2.12201 R14 2.87408 0.00086 0.00000 0.00458 0.00547 2.87955 R15 2.12416 0.00004 0.00000 0.00744 0.00890 2.13306 R16 2.12772 0.00003 0.00000 -0.00174 -0.00174 2.12599 R17 5.41563 -0.00005 0.00000 -0.18351 -0.18476 5.23087 R18 2.06556 -0.00051 0.00000 -0.00022 -0.00022 2.06534 R19 2.66412 0.00113 0.00000 0.00500 0.00446 2.66858 R20 2.81763 -0.00093 0.00000 -0.01968 -0.01968 2.79795 R21 2.06481 0.00003 0.00000 -0.00131 -0.00131 2.06351 R22 2.81212 -0.00053 0.00000 -0.00227 -0.00221 2.80991 R23 2.30570 0.00180 0.00000 0.00497 0.00497 2.31068 R24 2.30588 0.00074 0.00000 0.00202 0.00202 2.30790 R25 2.65733 0.00262 0.00000 0.02914 0.02902 2.68636 R26 2.66208 0.00146 0.00000 0.01017 0.01009 2.67217 A1 2.10311 -0.00023 0.00000 -0.00300 -0.00273 2.10037 A2 2.10696 -0.00014 0.00000 0.00566 0.00598 2.11293 A3 2.06031 0.00037 0.00000 -0.00491 -0.00566 2.05464 A4 2.10152 -0.00003 0.00000 -0.00547 -0.00559 2.09593 A5 2.06117 0.00005 0.00000 0.01461 0.01471 2.07588 A6 2.10774 -0.00003 0.00000 -0.00806 -0.00811 2.09963 A7 2.10432 -0.00029 0.00000 0.01528 0.01495 2.11927 A8 2.08565 0.00006 0.00000 -0.01494 -0.01473 2.07092 A9 1.61703 0.00047 0.00000 -0.03152 -0.03117 1.58586 A10 2.02166 0.00016 0.00000 -0.00944 -0.00943 2.01223 A11 1.70138 -0.00009 0.00000 -0.00320 -0.00223 1.69914 A12 1.75067 -0.00025 0.00000 0.05959 0.05831 1.80899 A13 2.10045 0.00038 0.00000 -0.00443 -0.00478 2.09567 A14 2.09867 -0.00069 0.00000 -0.00426 -0.00444 2.09423 A15 1.61117 0.00011 0.00000 -0.00044 -0.00060 1.61057 A16 2.01885 0.00025 0.00000 0.01171 0.01224 2.03109 A17 1.70660 -0.00008 0.00000 0.01910 0.01991 1.72652 A18 1.73516 0.00012 0.00000 -0.02720 -0.02800 1.70716 A19 1.87216 -0.00026 0.00000 -0.02765 -0.02728 1.84488 A20 1.92140 0.00042 0.00000 0.01641 0.01699 1.93839 A21 1.98249 -0.00014 0.00000 -0.00647 -0.00794 1.97455 A22 1.85714 -0.00007 0.00000 0.01716 0.01707 1.87421 A23 1.89996 0.00038 0.00000 0.01058 0.01085 1.91082 A24 1.92556 -0.00032 0.00000 -0.00892 -0.00859 1.91697 A25 1.97921 0.00012 0.00000 0.01001 0.00797 1.98718 A26 1.92156 -0.00006 0.00000 -0.01675 -0.01618 1.90538 A27 1.87592 -0.00003 0.00000 0.01972 0.01999 1.89591 A28 1.92163 0.00008 0.00000 -0.00775 -0.00664 1.91500 A29 1.90628 -0.00008 0.00000 0.00752 0.00774 1.91401 A30 1.85444 -0.00004 0.00000 -0.01335 -0.01391 1.84053 A31 1.34170 -0.00005 0.00000 0.06069 0.06057 1.40228 A32 1.56337 0.00008 0.00000 0.03156 0.03376 1.59713 A33 1.87672 -0.00006 0.00000 0.02233 0.02052 1.89724 A34 1.73612 -0.00005 0.00000 -0.04862 -0.04857 1.68756 A35 2.20500 -0.00051 0.00000 -0.03857 -0.03860 2.16641 A36 2.10210 -0.00050 0.00000 0.00461 0.00457 2.10668 A37 1.86123 0.00097 0.00000 0.02773 0.02804 1.88927 A38 1.87314 -0.00006 0.00000 -0.01786 -0.01938 1.85377 A39 1.56609 0.00012 0.00000 -0.01403 -0.01288 1.55322 A40 1.74186 -0.00033 0.00000 0.04853 0.04875 1.79061 A41 1.71380 -0.00014 0.00000 0.03143 0.03060 1.74440 A42 2.24069 0.00007 0.00000 -0.03168 -0.03231 2.20838 A43 0.99272 -0.00017 0.00000 0.00037 0.00263 0.99535 A44 2.19549 0.00007 0.00000 0.00748 0.00812 2.20360 A45 1.87024 0.00008 0.00000 -0.01295 -0.01320 1.85704 A46 2.10002 -0.00003 0.00000 -0.00022 -0.00058 2.09944 A47 1.88327 0.00015 0.00000 0.00407 0.00365 1.88692 A48 2.35336 -0.00041 0.00000 -0.00378 -0.00369 2.34967 A49 1.90712 -0.00095 0.00000 -0.02047 -0.02064 1.88648 A50 2.02270 0.00136 0.00000 0.02425 0.02433 2.04703 A51 2.35628 -0.00042 0.00000 -0.00258 -0.00260 2.35367 A52 1.90259 -0.00025 0.00000 0.00249 0.00232 1.90490 A53 2.02432 0.00067 0.00000 0.00015 0.00010 2.02442 D1 0.00250 0.00004 0.00000 0.02618 0.02617 0.02867 D2 -2.96943 0.00013 0.00000 0.01979 0.02006 -2.94937 D3 2.97399 0.00003 0.00000 0.01197 0.01158 2.98558 D4 0.00206 0.00012 0.00000 0.00558 0.00548 0.00754 D5 0.01836 0.00003 0.00000 -0.01962 -0.01969 -0.00132 D6 -2.70947 0.00016 0.00000 0.00772 0.00727 -2.70220 D7 1.76884 0.00017 0.00000 -0.04019 -0.03947 1.72937 D8 -2.95274 0.00005 0.00000 -0.00449 -0.00410 -2.95683 D9 0.60262 0.00019 0.00000 0.02285 0.02286 0.62548 D10 -1.20226 0.00019 0.00000 -0.02507 -0.02388 -1.22614 D11 2.94913 -0.00010 0.00000 0.00883 0.00859 2.95772 D12 -0.58889 -0.00021 0.00000 0.02024 0.02016 -0.56873 D13 1.19667 -0.00012 0.00000 -0.01256 -0.01357 1.18311 D14 -0.02217 -0.00001 0.00000 0.00215 0.00221 -0.01996 D15 2.72300 -0.00012 0.00000 0.01355 0.01378 2.73678 D16 -1.77463 -0.00003 0.00000 -0.01925 -0.01994 -1.79457 D17 1.50217 -0.00002 0.00000 -0.08663 -0.08607 1.41610 D18 -2.76727 -0.00004 0.00000 -0.07309 -0.07247 -2.83974 D19 -0.59812 -0.00024 0.00000 -0.07688 -0.07654 -0.67466 D20 -1.24463 0.00021 0.00000 -0.06635 -0.06650 -1.31113 D21 0.76912 0.00020 0.00000 -0.05281 -0.05289 0.71622 D22 2.93826 0.00000 0.00000 -0.05660 -0.05696 2.88130 D23 -3.05272 0.00040 0.00000 -0.09210 -0.09265 3.13781 D24 -1.03897 0.00039 0.00000 -0.07856 -0.07905 -1.11802 D25 1.13017 0.00019 0.00000 -0.08235 -0.08312 1.04706 D26 -1.20921 0.00027 0.00000 0.11241 0.11166 -1.09755 D27 1.02914 -0.00025 0.00000 0.08877 0.08938 1.11852 D28 2.96516 0.00077 0.00000 0.10615 0.10591 3.07107 D29 0.90793 0.00006 0.00000 0.12180 0.12123 1.02915 D30 -3.13692 -0.00047 0.00000 0.09816 0.09895 -3.03796 D31 -1.20090 0.00056 0.00000 0.11554 0.11548 -1.08541 D32 2.96866 0.00014 0.00000 0.12569 0.12583 3.09449 D33 -1.07618 -0.00039 0.00000 0.10205 0.10355 -0.97263 D34 0.85984 0.00064 0.00000 0.11943 0.12009 0.97992 D35 0.54265 0.00000 0.00000 -0.07616 -0.07619 0.46646 D36 2.70435 0.00014 0.00000 -0.09186 -0.09144 2.61291 D37 -1.56612 0.00005 0.00000 -0.10550 -0.10553 -1.67165 D38 -2.97764 -0.00007 0.00000 -0.06859 -0.06858 -3.04622 D39 -0.81594 0.00007 0.00000 -0.08429 -0.08383 -0.89977 D40 1.19677 -0.00002 0.00000 -0.09793 -0.09791 1.09886 D41 -1.17272 -0.00003 0.00000 -0.05788 -0.05749 -1.23021 D42 0.98898 0.00011 0.00000 -0.07358 -0.07274 0.91624 D43 3.00170 0.00002 0.00000 -0.08722 -0.08682 2.91487 D44 -1.04838 0.00039 0.00000 0.08751 0.08624 -0.96215 D45 1.17995 0.00050 0.00000 0.08587 0.08588 1.26583 D46 -2.99547 0.00046 0.00000 0.08758 0.08753 -2.90794 D47 3.12199 0.00000 0.00000 0.08962 0.08854 -3.07266 D48 -0.93286 0.00010 0.00000 0.08798 0.08818 -0.84468 D49 1.17491 0.00006 0.00000 0.08970 0.08983 1.26474 D50 1.06657 -0.00027 0.00000 0.07904 0.07774 1.14431 D51 -2.98828 -0.00016 0.00000 0.07740 0.07737 -2.91090 D52 -0.88051 -0.00020 0.00000 0.07911 0.07903 -0.80148 D53 0.03709 -0.00016 0.00000 0.09237 0.09238 0.12947 D54 -2.12456 -0.00023 0.00000 0.11298 0.11285 -2.01171 D55 2.12865 -0.00018 0.00000 0.12915 0.12895 2.25760 D56 -2.04741 -0.00001 0.00000 0.12412 0.12433 -1.92308 D57 2.07412 -0.00008 0.00000 0.14472 0.14481 2.21892 D58 0.04414 -0.00003 0.00000 0.16090 0.16091 0.20505 D59 2.20399 0.00004 0.00000 0.10228 0.10223 2.30622 D60 0.04233 -0.00003 0.00000 0.12288 0.12270 0.16503 D61 -1.98764 0.00001 0.00000 0.13906 0.13880 -1.84884 D62 -0.69766 -0.00004 0.00000 0.01368 0.01418 -0.68348 D63 1.49709 0.00013 0.00000 0.00902 0.00835 1.50544 D64 -2.72390 0.00005 0.00000 0.00624 0.00625 -2.71765 D65 -1.26165 -0.00003 0.00000 0.02596 0.02582 -1.23582 D66 1.35996 -0.00003 0.00000 0.04671 0.04491 1.40487 D67 -3.09745 -0.00022 0.00000 0.06146 0.06087 -3.03658 D68 0.01001 0.00041 0.00000 -0.09047 -0.09032 -0.08030 D69 -1.78138 0.00027 0.00000 -0.06105 -0.06144 -1.84283 D70 1.86765 0.00005 0.00000 -0.04859 -0.04900 1.81865 D71 1.80535 0.00022 0.00000 -0.04885 -0.04870 1.75665 D72 2.65469 0.00008 0.00000 -0.01629 -0.01796 2.63674 D73 0.01395 0.00008 0.00000 -0.01944 -0.01983 -0.00588 D74 -2.62020 -0.00014 0.00000 -0.00697 -0.00739 -2.62758 D75 -1.83888 0.00008 0.00000 -0.05630 -0.05574 -1.89462 D76 -0.98954 -0.00006 0.00000 -0.02374 -0.02499 -1.01453 D77 2.65290 -0.00006 0.00000 -0.02689 -0.02687 2.62604 D78 0.01875 -0.00028 0.00000 -0.01443 -0.01442 0.00433 D79 1.18852 -0.00004 0.00000 -0.02355 -0.02158 1.16694 D80 -1.95457 0.00004 0.00000 -0.02065 -0.01821 -1.97278 D81 -0.47172 0.00000 0.00000 -0.03240 -0.03280 -0.50451 D82 2.66838 0.00008 0.00000 -0.02950 -0.02942 2.63896 D83 3.13677 0.00017 0.00000 -0.00990 -0.01071 3.12606 D84 -0.00632 0.00025 0.00000 -0.00700 -0.00733 -0.01365 D85 -1.22072 0.00001 0.00000 0.05303 0.05158 -1.16914 D86 1.92392 0.00008 0.00000 0.02762 0.02594 1.94986 D87 -1.62261 -0.00009 0.00000 0.10461 0.10462 -1.51799 D88 1.52203 -0.00002 0.00000 0.07920 0.07898 1.60101 D89 3.11311 0.00019 0.00000 0.05706 0.05759 -3.11248 D90 -0.02543 0.00026 0.00000 0.03165 0.03195 0.00652 D91 0.44574 -0.00005 0.00000 0.06573 0.06579 0.51152 D92 -2.69281 0.00002 0.00000 0.04032 0.04015 -2.65266 D93 -0.00962 -0.00009 0.00000 0.02669 0.02723 0.01761 D94 3.13080 -0.00003 0.00000 0.02895 0.02991 -3.12248 D95 0.02134 -0.00009 0.00000 -0.03560 -0.03645 -0.01510 D96 -3.11785 -0.00004 0.00000 -0.05558 -0.05666 3.10867 Item Value Threshold Converged? Maximum Force 0.002622 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.225178 0.001800 NO RMS Displacement 0.064963 0.001200 NO Predicted change in Energy=-4.477321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226479 -0.820829 0.241626 2 1 0 -1.927258 -1.292814 -0.461768 3 6 0 -0.803612 0.494619 0.040151 4 1 0 -1.191675 1.074489 -0.810209 5 6 0 -0.570210 -1.569034 1.209269 6 1 0 -0.731626 -2.656201 1.303163 7 6 0 0.252125 0.988177 0.804500 8 1 0 0.715475 1.954927 0.547543 9 6 0 -0.105508 -0.882475 2.453434 10 1 0 -1.011228 -0.813709 3.120273 11 1 0 0.661919 -1.500046 2.992516 12 6 0 0.443575 0.515500 2.196298 13 1 0 1.543052 0.545499 2.450007 14 1 0 -0.045525 1.248847 2.895343 15 6 0 1.188315 -1.657236 -0.005359 16 1 0 0.657050 -2.208774 -0.785144 17 6 0 1.694306 -0.348588 -0.165307 18 1 0 1.626973 0.264158 -1.066633 19 8 0 2.033145 -3.485959 1.468740 20 8 0 3.673769 0.640347 1.004297 21 8 0 3.071153 -1.479512 1.388668 22 6 0 2.040234 -2.366977 0.975821 23 6 0 2.881089 -0.245641 0.724604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099374 0.000000 3 C 1.396357 2.170120 0.000000 4 H 2.167903 2.503322 1.099979 0.000000 5 C 1.388103 2.170309 2.383270 3.384187 0.000000 6 H 2.177230 2.530482 3.395298 4.312312 1.103088 7 C 2.403248 3.399421 1.393704 2.167785 2.716505 8 H 3.401411 4.307037 2.167388 2.501176 3.809090 9 C 2.480417 3.462016 2.864904 3.957377 1.495078 10 H 2.886692 3.728226 3.352906 4.364235 2.101654 11 H 3.405111 4.321905 3.852652 4.952248 2.168611 12 C 2.897516 3.994517 2.490960 3.467794 2.519378 13 H 3.796590 4.888852 3.364049 4.288072 3.236751 14 H 3.566570 4.612066 3.048881 3.882677 3.325446 15 C 2.567452 3.169843 2.932631 3.711396 2.139045 16 H 2.555060 2.760834 3.181664 3.768054 2.427574 17 C 2.986569 3.754355 2.644392 3.281758 2.916673 18 H 3.321284 3.927159 2.680640 2.944005 3.656218 19 O 4.385645 4.921538 5.092451 6.032476 3.243361 20 O 5.170022 6.103930 4.582331 5.210897 4.789022 21 O 4.496578 5.333205 4.552966 5.434122 3.646879 22 C 3.687958 4.354478 4.141458 5.047656 2.739641 23 C 4.175671 5.062040 3.820142 4.548164 3.727966 6 7 8 9 10 6 H 0.000000 7 C 3.807614 0.000000 8 H 4.891581 1.102418 0.000000 9 C 2.204824 2.519171 3.515293 0.000000 10 H 2.602853 3.194630 4.155213 1.126825 0.000000 11 H 2.476404 3.338652 4.232918 1.122919 1.812954 12 C 3.498353 1.482288 2.205510 1.523793 2.176460 13 H 4.091490 2.137790 2.508134 2.181025 2.970025 14 H 4.272607 2.127949 2.567068 2.177479 2.288517 15 C 2.529098 2.920708 3.684698 2.884423 3.913963 16 H 2.547477 3.593248 4.372170 3.581752 4.470083 17 C 3.656040 2.192568 2.602392 3.222137 4.281506 18 H 4.439304 2.432191 2.509002 4.087435 5.064789 19 O 2.891345 4.861187 5.673455 3.510211 4.374551 20 O 5.510359 3.445076 3.269288 4.324571 5.342362 21 O 3.981587 3.791788 4.248774 3.403138 4.484148 22 C 2.806067 3.805752 4.540624 2.998548 4.040141 23 C 4.381465 2.905192 3.092528 3.509155 4.605656 11 12 13 14 15 11 H 0.000000 12 C 2.178086 0.000000 13 H 2.292371 1.128768 0.000000 14 H 2.840128 1.125025 1.793487 0.000000 15 C 3.047796 3.181621 3.317635 4.287394 0.000000 16 H 3.843570 4.044284 4.340186 5.098503 1.092932 17 C 3.516180 2.808586 2.768056 3.866056 1.412151 18 H 4.529949 3.479989 3.528874 4.411816 2.238409 19 O 2.854121 4.366663 4.178005 5.364182 2.496184 20 O 4.195895 3.445374 2.576631 4.216571 3.532106 21 O 2.894332 3.396543 2.749946 4.407685 2.349463 22 C 2.591984 3.513909 3.301959 4.594468 1.480613 23 C 3.411989 2.947320 2.322340 3.938359 2.321838 16 17 18 19 20 16 H 0.000000 17 C 2.218195 0.000000 18 H 2.671213 1.091961 0.000000 19 O 2.933399 3.553592 4.544939 0.000000 20 O 4.518869 2.502846 2.935923 4.464723 0.000000 21 O 3.329440 2.364219 3.339842 2.260465 2.237116 22 C 2.244821 2.344298 3.356378 1.222759 3.422462 23 C 3.328600 1.486940 2.245269 3.431094 1.221288 21 22 23 21 O 0.000000 22 C 1.421560 0.000000 23 C 1.414052 2.295695 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244045 -0.764519 -0.655607 2 1 0 -2.795239 -1.373328 -1.386471 3 6 0 -2.302766 0.629484 -0.711463 4 1 0 -2.923754 1.125226 -1.472100 5 6 0 -1.306132 -1.337866 0.191992 6 1 0 -1.086255 -2.418336 0.159710 7 6 0 -1.420968 1.373485 0.070397 8 1 0 -1.328756 2.461154 -0.083878 9 6 0 -1.009206 -0.664202 1.493248 10 1 0 -1.834339 -0.977118 2.193943 11 1 0 -0.041955 -1.033939 1.927607 12 6 0 -0.981117 0.855680 1.387813 13 1 0 0.060003 1.233431 1.605732 14 1 0 -1.635493 1.302732 2.186322 15 6 0 0.286568 -0.696123 -1.083541 16 1 0 -0.084298 -1.313595 -1.905543 17 6 0 0.311231 0.715694 -1.101844 18 1 0 -0.023256 1.356880 -1.919999 19 8 0 1.800929 -2.266153 0.129988 20 8 0 1.924037 2.196829 0.110316 21 8 0 2.097068 -0.028765 0.256869 22 6 0 1.396332 -1.168085 -0.224536 23 6 0 1.456281 1.126718 -0.246910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2102546 0.8859845 0.6768158 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 470.4626249478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.021031 0.004305 -0.004794 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483514646737E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003834518 0.005299814 -0.006090931 2 1 -0.000688201 0.000086821 0.000128899 3 6 -0.002094632 0.003646289 -0.002219657 4 1 -0.000063527 -0.000072065 -0.000176782 5 6 0.003493557 -0.004775239 0.008853087 6 1 -0.000531214 0.000093948 -0.000748164 7 6 -0.002164763 -0.001625660 -0.004284942 8 1 0.000837498 -0.000748298 0.000146324 9 6 -0.000442810 0.001245456 -0.003901640 10 1 0.001671948 0.000342155 0.001557979 11 1 -0.000343546 -0.000414836 -0.001360420 12 6 0.005417145 -0.001963334 0.006305663 13 1 -0.002142085 0.000212203 0.001716539 14 1 -0.001678654 -0.000347414 -0.000596111 15 6 -0.003136095 0.000766191 -0.005146949 16 1 -0.000537620 -0.001797102 0.000062110 17 6 0.001220884 -0.002241700 0.001979653 18 1 -0.000640156 0.000006964 0.000137458 19 8 0.002809582 0.008050946 -0.001533637 20 8 0.000100540 -0.001987483 -0.001008458 21 8 -0.006269854 -0.005216510 -0.001104153 22 6 0.009298173 0.003831018 0.004297426 23 6 -0.000281651 -0.002392163 0.002986706 ------------------------------------------------------------------- Cartesian Forces: Max 0.009298173 RMS 0.003152957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010589416 RMS 0.001704289 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 --- -0.10798 0.00152 0.00308 0.00807 0.00884 Eigenvalues --- 0.01088 0.01175 0.01491 0.01706 0.01853 Eigenvalues --- 0.02193 0.02452 0.02535 0.02896 0.03109 Eigenvalues --- 0.03432 0.03559 0.03737 0.04034 0.04359 Eigenvalues --- 0.04445 0.04760 0.05016 0.05350 0.05439 Eigenvalues --- 0.06605 0.06884 0.07604 0.08472 0.09101 Eigenvalues --- 0.09949 0.10199 0.10781 0.10992 0.11650 Eigenvalues --- 0.13217 0.14541 0.15126 0.15478 0.22408 Eigenvalues --- 0.24109 0.27597 0.29117 0.29738 0.33057 Eigenvalues --- 0.34197 0.35480 0.36202 0.37819 0.39110 Eigenvalues --- 0.39859 0.40108 0.40152 0.40731 0.41255 Eigenvalues --- 0.42384 0.42694 0.44423 0.45334 0.53243 Eigenvalues --- 0.61474 0.95019 0.967391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51792 0.50649 -0.17403 0.17062 -0.15400 D9 R19 D72 D35 D71 1 -0.14600 -0.14347 -0.13706 -0.13389 -0.12177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00420 -0.00039 -0.00040 -0.10798 2 R2 -0.04951 0.17062 0.00086 0.00152 3 R3 0.06925 -0.15400 -0.00238 0.00308 4 R4 -0.00429 0.00064 -0.00010 0.00807 5 R5 0.05049 -0.17403 0.00083 0.00884 6 R6 -0.00473 -0.00364 -0.00033 0.01088 7 R7 0.00230 -0.02514 -0.00031 0.01175 8 R8 -0.21130 0.51792 0.00007 0.01491 9 R9 -0.00464 0.00154 -0.00032 0.01706 10 R10 0.02463 -0.04064 0.00066 0.01853 11 R11 -0.23500 0.50649 0.00020 0.02193 12 R12 -0.00813 0.00489 0.00031 0.02452 13 R13 -0.00757 0.00059 0.00002 0.02535 14 R14 0.01029 0.01976 -0.00030 0.02896 15 R15 0.00365 0.01209 -0.00090 0.03109 16 R16 -0.00787 0.00255 -0.00055 0.03432 17 R17 0.14066 0.01757 0.00117 0.03559 18 R18 -0.00328 -0.01723 0.00013 0.03737 19 R19 0.05104 -0.14347 -0.00021 0.04034 20 R20 0.00811 0.02775 0.00128 0.04359 21 R21 -0.00314 -0.02093 -0.00070 0.04445 22 R22 0.00531 0.02357 0.00005 0.04760 23 R23 0.00510 -0.00183 0.00169 0.05016 24 R24 0.00531 0.00012 0.00053 0.05350 25 R25 0.00054 0.00509 -0.00010 0.05439 26 R26 0.00766 -0.00307 -0.00106 0.06605 27 A1 0.00805 -0.04368 0.00042 0.06884 28 A2 0.00537 0.02488 -0.00102 0.07604 29 A3 -0.01062 0.02361 0.00207 0.08472 30 A4 0.01479 -0.03897 0.00214 0.09101 31 A5 -0.02833 0.01039 -0.00057 0.09949 32 A6 0.01544 0.03019 0.00100 0.10199 33 A7 -0.01562 0.01327 -0.00069 0.10781 34 A8 -0.04733 0.03062 -0.00029 0.10992 35 A9 0.06544 -0.01844 -0.00105 0.11650 36 A10 -0.00237 0.01384 0.00352 0.13217 37 A11 0.02427 -0.02910 -0.00242 0.14541 38 A12 0.06319 -0.08955 -0.00272 0.15126 39 A13 -0.01375 0.01036 0.00300 0.15478 40 A14 -0.02446 0.03221 0.00633 0.22408 41 A15 0.05915 -0.00588 -0.00043 0.24109 42 A16 -0.01455 0.00170 -0.00654 0.27597 43 A17 0.00405 -0.00711 -0.00512 0.29117 44 A18 0.07748 -0.10547 0.00758 0.29738 45 A19 -0.01037 -0.00427 -0.00283 0.33057 46 A20 0.01898 0.00010 -0.00116 0.34197 47 A21 -0.01540 0.01303 -0.00216 0.35480 48 A22 0.00214 -0.00339 0.00017 0.36202 49 A23 0.00643 -0.02726 0.00694 0.37819 50 A24 -0.00127 0.01914 0.00054 0.39110 51 A25 -0.02164 0.02418 0.00371 0.39859 52 A26 -0.01308 0.03393 -0.00224 0.40108 53 A27 0.02500 -0.04214 0.00035 0.40152 54 A28 0.01864 0.00073 0.00196 0.40731 55 A29 -0.00522 -0.02420 0.00065 0.41255 56 A30 -0.00226 0.00594 0.00123 0.42384 57 A31 -0.07086 0.07647 -0.00090 0.42694 58 A32 0.14343 -0.09798 -0.00663 0.44423 59 A33 0.00270 -0.01968 0.00190 0.45334 60 A34 -0.00324 -0.00080 0.00723 0.53243 61 A35 -0.05749 0.04212 -0.00114 0.61474 62 A36 -0.00631 0.00643 -0.00930 0.95019 63 A37 -0.01479 0.01571 -0.00102 0.96739 64 A38 -0.00454 0.00100 0.000001000.00000 65 A39 0.17087 -0.09088 0.000001000.00000 66 A40 -0.01748 -0.00314 0.000001000.00000 67 A41 0.01877 0.02492 0.000001000.00000 68 A42 0.11120 -0.10379 0.000001000.00000 69 A43 -0.02139 0.01313 0.000001000.00000 70 A44 -0.04275 0.03076 0.000001000.00000 71 A45 -0.00543 0.01944 0.000001000.00000 72 A46 -0.03909 0.00183 0.000001000.00000 73 A47 -0.00377 -0.02265 0.000001000.00000 74 A48 -0.01838 0.00162 0.000001000.00000 75 A49 0.01458 -0.00694 0.000001000.00000 76 A50 0.00379 0.00530 0.000001000.00000 77 A51 -0.01658 -0.00212 0.000001000.00000 78 A52 0.00831 -0.00594 0.000001000.00000 79 A53 0.00830 0.00799 0.000001000.00000 80 D1 -0.08143 0.01638 0.000001000.00000 81 D2 -0.09594 0.00238 0.000001000.00000 82 D3 -0.06410 0.04807 0.000001000.00000 83 D4 -0.07861 0.03407 0.000001000.00000 84 D5 0.03283 0.03099 0.000001000.00000 85 D6 0.20243 -0.12170 0.000001000.00000 86 D7 0.10029 -0.01322 0.000001000.00000 87 D8 0.01508 0.00669 0.000001000.00000 88 D9 0.18468 -0.14600 0.000001000.00000 89 D10 0.08255 -0.03752 0.000001000.00000 90 D11 0.05653 -0.02024 0.000001000.00000 91 D12 -0.10320 0.11147 0.000001000.00000 92 D13 0.01854 -0.01007 0.000001000.00000 93 D14 0.04206 -0.02762 0.000001000.00000 94 D15 -0.11766 0.10409 0.000001000.00000 95 D16 0.00407 -0.01745 0.000001000.00000 96 D17 -0.11361 0.08257 0.000001000.00000 97 D18 -0.10742 0.07618 0.000001000.00000 98 D19 -0.10597 0.11140 0.000001000.00000 99 D20 0.04825 -0.06050 0.000001000.00000 100 D21 0.05444 -0.06689 0.000001000.00000 101 D22 0.05589 -0.03168 0.000001000.00000 102 D23 -0.01429 0.01796 0.000001000.00000 103 D24 -0.00810 0.01157 0.000001000.00000 104 D25 -0.00665 0.04679 0.000001000.00000 105 D26 0.01068 -0.00713 0.000001000.00000 106 D27 0.01217 -0.01016 0.000001000.00000 107 D28 -0.00454 0.00143 0.000001000.00000 108 D29 0.00779 0.00049 0.000001000.00000 109 D30 0.00928 -0.00255 0.000001000.00000 110 D31 -0.00743 0.00905 0.000001000.00000 111 D32 0.03118 -0.01967 0.000001000.00000 112 D33 0.03267 -0.02270 0.000001000.00000 113 D34 0.01596 -0.01110 0.000001000.00000 114 D35 0.16892 -0.13389 0.000001000.00000 115 D36 0.16811 -0.09044 0.000001000.00000 116 D37 0.17191 -0.08804 0.000001000.00000 117 D38 0.01519 -0.00536 0.000001000.00000 118 D39 0.01438 0.03809 0.000001000.00000 119 D40 0.01818 0.04049 0.000001000.00000 120 D41 0.05824 -0.07060 0.000001000.00000 121 D42 0.05743 -0.02715 0.000001000.00000 122 D43 0.06122 -0.02475 0.000001000.00000 123 D44 0.01656 0.01420 0.000001000.00000 124 D45 0.03073 0.01489 0.000001000.00000 125 D46 0.03114 -0.00627 0.000001000.00000 126 D47 0.01781 0.00583 0.000001000.00000 127 D48 0.03198 0.00652 0.000001000.00000 128 D49 0.03239 -0.01464 0.000001000.00000 129 D50 0.01240 0.03243 0.000001000.00000 130 D51 0.02657 0.03311 0.000001000.00000 131 D52 0.02699 0.01195 0.000001000.00000 132 D53 -0.05613 0.02975 0.000001000.00000 133 D54 -0.03781 -0.03218 0.000001000.00000 134 D55 -0.04268 -0.02604 0.000001000.00000 135 D56 -0.03783 0.04517 0.000001000.00000 136 D57 -0.01951 -0.01676 0.000001000.00000 137 D58 -0.02438 -0.01062 0.000001000.00000 138 D59 -0.04351 0.05419 0.000001000.00000 139 D60 -0.02519 -0.00775 0.000001000.00000 140 D61 -0.03005 -0.00160 0.000001000.00000 141 D62 0.03104 -0.08104 0.000001000.00000 142 D63 0.00745 -0.02672 0.000001000.00000 143 D64 0.00946 -0.05152 0.000001000.00000 144 D65 0.04680 -0.00060 0.000001000.00000 145 D66 0.18214 -0.06725 0.000001000.00000 146 D67 0.06561 -0.00857 0.000001000.00000 147 D68 -0.03332 0.00078 0.000001000.00000 148 D69 -0.23569 0.10604 0.000001000.00000 149 D70 -0.05696 0.00559 0.000001000.00000 150 D71 0.12756 -0.12177 0.000001000.00000 151 D72 0.12190 -0.13706 0.000001000.00000 152 D73 -0.07480 -0.01652 0.000001000.00000 153 D74 0.10393 -0.11697 0.000001000.00000 154 D75 -0.02441 0.00327 0.000001000.00000 155 D76 -0.03007 -0.01202 0.000001000.00000 156 D77 -0.22677 0.10853 0.000001000.00000 157 D78 -0.04804 0.00808 0.000001000.00000 158 D79 -0.00984 -0.01342 0.000001000.00000 159 D80 -0.00020 -0.00030 0.000001000.00000 160 D81 -0.17550 0.10121 0.000001000.00000 161 D82 -0.16586 0.11433 0.000001000.00000 162 D83 -0.01210 -0.03098 0.000001000.00000 163 D84 -0.00246 -0.01787 0.000001000.00000 164 D85 0.06714 0.01568 0.000001000.00000 165 D86 0.06927 0.01120 0.000001000.00000 166 D87 0.10161 0.03065 0.000001000.00000 167 D88 0.10374 0.02616 0.000001000.00000 168 D89 0.08111 0.00895 0.000001000.00000 169 D90 0.08324 0.00447 0.000001000.00000 170 D91 0.24910 -0.09420 0.000001000.00000 171 D92 0.25123 -0.09868 0.000001000.00000 172 D93 0.05499 0.02008 0.000001000.00000 173 D94 0.06274 0.03059 0.000001000.00000 174 D95 -0.08538 -0.01541 0.000001000.00000 175 D96 -0.08407 -0.01906 0.000001000.00000 RFO step: Lambda0=1.477253058D-06 Lambda=-2.92229149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942164 RMS(Int)= 0.00071047 Iteration 2 RMS(Cart)= 0.00084903 RMS(Int)= 0.00025136 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00025136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07752 0.00032 0.00000 -0.00013 -0.00013 2.07738 R2 2.63873 0.00063 0.00000 0.00076 0.00069 2.63942 R3 2.62314 0.00953 0.00000 0.01544 0.01525 2.63839 R4 2.07866 0.00012 0.00000 -0.00065 -0.00065 2.07801 R5 2.63372 0.00195 0.00000 0.00104 0.00116 2.63488 R6 2.08453 -0.00008 0.00000 -0.00144 -0.00144 2.08310 R7 2.82529 -0.00168 0.00000 -0.00917 -0.00886 2.81643 R8 4.04221 0.00154 0.00000 0.03558 0.03532 4.07752 R9 2.08327 -0.00034 0.00000 -0.00043 -0.00043 2.08284 R10 2.80112 0.00496 0.00000 0.01552 0.01594 2.81705 R11 4.14335 0.00042 0.00000 -0.02623 -0.02613 4.11722 R12 2.12939 -0.00040 0.00000 -0.00069 -0.00069 2.12870 R13 2.12201 -0.00066 0.00000 0.00106 0.00106 2.12307 R14 2.87955 -0.00272 0.00000 -0.00511 -0.00476 2.87479 R15 2.13306 -0.00175 0.00000 -0.00802 -0.00748 2.12559 R16 2.12599 0.00013 0.00000 0.00084 0.00084 2.12683 R17 5.23087 0.00026 0.00000 0.10861 0.10816 5.33903 R18 2.06534 0.00112 0.00000 -0.00014 -0.00014 2.06520 R19 2.66858 -0.00223 0.00000 -0.00228 -0.00249 2.66609 R20 2.79795 0.00347 0.00000 0.01520 0.01521 2.81317 R21 2.06351 -0.00007 0.00000 0.00089 0.00089 2.06440 R22 2.80991 0.00081 0.00000 0.00216 0.00220 2.81211 R23 2.31068 -0.00800 0.00000 -0.00461 -0.00461 2.30607 R24 2.30790 -0.00161 0.00000 -0.00147 -0.00147 2.30643 R25 2.68636 -0.01059 0.00000 -0.02498 -0.02506 2.66130 R26 2.67217 -0.00374 0.00000 -0.00883 -0.00889 2.66328 A1 2.10037 0.00049 0.00000 0.00235 0.00243 2.10280 A2 2.11293 0.00066 0.00000 -0.00353 -0.00344 2.10950 A3 2.05464 -0.00115 0.00000 0.00346 0.00318 2.05782 A4 2.09593 0.00044 0.00000 0.00420 0.00416 2.10008 A5 2.07588 -0.00123 0.00000 -0.01017 -0.01012 2.06576 A6 2.09963 0.00077 0.00000 0.00559 0.00556 2.10519 A7 2.11927 0.00031 0.00000 -0.01026 -0.01035 2.10892 A8 2.07092 -0.00002 0.00000 0.00845 0.00849 2.07941 A9 1.58586 0.00041 0.00000 0.01965 0.01975 1.60562 A10 2.01223 -0.00023 0.00000 0.00827 0.00825 2.02047 A11 1.69914 0.00044 0.00000 -0.00073 -0.00038 1.69876 A12 1.80899 -0.00097 0.00000 -0.03623 -0.03661 1.77238 A13 2.09567 -0.00109 0.00000 0.00274 0.00266 2.09833 A14 2.09423 0.00168 0.00000 0.00298 0.00282 2.09706 A15 1.61057 0.00167 0.00000 0.00625 0.00622 1.61680 A16 2.03109 -0.00059 0.00000 -0.00933 -0.00914 2.02195 A17 1.72652 -0.00006 0.00000 -0.01206 -0.01184 1.71468 A18 1.70716 -0.00161 0.00000 0.01585 0.01561 1.72277 A19 1.84488 0.00062 0.00000 0.01951 0.01964 1.86452 A20 1.93839 -0.00133 0.00000 -0.01333 -0.01311 1.92528 A21 1.97455 0.00186 0.00000 0.00855 0.00801 1.98255 A22 1.87421 0.00002 0.00000 -0.01166 -0.01168 1.86254 A23 1.91082 -0.00103 0.00000 -0.00821 -0.00823 1.90259 A24 1.91697 -0.00021 0.00000 0.00439 0.00456 1.92153 A25 1.98718 -0.00114 0.00000 -0.00663 -0.00737 1.97982 A26 1.90538 0.00099 0.00000 0.01145 0.01168 1.91706 A27 1.89591 0.00009 0.00000 -0.01284 -0.01278 1.88313 A28 1.91500 0.00001 0.00000 0.00316 0.00360 1.91859 A29 1.91401 0.00030 0.00000 -0.00382 -0.00379 1.91022 A30 1.84053 -0.00019 0.00000 0.00986 0.00966 1.85020 A31 1.40228 0.00009 0.00000 -0.03667 -0.03665 1.36563 A32 1.59713 -0.00044 0.00000 -0.02441 -0.02361 1.57352 A33 1.89724 -0.00007 0.00000 -0.01268 -0.01322 1.88402 A34 1.68756 0.00161 0.00000 0.03401 0.03396 1.72152 A35 2.16641 0.00160 0.00000 0.02556 0.02550 2.19191 A36 2.10668 0.00166 0.00000 -0.00047 -0.00042 2.10625 A37 1.88927 -0.00363 0.00000 -0.02154 -0.02140 1.86787 A38 1.85377 0.00057 0.00000 0.01362 0.01317 1.86694 A39 1.55322 -0.00094 0.00000 0.00326 0.00358 1.55679 A40 1.79061 0.00085 0.00000 -0.02803 -0.02797 1.76265 A41 1.74440 -0.00027 0.00000 -0.01595 -0.01629 1.72811 A42 2.20838 0.00013 0.00000 0.01653 0.01633 2.22471 A43 0.99535 -0.00004 0.00000 -0.00444 -0.00359 0.99176 A44 2.20360 0.00034 0.00000 -0.00332 -0.00306 2.20054 A45 1.85704 -0.00082 0.00000 0.00856 0.00846 1.86551 A46 2.09944 0.00034 0.00000 -0.00102 -0.00119 2.09826 A47 1.88692 -0.00076 0.00000 -0.00255 -0.00276 1.88416 A48 2.34967 0.00194 0.00000 0.00428 0.00431 2.35398 A49 1.88648 0.00380 0.00000 0.01650 0.01643 1.90291 A50 2.04703 -0.00573 0.00000 -0.02078 -0.02074 2.02629 A51 2.35367 0.00006 0.00000 0.00095 0.00091 2.35459 A52 1.90490 0.00142 0.00000 -0.00055 -0.00063 1.90428 A53 2.02442 -0.00146 0.00000 -0.00007 -0.00010 2.02432 D1 0.02867 -0.00025 0.00000 -0.01795 -0.01795 0.01072 D2 -2.94937 -0.00021 0.00000 -0.01578 -0.01568 -2.96505 D3 2.98558 -0.00016 0.00000 -0.00465 -0.00476 2.98081 D4 0.00754 -0.00012 0.00000 -0.00248 -0.00250 0.00505 D5 -0.00132 -0.00005 0.00000 0.02001 0.01999 0.01866 D6 -2.70220 -0.00014 0.00000 0.00115 0.00104 -2.70116 D7 1.72937 0.00075 0.00000 0.03019 0.03041 1.75978 D8 -2.95683 -0.00012 0.00000 0.00594 0.00609 -2.95074 D9 0.62548 -0.00021 0.00000 -0.01292 -0.01286 0.61262 D10 -1.22614 0.00068 0.00000 0.01613 0.01652 -1.20962 D11 2.95772 0.00016 0.00000 -0.00242 -0.00249 2.95523 D12 -0.56873 0.00003 0.00000 -0.01514 -0.01520 -0.58393 D13 1.18311 -0.00060 0.00000 0.00746 0.00717 1.19028 D14 -0.01996 0.00024 0.00000 -0.00011 -0.00007 -0.02004 D15 2.73678 0.00011 0.00000 -0.01283 -0.01279 2.72399 D16 -1.79457 -0.00052 0.00000 0.00977 0.00959 -1.78499 D17 1.41610 0.00018 0.00000 0.05273 0.05298 1.46907 D18 -2.83974 -0.00011 0.00000 0.04329 0.04353 -2.79621 D19 -0.67466 -0.00003 0.00000 0.04520 0.04535 -0.62931 D20 -1.31113 -0.00003 0.00000 0.03961 0.03959 -1.27154 D21 0.71622 -0.00032 0.00000 0.03018 0.03014 0.74636 D22 2.88130 -0.00024 0.00000 0.03209 0.03196 2.91326 D23 3.13781 0.00008 0.00000 0.05744 0.05730 -3.08807 D24 -1.11802 -0.00021 0.00000 0.04800 0.04785 -1.07017 D25 1.04706 -0.00012 0.00000 0.04991 0.04968 1.09673 D26 -1.09755 -0.00122 0.00000 -0.06470 -0.06502 -1.16257 D27 1.11852 0.00031 0.00000 -0.05120 -0.05096 1.06756 D28 3.07107 -0.00299 0.00000 -0.06395 -0.06400 3.00706 D29 1.02915 -0.00080 0.00000 -0.07199 -0.07226 0.95689 D30 -3.03796 0.00073 0.00000 -0.05849 -0.05820 -3.09616 D31 -1.08541 -0.00257 0.00000 -0.07125 -0.07125 -1.15666 D32 3.09449 -0.00117 0.00000 -0.07349 -0.07342 3.02107 D33 -0.97263 0.00036 0.00000 -0.05999 -0.05936 -1.03198 D34 0.97992 -0.00294 0.00000 -0.07274 -0.07240 0.90752 D35 0.46646 0.00095 0.00000 0.04976 0.04972 0.51618 D36 2.61291 0.00091 0.00000 0.05783 0.05799 2.67090 D37 -1.67165 0.00127 0.00000 0.06868 0.06866 -1.60299 D38 -3.04622 0.00069 0.00000 0.03995 0.03993 -3.00629 D39 -0.89977 0.00066 0.00000 0.04803 0.04820 -0.85157 D40 1.09886 0.00101 0.00000 0.05888 0.05887 1.15773 D41 -1.23021 -0.00041 0.00000 0.03229 0.03232 -1.19788 D42 0.91624 -0.00044 0.00000 0.04037 0.04060 0.95684 D43 2.91487 -0.00008 0.00000 0.05121 0.05127 2.96614 D44 -0.96215 -0.00130 0.00000 -0.04722 -0.04770 -1.00984 D45 1.26583 -0.00116 0.00000 -0.04684 -0.04689 1.21894 D46 -2.90794 -0.00095 0.00000 -0.05024 -0.05023 -2.95817 D47 -3.07266 -0.00052 0.00000 -0.04962 -0.05000 -3.12266 D48 -0.84468 -0.00038 0.00000 -0.04924 -0.04919 -0.89387 D49 1.26474 -0.00017 0.00000 -0.05264 -0.05254 1.21220 D50 1.14431 0.00051 0.00000 -0.04102 -0.04147 1.10284 D51 -2.91090 0.00065 0.00000 -0.04063 -0.04066 -2.95156 D52 -0.80148 0.00086 0.00000 -0.04404 -0.04401 -0.84549 D53 0.12947 0.00029 0.00000 -0.05693 -0.05692 0.07255 D54 -2.01171 -0.00021 0.00000 -0.06954 -0.06962 -2.08133 D55 2.25760 -0.00016 0.00000 -0.08102 -0.08114 2.17646 D56 -1.92308 -0.00096 0.00000 -0.08121 -0.08109 -2.00417 D57 2.21892 -0.00146 0.00000 -0.09383 -0.09378 2.12514 D58 0.20505 -0.00141 0.00000 -0.10531 -0.10531 0.09975 D59 2.30622 -0.00026 0.00000 -0.06476 -0.06474 2.24147 D60 0.16503 -0.00076 0.00000 -0.07738 -0.07744 0.08759 D61 -1.84884 -0.00071 0.00000 -0.08886 -0.08896 -1.93780 D62 -0.68348 0.00007 0.00000 -0.00647 -0.00635 -0.68983 D63 1.50544 -0.00068 0.00000 -0.00481 -0.00509 1.50035 D64 -2.71765 -0.00042 0.00000 -0.00226 -0.00232 -2.71997 D65 -1.23582 -0.00073 0.00000 -0.01630 -0.01629 -1.25212 D66 1.40487 -0.00029 0.00000 -0.02465 -0.02518 1.37969 D67 -3.03658 0.00007 0.00000 -0.03635 -0.03661 -3.07319 D68 -0.08030 -0.00082 0.00000 0.04967 0.04971 -0.03059 D69 -1.84283 -0.00019 0.00000 0.03590 0.03577 -1.80706 D70 1.81865 0.00003 0.00000 0.02737 0.02725 1.84590 D71 1.75665 -0.00061 0.00000 0.02104 0.02108 1.77773 D72 2.63674 0.00038 0.00000 0.00694 0.00631 2.64305 D73 -0.00588 0.00002 0.00000 0.00726 0.00714 0.00126 D74 -2.62758 0.00025 0.00000 -0.00126 -0.00138 -2.62897 D75 -1.89462 -0.00106 0.00000 0.02563 0.02585 -1.86877 D76 -1.01453 -0.00008 0.00000 0.01154 0.01108 -1.00345 D77 2.62604 -0.00043 0.00000 0.01186 0.01190 2.63794 D78 0.00433 -0.00021 0.00000 0.00333 0.00338 0.00772 D79 1.16694 0.00040 0.00000 0.01566 0.01638 1.18332 D80 -1.97278 0.00076 0.00000 0.01677 0.01770 -1.95508 D81 -0.50451 -0.00036 0.00000 0.02375 0.02360 -0.48092 D82 2.63896 0.00001 0.00000 0.02487 0.02491 2.66387 D83 3.12606 0.00002 0.00000 0.01001 0.00969 3.13575 D84 -0.01365 0.00039 0.00000 0.01113 0.01100 -0.00265 D85 -1.16914 0.00001 0.00000 -0.03012 -0.03057 -1.19971 D86 1.94986 0.00058 0.00000 -0.01033 -0.01084 1.93902 D87 -1.51799 -0.00050 0.00000 -0.06311 -0.06320 -1.58119 D88 1.60101 0.00007 0.00000 -0.04332 -0.04347 1.55755 D89 -3.11248 -0.00068 0.00000 -0.03685 -0.03665 3.13405 D90 0.00652 -0.00010 0.00000 -0.01706 -0.01692 -0.01040 D91 0.51152 -0.00050 0.00000 -0.04369 -0.04365 0.46787 D92 -2.65266 0.00007 0.00000 -0.02390 -0.02392 -2.67658 D93 0.01761 -0.00044 0.00000 -0.02166 -0.02150 -0.00389 D94 -3.12248 -0.00015 0.00000 -0.02079 -0.02048 3.14023 D95 -0.01510 0.00034 0.00000 0.02416 0.02383 0.00873 D96 3.10867 0.00081 0.00000 0.03978 0.03939 -3.13512 Item Value Threshold Converged? Maximum Force 0.010589 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.149511 0.001800 NO RMS Displacement 0.039481 0.001200 NO Predicted change in Energy=-1.771017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248993 -0.782935 0.228259 2 1 0 -1.972868 -1.231376 -0.466994 3 6 0 -0.794349 0.523165 0.032717 4 1 0 -1.164636 1.119032 -0.814057 5 6 0 -0.607224 -1.560468 1.194114 6 1 0 -0.800466 -2.643238 1.267551 7 6 0 0.274915 0.974870 0.805218 8 1 0 0.772179 1.927765 0.561204 9 6 0 -0.103972 -0.906571 2.435248 10 1 0 -0.973155 -0.850117 3.149564 11 1 0 0.676186 -1.549191 2.925759 12 6 0 0.441495 0.495045 2.206742 13 1 0 1.527229 0.536052 2.497775 14 1 0 -0.089353 1.219011 2.885533 15 6 0 1.192193 -1.681623 0.009533 16 1 0 0.661898 -2.273174 -0.740925 17 6 0 1.681212 -0.370973 -0.173531 18 1 0 1.595438 0.226396 -1.084139 19 8 0 2.112263 -3.442592 1.533079 20 8 0 3.668250 0.668233 0.940142 21 8 0 3.073861 -1.431409 1.410684 22 6 0 2.075111 -2.340254 1.010922 23 6 0 2.871843 -0.226881 0.707431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099305 0.000000 3 C 1.396723 2.171873 0.000000 4 H 2.170488 2.509604 1.099635 0.000000 5 C 1.396174 2.175446 2.392778 3.394582 0.000000 6 H 2.177621 2.525178 3.398671 4.315135 1.102327 7 C 2.396885 3.396848 1.394318 2.171438 2.712443 8 H 3.397629 4.309599 2.169380 2.509311 3.804090 9 C 2.489409 3.467171 2.879744 3.973168 1.490388 10 H 2.935068 3.771509 3.410662 4.429956 2.112414 11 H 3.401466 4.316163 3.850562 4.949168 2.155426 12 C 2.899203 3.994814 2.500897 3.477678 2.519992 13 H 3.820712 4.915723 3.386208 4.307463 3.263559 14 H 3.523302 4.559766 3.019898 3.853985 3.294631 15 C 2.610530 3.232245 2.967824 3.751882 2.157732 16 H 2.609910 2.846466 3.246335 3.853393 2.421362 17 C 2.986176 3.765463 2.640156 3.275552 2.919296 18 H 3.291189 3.903688 2.654529 2.913375 3.637999 19 O 4.480443 5.057475 5.140692 6.087325 3.324589 20 O 5.176093 6.116433 4.556232 5.161126 4.828176 21 O 4.528324 5.388428 4.547770 5.423936 3.689708 22 C 3.753328 4.449716 4.170115 5.078698 2.799383 23 C 4.185700 5.085224 3.802469 4.518802 3.757555 6 7 8 9 10 6 H 0.000000 7 C 3.802749 0.000000 8 H 4.885305 1.102190 0.000000 9 C 2.205591 2.518010 3.509009 0.000000 10 H 2.605202 3.222455 4.178807 1.126460 0.000000 11 H 2.475297 3.320933 4.205895 1.123480 1.805303 12 C 3.503336 1.490721 2.206770 1.521275 2.167858 13 H 4.127893 2.150721 2.501454 2.178506 2.932271 14 H 4.247413 2.126030 2.578192 2.172803 2.265416 15 C 2.545192 2.920868 3.675383 2.857419 3.903835 16 H 2.511858 3.618025 4.399499 3.541502 4.453582 17 C 3.660414 2.178741 2.578832 3.206162 4.279977 18 H 4.416515 2.423564 2.505906 4.069115 5.067622 19 O 3.032072 4.839380 5.619706 3.486690 4.342091 20 O 5.571576 3.409831 3.180761 4.352586 5.359997 21 O 4.061949 3.740437 4.159737 3.379913 4.442966 22 C 2.902861 3.777971 4.485072 2.971962 4.010764 23 C 4.431519 2.863180 3.012054 3.507535 4.597439 11 12 13 14 15 11 H 0.000000 12 C 2.179671 0.000000 13 H 2.292527 1.124811 0.000000 14 H 2.872387 1.125470 1.797255 0.000000 15 C 2.964486 3.182634 3.349878 4.281053 0.000000 16 H 3.737503 4.049735 4.373755 5.090278 1.092855 17 C 3.464660 2.820032 2.825293 3.875670 1.410835 18 H 4.480738 3.497664 3.595921 4.425167 2.235903 19 O 2.754422 4.330158 4.135519 5.329802 2.503744 20 O 4.220437 3.470766 2.650974 4.267022 3.538180 21 O 2.838692 3.357721 2.728506 4.382446 2.359345 22 C 2.499875 3.483907 3.283907 4.568089 1.488663 23 C 3.389747 2.945454 2.365457 3.950115 2.329069 16 17 18 19 20 16 H 0.000000 17 C 2.231436 0.000000 18 H 2.690194 1.092435 0.000000 19 O 2.939761 3.540221 4.536343 0.000000 20 O 4.529461 2.503704 2.930782 4.435262 0.000000 21 O 3.339994 2.360876 3.340388 2.232601 2.232309 22 C 2.251808 2.331556 3.347694 1.220318 3.405010 23 C 3.341992 1.488106 2.245972 3.405797 1.220511 21 22 23 21 O 0.000000 22 C 1.408301 0.000000 23 C 1.409349 2.278867 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293115 -0.702546 -0.669083 2 1 0 -2.885082 -1.269304 -1.401770 3 6 0 -2.304927 0.694105 -0.676873 4 1 0 -2.915307 1.240102 -1.410712 5 6 0 -1.358335 -1.343531 0.146163 6 1 0 -1.182574 -2.428285 0.059310 7 6 0 -1.382379 1.368696 0.121847 8 1 0 -1.243093 2.456405 0.010889 9 6 0 -0.997366 -0.731617 1.456323 10 1 0 -1.777585 -1.064236 2.197629 11 1 0 -0.014076 -1.136952 1.818334 12 6 0 -0.957282 0.788861 1.427731 13 1 0 0.075762 1.150082 1.687616 14 1 0 -1.638520 1.196738 2.225375 15 6 0 0.281843 -0.698299 -1.098547 16 1 0 -0.085611 -1.326705 -1.913664 17 6 0 0.301943 0.712387 -1.094389 18 1 0 -0.045937 1.363161 -1.899923 19 8 0 1.843179 -2.238962 0.108649 20 8 0 1.925630 2.195530 0.102468 21 8 0 2.085723 -0.025090 0.265020 22 6 0 1.408050 -1.152692 -0.237557 23 6 0 1.447529 1.125832 -0.239313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193360 0.8797943 0.6753368 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 470.4661282027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011530 -0.002966 0.001485 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) = -0.501215796842E-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 0.000530797 0.000508499 0.000281473 2 1 -0.000079505 0.000022982 0.000086313 3 6 -0.000828393 0.000032379 0.000287477 4 1 -0.000009848 -0.000024358 0.000001451 5 6 -0.000325418 0.000582489 -0.000779694 6 1 -0.000378459 0.000117947 -0.000257234 7 6 0.000370873 -0.001060249 0.000643998 8 1 0.000435783 -0.000283750 -0.000007073 9 6 -0.000215864 -0.000192203 -0.000312173 10 1 0.000396889 -0.000358737 0.000539379 11 1 0.000314728 -0.000041837 -0.000446642 12 6 0.001021605 0.000366986 -0.001150656 13 1 -0.000363505 0.000336703 0.000722142 14 1 -0.000667194 -0.000123660 -0.000389461 15 6 -0.000049040 -0.000334773 0.000859445 16 1 0.000278137 -0.000474687 0.000192043 17 6 0.000055673 0.000459636 -0.000135673 18 1 -0.000144519 -0.000099661 -0.000063922 19 8 -0.000084508 -0.000672805 0.000044369 20 8 0.000318160 0.000213027 -0.000311576 21 8 0.000339182 0.000068586 0.000636800 22 6 -0.000489893 0.000174434 -0.000344379 23 6 -0.000425682 0.000783050 -0.000096408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150656 RMS 0.000441530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814339 RMS 0.000211928 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10787 0.00146 0.00240 0.00806 0.00891 Eigenvalues --- 0.01087 0.01176 0.01491 0.01703 0.01853 Eigenvalues --- 0.02191 0.02440 0.02536 0.02894 0.03102 Eigenvalues --- 0.03422 0.03556 0.03731 0.04032 0.04358 Eigenvalues --- 0.04440 0.04752 0.05015 0.05342 0.05433 Eigenvalues --- 0.06599 0.06881 0.07597 0.08463 0.09126 Eigenvalues --- 0.09952 0.10205 0.10798 0.10999 0.11655 Eigenvalues --- 0.13186 0.14503 0.15123 0.15414 0.22485 Eigenvalues --- 0.24086 0.27611 0.29118 0.29812 0.32974 Eigenvalues --- 0.34135 0.35368 0.36168 0.37857 0.39110 Eigenvalues --- 0.39865 0.40107 0.40152 0.40729 0.41256 Eigenvalues --- 0.42374 0.42686 0.44456 0.45324 0.53275 Eigenvalues --- 0.61453 0.95074 0.967371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51676 0.50804 -0.17286 0.16976 -0.15581 D9 R19 D72 D35 D71 1 -0.14621 -0.14259 -0.13723 -0.13425 -0.12513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00410 -0.00038 -0.00043 -0.10787 2 R2 -0.04911 0.16976 0.00095 0.00146 3 R3 0.06873 -0.15581 -0.00119 0.00240 4 R4 -0.00415 0.00066 -0.00003 0.00806 5 R5 0.04984 -0.17286 0.00017 0.00891 6 R6 -0.00453 -0.00364 -0.00007 0.01087 7 R7 0.00288 -0.02455 -0.00002 0.01176 8 R8 -0.21297 0.51676 -0.00005 0.01491 9 R9 -0.00451 0.00154 -0.00009 0.01703 10 R10 0.02311 -0.04235 0.00005 0.01853 11 R11 -0.23104 0.50804 0.00003 0.02191 12 R12 -0.00790 0.00490 0.00009 0.02440 13 R13 -0.00749 0.00056 0.00008 0.02536 14 R14 0.01037 0.02010 -0.00001 0.02894 15 R15 0.00488 0.01117 -0.00014 0.03102 16 R16 -0.00776 0.00255 -0.00017 0.03422 17 R17 0.13462 0.01672 0.00010 0.03556 18 R18 -0.00320 -0.01721 0.00002 0.03731 19 R19 0.05083 -0.14259 0.00003 0.04032 20 R20 0.00689 0.02718 0.00015 0.04358 21 R21 -0.00314 -0.02093 -0.00013 0.04440 22 R22 0.00494 0.02410 0.00009 0.04752 23 R23 0.00533 -0.00185 0.00008 0.05015 24 R24 0.00530 0.00013 0.00024 0.05342 25 R25 0.00230 0.00494 -0.00025 0.05433 26 R26 0.00811 -0.00289 -0.00006 0.06599 27 A1 0.00724 -0.04309 -0.00006 0.06881 28 A2 0.00548 0.02556 -0.00015 0.07597 29 A3 -0.01029 0.02184 0.00005 0.08463 30 A4 0.01495 -0.03983 -0.00030 0.09126 31 A5 -0.02815 0.01178 0.00001 0.09952 32 A6 0.01515 0.02970 0.00030 0.10205 33 A7 -0.01467 0.01358 0.00025 0.10798 34 A8 -0.04671 0.02997 0.00015 0.10999 35 A9 0.06346 -0.01906 0.00024 0.11655 36 A10 -0.00140 0.01164 0.00038 0.13186 37 A11 0.02387 -0.02826 -0.00063 0.14503 38 A12 0.06578 -0.08885 -0.00036 0.15123 39 A13 -0.01338 0.00961 0.00000 0.15414 40 A14 -0.02675 0.03388 -0.00065 0.22485 41 A15 0.05798 -0.00468 -0.00052 0.24086 42 A16 -0.01387 0.00209 0.00067 0.27611 43 A17 0.00463 -0.00769 0.00022 0.29118 44 A18 0.07734 -0.10669 -0.00085 0.29812 45 A19 -0.01105 -0.00543 0.00015 0.32974 46 A20 0.01925 0.00131 -0.00049 0.34135 47 A21 -0.01616 0.01271 -0.00015 0.35368 48 A22 0.00277 -0.00319 -0.00062 0.36168 49 A23 0.00650 -0.02575 -0.00043 0.37857 50 A24 -0.00060 0.01801 -0.00036 0.39110 51 A25 -0.02216 0.02493 -0.00007 0.39865 52 A26 -0.01241 0.03091 -0.00014 0.40107 53 A27 0.02578 -0.04172 0.00005 0.40152 54 A28 0.01837 0.00217 -0.00013 0.40729 55 A29 -0.00477 -0.02479 -0.00008 0.41256 56 A30 -0.00352 0.00612 -0.00003 0.42374 57 A31 -0.06743 0.07613 -0.00023 0.42686 58 A32 0.14328 -0.09542 0.00037 0.44456 59 A33 0.00406 -0.01917 -0.00034 0.45324 60 A34 -0.00642 -0.00257 -0.00042 0.53275 61 A35 -0.05746 0.03967 0.00012 0.61453 62 A36 -0.00701 0.00678 0.00072 0.95074 63 A37 -0.01319 0.01677 0.00029 0.96737 64 A38 -0.00497 0.00060 0.000001000.00000 65 A39 0.17094 -0.09280 0.000001000.00000 66 A40 -0.01656 -0.00089 0.000001000.00000 67 A41 0.02107 0.02402 0.000001000.00000 68 A42 0.11092 -0.10441 0.000001000.00000 69 A43 -0.02138 0.01217 0.000001000.00000 70 A44 -0.04366 0.03237 0.000001000.00000 71 A45 -0.00531 0.01811 0.000001000.00000 72 A46 -0.03686 0.00065 0.000001000.00000 73 A47 -0.00289 -0.02259 0.000001000.00000 74 A48 -0.01868 0.00173 0.000001000.00000 75 A49 0.01379 -0.00743 0.000001000.00000 76 A50 0.00486 0.00567 0.000001000.00000 77 A51 -0.01649 -0.00264 0.000001000.00000 78 A52 0.00853 -0.00479 0.000001000.00000 79 A53 0.00796 0.00742 0.000001000.00000 80 D1 -0.07908 0.01636 0.000001000.00000 81 D2 -0.09363 0.00226 0.000001000.00000 82 D3 -0.06283 0.04713 0.000001000.00000 83 D4 -0.07739 0.03304 0.000001000.00000 84 D5 0.03238 0.02927 0.000001000.00000 85 D6 0.20212 -0.12238 0.000001000.00000 86 D7 0.09716 -0.01364 0.000001000.00000 87 D8 0.01589 0.00544 0.000001000.00000 88 D9 0.18564 -0.14621 0.000001000.00000 89 D10 0.08068 -0.03748 0.000001000.00000 90 D11 0.05718 -0.02092 0.000001000.00000 91 D12 -0.10187 0.11117 0.000001000.00000 92 D13 0.01898 -0.01066 0.000001000.00000 93 D14 0.04261 -0.02820 0.000001000.00000 94 D15 -0.11644 0.10389 0.000001000.00000 95 D16 0.00441 -0.01794 0.000001000.00000 96 D17 -0.11764 0.08236 0.000001000.00000 97 D18 -0.11063 0.07624 0.000001000.00000 98 D19 -0.10845 0.11049 0.000001000.00000 99 D20 0.04617 -0.06198 0.000001000.00000 100 D21 0.05318 -0.06810 0.000001000.00000 101 D22 0.05536 -0.03385 0.000001000.00000 102 D23 -0.01713 0.01566 0.000001000.00000 103 D24 -0.01012 0.00955 0.000001000.00000 104 D25 -0.00794 0.04380 0.000001000.00000 105 D26 0.01698 -0.00778 0.000001000.00000 106 D27 0.01488 -0.00906 0.000001000.00000 107 D28 -0.00093 0.00266 0.000001000.00000 108 D29 0.01587 -0.00065 0.000001000.00000 109 D30 0.01377 -0.00193 0.000001000.00000 110 D31 -0.00205 0.00979 0.000001000.00000 111 D32 0.03842 -0.01965 0.000001000.00000 112 D33 0.03632 -0.02093 0.000001000.00000 113 D34 0.02050 -0.00921 0.000001000.00000 114 D35 0.16563 -0.13425 0.000001000.00000 115 D36 0.16427 -0.09008 0.000001000.00000 116 D37 0.16774 -0.08950 0.000001000.00000 117 D38 0.01353 -0.00646 0.000001000.00000 118 D39 0.01217 0.03771 0.000001000.00000 119 D40 0.01565 0.03829 0.000001000.00000 120 D41 0.05644 -0.07183 0.000001000.00000 121 D42 0.05508 -0.02765 0.000001000.00000 122 D43 0.05856 -0.02708 0.000001000.00000 123 D44 0.02001 0.01404 0.000001000.00000 124 D45 0.03636 0.01396 0.000001000.00000 125 D46 0.03418 -0.00565 0.000001000.00000 126 D47 0.02160 0.00625 0.000001000.00000 127 D48 0.03795 0.00617 0.000001000.00000 128 D49 0.03577 -0.01344 0.000001000.00000 129 D50 0.01593 0.03214 0.000001000.00000 130 D51 0.03228 0.03206 0.000001000.00000 131 D52 0.03010 0.01245 0.000001000.00000 132 D53 -0.05145 0.02864 0.000001000.00000 133 D54 -0.03321 -0.03133 0.000001000.00000 134 D55 -0.03668 -0.02568 0.000001000.00000 135 D56 -0.03171 0.04518 0.000001000.00000 136 D57 -0.01346 -0.01479 0.000001000.00000 137 D58 -0.01694 -0.00914 0.000001000.00000 138 D59 -0.03850 0.05378 0.000001000.00000 139 D60 -0.02026 -0.00619 0.000001000.00000 140 D61 -0.02373 -0.00054 0.000001000.00000 141 D62 0.03327 -0.08355 0.000001000.00000 142 D63 0.00919 -0.02855 0.000001000.00000 143 D64 0.01110 -0.05331 0.000001000.00000 144 D65 0.04894 -0.00258 0.000001000.00000 145 D66 0.18388 -0.06673 0.000001000.00000 146 D67 0.06857 -0.00894 0.000001000.00000 147 D68 -0.03602 -0.00272 0.000001000.00000 148 D69 -0.23763 0.10441 0.000001000.00000 149 D70 -0.05891 0.00407 0.000001000.00000 150 D71 0.12873 -0.12513 0.000001000.00000 151 D72 0.12271 -0.13723 0.000001000.00000 152 D73 -0.07288 -0.01800 0.000001000.00000 153 D74 0.10583 -0.11835 0.000001000.00000 154 D75 -0.02489 0.00093 0.000001000.00000 155 D76 -0.03091 -0.01117 0.000001000.00000 156 D77 -0.22650 0.10805 0.000001000.00000 157 D78 -0.04779 0.00771 0.000001000.00000 158 D79 -0.01130 -0.01360 0.000001000.00000 159 D80 -0.00135 -0.00090 0.000001000.00000 160 D81 -0.17516 0.09926 0.000001000.00000 161 D82 -0.16522 0.11196 0.000001000.00000 162 D83 -0.01319 -0.03058 0.000001000.00000 163 D84 -0.00324 -0.01788 0.000001000.00000 164 D85 0.06907 0.01639 0.000001000.00000 165 D86 0.07010 0.01103 0.000001000.00000 166 D87 0.10589 0.03160 0.000001000.00000 167 D88 0.10692 0.02623 0.000001000.00000 168 D89 0.08296 0.01012 0.000001000.00000 169 D90 0.08399 0.00475 0.000001000.00000 170 D91 0.25223 -0.09389 0.000001000.00000 171 D92 0.25327 -0.09925 0.000001000.00000 172 D93 0.05603 0.02082 0.000001000.00000 173 D94 0.06393 0.03085 0.000001000.00000 174 D95 -0.08595 -0.01626 0.000001000.00000 175 D96 -0.08518 -0.02051 0.000001000.00000 RFO step: Lambda0=1.676531922D-06 Lambda=-8.52664373D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03901290 RMS(Int)= 0.00088227 Iteration 2 RMS(Cart)= 0.00099336 RMS(Int)= 0.00034033 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00034033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07738 -0.00001 0.00000 0.00061 0.00061 2.07800 R2 2.63942 -0.00057 0.00000 -0.00164 -0.00190 2.63753 R3 2.63839 -0.00043 0.00000 -0.01037 -0.01061 2.62778 R4 2.07801 -0.00001 0.00000 -0.00025 -0.00025 2.07776 R5 2.63488 0.00020 0.00000 -0.00215 -0.00216 2.63272 R6 2.08310 -0.00007 0.00000 -0.00001 -0.00001 2.08309 R7 2.81643 -0.00012 0.00000 -0.00015 0.00015 2.81657 R8 4.07752 -0.00021 0.00000 0.02815 0.02788 4.10541 R9 2.08284 -0.00005 0.00000 0.00040 0.00040 2.08323 R10 2.81705 -0.00080 0.00000 -0.01370 -0.01327 2.80379 R11 4.11722 -0.00025 0.00000 -0.01147 -0.01106 4.10617 R12 2.12870 0.00002 0.00000 -0.00061 -0.00061 2.12809 R13 2.12307 0.00005 0.00000 0.00135 0.00135 2.12442 R14 2.87479 0.00014 0.00000 0.00424 0.00458 2.87938 R15 2.12559 -0.00019 0.00000 -0.00233 -0.00178 2.12380 R16 2.12683 0.00000 0.00000 0.00239 0.00239 2.12922 R17 5.33903 -0.00033 0.00000 0.14844 0.14785 5.48688 R18 2.06520 -0.00001 0.00000 -0.00011 -0.00011 2.06509 R19 2.66609 0.00033 0.00000 -0.00216 -0.00212 2.66398 R20 2.81317 -0.00020 0.00000 -0.00379 -0.00379 2.80937 R21 2.06440 0.00001 0.00000 0.00013 0.00013 2.06454 R22 2.81211 -0.00013 0.00000 -0.00024 -0.00018 2.81194 R23 2.30607 0.00062 0.00000 0.00251 0.00251 2.30857 R24 2.30643 0.00030 0.00000 0.00071 0.00071 2.30714 R25 2.66130 0.00081 0.00000 0.01307 0.01297 2.67427 R26 2.66328 0.00070 0.00000 0.00603 0.00596 2.66924 A1 2.10280 -0.00001 0.00000 -0.00282 -0.00263 2.10017 A2 2.10950 -0.00003 0.00000 -0.00242 -0.00226 2.10724 A3 2.05782 0.00004 0.00000 0.00557 0.00521 2.06303 A4 2.10008 -0.00005 0.00000 0.00070 0.00076 2.10084 A5 2.06576 0.00001 0.00000 -0.00491 -0.00504 2.06072 A6 2.10519 0.00003 0.00000 0.00334 0.00341 2.10860 A7 2.10892 -0.00005 0.00000 -0.00756 -0.00784 2.10108 A8 2.07941 -0.00008 0.00000 0.01249 0.01257 2.09198 A9 1.60562 0.00049 0.00000 0.02427 0.02458 1.63019 A10 2.02047 0.00009 0.00000 0.00112 0.00127 2.02175 A11 1.69876 -0.00007 0.00000 0.00504 0.00538 1.70413 A12 1.77238 -0.00036 0.00000 -0.04557 -0.04629 1.72609 A13 2.09833 0.00000 0.00000 0.00528 0.00510 2.10343 A14 2.09706 0.00004 0.00000 -0.00867 -0.00881 2.08825 A15 1.61680 0.00029 0.00000 0.00204 0.00218 1.61897 A16 2.02195 -0.00008 0.00000 0.00209 0.00242 2.02437 A17 1.71468 -0.00015 0.00000 -0.02103 -0.02063 1.69404 A18 1.72277 -0.00002 0.00000 0.02228 0.02179 1.74457 A19 1.86452 -0.00002 0.00000 0.01027 0.01057 1.87509 A20 1.92528 0.00002 0.00000 -0.00039 0.00010 1.92538 A21 1.98255 0.00006 0.00000 -0.00337 -0.00468 1.97787 A22 1.86254 -0.00006 0.00000 -0.00988 -0.01007 1.85247 A23 1.90259 0.00002 0.00000 0.00369 0.00426 1.90686 A24 1.92153 -0.00003 0.00000 -0.00043 -0.00024 1.92129 A25 1.97982 -0.00018 0.00000 0.00471 0.00329 1.98311 A26 1.91706 0.00028 0.00000 0.01081 0.01092 1.92798 A27 1.88313 -0.00007 0.00000 -0.01380 -0.01334 1.86978 A28 1.91859 0.00011 0.00000 0.00299 0.00371 1.92230 A29 1.91022 -0.00002 0.00000 -0.01096 -0.01062 1.89960 A30 1.85020 -0.00011 0.00000 0.00591 0.00553 1.85573 A31 1.36563 -0.00021 0.00000 -0.05127 -0.05136 1.31426 A32 1.57352 -0.00001 0.00000 -0.01854 -0.01776 1.55576 A33 1.88402 -0.00010 0.00000 -0.00996 -0.01092 1.87310 A34 1.72152 0.00011 0.00000 0.02828 0.02839 1.74991 A35 2.19191 0.00000 0.00000 0.01102 0.01112 2.20303 A36 2.10625 -0.00015 0.00000 -0.01237 -0.01245 2.09380 A37 1.86787 0.00015 0.00000 0.00262 0.00267 1.87054 A38 1.86694 -0.00008 0.00000 0.00901 0.00830 1.87524 A39 1.55679 0.00020 0.00000 0.01301 0.01349 1.57029 A40 1.76265 -0.00021 0.00000 -0.03333 -0.03318 1.72947 A41 1.72811 0.00002 0.00000 -0.01460 -0.01502 1.71309 A42 2.22471 0.00012 0.00000 0.01377 0.01359 2.23830 A43 0.99176 -0.00015 0.00000 -0.00011 0.00050 0.99226 A44 2.20054 -0.00012 0.00000 -0.00493 -0.00466 2.19588 A45 1.86551 0.00019 0.00000 0.00380 0.00364 1.86915 A46 2.09826 -0.00004 0.00000 0.00513 0.00504 2.10330 A47 1.88416 -0.00006 0.00000 -0.00099 -0.00104 1.88312 A48 2.35398 -0.00020 0.00000 -0.00462 -0.00466 2.34932 A49 1.90291 -0.00013 0.00000 -0.00253 -0.00254 1.90037 A50 2.02629 0.00033 0.00000 0.00719 0.00715 2.03344 A51 2.35459 -0.00013 0.00000 -0.00247 -0.00254 2.35205 A52 1.90428 -0.00015 0.00000 -0.00295 -0.00284 1.90143 A53 2.02432 0.00028 0.00000 0.00544 0.00537 2.02969 D1 0.01072 -0.00009 0.00000 -0.00922 -0.00924 0.00148 D2 -2.96505 0.00000 0.00000 -0.00368 -0.00374 -2.96879 D3 2.98081 -0.00008 0.00000 -0.00730 -0.00736 2.97345 D4 0.00505 0.00000 0.00000 -0.00177 -0.00186 0.00318 D5 0.01866 -0.00005 0.00000 -0.00132 -0.00139 0.01727 D6 -2.70116 0.00002 0.00000 -0.01799 -0.01831 -2.71947 D7 1.75978 0.00016 0.00000 0.01839 0.01868 1.77846 D8 -2.95074 -0.00006 0.00000 -0.00321 -0.00324 -2.95398 D9 0.61262 0.00001 0.00000 -0.01988 -0.02016 0.59245 D10 -1.20962 0.00015 0.00000 0.01651 0.01683 -1.19279 D11 2.95523 -0.00010 0.00000 -0.01795 -0.01784 2.93738 D12 -0.58393 -0.00025 0.00000 -0.02128 -0.02102 -0.60495 D13 1.19028 -0.00009 0.00000 0.00454 0.00417 1.19445 D14 -0.02004 -0.00001 0.00000 -0.01214 -0.01205 -0.03209 D15 2.72399 -0.00016 0.00000 -0.01546 -0.01523 2.70876 D16 -1.78499 0.00000 0.00000 0.01035 0.00996 -1.77503 D17 1.46907 0.00006 0.00000 0.07794 0.07803 1.54710 D18 -2.79621 -0.00001 0.00000 0.07175 0.07203 -2.72418 D19 -0.62931 0.00001 0.00000 0.06838 0.06832 -0.56099 D20 -1.27154 0.00015 0.00000 0.06433 0.06417 -1.20737 D21 0.74636 0.00008 0.00000 0.05814 0.05817 0.80453 D22 2.91326 0.00011 0.00000 0.05476 0.05447 2.96773 D23 -3.08807 0.00040 0.00000 0.08313 0.08263 -3.00544 D24 -1.07017 0.00033 0.00000 0.07694 0.07663 -0.99353 D25 1.09673 0.00035 0.00000 0.07356 0.07293 1.16966 D26 -1.16257 -0.00028 0.00000 -0.05967 -0.05997 -1.22254 D27 1.06756 -0.00031 0.00000 -0.05793 -0.05769 1.00987 D28 3.00706 -0.00014 0.00000 -0.04647 -0.04653 2.96054 D29 0.95689 -0.00025 0.00000 -0.06257 -0.06274 0.89416 D30 -3.09616 -0.00029 0.00000 -0.06083 -0.06045 3.12657 D31 -1.15666 -0.00011 0.00000 -0.04937 -0.04929 -1.20595 D32 3.02107 -0.00027 0.00000 -0.07154 -0.07127 2.94981 D33 -1.03198 -0.00030 0.00000 -0.06979 -0.06898 -1.10096 D34 0.90752 -0.00013 0.00000 -0.05833 -0.05782 0.84970 D35 0.51618 0.00021 0.00000 0.06803 0.06808 0.58426 D36 2.67090 0.00043 0.00000 0.08352 0.08380 2.75470 D37 -1.60299 0.00041 0.00000 0.08861 0.08866 -1.51433 D38 -3.00629 0.00008 0.00000 0.06569 0.06579 -2.94050 D39 -0.85157 0.00030 0.00000 0.08117 0.08150 -0.77007 D40 1.15773 0.00027 0.00000 0.08627 0.08636 1.24409 D41 -1.19788 -0.00013 0.00000 0.05412 0.05453 -1.14335 D42 0.95684 0.00009 0.00000 0.06960 0.07024 1.02708 D43 2.96614 0.00007 0.00000 0.07470 0.07511 3.04125 D44 -1.00984 0.00000 0.00000 -0.04697 -0.04743 -1.05727 D45 1.21894 -0.00008 0.00000 -0.04539 -0.04530 1.17365 D46 -2.95817 -0.00010 0.00000 -0.04061 -0.04065 -2.99882 D47 -3.12266 -0.00003 0.00000 -0.04979 -0.05022 3.11031 D48 -0.89387 -0.00011 0.00000 -0.04821 -0.04809 -0.94196 D49 1.21220 -0.00013 0.00000 -0.04343 -0.04344 1.16876 D50 1.10284 0.00009 0.00000 -0.05216 -0.05264 1.05019 D51 -2.95156 0.00002 0.00000 -0.05059 -0.05051 -3.00207 D52 -0.84549 0.00000 0.00000 -0.04580 -0.04586 -0.89136 D53 0.07255 -0.00015 0.00000 -0.08630 -0.08638 -0.01383 D54 -2.08133 -0.00046 0.00000 -0.10608 -0.10600 -2.18733 D55 2.17646 -0.00038 0.00000 -0.10859 -0.10865 2.06781 D56 -2.00417 -0.00017 0.00000 -0.09967 -0.09971 -2.10387 D57 2.12514 -0.00049 0.00000 -0.11945 -0.11932 2.00581 D58 0.09975 -0.00040 0.00000 -0.12197 -0.12197 -0.02222 D59 2.24147 -0.00011 0.00000 -0.08964 -0.08988 2.15159 D60 0.08759 -0.00042 0.00000 -0.10942 -0.10950 -0.02191 D61 -1.93780 -0.00033 0.00000 -0.11194 -0.11215 -2.04995 D62 -0.68983 -0.00009 0.00000 -0.02123 -0.02057 -0.71040 D63 1.50035 -0.00005 0.00000 -0.00553 -0.00587 1.49448 D64 -2.71997 -0.00009 0.00000 -0.01362 -0.01339 -2.73336 D65 -1.25212 0.00002 0.00000 -0.00031 -0.00061 -1.25273 D66 1.37969 0.00001 0.00000 -0.01443 -0.01526 1.36444 D67 -3.07319 -0.00020 0.00000 -0.01411 -0.01451 -3.08770 D68 -0.03059 0.00029 0.00000 0.05799 0.05792 0.02733 D69 -1.80706 0.00015 0.00000 0.03580 0.03554 -1.77152 D70 1.84590 0.00009 0.00000 0.02583 0.02552 1.87143 D71 1.77773 0.00019 0.00000 0.03080 0.03087 1.80860 D72 2.64305 0.00015 0.00000 0.00254 0.00200 2.64505 D73 0.00126 0.00006 0.00000 0.00861 0.00849 0.00975 D74 -2.62897 0.00000 0.00000 -0.00136 -0.00152 -2.63049 D75 -1.86877 0.00015 0.00000 0.02908 0.02929 -1.83949 D76 -1.00345 0.00011 0.00000 0.00082 0.00041 -1.00304 D77 2.63794 0.00002 0.00000 0.00688 0.00691 2.64485 D78 0.00772 -0.00004 0.00000 -0.00309 -0.00311 0.00461 D79 1.18332 0.00008 0.00000 0.02315 0.02368 1.20700 D80 -1.95508 0.00010 0.00000 0.00791 0.00854 -1.94654 D81 -0.48092 0.00006 0.00000 0.03037 0.03027 -0.45065 D82 2.66387 0.00007 0.00000 0.01513 0.01513 2.67900 D83 3.13575 0.00005 0.00000 0.02415 0.02390 -3.12354 D84 -0.00265 0.00007 0.00000 0.00890 0.00876 0.00611 D85 -1.19971 -0.00017 0.00000 -0.01596 -0.01643 -1.21614 D86 1.93902 -0.00010 0.00000 -0.00596 -0.00654 1.93248 D87 -1.58119 -0.00020 0.00000 -0.03416 -0.03418 -1.61536 D88 1.55755 -0.00013 0.00000 -0.02416 -0.02429 1.53326 D89 3.13405 -0.00006 0.00000 -0.01363 -0.01339 3.12066 D90 -0.01040 0.00001 0.00000 -0.00363 -0.00350 -0.01390 D91 0.46787 -0.00008 0.00000 -0.01939 -0.01938 0.44849 D92 -2.67658 -0.00001 0.00000 -0.00939 -0.00949 -2.68607 D93 -0.00389 -0.00006 0.00000 -0.01116 -0.01093 -0.01481 D94 3.14023 -0.00005 0.00000 -0.02317 -0.02295 3.11728 D95 0.00873 0.00003 0.00000 0.00920 0.00896 0.01769 D96 -3.13512 0.00008 0.00000 0.01706 0.01678 -3.11834 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.148605 0.001800 NO RMS Displacement 0.039164 0.001200 NO Predicted change in Energy=-5.563686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262364 -0.747090 0.225537 2 1 0 -2.000579 -1.172317 -0.469734 3 6 0 -0.780913 0.549217 0.036270 4 1 0 -1.136591 1.156483 -0.808492 5 6 0 -0.640026 -1.546749 1.177848 6 1 0 -0.868087 -2.623613 1.236749 7 6 0 0.299372 0.966880 0.810528 8 1 0 0.833986 1.900096 0.568489 9 6 0 -0.087911 -0.930924 2.417774 10 1 0 -0.913618 -0.915523 3.183384 11 1 0 0.724279 -1.578864 2.847121 12 6 0 0.429647 0.486799 2.208354 13 1 0 1.496746 0.563960 2.552487 14 1 0 -0.164207 1.190546 2.857670 15 6 0 1.199434 -1.703309 0.032604 16 1 0 0.674431 -2.328270 -0.694034 17 6 0 1.672282 -0.392915 -0.183215 18 1 0 1.569259 0.179721 -1.107901 19 8 0 2.146113 -3.429542 1.574428 20 8 0 3.650415 0.703377 0.888413 21 8 0 3.076509 -1.391906 1.430541 22 6 0 2.089397 -2.329912 1.045265 23 6 0 2.861483 -0.207376 0.691746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099628 0.000000 3 C 1.395718 2.169633 0.000000 4 H 2.169937 2.506899 1.099501 0.000000 5 C 1.390559 2.169293 2.390842 3.391104 0.000000 6 H 2.167797 2.510156 3.393465 4.306302 1.102324 7 C 2.391428 3.391903 1.393173 2.172364 2.708454 8 H 3.394096 4.307248 2.171641 2.516388 3.797995 9 C 2.493800 3.471926 2.888361 3.983188 1.490466 10 H 2.983095 3.820039 3.473816 4.503110 2.120254 11 H 3.392831 4.311804 3.833433 4.930362 2.156115 12 C 2.883912 3.978797 2.487428 3.464526 2.518227 13 H 3.840083 4.937586 3.394008 4.310653 3.303108 14 H 3.447971 4.475153 2.958365 3.793078 3.246689 15 C 2.648023 3.282435 2.999276 3.787198 2.172488 16 H 2.664003 2.922707 3.306251 3.928919 2.417128 17 C 2.984069 3.765564 2.637035 3.268237 2.920718 18 H 3.264218 3.870272 2.639879 2.892288 3.617497 19 O 4.542331 5.144776 5.173387 6.122588 3.385964 20 O 5.165139 6.107089 4.515150 5.099041 4.853321 21 O 4.549027 5.425504 4.537803 5.409045 3.728333 22 C 3.796259 4.512556 4.188811 5.098860 2.842652 23 C 4.185064 5.091149 3.777450 4.482792 3.780315 6 7 8 9 10 6 H 0.000000 7 C 3.799509 0.000000 8 H 4.879300 1.102400 0.000000 9 C 2.206512 2.516920 3.504913 0.000000 10 H 2.590180 3.262703 4.221315 1.126139 0.000000 11 H 2.494079 3.287714 4.160211 1.124196 1.798833 12 C 3.507535 1.483700 2.202283 1.523700 2.172914 13 H 4.181414 2.151853 2.482087 2.182650 2.897715 14 H 4.203646 2.110858 2.596189 2.167939 2.259033 15 C 2.563507 2.923215 3.661318 2.818310 3.874662 16 H 2.488877 3.641756 4.415710 3.495295 4.421778 17 C 3.666850 2.172890 2.554545 3.186358 4.277147 18 H 4.392803 2.431584 2.512091 4.050941 5.077338 19 O 3.138304 4.829340 5.580200 3.456181 4.274457 20 O 5.622016 3.362290 3.076810 4.357174 5.358930 21 O 4.136968 3.696049 4.075453 3.346743 4.384121 22 C 2.978194 3.758741 4.438056 2.929440 3.948436 23 C 4.477156 2.820887 2.927008 3.493081 4.578332 11 12 13 14 15 11 H 0.000000 12 C 2.182154 0.000000 13 H 2.296782 1.123869 0.000000 14 H 2.908461 1.126736 1.801253 0.000000 15 C 2.857055 3.181672 3.402751 4.267893 0.000000 16 H 3.619926 4.050727 4.425052 5.069514 1.092797 17 C 3.389413 2.835074 2.903530 3.889347 1.409715 18 H 4.410080 3.520022 3.681214 4.444370 2.232336 19 O 2.658264 4.322713 4.162491 5.322546 2.500660 20 O 4.196121 3.487477 2.725229 4.320492 3.540037 21 O 2.752206 3.337725 2.753148 4.382693 2.361062 22 C 2.382080 3.470073 3.316240 4.556003 1.486657 23 C 3.330805 2.948865 2.433069 3.974948 2.331243 16 17 18 19 20 16 H 0.000000 17 C 2.236569 0.000000 18 H 2.694813 1.092506 0.000000 19 O 2.919686 3.540470 4.533699 0.000000 20 O 4.533376 2.502649 2.930989 4.451355 0.000000 21 O 3.340745 2.360941 3.344473 2.244617 2.239080 22 C 2.242162 2.331332 3.347376 1.221644 3.415000 23 C 3.346905 1.488012 2.249093 3.416612 1.220886 21 22 23 21 O 0.000000 22 C 1.415162 0.000000 23 C 1.412503 2.286100 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318952 -0.667790 -0.672097 2 1 0 -2.934934 -1.202077 -1.409853 3 6 0 -2.302878 0.727583 -0.645507 4 1 0 -2.906831 1.304185 -1.360821 5 6 0 -1.392187 -1.350659 0.107937 6 1 0 -1.251966 -2.437007 -0.015775 7 6 0 -1.355555 1.357066 0.159019 8 1 0 -1.175852 2.440967 0.068741 9 6 0 -0.967319 -0.786140 1.420299 10 1 0 -1.685213 -1.167161 2.199811 11 1 0 0.044658 -1.183198 1.706769 12 6 0 -0.958410 0.737296 1.447245 13 1 0 0.050748 1.112724 1.769323 14 1 0 -1.691524 1.091711 2.226005 15 6 0 0.294287 -0.702525 -1.098476 16 1 0 -0.058603 -1.346209 -1.908011 17 6 0 0.295430 0.707186 -1.095316 18 1 0 -0.066060 1.348589 -1.902470 19 8 0 1.877664 -2.229599 0.090753 20 8 0 1.893024 2.221728 0.095107 21 8 0 2.079465 -0.001999 0.278845 22 6 0 1.421985 -1.144349 -0.236364 23 6 0 1.429324 1.141739 -0.235300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192208 0.8808674 0.6737623 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 470.4623805641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007839 -0.001559 -0.002361 Ang= -0.96 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) = -0.502427239526E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002024015 -0.000434012 -0.001895112 2 1 -0.000193331 0.000036742 -0.000055917 3 6 0.000482140 0.001733056 -0.001577078 4 1 0.000033926 0.000075959 -0.000084663 5 6 0.000945897 -0.002201723 0.003670685 6 1 0.000251857 -0.000121253 0.000108808 7 6 0.000202777 0.002179921 -0.003594872 8 1 -0.000217652 0.000323234 0.000049269 9 6 0.000117886 0.000367848 -0.000292880 10 1 0.000002692 0.000255189 -0.000206325 11 1 -0.000274233 0.000227536 0.000142100 12 6 -0.000401244 -0.001827094 0.004815665 13 1 0.000113662 -0.000336263 -0.000095231 14 1 0.000296338 0.000172222 0.000317857 15 6 -0.000112642 0.000723475 -0.001565236 16 1 -0.000273895 0.000503030 -0.000283944 17 6 0.000324107 -0.001626529 -0.000243704 18 1 -0.000085308 0.000332625 0.000164782 19 8 0.000937082 0.003820525 -0.000677154 20 8 -0.000809048 -0.001456583 0.000297128 21 8 -0.003020199 -0.001369778 -0.001736750 22 6 0.003560887 0.000986789 0.001464007 23 6 0.000142319 -0.002364915 0.001278565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815665 RMS 0.001427331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005129193 RMS 0.000809581 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 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 --- -0.10747 -0.00087 0.00391 0.00799 0.00858 Eigenvalues --- 0.01081 0.01164 0.01502 0.01700 0.01849 Eigenvalues --- 0.02181 0.02427 0.02540 0.02889 0.03090 Eigenvalues --- 0.03467 0.03560 0.03726 0.04026 0.04393 Eigenvalues --- 0.04427 0.04742 0.04993 0.05319 0.05430 Eigenvalues --- 0.06594 0.06880 0.07642 0.08436 0.09083 Eigenvalues --- 0.09944 0.10204 0.10806 0.11021 0.11636 Eigenvalues --- 0.13149 0.14427 0.15121 0.15333 0.22585 Eigenvalues --- 0.24169 0.27684 0.29102 0.30017 0.32812 Eigenvalues --- 0.34005 0.35208 0.36157 0.37918 0.39168 Eigenvalues --- 0.39901 0.40105 0.40152 0.40730 0.41257 Eigenvalues --- 0.42361 0.42706 0.44493 0.45306 0.53647 Eigenvalues --- 0.61428 0.95240 0.968081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51926 0.50495 -0.17071 0.16968 -0.15744 D9 R19 D72 D35 D71 1 -0.14625 -0.14195 -0.13691 -0.13172 -0.12806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00416 -0.00038 0.00037 -0.10747 2 R2 -0.04848 0.16968 0.00038 -0.00087 3 R3 0.07098 -0.15744 -0.00061 0.00391 4 R4 -0.00414 0.00066 -0.00007 0.00799 5 R5 0.04916 -0.17071 0.00008 0.00858 6 R6 -0.00454 -0.00372 0.00009 0.01081 7 R7 0.00308 -0.02451 -0.00001 0.01164 8 R8 -0.21495 0.51926 0.00008 0.01502 9 R9 -0.00455 0.00150 -0.00012 0.01700 10 R10 0.02392 -0.04257 -0.00012 0.01849 11 R11 -0.22929 0.50495 -0.00004 0.02181 12 R12 -0.00788 0.00481 -0.00018 0.02427 13 R13 -0.00761 0.00069 -0.00018 0.02540 14 R14 0.00983 0.02008 -0.00006 0.02889 15 R15 0.00619 0.00972 0.00002 0.03090 16 R16 -0.00797 0.00247 0.00032 0.03467 17 R17 0.12212 0.02128 -0.00005 0.03560 18 R18 -0.00320 -0.01742 0.00008 0.03726 19 R19 0.05048 -0.14195 -0.00019 0.04026 20 R20 0.00729 0.02640 -0.00023 0.04393 21 R21 -0.00316 -0.02086 0.00003 0.04427 22 R22 0.00485 0.02441 -0.00024 0.04742 23 R23 0.00516 -0.00209 0.00035 0.04993 24 R24 0.00527 -0.00014 -0.00051 0.05319 25 R25 0.00147 0.00336 0.00053 0.05430 26 R26 0.00768 -0.00410 -0.00009 0.06594 27 A1 0.00682 -0.04232 0.00012 0.06880 28 A2 0.00531 0.02665 0.00039 0.07642 29 A3 -0.00971 0.02007 0.00015 0.08436 30 A4 0.01575 -0.04077 0.00099 0.09083 31 A5 -0.02913 0.01349 -0.00024 0.09944 32 A6 0.01545 0.02905 -0.00018 0.10204 33 A7 -0.01463 0.01397 -0.00041 0.10806 34 A8 -0.04619 0.02941 -0.00004 0.11021 35 A9 0.06140 -0.01951 -0.00064 0.11636 36 A10 0.00037 0.01021 -0.00018 0.13149 37 A11 0.02345 -0.02845 0.00025 0.14427 38 A12 0.06871 -0.08972 -0.00037 0.15121 39 A13 -0.01255 0.00877 0.00109 0.15333 40 A14 -0.02803 0.03416 -0.00282 0.22585 41 A15 0.05745 -0.00238 0.00174 0.24169 42 A16 -0.01399 0.00203 -0.00269 0.27684 43 A17 0.00616 -0.00760 -0.00165 0.29102 44 A18 0.07686 -0.10688 0.00455 0.30017 45 A19 -0.01124 -0.00618 -0.00116 0.32812 46 A20 0.01878 0.00305 0.00087 0.34005 47 A21 -0.01596 0.01186 -0.00090 0.35208 48 A22 0.00343 -0.00337 0.00119 0.36157 49 A23 0.00563 -0.02336 0.00287 0.37918 50 A24 0.00025 0.01594 0.00172 0.39168 51 A25 -0.02424 0.02694 0.00036 0.39901 52 A26 -0.01134 0.02647 -0.00024 0.40105 53 A27 0.02721 -0.04198 -0.00010 0.40152 54 A28 0.01832 0.00239 0.00059 0.40730 55 A29 -0.00405 -0.02418 0.00044 0.41257 56 A30 -0.00444 0.00688 0.00003 0.42361 57 A31 -0.06262 0.07490 0.00080 0.42706 58 A32 0.14318 -0.09518 -0.00245 0.44493 59 A33 0.00571 -0.01816 0.00136 0.45306 60 A34 -0.00846 -0.00337 0.00449 0.53647 61 A35 -0.05672 0.03646 -0.00048 0.61428 62 A36 -0.00663 0.00837 -0.00438 0.95240 63 A37 -0.01376 0.01788 -0.00191 0.96808 64 A38 -0.00485 0.00002 0.000001000.00000 65 A39 0.17010 -0.09571 0.000001000.00000 66 A40 -0.01516 0.00015 0.000001000.00000 67 A41 0.02308 0.02015 0.000001000.00000 68 A42 0.11157 -0.10430 0.000001000.00000 69 A43 -0.02118 0.01006 0.000001000.00000 70 A44 -0.04427 0.03561 0.000001000.00000 71 A45 -0.00501 0.01603 0.000001000.00000 72 A46 -0.03547 0.00000 0.000001000.00000 73 A47 -0.00261 -0.02242 0.000001000.00000 74 A48 -0.01844 0.00293 0.000001000.00000 75 A49 0.01429 -0.00762 0.000001000.00000 76 A50 0.00425 0.00483 0.000001000.00000 77 A51 -0.01632 -0.00274 0.000001000.00000 78 A52 0.00869 -0.00359 0.000001000.00000 79 A53 0.00762 0.00635 0.000001000.00000 80 D1 -0.07789 0.01466 0.000001000.00000 81 D2 -0.09283 0.00010 0.000001000.00000 82 D3 -0.06148 0.04650 0.000001000.00000 83 D4 -0.07643 0.03194 0.000001000.00000 84 D5 0.03343 0.03257 0.000001000.00000 85 D6 0.20428 -0.12126 0.000001000.00000 86 D7 0.09574 -0.01022 0.000001000.00000 87 D8 0.01681 0.00758 0.000001000.00000 88 D9 0.18767 -0.14625 0.000001000.00000 89 D10 0.07912 -0.03522 0.000001000.00000 90 D11 0.05914 -0.01894 0.000001000.00000 91 D12 -0.09969 0.10978 0.000001000.00000 92 D13 0.01897 -0.00993 0.000001000.00000 93 D14 0.04412 -0.02641 0.000001000.00000 94 D15 -0.11471 0.10232 0.000001000.00000 95 D16 0.00395 -0.01740 0.000001000.00000 96 D17 -0.12441 0.08474 0.000001000.00000 97 D18 -0.11680 0.07889 0.000001000.00000 98 D19 -0.11379 0.11092 0.000001000.00000 99 D20 0.04171 -0.06294 0.000001000.00000 100 D21 0.04932 -0.06879 0.000001000.00000 101 D22 0.05233 -0.03676 0.000001000.00000 102 D23 -0.02186 0.01467 0.000001000.00000 103 D24 -0.01425 0.00881 0.000001000.00000 104 D25 -0.01124 0.04084 0.000001000.00000 105 D26 0.02265 -0.00916 0.000001000.00000 106 D27 0.01809 -0.01068 0.000001000.00000 107 D28 0.00139 0.00173 0.000001000.00000 108 D29 0.02312 -0.00297 0.000001000.00000 109 D30 0.01856 -0.00449 0.000001000.00000 110 D31 0.00186 0.00792 0.000001000.00000 111 D32 0.04540 -0.02041 0.000001000.00000 112 D33 0.04084 -0.02193 0.000001000.00000 113 D34 0.02414 -0.00952 0.000001000.00000 114 D35 0.16012 -0.13172 0.000001000.00000 115 D36 0.15727 -0.08754 0.000001000.00000 116 D37 0.16135 -0.08914 0.000001000.00000 117 D38 0.00877 -0.00756 0.000001000.00000 118 D39 0.00592 0.03662 0.000001000.00000 119 D40 0.01000 0.03501 0.000001000.00000 120 D41 0.05332 -0.07349 0.000001000.00000 121 D42 0.05047 -0.02931 0.000001000.00000 122 D43 0.05455 -0.03092 0.000001000.00000 123 D44 0.02333 0.01202 0.000001000.00000 124 D45 0.04210 0.01231 0.000001000.00000 125 D46 0.03626 -0.00551 0.000001000.00000 126 D47 0.02527 0.00452 0.000001000.00000 127 D48 0.04404 0.00481 0.000001000.00000 128 D49 0.03820 -0.01300 0.000001000.00000 129 D50 0.02024 0.02941 0.000001000.00000 130 D51 0.03902 0.02970 0.000001000.00000 131 D52 0.03317 0.01189 0.000001000.00000 132 D53 -0.04413 0.02515 0.000001000.00000 133 D54 -0.02539 -0.03182 0.000001000.00000 134 D55 -0.02799 -0.02750 0.000001000.00000 135 D56 -0.02345 0.04156 0.000001000.00000 136 D57 -0.00471 -0.01542 0.000001000.00000 137 D58 -0.00731 -0.01109 0.000001000.00000 138 D59 -0.03099 0.05008 0.000001000.00000 139 D60 -0.01225 -0.00689 0.000001000.00000 140 D61 -0.01485 -0.00257 0.000001000.00000 141 D62 0.03841 -0.08645 0.000001000.00000 142 D63 0.01221 -0.03054 0.000001000.00000 143 D64 0.01449 -0.05409 0.000001000.00000 144 D65 0.05020 -0.00710 0.000001000.00000 145 D66 0.18397 -0.06817 0.000001000.00000 146 D67 0.07030 -0.01312 0.000001000.00000 147 D68 -0.03934 -0.00421 0.000001000.00000 148 D69 -0.23942 0.10532 0.000001000.00000 149 D70 -0.06044 0.00258 0.000001000.00000 150 D71 0.12844 -0.12806 0.000001000.00000 151 D72 0.12307 -0.13691 0.000001000.00000 152 D73 -0.07164 -0.01853 0.000001000.00000 153 D74 0.10734 -0.12127 0.000001000.00000 154 D75 -0.02641 -0.00033 0.000001000.00000 155 D76 -0.03177 -0.00918 0.000001000.00000 156 D77 -0.22649 0.10920 0.000001000.00000 157 D78 -0.04750 0.00646 0.000001000.00000 158 D79 -0.01403 -0.01530 0.000001000.00000 159 D80 -0.00250 -0.00020 0.000001000.00000 160 D81 -0.17604 0.09683 0.000001000.00000 161 D82 -0.16451 0.11192 0.000001000.00000 162 D83 -0.01561 -0.03083 0.000001000.00000 163 D84 -0.00408 -0.01573 0.000001000.00000 164 D85 0.07082 0.01439 0.000001000.00000 165 D86 0.07149 0.00957 0.000001000.00000 166 D87 0.10855 0.02720 0.000001000.00000 167 D88 0.10923 0.02237 0.000001000.00000 168 D89 0.08353 0.00961 0.000001000.00000 169 D90 0.08420 0.00478 0.000001000.00000 170 D91 0.25478 -0.09852 0.000001000.00000 171 D92 0.25546 -0.10334 0.000001000.00000 172 D93 0.05689 0.01894 0.000001000.00000 173 D94 0.06587 0.03096 0.000001000.00000 174 D95 -0.08648 -0.01504 0.000001000.00000 175 D96 -0.08584 -0.01883 0.000001000.00000 RFO step: Lambda0=1.293665650D-06 Lambda=-1.08389902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07380849 RMS(Int)= 0.00232680 Iteration 2 RMS(Cart)= 0.00302999 RMS(Int)= 0.00082377 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00082377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 0.00015 0.00000 -0.00002 -0.00002 2.07798 R2 2.63753 0.00229 0.00000 0.00959 0.01055 2.64807 R3 2.62778 0.00336 0.00000 0.01343 0.01368 2.64146 R4 2.07776 0.00010 0.00000 -0.00062 -0.00062 2.07714 R5 2.63272 0.00088 0.00000 0.00198 0.00264 2.63536 R6 2.08309 0.00007 0.00000 0.00035 0.00035 2.08344 R7 2.81657 -0.00002 0.00000 -0.00025 0.00046 2.81703 R8 4.10541 0.00093 0.00000 -0.00795 -0.00800 4.09741 R9 2.08323 0.00016 0.00000 -0.00121 -0.00121 2.08202 R10 2.80379 0.00402 0.00000 0.03043 0.03027 2.83405 R11 4.10617 0.00014 0.00000 0.00287 0.00207 4.10824 R12 2.12809 -0.00014 0.00000 -0.00042 -0.00042 2.12767 R13 2.12442 -0.00027 0.00000 -0.00012 -0.00012 2.12430 R14 2.87938 -0.00076 0.00000 -0.00669 -0.00665 2.87272 R15 2.12380 -0.00018 0.00000 -0.00196 -0.00032 2.12349 R16 2.12922 0.00013 0.00000 -0.00042 -0.00042 2.12881 R17 5.48688 0.00102 0.00000 0.09598 0.09531 5.58219 R18 2.06509 0.00003 0.00000 -0.00093 -0.00093 2.06415 R19 2.66398 -0.00142 0.00000 0.00029 -0.00083 2.66314 R20 2.80937 0.00075 0.00000 0.00710 0.00696 2.81634 R21 2.06454 0.00004 0.00000 0.00092 0.00092 2.06545 R22 2.81194 -0.00035 0.00000 0.00022 0.00031 2.81224 R23 2.30857 -0.00369 0.00000 -0.00593 -0.00593 2.30264 R24 2.30714 -0.00156 0.00000 -0.00237 -0.00237 2.30477 R25 2.67427 -0.00513 0.00000 -0.03046 -0.03048 2.64379 R26 2.66924 -0.00302 0.00000 -0.01511 -0.01499 2.65425 A1 2.10017 0.00005 0.00000 -0.00284 -0.00251 2.09766 A2 2.10724 0.00024 0.00000 -0.00262 -0.00223 2.10501 A3 2.06303 -0.00030 0.00000 0.00248 0.00153 2.06456 A4 2.10084 0.00036 0.00000 0.00198 0.00212 2.10296 A5 2.06072 -0.00056 0.00000 -0.00332 -0.00379 2.05692 A6 2.10860 0.00020 0.00000 0.00316 0.00337 2.11197 A7 2.10108 0.00003 0.00000 -0.00304 -0.00249 2.09859 A8 2.09198 0.00031 0.00000 0.01014 0.00984 2.10181 A9 1.63019 -0.00070 0.00000 -0.02622 -0.02646 1.60373 A10 2.02175 -0.00025 0.00000 -0.00680 -0.00689 2.01485 A11 1.70413 0.00035 0.00000 0.01288 0.01366 1.71779 A12 1.72609 0.00016 0.00000 0.01363 0.01282 1.73892 A13 2.10343 -0.00013 0.00000 0.00679 0.00702 2.11045 A14 2.08825 0.00011 0.00000 -0.00739 -0.00712 2.08112 A15 1.61897 0.00005 0.00000 0.00239 0.00188 1.62085 A16 2.02437 0.00010 0.00000 0.00192 0.00161 2.02597 A17 1.69404 0.00031 0.00000 -0.00300 -0.00191 1.69213 A18 1.74457 -0.00058 0.00000 -0.00275 -0.00382 1.74075 A19 1.87509 0.00007 0.00000 0.00125 0.00179 1.87688 A20 1.92538 -0.00021 0.00000 -0.00164 -0.00138 1.92400 A21 1.97787 0.00047 0.00000 0.00814 0.00683 1.98470 A22 1.85247 0.00008 0.00000 -0.00116 -0.00136 1.85110 A23 1.90686 -0.00014 0.00000 -0.00077 -0.00027 1.90658 A24 1.92129 -0.00029 0.00000 -0.00620 -0.00595 1.91535 A25 1.98311 0.00010 0.00000 -0.00517 -0.00699 1.97612 A26 1.92798 -0.00026 0.00000 -0.00551 -0.00542 1.92256 A27 1.86978 0.00010 0.00000 -0.00384 -0.00336 1.86642 A28 1.92230 -0.00025 0.00000 0.00641 0.00745 1.92975 A29 1.89960 0.00017 0.00000 0.00304 0.00363 1.90324 A30 1.85573 0.00018 0.00000 0.00566 0.00528 1.86101 A31 1.31426 0.00029 0.00000 -0.03412 -0.03535 1.27891 A32 1.55576 -0.00008 0.00000 0.03474 0.03693 1.59268 A33 1.87310 0.00036 0.00000 -0.01459 -0.01783 1.85527 A34 1.74991 0.00014 0.00000 -0.02541 -0.02541 1.72451 A35 2.20303 0.00023 0.00000 -0.00216 -0.00230 2.20073 A36 2.09380 0.00076 0.00000 0.00968 0.00960 2.10340 A37 1.87054 -0.00112 0.00000 -0.00668 -0.00625 1.86430 A38 1.87524 0.00052 0.00000 0.02112 0.01919 1.89443 A39 1.57029 -0.00073 0.00000 -0.02737 -0.02619 1.54410 A40 1.72947 0.00040 0.00000 0.03187 0.03200 1.76147 A41 1.71309 -0.00032 0.00000 0.08982 0.08807 1.80116 A42 2.23830 -0.00004 0.00000 -0.08131 -0.08133 2.15698 A43 0.99226 -0.00008 0.00000 0.00443 0.00867 1.00094 A44 2.19588 0.00049 0.00000 0.00043 0.00104 2.19693 A45 1.86915 -0.00085 0.00000 -0.00651 -0.00704 1.86211 A46 2.10330 0.00034 0.00000 -0.00444 -0.00452 2.09878 A47 1.88312 -0.00001 0.00000 0.00228 0.00204 1.88516 A48 2.34932 0.00119 0.00000 0.01059 0.01079 2.36011 A49 1.90037 0.00112 0.00000 0.00620 0.00578 1.90615 A50 2.03344 -0.00231 0.00000 -0.01674 -0.01653 2.01691 A51 2.35205 0.00030 0.00000 0.00830 0.00821 2.36026 A52 1.90143 0.00086 0.00000 0.00520 0.00503 1.90647 A53 2.02969 -0.00115 0.00000 -0.01333 -0.01344 2.01625 D1 0.00148 0.00010 0.00000 0.00354 0.00351 0.00499 D2 -2.96879 0.00004 0.00000 -0.00859 -0.00824 -2.97703 D3 2.97345 0.00006 0.00000 -0.01633 -0.01670 2.95675 D4 0.00318 0.00000 0.00000 -0.02846 -0.02845 -0.02526 D5 0.01727 0.00018 0.00000 -0.03037 -0.03047 -0.01320 D6 -2.71947 -0.00001 0.00000 -0.02969 -0.03018 -2.74966 D7 1.77846 0.00017 0.00000 -0.03175 -0.03089 1.74757 D8 -2.95398 0.00024 0.00000 -0.01039 -0.01015 -2.96413 D9 0.59245 0.00005 0.00000 -0.00971 -0.00986 0.58259 D10 -1.19279 0.00023 0.00000 -0.01178 -0.01057 -1.20336 D11 2.93738 0.00022 0.00000 -0.00163 -0.00198 2.93541 D12 -0.60495 0.00046 0.00000 0.00253 0.00266 -0.60230 D13 1.19445 -0.00016 0.00000 -0.00060 -0.00195 1.19249 D14 -0.03209 0.00014 0.00000 -0.01370 -0.01365 -0.04574 D15 2.70876 0.00038 0.00000 -0.00954 -0.00902 2.69974 D16 -1.77503 -0.00024 0.00000 -0.01267 -0.01363 -1.78866 D17 1.54710 0.00019 0.00000 0.08319 0.08354 1.63064 D18 -2.72418 0.00022 0.00000 0.08166 0.08220 -2.64198 D19 -0.56099 0.00002 0.00000 0.07824 0.07834 -0.48264 D20 -1.20737 -0.00005 0.00000 0.08322 0.08306 -1.12431 D21 0.80453 -0.00002 0.00000 0.08169 0.08172 0.88625 D22 2.96773 -0.00021 0.00000 0.07827 0.07786 3.04559 D23 -3.00544 -0.00046 0.00000 0.06307 0.06254 -2.94290 D24 -0.99353 -0.00043 0.00000 0.06154 0.06120 -0.93233 D25 1.16966 -0.00063 0.00000 0.05812 0.05735 1.22701 D26 -1.22254 0.00028 0.00000 0.09554 0.09483 -1.12771 D27 1.00987 0.00057 0.00000 0.10328 0.10234 1.11222 D28 2.96054 -0.00049 0.00000 0.08093 0.08039 3.04092 D29 0.89416 0.00023 0.00000 0.08932 0.08909 0.98324 D30 3.12657 0.00052 0.00000 0.09706 0.09660 -3.06001 D31 -1.20595 -0.00054 0.00000 0.07471 0.07465 -1.13131 D32 2.94981 0.00009 0.00000 0.08863 0.08858 3.03839 D33 -1.10096 0.00038 0.00000 0.09638 0.09609 -1.00487 D34 0.84970 -0.00068 0.00000 0.07403 0.07414 0.92384 D35 0.58426 0.00008 0.00000 0.06829 0.06793 0.65219 D36 2.75470 -0.00039 0.00000 0.06857 0.06834 2.82303 D37 -1.51433 -0.00026 0.00000 0.07028 0.06992 -1.44440 D38 -2.94050 0.00027 0.00000 0.07348 0.07368 -2.86682 D39 -0.77007 -0.00020 0.00000 0.07376 0.07409 -0.69598 D40 1.24409 -0.00007 0.00000 0.07547 0.07568 1.31977 D41 -1.14335 0.00035 0.00000 0.06910 0.06988 -1.07347 D42 1.02708 -0.00012 0.00000 0.06938 0.07029 1.09737 D43 3.04125 0.00001 0.00000 0.07109 0.07188 3.11313 D44 -1.05727 -0.00040 0.00000 0.09307 0.09343 -0.96384 D45 1.17365 -0.00004 0.00000 0.08780 0.08857 1.26221 D46 -2.99882 0.00021 0.00000 0.08122 0.08165 -2.91717 D47 3.11031 -0.00031 0.00000 0.08615 0.08622 -3.08666 D48 -0.94196 0.00005 0.00000 0.08088 0.08136 -0.86060 D49 1.16876 0.00030 0.00000 0.07430 0.07444 1.24320 D50 1.05019 -0.00037 0.00000 0.08559 0.08593 1.13613 D51 -3.00207 -0.00001 0.00000 0.08032 0.08107 -2.92100 D52 -0.89136 0.00024 0.00000 0.07374 0.07415 -0.81720 D53 -0.01383 0.00010 0.00000 -0.09895 -0.09869 -0.11252 D54 -2.18733 0.00057 0.00000 -0.09282 -0.09211 -2.27945 D55 2.06781 0.00040 0.00000 -0.10498 -0.10486 1.96295 D56 -2.10387 -0.00020 0.00000 -0.10528 -0.10524 -2.20911 D57 2.00581 0.00027 0.00000 -0.09915 -0.09866 1.90715 D58 -0.02222 0.00011 0.00000 -0.11131 -0.11142 -0.13364 D59 2.15159 -0.00005 0.00000 -0.09990 -0.10008 2.05151 D60 -0.02191 0.00042 0.00000 -0.09377 -0.09351 -0.11541 D61 -2.04995 0.00025 0.00000 -0.10593 -0.10626 -2.15620 D62 -0.71040 0.00017 0.00000 -0.02975 -0.02932 -0.73972 D63 1.49448 -0.00008 0.00000 -0.03576 -0.03688 1.45760 D64 -2.73336 0.00009 0.00000 -0.02557 -0.02552 -2.75888 D65 -1.25273 -0.00040 0.00000 0.09112 0.09311 -1.15962 D66 1.36444 -0.00003 0.00000 0.12160 0.11898 1.48342 D67 -3.08770 0.00040 0.00000 0.15631 0.15583 -2.93187 D68 0.02733 -0.00061 0.00000 -0.11632 -0.11640 -0.08907 D69 -1.77152 -0.00030 0.00000 -0.09740 -0.09771 -1.86923 D70 1.87143 -0.00030 0.00000 -0.07455 -0.07528 1.79615 D71 1.80860 -0.00032 0.00000 -0.08313 -0.08308 1.72552 D72 2.64505 0.00013 0.00000 -0.07070 -0.07201 2.57304 D73 0.00975 -0.00001 0.00000 -0.06421 -0.06439 -0.05464 D74 -2.63049 -0.00001 0.00000 -0.04136 -0.04196 -2.67245 D75 -1.83949 -0.00045 0.00000 -0.07874 -0.07825 -1.91773 D76 -1.00304 0.00001 0.00000 -0.06632 -0.06717 -1.07021 D77 2.64485 -0.00014 0.00000 -0.05982 -0.05956 2.58529 D78 0.00461 -0.00014 0.00000 -0.03698 -0.03713 -0.03252 D79 1.20700 -0.00008 0.00000 0.04542 0.04744 1.25444 D80 -1.94654 0.00012 0.00000 0.04988 0.05256 -1.89397 D81 -0.45065 -0.00024 0.00000 0.01738 0.01700 -0.43365 D82 2.67900 -0.00004 0.00000 0.02184 0.02212 2.70112 D83 -3.12354 0.00001 0.00000 0.01701 0.01624 -3.10729 D84 0.00611 0.00021 0.00000 0.02146 0.02137 0.02748 D85 -1.21614 0.00044 0.00000 0.10517 0.10421 -1.11193 D86 1.93248 0.00049 0.00000 0.07444 0.07326 2.00574 D87 -1.61536 0.00011 0.00000 0.18845 0.18739 -1.42798 D88 1.53326 0.00015 0.00000 0.15771 0.15644 1.68970 D89 3.12066 -0.00003 0.00000 0.07158 0.07264 -3.08988 D90 -0.01390 0.00002 0.00000 0.04085 0.04169 0.02779 D91 0.44849 -0.00011 0.00000 0.09124 0.09156 0.54006 D92 -2.68607 -0.00006 0.00000 0.06050 0.06062 -2.62545 D93 -0.01481 -0.00020 0.00000 0.00419 0.00485 -0.00996 D94 3.11728 -0.00002 0.00000 0.00792 0.00903 3.12630 D95 0.01769 0.00012 0.00000 -0.02719 -0.02821 -0.01052 D96 -3.11834 0.00015 0.00000 -0.05161 -0.05244 3.11241 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.382880 0.001800 NO RMS Displacement 0.074090 0.001200 NO Predicted change in Energy=-7.346788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256588 -0.767213 0.246824 2 1 0 -1.989486 -1.225584 -0.432820 3 6 0 -0.790957 0.532709 0.008011 4 1 0 -1.156403 1.106173 -0.855569 5 6 0 -0.605202 -1.536822 1.214937 6 1 0 -0.830613 -2.611489 1.313987 7 6 0 0.278908 0.992787 0.775177 8 1 0 0.809863 1.920338 0.507584 9 6 0 -0.019798 -0.891131 2.424318 10 1 0 -0.794643 -0.933347 3.240112 11 1 0 0.857276 -1.487193 2.797306 12 6 0 0.397721 0.553939 2.204319 13 1 0 1.444737 0.723209 2.575543 14 1 0 -0.272073 1.226560 2.810944 15 6 0 1.177220 -1.697704 -0.009161 16 1 0 0.633693 -2.264423 -0.768458 17 6 0 1.678965 -0.388458 -0.151225 18 1 0 1.633759 0.219903 -1.058133 19 8 0 2.119814 -3.519863 1.431453 20 8 0 3.607878 0.619274 1.091025 21 8 0 3.042152 -1.504372 1.417532 22 6 0 2.061972 -2.394994 0.966604 23 6 0 2.840860 -0.273532 0.771519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099617 0.000000 3 C 1.401300 2.173108 0.000000 4 H 2.175979 2.511938 1.099174 0.000000 5 C 1.397799 2.174446 2.402942 3.402387 0.000000 6 H 2.172935 2.512977 3.404868 4.316726 1.102511 7 C 2.394683 3.395001 1.394570 2.175387 2.715503 8 H 3.400169 4.314805 2.176629 2.527302 3.801935 9 C 2.507286 3.486368 2.908701 4.004841 1.490710 10 H 3.033276 3.873432 3.549057 4.589675 2.121651 11 H 3.389948 4.313491 3.817962 4.911613 2.155272 12 C 2.883395 3.977431 2.497433 3.476086 2.521113 13 H 3.865416 4.964063 3.409814 4.322628 3.340843 14 H 3.393982 4.414128 2.933787 3.773573 3.208503 15 C 2.618160 3.229614 2.974685 3.744853 2.168254 16 H 2.616409 2.841286 3.233647 3.817453 2.449106 17 C 2.986531 3.773275 2.640912 3.281666 2.898716 18 H 3.321358 3.950741 2.667163 2.934538 3.642235 19 O 4.514479 5.062171 5.188652 6.112633 3.377136 20 O 5.128163 6.087371 4.531022 5.169591 4.734358 21 O 4.515875 5.368325 4.563899 5.441489 3.653121 22 C 3.765713 4.442997 4.198756 5.092782 2.812818 23 C 4.160301 5.068439 3.797771 4.530906 3.697007 6 7 8 9 10 6 H 0.000000 7 C 3.809482 0.000000 8 H 4.886605 1.101758 0.000000 9 C 2.202245 2.521514 3.502366 0.000000 10 H 2.554879 3.307326 4.264348 1.125916 0.000000 11 H 2.512617 3.251740 4.105647 1.124130 1.797681 12 C 3.510189 1.499716 2.217164 1.520180 2.169474 13 H 4.229533 2.161746 2.472374 2.184909 2.863678 14 H 4.157339 2.121928 2.637685 2.167427 2.263286 15 C 2.572376 2.942939 3.673174 2.829352 3.876888 16 H 2.569285 3.621892 4.378533 3.536495 4.458760 17 C 3.658783 2.173987 2.553411 3.126003 4.232825 18 H 4.440367 2.407072 2.453926 4.011996 5.069717 19 O 3.089330 4.917687 5.671446 3.531849 4.295972 20 O 5.494338 3.364716 3.140391 4.149582 5.139203 21 O 4.029235 3.779411 4.188050 3.281040 4.285891 22 C 2.921403 3.833148 4.516699 2.953016 3.932620 23 C 4.386345 2.857827 3.001279 3.361033 4.443669 11 12 13 14 15 11 H 0.000000 12 C 2.174636 0.000000 13 H 2.297861 1.123700 0.000000 14 H 2.939400 1.126516 1.804498 0.000000 15 C 2.832479 3.252231 3.551489 4.313324 0.000000 16 H 3.656330 4.103200 4.556982 5.081289 1.092303 17 C 3.252111 2.842232 2.953968 3.897343 1.409274 18 H 4.287366 3.504705 3.673233 4.428918 2.232932 19 O 2.755233 4.489854 4.446160 5.491143 2.506814 20 O 3.861918 3.398353 2.625600 4.287300 3.533680 21 O 2.584135 3.442193 2.975709 4.514829 2.356014 22 C 2.372102 3.605257 3.562704 4.686685 1.490342 23 C 3.084055 2.950687 2.489409 4.012467 2.324957 16 17 18 19 20 16 H 0.000000 17 C 2.234461 0.000000 18 H 2.693681 1.092991 0.000000 19 O 2.936716 3.536229 4.518865 0.000000 20 O 4.540833 2.505876 2.945424 4.411653 0.000000 21 O 3.340196 2.358928 3.329507 2.216552 2.221830 22 C 2.251105 2.328610 3.334759 1.218507 3.389856 23 C 3.347650 1.488175 2.246819 3.390293 1.219633 21 22 23 21 O 0.000000 22 C 1.399034 0.000000 23 C 1.404571 2.268331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233001 -0.923823 -0.582735 2 1 0 -2.775614 -1.604691 -1.254410 3 6 0 -2.362136 0.463585 -0.731279 4 1 0 -3.008679 0.882784 -1.515140 5 6 0 -1.236993 -1.408969 0.269582 6 1 0 -0.994531 -2.484383 0.284727 7 6 0 -1.505927 1.280365 0.006693 8 1 0 -1.426671 2.358053 -0.208201 9 6 0 -0.855083 -0.649067 1.493881 10 1 0 -1.465328 -1.054347 2.348887 11 1 0 0.219474 -0.849265 1.756401 12 6 0 -1.085310 0.849269 1.380150 13 1 0 -0.168431 1.414908 1.699662 14 1 0 -1.911027 1.148926 2.085441 15 6 0 0.333042 -0.748307 -1.071999 16 1 0 -0.000857 -1.444781 -1.844372 17 6 0 0.241974 0.656994 -1.125769 18 1 0 -0.131947 1.242804 -1.969356 19 8 0 2.066763 -2.096412 0.136693 20 8 0 1.699846 2.299601 0.080824 21 8 0 2.081951 0.117282 0.248182 22 6 0 1.512282 -1.071669 -0.219973 23 6 0 1.337008 1.189325 -0.270090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266524 0.8783684 0.6765039 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 470.7325426183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998667 0.034604 -0.000140 -0.038302 Ang= 5.92 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) = -0.495643431030E-01 A.U. after 15 cycles NFock= 14 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 0.003967281 0.001878452 0.001655806 2 1 -0.000437549 0.000247643 0.000696701 3 6 -0.000388285 -0.004158002 0.003084274 4 1 0.000187043 -0.000301626 -0.000005032 5 6 -0.002080041 0.002752236 -0.002779209 6 1 0.000497395 -0.000093554 -0.000645111 7 6 0.000329882 -0.003615065 0.005786413 8 1 -0.000833020 0.000171770 0.000593275 9 6 -0.000705823 -0.000119288 -0.000269762 10 1 -0.000270607 0.000268815 -0.000151508 11 1 -0.000289778 -0.000464295 0.000406652 12 6 -0.001262460 0.003185941 -0.007537235 13 1 -0.000305429 -0.000782827 -0.000536484 14 1 0.000659638 0.000161035 -0.000132917 15 6 -0.000054675 -0.001254959 0.000949693 16 1 -0.000176067 -0.000070266 0.000312239 17 6 0.001381077 0.001018518 -0.001977739 18 1 -0.000330019 0.000153522 0.000250700 19 8 -0.001849142 -0.006773336 0.001273423 20 8 0.002231771 0.003336345 -0.001038838 21 8 0.006282547 0.001987795 0.004466176 22 6 -0.005452264 -0.002574467 -0.003995892 23 6 -0.001101474 0.005045611 -0.000405625 ------------------------------------------------------------------- Cartesian Forces: Max 0.007537235 RMS 0.002435862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010167944 RMS 0.001476474 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 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 --- -0.10713 -0.00130 0.00218 0.00758 0.00848 Eigenvalues --- 0.01082 0.01199 0.01494 0.01708 0.01822 Eigenvalues --- 0.02175 0.02415 0.02543 0.02889 0.03083 Eigenvalues --- 0.03468 0.03569 0.03725 0.04026 0.04391 Eigenvalues --- 0.04420 0.04729 0.04984 0.05291 0.05417 Eigenvalues --- 0.06588 0.06878 0.07659 0.08375 0.09043 Eigenvalues --- 0.09909 0.10177 0.10790 0.10999 0.11577 Eigenvalues --- 0.13096 0.14319 0.15103 0.15229 0.22696 Eigenvalues --- 0.24128 0.27735 0.29087 0.30300 0.32552 Eigenvalues --- 0.33716 0.35076 0.36221 0.37950 0.39213 Eigenvalues --- 0.39907 0.40104 0.40151 0.40739 0.41258 Eigenvalues --- 0.42336 0.42680 0.44503 0.45258 0.53758 Eigenvalues --- 0.61399 0.95363 0.968341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.52097 0.50253 -0.17241 0.16991 -0.15476 D9 R19 D72 D35 D71 1 -0.14769 -0.14150 -0.13576 -0.12991 -0.12673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00499 -0.00037 0.00045 -0.10713 2 R2 -0.04858 0.16991 0.00053 -0.00130 3 R3 0.07248 -0.15476 -0.00137 0.00218 4 R4 -0.00492 0.00067 -0.00021 0.00758 5 R5 0.05125 -0.17241 -0.00015 0.00848 6 R6 -0.00548 -0.00374 -0.00042 0.01082 7 R7 0.00632 -0.02902 -0.00076 0.01199 8 R8 -0.22450 0.52097 0.00013 0.01494 9 R9 -0.00535 0.00151 -0.00049 0.01708 10 R10 0.02348 -0.04192 -0.00065 0.01822 11 R11 -0.24138 0.50253 -0.00003 0.02175 12 R12 -0.00942 0.00481 -0.00014 0.02415 13 R13 -0.00912 0.00074 -0.00009 0.02543 14 R14 0.01069 0.01922 0.00027 0.02889 15 R15 0.00731 0.00701 0.00043 0.03083 16 R16 -0.00952 0.00249 -0.00058 0.03468 17 R17 0.08534 0.02804 -0.00064 0.03569 18 R18 -0.00376 -0.01746 0.00045 0.03725 19 R19 0.05021 -0.14150 -0.00027 0.04026 20 R20 0.00775 0.02662 0.00003 0.04391 21 R21 -0.00387 -0.02081 -0.00002 0.04420 22 R22 0.00550 0.02371 -0.00006 0.04729 23 R23 0.00672 -0.00210 0.00012 0.04984 24 R24 0.00653 -0.00012 0.00036 0.05291 25 R25 0.00609 0.00414 -0.00055 0.05417 26 R26 0.01112 -0.00437 0.00000 0.06588 27 A1 0.00767 -0.04311 -0.00006 0.06878 28 A2 0.00604 0.02557 -0.00035 0.07659 29 A3 -0.01029 0.02263 -0.00054 0.08375 30 A4 0.01629 -0.03970 0.00001 0.09043 31 A5 -0.02997 0.01110 0.00007 0.09909 32 A6 0.01576 0.03016 -0.00026 0.10177 33 A7 -0.01437 0.01252 -0.00033 0.10790 34 A8 -0.04708 0.02799 0.00037 0.10999 35 A9 0.06301 -0.01647 0.00103 0.11577 36 A10 -0.00038 0.01304 0.00015 0.13096 37 A11 0.02527 -0.02861 0.00069 0.14319 38 A12 0.06858 -0.09275 0.00141 0.15103 39 A13 -0.01394 0.01010 -0.00247 0.15229 40 A14 -0.02726 0.03419 0.00371 0.22696 41 A15 0.05933 -0.00368 -0.00293 0.24128 42 A16 -0.01392 -0.00014 -0.00423 0.27735 43 A17 0.01180 -0.00834 0.00274 0.29087 44 A18 0.07252 -0.10429 0.00865 0.30300 45 A19 -0.01244 -0.00438 0.00173 0.32552 46 A20 0.01887 0.00405 -0.00142 0.33716 47 A21 -0.01526 0.00797 0.00175 0.35076 48 A22 0.00480 -0.00428 -0.00215 0.36221 49 A23 0.00592 -0.02206 -0.00427 0.37950 50 A24 -0.00081 0.01693 -0.00450 0.39213 51 A25 -0.02672 0.03305 0.00037 0.39907 52 A26 -0.00978 0.02200 0.00015 0.40104 53 A27 0.02926 -0.04365 0.00026 0.40151 54 A28 0.01705 0.00191 -0.00059 0.40739 55 A29 -0.00356 -0.02608 -0.00069 0.41258 56 A30 -0.00465 0.00919 0.00056 0.42336 57 A31 -0.05465 0.07203 -0.00233 0.42680 58 A32 0.13987 -0.09870 0.00336 0.44503 59 A33 0.00693 -0.01911 -0.00261 0.45258 60 A34 -0.00305 0.00125 -0.00888 0.53758 61 A35 -0.05876 0.03838 0.00119 0.61399 62 A36 -0.00650 0.00794 0.00804 0.95363 63 A37 -0.01321 0.01668 0.00468 0.96834 64 A38 -0.00698 0.00039 0.000001000.00000 65 A39 0.17279 -0.09401 0.000001000.00000 66 A40 -0.01303 -0.00265 0.000001000.00000 67 A41 0.01224 0.02224 0.000001000.00000 68 A42 0.11868 -0.10208 0.000001000.00000 69 A43 -0.01696 0.00741 0.000001000.00000 70 A44 -0.04617 0.03452 0.000001000.00000 71 A45 -0.00521 0.01760 0.000001000.00000 72 A46 -0.03839 0.00181 0.000001000.00000 73 A47 -0.00447 -0.02233 0.000001000.00000 74 A48 -0.02172 0.00279 0.000001000.00000 75 A49 0.01369 -0.00723 0.000001000.00000 76 A50 0.00809 0.00451 0.000001000.00000 77 A51 -0.01901 -0.00259 0.000001000.00000 78 A52 0.00744 -0.00449 0.000001000.00000 79 A53 0.01163 0.00699 0.000001000.00000 80 D1 -0.07984 0.01304 0.000001000.00000 81 D2 -0.09576 -0.00086 0.000001000.00000 82 D3 -0.05908 0.04594 0.000001000.00000 83 D4 -0.07500 0.03204 0.000001000.00000 84 D5 0.03864 0.03313 0.000001000.00000 85 D6 0.21484 -0.12240 0.000001000.00000 86 D7 0.10384 -0.00831 0.000001000.00000 87 D8 0.01762 0.00784 0.000001000.00000 88 D9 0.19382 -0.14769 0.000001000.00000 89 D10 0.08282 -0.03360 0.000001000.00000 90 D11 0.06523 -0.01897 0.000001000.00000 91 D12 -0.09705 0.10855 0.000001000.00000 92 D13 0.01693 -0.00845 0.000001000.00000 93 D14 0.04920 -0.02624 0.000001000.00000 94 D15 -0.11307 0.10129 0.000001000.00000 95 D16 0.00090 -0.01572 0.000001000.00000 96 D17 -0.13913 0.08578 0.000001000.00000 97 D18 -0.13048 0.08037 0.000001000.00000 98 D19 -0.12817 0.11167 0.000001000.00000 99 D20 0.03149 -0.06232 0.000001000.00000 100 D21 0.04013 -0.06773 0.000001000.00000 101 D22 0.04244 -0.03643 0.000001000.00000 102 D23 -0.03397 0.01612 0.000001000.00000 103 D24 -0.02532 0.01071 0.000001000.00000 104 D25 -0.02301 0.04201 0.000001000.00000 105 D26 0.01621 -0.00776 0.000001000.00000 106 D27 0.00948 -0.01001 0.000001000.00000 107 D28 -0.00398 0.00317 0.000001000.00000 108 D29 0.01690 -0.00181 0.000001000.00000 109 D30 0.01017 -0.00406 0.000001000.00000 110 D31 -0.00329 0.00912 0.000001000.00000 111 D32 0.04092 -0.01968 0.000001000.00000 112 D33 0.03419 -0.02193 0.000001000.00000 113 D34 0.02073 -0.00875 0.000001000.00000 114 D35 0.14875 -0.12991 0.000001000.00000 115 D36 0.14390 -0.08604 0.000001000.00000 116 D37 0.14954 -0.08798 0.000001000.00000 117 D38 -0.00568 -0.00661 0.000001000.00000 118 D39 -0.01053 0.03727 0.000001000.00000 119 D40 -0.00488 0.03532 0.000001000.00000 120 D41 0.04310 -0.07263 0.000001000.00000 121 D42 0.03826 -0.02875 0.000001000.00000 122 D43 0.04390 -0.03070 0.000001000.00000 123 D44 0.01590 0.01450 0.000001000.00000 124 D45 0.03410 0.01396 0.000001000.00000 125 D46 0.02980 -0.00400 0.000001000.00000 126 D47 0.01816 0.00599 0.000001000.00000 127 D48 0.03636 0.00546 0.000001000.00000 128 D49 0.03206 -0.01251 0.000001000.00000 129 D50 0.01293 0.03224 0.000001000.00000 130 D51 0.03113 0.03171 0.000001000.00000 131 D52 0.02682 0.01375 0.000001000.00000 132 D53 -0.02674 0.02262 0.000001000.00000 133 D54 -0.00714 -0.03247 0.000001000.00000 134 D55 -0.00922 -0.02919 0.000001000.00000 135 D56 -0.00503 0.03863 0.000001000.00000 136 D57 0.01458 -0.01646 0.000001000.00000 137 D58 0.01249 -0.01318 0.000001000.00000 138 D59 -0.01371 0.04681 0.000001000.00000 139 D60 0.00590 -0.00829 0.000001000.00000 140 D61 0.00381 -0.00500 0.000001000.00000 141 D62 0.04606 -0.09018 0.000001000.00000 142 D63 0.01680 -0.03011 0.000001000.00000 143 D64 0.01906 -0.05491 0.000001000.00000 144 D65 0.04066 -0.00514 0.000001000.00000 145 D66 0.16942 -0.06713 0.000001000.00000 146 D67 0.05613 -0.01345 0.000001000.00000 147 D68 -0.03254 0.00159 0.000001000.00000 148 D69 -0.23381 0.10919 0.000001000.00000 149 D70 -0.05267 0.00668 0.000001000.00000 150 D71 0.13059 -0.12673 0.000001000.00000 151 D72 0.12618 -0.13576 0.000001000.00000 152 D73 -0.07067 -0.01913 0.000001000.00000 153 D74 0.11047 -0.12164 0.000001000.00000 154 D75 -0.02680 0.00128 0.000001000.00000 155 D76 -0.03122 -0.00776 0.000001000.00000 156 D77 -0.22807 0.10888 0.000001000.00000 157 D78 -0.04693 0.00636 0.000001000.00000 158 D79 -0.02241 -0.01475 0.000001000.00000 159 D80 -0.00997 0.00017 0.000001000.00000 160 D81 -0.18447 0.09940 0.000001000.00000 161 D82 -0.17203 0.11432 0.000001000.00000 162 D83 -0.01972 -0.03033 0.000001000.00000 163 D84 -0.00728 -0.01541 0.000001000.00000 164 D85 0.06886 0.01473 0.000001000.00000 165 D86 0.07242 0.01022 0.000001000.00000 166 D87 0.09757 0.02733 0.000001000.00000 167 D88 0.10113 0.02282 0.000001000.00000 168 D89 0.08363 0.00941 0.000001000.00000 169 D90 0.08720 0.00490 0.000001000.00000 170 D91 0.25609 -0.09758 0.000001000.00000 171 D92 0.25966 -0.10210 0.000001000.00000 172 D93 0.06186 0.01903 0.000001000.00000 173 D94 0.07144 0.03068 0.000001000.00000 174 D95 -0.09199 -0.01397 0.000001000.00000 175 D96 -0.08967 -0.01760 0.000001000.00000 RFO step: Lambda0=1.871326704D-06 Lambda=-1.95828725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.07572157 RMS(Int)= 0.00261218 Iteration 2 RMS(Cart)= 0.00306202 RMS(Int)= 0.00123251 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00123251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 -0.00024 0.00000 0.00006 0.00006 2.07804 R2 2.64807 -0.00479 0.00000 -0.02298 -0.02321 2.62486 R3 2.64146 -0.00478 0.00000 -0.00498 -0.00544 2.63602 R4 2.07714 -0.00022 0.00000 0.00149 0.00149 2.07863 R5 2.63536 -0.00188 0.00000 -0.00416 -0.00391 2.63144 R6 2.08344 -0.00007 0.00000 0.00222 0.00222 2.08566 R7 2.81703 -0.00075 0.00000 0.00139 0.00249 2.81952 R8 4.09741 -0.00002 0.00000 -0.08304 -0.08307 4.01434 R9 2.08202 -0.00040 0.00000 -0.00054 -0.00054 2.08148 R10 2.83405 -0.00694 0.00000 -0.04907 -0.04700 2.78705 R11 4.10824 0.00041 0.00000 0.07614 0.07507 4.18331 R12 2.12767 0.00007 0.00000 0.00050 0.00050 2.12818 R13 2.12430 0.00016 0.00000 -0.00022 -0.00022 2.12408 R14 2.87272 0.00082 0.00000 0.00336 0.00401 2.87673 R15 2.12349 0.00017 0.00000 0.00811 0.01084 2.13433 R16 2.12881 -0.00037 0.00000 -0.00085 -0.00085 2.12796 R17 5.58219 -0.00123 0.00000 -0.13809 -0.13975 5.44244 R18 2.06415 -0.00009 0.00000 0.00160 0.00160 2.06576 R19 2.66314 0.00255 0.00000 0.00205 0.00121 2.66436 R20 2.81634 -0.00012 0.00000 -0.00587 -0.00580 2.81053 R21 2.06545 -0.00011 0.00000 -0.00212 -0.00212 2.06333 R22 2.81224 0.00147 0.00000 -0.00289 -0.00309 2.80915 R23 2.30264 0.00665 0.00000 0.00931 0.00931 2.31196 R24 2.30477 0.00357 0.00000 0.00738 0.00738 2.31215 R25 2.64379 0.01017 0.00000 0.05704 0.05725 2.70104 R26 2.65425 0.00609 0.00000 0.02448 0.02456 2.67882 A1 2.09766 -0.00009 0.00000 0.00659 0.00678 2.10444 A2 2.10501 -0.00032 0.00000 0.00102 0.00135 2.10636 A3 2.06456 0.00049 0.00000 -0.00525 -0.00598 2.05857 A4 2.10296 -0.00072 0.00000 -0.00544 -0.00562 2.09734 A5 2.05692 0.00122 0.00000 0.01543 0.01551 2.07244 A6 2.11197 -0.00048 0.00000 -0.00945 -0.00947 2.10250 A7 2.09859 0.00005 0.00000 0.00796 0.00764 2.10622 A8 2.10181 -0.00082 0.00000 -0.02127 -0.02060 2.08121 A9 1.60373 0.00057 0.00000 -0.03278 -0.03253 1.57120 A10 2.01485 0.00067 0.00000 -0.00165 -0.00265 2.01220 A11 1.71779 -0.00069 0.00000 0.00410 0.00559 1.72338 A12 1.73892 0.00033 0.00000 0.06840 0.06640 1.80531 A13 2.11045 0.00034 0.00000 -0.00947 -0.01005 2.10041 A14 2.08112 -0.00050 0.00000 0.00064 0.00114 2.08226 A15 1.62085 -0.00024 0.00000 0.00407 0.00366 1.62451 A16 2.02597 -0.00011 0.00000 0.00974 0.01002 2.03599 A17 1.69213 -0.00042 0.00000 0.02192 0.02344 1.71557 A18 1.74075 0.00142 0.00000 -0.02943 -0.03097 1.70978 A19 1.87688 0.00008 0.00000 -0.01135 -0.01120 1.86568 A20 1.92400 0.00019 0.00000 -0.00020 0.00020 1.92420 A21 1.98470 -0.00072 0.00000 0.00380 0.00290 1.98760 A22 1.85110 -0.00015 0.00000 0.00910 0.00897 1.86007 A23 1.90658 0.00004 0.00000 -0.00272 -0.00175 1.90483 A24 1.91535 0.00058 0.00000 0.00150 0.00107 1.91641 A25 1.97612 0.00007 0.00000 0.00441 0.00278 1.97890 A26 1.92256 0.00007 0.00000 -0.01854 -0.01724 1.90531 A27 1.86642 -0.00008 0.00000 0.02113 0.02084 1.88726 A28 1.92975 0.00032 0.00000 0.00386 0.00359 1.93334 A29 1.90324 -0.00020 0.00000 0.00456 0.00557 1.90880 A30 1.86101 -0.00023 0.00000 -0.01585 -0.01614 1.84487 A31 1.27891 -0.00003 0.00000 0.04587 0.04501 1.32392 A32 1.59268 0.00020 0.00000 0.06478 0.06814 1.66082 A33 1.85527 -0.00060 0.00000 0.01753 0.01313 1.86840 A34 1.72451 -0.00012 0.00000 -0.07688 -0.07614 1.64837 A35 2.20073 -0.00045 0.00000 -0.02573 -0.02654 2.17419 A36 2.10340 -0.00104 0.00000 0.00500 0.00576 2.10916 A37 1.86430 0.00168 0.00000 0.01200 0.01231 1.87661 A38 1.89443 -0.00103 0.00000 -0.02823 -0.03092 1.86351 A39 1.54410 0.00107 0.00000 -0.04713 -0.04472 1.49938 A40 1.76147 -0.00098 0.00000 0.04685 0.04652 1.80799 A41 1.80116 0.00034 0.00000 0.07043 0.06900 1.87017 A42 2.15698 -0.00023 0.00000 -0.09877 -0.09921 2.05777 A43 1.00094 0.00023 0.00000 0.00602 0.01020 1.01114 A44 2.19693 -0.00063 0.00000 0.01337 0.01316 2.21009 A45 1.86211 0.00178 0.00000 0.00834 0.00810 1.87021 A46 2.09878 -0.00083 0.00000 -0.00325 -0.00326 2.09552 A47 1.88516 -0.00057 0.00000 -0.00689 -0.00740 1.87776 A48 2.36011 -0.00216 0.00000 -0.01759 -0.01784 2.34227 A49 1.90615 -0.00162 0.00000 -0.01162 -0.01239 1.89376 A50 2.01691 0.00378 0.00000 0.02952 0.02911 2.04602 A51 2.36026 -0.00129 0.00000 -0.02382 -0.02359 2.33667 A52 1.90647 -0.00128 0.00000 -0.00241 -0.00309 1.90337 A53 2.01625 0.00257 0.00000 0.02668 0.02690 2.04315 D1 0.00499 -0.00039 0.00000 -0.00845 -0.00850 -0.00351 D2 -2.97703 -0.00047 0.00000 -0.01139 -0.01062 -2.98764 D3 2.95675 0.00005 0.00000 0.00551 0.00473 2.96148 D4 -0.02526 -0.00003 0.00000 0.00256 0.00261 -0.02266 D5 -0.01320 0.00032 0.00000 -0.01101 -0.01119 -0.02440 D6 -2.74966 0.00046 0.00000 0.03198 0.03139 -2.71827 D7 1.74757 -0.00013 0.00000 -0.02473 -0.02326 1.72431 D8 -2.96413 -0.00014 0.00000 -0.02564 -0.02505 -2.98918 D9 0.58259 0.00000 0.00000 0.01734 0.01754 0.60013 D10 -1.20336 -0.00060 0.00000 -0.03936 -0.03711 -1.24048 D11 2.93541 0.00015 0.00000 -0.00221 -0.00313 2.93228 D12 -0.60230 -0.00067 0.00000 0.00261 0.00233 -0.59997 D13 1.19249 0.00074 0.00000 -0.02903 -0.03124 1.16126 D14 -0.04574 0.00009 0.00000 -0.00557 -0.00564 -0.05138 D15 2.69974 -0.00073 0.00000 -0.00075 -0.00018 2.69956 D16 -1.78866 0.00068 0.00000 -0.03239 -0.03374 -1.82240 D17 1.63064 -0.00053 0.00000 -0.06463 -0.06403 1.56661 D18 -2.64198 -0.00056 0.00000 -0.06025 -0.05952 -2.70150 D19 -0.48264 -0.00018 0.00000 -0.05562 -0.05581 -0.53845 D20 -1.12431 -0.00027 0.00000 -0.02603 -0.02625 -1.15056 D21 0.88625 -0.00031 0.00000 -0.02165 -0.02174 0.86452 D22 3.04559 0.00007 0.00000 -0.01702 -0.01803 3.02756 D23 -2.94290 0.00014 0.00000 -0.06676 -0.06823 -3.01112 D24 -0.93233 0.00011 0.00000 -0.06237 -0.06371 -0.99604 D25 1.22701 0.00049 0.00000 -0.05774 -0.06000 1.16700 D26 -1.12771 -0.00024 0.00000 0.12242 0.12090 -1.00681 D27 1.11222 -0.00080 0.00000 0.12461 0.12515 1.23737 D28 3.04092 0.00080 0.00000 0.11391 0.11384 -3.12843 D29 0.98324 -0.00017 0.00000 0.12475 0.12323 1.10648 D30 -3.06001 -0.00073 0.00000 0.12694 0.12748 -2.93253 D31 -1.13131 0.00087 0.00000 0.11624 0.11617 -1.01514 D32 3.03839 0.00043 0.00000 0.14168 0.14084 -3.10396 D33 -1.00487 -0.00013 0.00000 0.14387 0.14509 -0.85978 D34 0.92384 0.00147 0.00000 0.13317 0.13377 1.05761 D35 0.65219 -0.00025 0.00000 -0.04364 -0.04361 0.60858 D36 2.82303 0.00028 0.00000 -0.04960 -0.05007 2.77297 D37 -1.44440 0.00001 0.00000 -0.06618 -0.06671 -1.51111 D38 -2.86682 -0.00092 0.00000 -0.04320 -0.04273 -2.90955 D39 -0.69598 -0.00039 0.00000 -0.04916 -0.04918 -0.74516 D40 1.31977 -0.00067 0.00000 -0.06574 -0.06583 1.25395 D41 -1.07347 -0.00068 0.00000 -0.03112 -0.02991 -1.10337 D42 1.09737 -0.00015 0.00000 -0.03708 -0.03636 1.06102 D43 3.11313 -0.00042 0.00000 -0.05366 -0.05300 3.06012 D44 -0.96384 0.00073 0.00000 0.12546 0.12315 -0.84069 D45 1.26221 0.00025 0.00000 0.11458 0.11536 1.37757 D46 -2.91717 -0.00046 0.00000 0.10532 0.10529 -2.81188 D47 -3.08666 0.00049 0.00000 0.13144 0.12935 -2.95730 D48 -0.86060 0.00000 0.00000 0.12056 0.12155 -0.73904 D49 1.24320 -0.00070 0.00000 0.11130 0.11149 1.35469 D50 1.13613 0.00039 0.00000 0.12238 0.12041 1.25654 D51 -2.92100 -0.00009 0.00000 0.11150 0.11262 -2.80839 D52 -0.81720 -0.00080 0.00000 0.10224 0.10255 -0.71465 D53 -0.11252 0.00002 0.00000 0.06192 0.06233 -0.05019 D54 -2.27945 -0.00038 0.00000 0.08010 0.08021 -2.19924 D55 1.96295 -0.00017 0.00000 0.09440 0.09443 2.05738 D56 -2.20911 0.00035 0.00000 0.07583 0.07593 -2.13318 D57 1.90715 -0.00004 0.00000 0.09401 0.09381 2.00096 D58 -0.13364 0.00017 0.00000 0.10831 0.10803 -0.02561 D59 2.05151 0.00019 0.00000 0.06559 0.06554 2.11705 D60 -0.11541 -0.00020 0.00000 0.08377 0.08342 -0.03199 D61 -2.15620 0.00000 0.00000 0.09807 0.09764 -2.05856 D62 -0.73972 -0.00001 0.00000 -0.01419 -0.01518 -0.75490 D63 1.45760 0.00036 0.00000 -0.01921 -0.02150 1.43610 D64 -2.75888 0.00017 0.00000 -0.02097 -0.02238 -2.78126 D65 -1.15962 0.00069 0.00000 0.08791 0.08973 -1.06989 D66 1.48342 -0.00040 0.00000 0.07508 0.07260 1.55601 D67 -2.93187 -0.00125 0.00000 0.12000 0.11943 -2.81243 D68 -0.08907 0.00083 0.00000 -0.13495 -0.13362 -0.22269 D69 -1.86923 0.00056 0.00000 -0.05601 -0.05582 -1.92505 D70 1.79615 0.00008 0.00000 -0.08991 -0.09061 1.70553 D71 1.72552 0.00038 0.00000 -0.04688 -0.04580 1.67972 D72 2.57304 -0.00084 0.00000 -0.02372 -0.02815 2.54489 D73 -0.05464 0.00012 0.00000 0.03206 0.03200 -0.02264 D74 -2.67245 -0.00036 0.00000 -0.00184 -0.00279 -2.67524 D75 -1.91773 0.00056 0.00000 -0.06085 -0.05861 -1.97634 D76 -1.07021 -0.00067 0.00000 -0.03769 -0.04096 -1.11117 D77 2.58529 0.00029 0.00000 0.01809 0.01919 2.60448 D78 -0.03252 -0.00019 0.00000 -0.01581 -0.01560 -0.04811 D79 1.25444 0.00004 0.00000 -0.07452 -0.07108 1.18336 D80 -1.89397 0.00017 0.00000 -0.01349 -0.00989 -1.90386 D81 -0.43365 0.00011 0.00000 -0.10522 -0.10582 -0.53947 D82 2.70112 0.00024 0.00000 -0.04418 -0.04463 2.65649 D83 -3.10729 -0.00020 0.00000 -0.08137 -0.08229 3.09361 D84 0.02748 -0.00006 0.00000 -0.02033 -0.02110 0.00638 D85 -1.11193 -0.00095 0.00000 0.01155 0.00989 -1.10204 D86 2.00574 -0.00069 0.00000 0.03738 0.03529 2.04104 D87 -1.42798 -0.00065 0.00000 0.10221 0.10207 -1.32591 D88 1.68970 -0.00038 0.00000 0.12805 0.12748 1.81717 D89 -3.08988 -0.00002 0.00000 0.02051 0.02151 -3.06838 D90 0.02779 0.00024 0.00000 0.04634 0.04692 0.07470 D91 0.54006 -0.00048 0.00000 -0.01681 -0.01616 0.52390 D92 -2.62545 -0.00021 0.00000 0.00902 0.00925 -2.61621 D93 -0.00996 0.00022 0.00000 0.04948 0.05019 0.04022 D94 3.12630 0.00030 0.00000 0.09697 0.09934 -3.05755 D95 -0.01052 -0.00027 0.00000 -0.05914 -0.05973 -0.07025 D96 3.11241 -0.00011 0.00000 -0.03967 -0.03986 3.07254 Item Value Threshold Converged? Maximum Force 0.010168 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.370827 0.001800 NO RMS Displacement 0.075341 0.001200 NO Predicted change in Energy=-1.564968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214253 -0.829717 0.265380 2 1 0 -1.936294 -1.328502 -0.397267 3 6 0 -0.817080 0.478559 0.020358 4 1 0 -1.221107 1.026276 -0.843753 5 6 0 -0.518135 -1.553867 1.233277 6 1 0 -0.697533 -2.634869 1.365076 7 6 0 0.231516 1.010826 0.766144 8 1 0 0.698603 1.963020 0.468830 9 6 0 0.010115 -0.844261 2.434756 10 1 0 -0.799503 -0.877608 3.216863 11 1 0 0.889547 -1.400516 2.859714 12 6 0 0.393697 0.605839 2.174991 13 1 0 1.458205 0.802467 2.497152 14 1 0 -0.246398 1.280835 2.809569 15 6 0 1.166064 -1.661019 -0.056928 16 1 0 0.631421 -2.148912 -0.876133 17 6 0 1.720008 -0.366119 -0.122076 18 1 0 1.709884 0.304148 -0.983943 19 8 0 1.923581 -3.591670 1.337606 20 8 0 3.612756 0.556428 1.217612 21 8 0 3.031754 -1.614784 1.399571 22 6 0 1.990030 -2.453165 0.894681 23 6 0 2.852181 -0.324620 0.840348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099650 0.000000 3 C 1.389017 2.166223 0.000000 4 H 2.162159 2.501164 1.099963 0.000000 5 C 1.394919 2.172703 2.385644 3.386054 0.000000 6 H 2.175984 2.519321 3.393522 4.307788 1.103685 7 C 2.393451 3.394905 1.392501 2.168437 2.712534 8 H 3.391134 4.304291 2.168420 2.507120 3.799121 9 C 2.491081 3.470353 2.874617 3.970320 1.492025 10 H 2.980867 3.815434 3.472340 4.504567 2.114500 11 H 3.388563 4.312596 3.808601 4.905084 2.156474 12 C 2.879747 3.973292 2.474798 3.449228 2.526380 13 H 3.845370 4.943816 3.378809 4.288409 3.324998 14 H 3.444427 4.466340 2.957875 3.789673 3.254854 15 C 2.541821 3.138634 2.918325 3.679569 2.124296 16 H 2.539654 2.737799 3.131365 3.676238 2.474907 17 C 2.995820 3.790839 2.677794 3.333128 2.873501 18 H 3.375950 4.037865 2.724809 3.021892 3.651349 19 O 4.315560 4.798995 5.080662 5.997735 3.182060 20 O 5.111572 6.078878 4.589436 5.276004 4.638734 21 O 4.464448 5.290755 4.593238 5.485848 3.554304 22 C 3.646784 4.283692 4.152024 5.043814 2.685940 23 C 4.137825 5.046678 3.844600 4.610075 3.608943 6 7 8 9 10 6 H 0.000000 7 C 3.809585 0.000000 8 H 4.888050 1.101472 0.000000 9 C 2.202557 2.504922 3.495670 0.000000 10 H 2.554894 3.261166 4.226721 1.126182 0.000000 11 H 2.505273 3.260461 4.131121 1.124015 1.803851 12 C 3.514105 1.474845 2.201339 1.522302 2.170216 13 H 4.212373 2.131800 2.457228 2.193758 2.904803 14 H 4.197955 2.115867 2.614854 2.173090 2.265103 15 C 2.538399 2.947809 3.691693 2.865623 3.898063 16 H 2.650526 3.583425 4.326826 3.612495 4.518448 17 C 3.633641 2.213712 2.611001 3.112835 4.214033 18 H 4.466695 2.397451 2.425922 3.986924 5.033919 19 O 2.790423 4.936864 5.754122 3.523258 4.279361 20 O 5.365139 3.441378 3.321364 4.052455 5.051880 21 O 3.866438 3.890552 4.371562 3.285668 4.304011 22 C 2.734461 3.886917 4.620802 2.980010 3.956817 23 C 4.267675 2.942245 3.163735 3.299924 4.391858 11 12 13 14 15 11 H 0.000000 12 C 2.177194 0.000000 13 H 2.303901 1.129437 0.000000 14 H 2.912478 1.126068 1.797807 0.000000 15 C 2.941279 3.273631 3.560539 4.343542 0.000000 16 H 3.818805 4.117587 4.557770 5.110590 1.093151 17 C 3.263543 2.824946 2.880016 3.895350 1.409916 18 H 4.283985 3.435438 3.525576 4.378549 2.239861 19 O 2.861328 4.545421 4.568323 5.533245 2.499195 20 O 3.733898 3.358774 2.517906 4.236999 3.539467 21 O 2.601342 3.534373 3.086073 4.595540 2.367346 22 C 2.486058 3.680350 3.667410 4.755119 1.487271 23 C 3.014518 2.948079 2.441003 4.007057 2.331106 16 17 18 19 20 16 H 0.000000 17 C 2.220805 0.000000 18 H 2.681829 1.091868 0.000000 19 O 2.941406 3.546307 4.540116 0.000000 20 O 4.537730 2.495667 2.920857 4.480450 0.000000 21 O 3.350480 2.365428 3.333283 2.267149 2.254958 22 C 2.252591 2.337192 3.348205 1.223435 3.434410 23 C 3.347555 1.486539 2.242371 3.432664 1.223540 21 22 23 21 O 0.000000 22 C 1.429330 0.000000 23 C 1.417568 2.297163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123847 -1.055626 -0.522057 2 1 0 -2.606403 -1.828928 -1.137178 3 6 0 -2.369852 0.290806 -0.758639 4 1 0 -3.049399 0.594615 -1.568476 5 6 0 -1.096370 -1.387116 0.361236 6 1 0 -0.766596 -2.434339 0.473898 7 6 0 -1.603298 1.239662 -0.086982 8 1 0 -1.634039 2.297449 -0.392567 9 6 0 -0.832194 -0.505788 1.535804 10 1 0 -1.470564 -0.887383 2.381472 11 1 0 0.236423 -0.610542 1.868212 12 6 0 -1.154374 0.961600 1.290086 13 1 0 -0.262748 1.612760 1.528039 14 1 0 -1.967881 1.288689 1.996661 15 6 0 0.339564 -0.748409 -1.068023 16 1 0 0.005536 -1.430315 -1.854414 17 6 0 0.255348 0.657200 -1.138977 18 1 0 -0.126673 1.245506 -1.975716 19 8 0 1.993394 -2.130126 0.197550 20 8 0 1.655331 2.335608 0.065742 21 8 0 2.113402 0.133640 0.228053 22 6 0 1.509768 -1.084314 -0.213762 23 6 0 1.332809 1.205236 -0.273799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2112402 0.8941058 0.6797322 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 470.9060188240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.024154 0.002675 -0.010494 Ang= 3.03 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) = -0.474203634165E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 -0.005699863 -0.004378964 -0.000013487 2 1 -0.000480371 -0.000058228 0.000076952 3 6 -0.000589682 0.008754120 -0.005540650 4 1 0.000142762 0.000122489 -0.000440540 5 6 -0.002112942 -0.001506468 0.002151967 6 1 0.000638629 -0.000052137 -0.000930043 7 6 -0.001287731 0.000789311 -0.007998080 8 1 0.000496908 0.000130575 -0.000050746 9 6 0.000899208 -0.000375931 0.000845341 10 1 0.000414341 0.000074281 0.000252811 11 1 0.000075823 -0.000322363 -0.000443612 12 6 0.006481067 -0.001413241 0.009523824 13 1 -0.002293845 -0.002015832 0.001149349 14 1 -0.000795227 -0.000088100 -0.000179152 15 6 0.005438808 -0.000903398 0.000362678 16 1 -0.000888468 -0.001380474 0.000995631 17 6 -0.001189957 0.002488973 0.001488998 18 1 -0.000244073 -0.000554287 -0.000500332 19 8 0.005137684 0.009745035 -0.003180434 20 8 -0.002240406 -0.007712116 -0.000485532 21 8 -0.012663713 -0.002755976 -0.005462818 22 6 0.008370566 0.005033345 0.008090732 23 6 0.002390482 -0.003620614 0.000287144 ------------------------------------------------------------------- Cartesian Forces: Max 0.012663713 RMS 0.003817674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016895659 RMS 0.002356189 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10714 0.00132 0.00167 0.00788 0.00894 Eigenvalues --- 0.01114 0.01201 0.01498 0.01711 0.01821 Eigenvalues --- 0.02181 0.02432 0.02544 0.02891 0.03107 Eigenvalues --- 0.03482 0.03585 0.03733 0.04031 0.04391 Eigenvalues --- 0.04423 0.04738 0.04995 0.05291 0.05425 Eigenvalues --- 0.06589 0.06874 0.07660 0.08377 0.09038 Eigenvalues --- 0.09891 0.10152 0.10811 0.11014 0.11579 Eigenvalues --- 0.13112 0.14323 0.15141 0.15359 0.22781 Eigenvalues --- 0.24154 0.27900 0.29170 0.30837 0.32657 Eigenvalues --- 0.33724 0.35210 0.36270 0.38017 0.39327 Eigenvalues --- 0.39919 0.40105 0.40152 0.40748 0.41259 Eigenvalues --- 0.42348 0.42697 0.44541 0.45295 0.54049 Eigenvalues --- 0.61392 0.95601 0.969581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.52148 0.50058 -0.17558 0.17087 -0.15051 D9 R19 D72 D35 D71 1 -0.14647 -0.14200 -0.13567 -0.13118 -0.12109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00545 -0.00038 0.00098 -0.10714 2 R2 -0.04710 0.17087 0.00107 0.00132 3 R3 0.07261 -0.15051 -0.00170 0.00167 4 R4 -0.00551 0.00069 -0.00115 0.00788 5 R5 0.05373 -0.17558 0.00220 0.00894 6 R6 -0.00620 -0.00369 0.00162 0.01114 7 R7 0.00782 -0.03144 0.00034 0.01201 8 R8 -0.22283 0.52148 -0.00081 0.01498 9 R9 -0.00579 0.00150 -0.00043 0.01711 10 R10 0.02887 -0.03960 -0.00002 0.01821 11 R11 -0.25504 0.50058 0.00069 0.02181 12 R12 -0.01034 0.00481 0.00040 0.02432 13 R13 -0.00994 0.00071 0.00005 0.02544 14 R14 0.01025 0.01829 -0.00029 0.02891 15 R15 0.00511 0.00768 -0.00147 0.03107 16 R16 -0.01031 0.00247 -0.00015 0.03482 17 R17 0.08413 0.02669 0.00108 0.03585 18 R18 -0.00426 -0.01737 0.00029 0.03733 19 R19 0.05037 -0.14200 0.00026 0.04031 20 R20 0.00899 0.02699 0.00076 0.04391 21 R21 -0.00402 -0.02091 -0.00056 0.04423 22 R22 0.00609 0.02274 0.00052 0.04738 23 R23 0.00643 -0.00200 -0.00031 0.04995 24 R24 0.00641 -0.00001 0.00144 0.05291 25 R25 0.00195 0.00530 0.00066 0.05425 26 R26 0.00994 -0.00420 0.00016 0.06589 27 A1 0.00824 -0.04555 -0.00006 0.06874 28 A2 0.00644 0.02386 -0.00054 0.07660 29 A3 -0.01155 0.02658 0.00095 0.08377 30 A4 0.01609 -0.03778 -0.00082 0.09038 31 A5 -0.03050 0.00811 0.00110 0.09891 32 A6 0.01659 0.03111 0.00075 0.10152 33 A7 -0.01610 0.01238 0.00214 0.10811 34 A8 -0.04776 0.02838 -0.00191 0.11014 35 A9 0.06763 -0.01549 0.00128 0.11579 36 A10 -0.00456 0.01851 0.00072 0.13112 37 A11 0.02614 -0.02945 -0.00243 0.14323 38 A12 0.06319 -0.09320 -0.00333 0.15141 39 A13 -0.01499 0.01179 0.00471 0.15359 40 A14 -0.02578 0.03322 -0.00528 0.22781 41 A15 0.06113 -0.00647 0.00282 0.24154 42 A16 -0.01479 -0.00079 0.00566 0.27900 43 A17 0.01222 -0.00721 -0.00470 0.29170 44 A18 0.07254 -0.10303 -0.01497 0.30837 45 A19 -0.01281 -0.00242 -0.00202 0.32657 46 A20 0.01993 0.00246 -0.00039 0.33724 47 A21 -0.01526 0.00699 -0.00299 0.35210 48 A22 0.00465 -0.00424 0.00300 0.36270 49 A23 0.00720 -0.02386 0.00547 0.38017 50 A24 -0.00275 0.01914 0.00767 0.39327 51 A25 -0.02736 0.03497 -0.00142 0.39919 52 A26 -0.01142 0.02589 -0.00082 0.40105 53 A27 0.02892 -0.04510 -0.00022 0.40152 54 A28 0.01903 -0.00284 0.00055 0.40748 55 A29 -0.00440 -0.02555 0.00083 0.41259 56 A30 -0.00277 0.00968 -0.00195 0.42348 57 A31 -0.05760 0.07340 0.00352 0.42697 58 A32 0.13613 -0.10213 -0.00461 0.44541 59 A33 0.00494 -0.01895 0.00319 0.45295 60 A34 0.00636 0.00359 0.01335 0.54049 61 A35 -0.06143 0.04321 0.00065 0.61392 62 A36 -0.00560 0.00720 -0.01197 0.95601 63 A37 -0.01458 0.01500 -0.00987 0.96958 64 A38 -0.00494 0.00037 0.000001000.00000 65 A39 0.17563 -0.09056 0.000001000.00000 66 A40 -0.01388 -0.00599 0.000001000.00000 67 A41 0.00246 0.02491 0.000001000.00000 68 A42 0.12731 -0.10169 0.000001000.00000 69 A43 -0.01617 0.00799 0.000001000.00000 70 A44 -0.03928 0.02809 0.000001000.00000 71 A45 -0.00721 0.01979 0.000001000.00000 72 A46 -0.03866 0.00186 0.000001000.00000 73 A47 -0.00592 -0.02219 0.000001000.00000 74 A48 -0.02117 0.00223 0.000001000.00000 75 A49 0.01398 -0.00734 0.000001000.00000 76 A50 0.00695 0.00444 0.000001000.00000 77 A51 -0.01747 -0.00201 0.000001000.00000 78 A52 0.00636 -0.00600 0.000001000.00000 79 A53 0.01110 0.00801 0.000001000.00000 80 D1 -0.08165 0.01457 0.000001000.00000 81 D2 -0.09871 0.00132 0.000001000.00000 82 D3 -0.06121 0.04819 0.000001000.00000 83 D4 -0.07827 0.03494 0.000001000.00000 84 D5 0.03975 0.03463 0.000001000.00000 85 D6 0.21427 -0.12015 0.000001000.00000 86 D7 0.10931 -0.00776 0.000001000.00000 87 D8 0.01910 0.00831 0.000001000.00000 88 D9 0.19362 -0.14647 0.000001000.00000 89 D10 0.08866 -0.03408 0.000001000.00000 90 D11 0.06723 -0.01823 0.000001000.00000 91 D12 -0.09706 0.10979 0.000001000.00000 92 D13 0.01833 -0.00790 0.000001000.00000 93 D14 0.05018 -0.02511 0.000001000.00000 94 D15 -0.11411 0.10292 0.000001000.00000 95 D16 0.00129 -0.01478 0.000001000.00000 96 D17 -0.13647 0.08339 0.000001000.00000 97 D18 -0.12785 0.07830 0.000001000.00000 98 D19 -0.12723 0.11071 0.000001000.00000 99 D20 0.03109 -0.06161 0.000001000.00000 100 D21 0.03971 -0.06671 0.000001000.00000 101 D22 0.04032 -0.03430 0.000001000.00000 102 D23 -0.03344 0.01830 0.000001000.00000 103 D24 -0.02482 0.01320 0.000001000.00000 104 D25 -0.02421 0.04561 0.000001000.00000 105 D26 0.00230 -0.00197 0.000001000.00000 106 D27 -0.00065 -0.00842 0.000001000.00000 107 D28 -0.01296 0.00515 0.000001000.00000 108 D29 0.00054 0.00508 0.000001000.00000 109 D30 -0.00242 -0.00137 0.000001000.00000 110 D31 -0.01472 0.01220 0.000001000.00000 111 D32 0.02435 -0.01415 0.000001000.00000 112 D33 0.02140 -0.02060 0.000001000.00000 113 D34 0.00909 -0.00703 0.000001000.00000 114 D35 0.14992 -0.13118 0.000001000.00000 115 D36 0.14659 -0.09043 0.000001000.00000 116 D37 0.15278 -0.08956 0.000001000.00000 117 D38 -0.00835 -0.00537 0.000001000.00000 118 D39 -0.01168 0.03538 0.000001000.00000 119 D40 -0.00549 0.03625 0.000001000.00000 120 D41 0.04166 -0.07050 0.000001000.00000 121 D42 0.03833 -0.02976 0.000001000.00000 122 D43 0.04453 -0.02889 0.000001000.00000 123 D44 0.00424 0.01856 0.000001000.00000 124 D45 0.01903 0.01888 0.000001000.00000 125 D46 0.02017 -0.00107 0.000001000.00000 126 D47 0.00529 0.00892 0.000001000.00000 127 D48 0.02008 0.00924 0.000001000.00000 128 D49 0.02122 -0.01072 0.000001000.00000 129 D50 0.00016 0.03641 0.000001000.00000 130 D51 0.01495 0.03674 0.000001000.00000 131 D52 0.01609 0.01678 0.000001000.00000 132 D53 -0.02914 0.02672 0.000001000.00000 133 D54 -0.00855 -0.03084 0.000001000.00000 134 D55 -0.01356 -0.02577 0.000001000.00000 135 D56 -0.00805 0.04204 0.000001000.00000 136 D57 0.01253 -0.01552 0.000001000.00000 137 D58 0.00752 -0.01045 0.000001000.00000 138 D59 -0.01624 0.05002 0.000001000.00000 139 D60 0.00434 -0.00754 0.000001000.00000 140 D61 -0.00067 -0.00247 0.000001000.00000 141 D62 0.04763 -0.08847 0.000001000.00000 142 D63 0.01781 -0.02730 0.000001000.00000 143 D64 0.02094 -0.05358 0.000001000.00000 144 D65 0.02901 0.00099 0.000001000.00000 145 D66 0.15588 -0.06321 0.000001000.00000 146 D67 0.04239 -0.00985 0.000001000.00000 147 D68 -0.02208 0.00711 0.000001000.00000 148 D69 -0.23235 0.11410 0.000001000.00000 149 D70 -0.04316 0.00912 0.000001000.00000 150 D71 0.12970 -0.12109 0.000001000.00000 151 D72 0.12666 -0.13567 0.000001000.00000 152 D73 -0.08057 -0.01410 0.000001000.00000 153 D74 0.10862 -0.11908 0.000001000.00000 154 D75 -0.02561 0.00471 0.000001000.00000 155 D76 -0.02865 -0.00987 0.000001000.00000 156 D77 -0.23588 0.11170 0.000001000.00000 157 D78 -0.04670 0.00673 0.000001000.00000 158 D79 -0.01698 -0.01655 0.000001000.00000 159 D80 -0.01157 -0.00032 0.000001000.00000 160 D81 -0.18019 0.10023 0.000001000.00000 161 D82 -0.17477 0.11646 0.000001000.00000 162 D83 -0.01223 -0.03255 0.000001000.00000 163 D84 -0.00682 -0.01632 0.000001000.00000 164 D85 0.07136 0.01474 0.000001000.00000 165 D86 0.07170 0.01127 0.000001000.00000 166 D87 0.08957 0.02914 0.000001000.00000 167 D88 0.08992 0.02567 0.000001000.00000 168 D89 0.08573 0.00920 0.000001000.00000 169 D90 0.08608 0.00573 0.000001000.00000 170 D91 0.26109 -0.09585 0.000001000.00000 171 D92 0.26143 -0.09932 0.000001000.00000 172 D93 0.06009 0.01941 0.000001000.00000 173 D94 0.06552 0.03250 0.000001000.00000 174 D95 -0.08991 -0.01375 0.000001000.00000 175 D96 -0.08960 -0.01655 0.000001000.00000 RFO step: Lambda0=8.960696388D-06 Lambda=-4.03921802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04602058 RMS(Int)= 0.00095088 Iteration 2 RMS(Cart)= 0.00115162 RMS(Int)= 0.00043819 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00043819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07804 0.00030 0.00000 -0.00041 -0.00041 2.07763 R2 2.62486 0.00823 0.00000 0.01387 0.01403 2.63889 R3 2.63602 0.00541 0.00000 0.00261 0.00260 2.63861 R4 2.07863 0.00035 0.00000 -0.00088 -0.00088 2.07775 R5 2.63144 0.00326 0.00000 0.00410 0.00426 2.63570 R6 2.08566 -0.00016 0.00000 -0.00141 -0.00141 2.08425 R7 2.81952 0.00112 0.00000 -0.00094 -0.00059 2.81893 R8 4.01434 0.00240 0.00000 0.04901 0.04897 4.06331 R9 2.08148 0.00034 0.00000 0.00065 0.00065 2.08213 R10 2.78705 0.00948 0.00000 0.02838 0.02873 2.81578 R11 4.18331 -0.00011 0.00000 -0.05414 -0.05470 4.12861 R12 2.12818 -0.00012 0.00000 -0.00013 -0.00013 2.12805 R13 2.12408 0.00005 0.00000 -0.00013 -0.00013 2.12395 R14 2.87673 -0.00094 0.00000 -0.00246 -0.00225 2.87448 R15 2.13433 -0.00237 0.00000 -0.01031 -0.00938 2.12494 R16 2.12796 0.00030 0.00000 -0.00022 -0.00022 2.12774 R17 5.44244 0.00050 0.00000 0.00932 0.00899 5.45143 R18 2.06576 0.00030 0.00000 -0.00056 -0.00056 2.06520 R19 2.66436 -0.00168 0.00000 0.00253 0.00211 2.66646 R20 2.81053 -0.00024 0.00000 0.00148 0.00156 2.81210 R21 2.06333 0.00006 0.00000 0.00129 0.00129 2.06462 R22 2.80915 -0.00160 0.00000 0.00259 0.00250 2.81165 R23 2.31196 -0.01050 0.00000 -0.00600 -0.00600 2.30596 R24 2.31215 -0.00710 0.00000 -0.00649 -0.00649 2.30567 R25 2.70104 -0.01690 0.00000 -0.04181 -0.04176 2.65929 R26 2.67882 -0.00871 0.00000 -0.01540 -0.01544 2.66337 A1 2.10444 0.00027 0.00000 -0.00111 -0.00107 2.10337 A2 2.10636 0.00041 0.00000 0.00122 0.00132 2.10768 A3 2.05857 -0.00077 0.00000 0.00010 -0.00008 2.05849 A4 2.09734 0.00125 0.00000 0.00421 0.00416 2.10150 A5 2.07244 -0.00230 0.00000 -0.00857 -0.00856 2.06387 A6 2.10250 0.00101 0.00000 0.00420 0.00420 2.10670 A7 2.10622 -0.00013 0.00000 0.00016 0.00024 2.10647 A8 2.08121 0.00125 0.00000 0.00769 0.00793 2.08914 A9 1.57120 0.00098 0.00000 0.02349 0.02351 1.59472 A10 2.01220 -0.00092 0.00000 0.00193 0.00137 2.01357 A11 1.72338 0.00049 0.00000 -0.01469 -0.01424 1.70914 A12 1.80531 -0.00189 0.00000 -0.03212 -0.03282 1.77250 A13 2.10041 -0.00081 0.00000 -0.00142 -0.00150 2.09891 A14 2.08226 0.00104 0.00000 0.00462 0.00484 2.08710 A15 1.62451 0.00176 0.00000 0.00600 0.00581 1.63032 A16 2.03599 -0.00011 0.00000 -0.00736 -0.00747 2.02852 A17 1.71557 0.00017 0.00000 -0.00731 -0.00682 1.70875 A18 1.70978 -0.00227 0.00000 0.01260 0.01198 1.72177 A19 1.86568 -0.00026 0.00000 0.00348 0.00346 1.86914 A20 1.92420 -0.00067 0.00000 -0.00336 -0.00329 1.92090 A21 1.98760 0.00142 0.00000 -0.00136 -0.00142 1.98619 A22 1.86007 0.00021 0.00000 -0.00114 -0.00115 1.85892 A23 1.90483 -0.00020 0.00000 -0.00260 -0.00232 1.90251 A24 1.91641 -0.00055 0.00000 0.00490 0.00466 1.92107 A25 1.97890 -0.00064 0.00000 -0.00274 -0.00297 1.97592 A26 1.90531 0.00092 0.00000 0.01048 0.01069 1.91600 A27 1.88726 0.00001 0.00000 -0.00834 -0.00844 1.87882 A28 1.93334 -0.00048 0.00000 -0.00465 -0.00486 1.92848 A29 1.90880 0.00025 0.00000 -0.00128 -0.00101 1.90780 A30 1.84487 -0.00001 0.00000 0.00709 0.00714 1.85201 A31 1.32392 0.00041 0.00000 -0.00390 -0.00450 1.31943 A32 1.66082 -0.00140 0.00000 -0.05163 -0.05033 1.61049 A33 1.86840 0.00056 0.00000 0.00181 0.00006 1.86846 A34 1.64837 0.00172 0.00000 0.04576 0.04598 1.69435 A35 2.17419 0.00106 0.00000 0.01539 0.01503 2.18922 A36 2.10916 0.00130 0.00000 -0.00259 -0.00223 2.10693 A37 1.87661 -0.00266 0.00000 -0.00666 -0.00660 1.87001 A38 1.86351 0.00106 0.00000 0.01172 0.01090 1.87441 A39 1.49938 -0.00120 0.00000 0.02671 0.02727 1.52666 A40 1.80799 0.00212 0.00000 -0.01728 -0.01736 1.79063 A41 1.87017 -0.00125 0.00000 -0.04955 -0.05039 1.81978 A42 2.05777 0.00092 0.00000 0.06747 0.06755 2.12532 A43 1.01114 0.00042 0.00000 -0.00998 -0.00842 1.00272 A44 2.21009 0.00113 0.00000 -0.00319 -0.00330 2.20678 A45 1.87021 -0.00306 0.00000 -0.00741 -0.00758 1.86263 A46 2.09552 0.00126 0.00000 -0.00112 -0.00106 2.09446 A47 1.87776 0.00194 0.00000 0.00705 0.00670 1.88446 A48 2.34227 0.00342 0.00000 0.01175 0.01159 2.35387 A49 1.89376 0.00259 0.00000 0.00830 0.00795 1.90171 A50 2.04602 -0.00597 0.00000 -0.01829 -0.01847 2.02755 A51 2.33667 0.00367 0.00000 0.01936 0.01952 2.35619 A52 1.90337 0.00126 0.00000 0.00217 0.00182 1.90519 A53 2.04315 -0.00493 0.00000 -0.02152 -0.02135 2.02179 D1 -0.00351 0.00022 0.00000 -0.00535 -0.00537 -0.00888 D2 -2.98764 0.00040 0.00000 -0.00461 -0.00434 -2.99199 D3 2.96148 -0.00032 0.00000 -0.00391 -0.00415 2.95733 D4 -0.02266 -0.00013 0.00000 -0.00318 -0.00312 -0.02578 D5 -0.02440 0.00012 0.00000 0.03327 0.03318 0.00879 D6 -2.71827 -0.00014 0.00000 0.00799 0.00782 -2.71045 D7 1.72431 0.00128 0.00000 0.03030 0.03079 1.75510 D8 -2.98918 0.00068 0.00000 0.03209 0.03221 -2.95697 D9 0.60013 0.00041 0.00000 0.00680 0.00685 0.60698 D10 -1.24048 0.00183 0.00000 0.02911 0.02982 -1.21066 D11 2.93228 0.00031 0.00000 0.01827 0.01795 2.95023 D12 -0.59997 0.00062 0.00000 0.00459 0.00451 -0.59546 D13 1.16126 -0.00082 0.00000 0.02343 0.02267 1.18393 D14 -0.05138 0.00047 0.00000 0.01901 0.01899 -0.03239 D15 2.69956 0.00079 0.00000 0.00534 0.00555 2.70512 D16 -1.82240 -0.00065 0.00000 0.02417 0.02371 -1.79868 D17 1.56661 -0.00003 0.00000 -0.00716 -0.00700 1.55961 D18 -2.70150 -0.00027 0.00000 -0.00831 -0.00814 -2.70964 D19 -0.53845 -0.00047 0.00000 -0.00548 -0.00561 -0.54406 D20 -1.15056 -0.00044 0.00000 -0.03059 -0.03067 -1.18123 D21 0.86452 -0.00069 0.00000 -0.03174 -0.03181 0.83271 D22 3.02756 -0.00088 0.00000 -0.02890 -0.02928 2.99828 D23 -3.01112 0.00041 0.00000 0.00402 0.00359 -3.00754 D24 -0.99604 0.00016 0.00000 0.00287 0.00244 -0.99360 D25 1.16700 -0.00004 0.00000 0.00570 0.00497 1.17198 D26 -1.00681 -0.00057 0.00000 -0.06763 -0.06826 -1.07507 D27 1.23737 0.00016 0.00000 -0.07393 -0.07406 1.16330 D28 -3.12843 -0.00196 0.00000 -0.06446 -0.06438 3.09038 D29 1.10648 -0.00048 0.00000 -0.06461 -0.06528 1.04120 D30 -2.93253 0.00025 0.00000 -0.07092 -0.07108 -3.00361 D31 -1.01514 -0.00186 0.00000 -0.06145 -0.06140 -1.07654 D32 -3.10396 -0.00187 0.00000 -0.07763 -0.07794 3.10129 D33 -0.85978 -0.00114 0.00000 -0.08394 -0.08374 -0.94352 D34 1.05761 -0.00326 0.00000 -0.07447 -0.07406 0.98355 D35 0.60858 0.00054 0.00000 -0.00184 -0.00188 0.60669 D36 2.77297 0.00016 0.00000 -0.00191 -0.00225 2.77071 D37 -1.51111 0.00063 0.00000 0.00745 0.00718 -1.50393 D38 -2.90955 0.00067 0.00000 -0.01383 -0.01362 -2.92317 D39 -0.74516 0.00030 0.00000 -0.01391 -0.01399 -0.75915 D40 1.25395 0.00076 0.00000 -0.00454 -0.00455 1.24939 D41 -1.10337 -0.00041 0.00000 -0.01726 -0.01692 -1.12029 D42 1.06102 -0.00079 0.00000 -0.01733 -0.01729 1.04373 D43 3.06012 -0.00032 0.00000 -0.00796 -0.00785 3.05227 D44 -0.84069 -0.00165 0.00000 -0.07154 -0.07204 -0.91273 D45 1.37757 -0.00069 0.00000 -0.06464 -0.06444 1.31313 D46 -2.81188 0.00044 0.00000 -0.06042 -0.06029 -2.87218 D47 -2.95730 -0.00120 0.00000 -0.07019 -0.07064 -3.02794 D48 -0.73904 -0.00025 0.00000 -0.06329 -0.06304 -0.80208 D49 1.35469 0.00089 0.00000 -0.05908 -0.05888 1.29580 D50 1.25654 -0.00057 0.00000 -0.06386 -0.06410 1.19244 D51 -2.80839 0.00038 0.00000 -0.05696 -0.05650 -2.86489 D52 -0.71465 0.00151 0.00000 -0.05274 -0.05235 -0.76701 D53 -0.05019 0.00020 0.00000 0.00378 0.00383 -0.04636 D54 -2.19924 -0.00017 0.00000 -0.00443 -0.00431 -2.20355 D55 2.05738 -0.00004 0.00000 -0.00961 -0.00959 2.04779 D56 -2.13318 -0.00025 0.00000 0.00206 0.00198 -2.13119 D57 2.00096 -0.00062 0.00000 -0.00614 -0.00616 1.99481 D58 -0.02561 -0.00048 0.00000 -0.01132 -0.01143 -0.03704 D59 2.11705 -0.00007 0.00000 0.00216 0.00207 2.11912 D60 -0.03199 -0.00044 0.00000 -0.00605 -0.00607 -0.03807 D61 -2.05856 -0.00030 0.00000 -0.01122 -0.01135 -2.06991 D62 -0.75490 0.00032 0.00000 0.02364 0.02323 -0.73167 D63 1.43610 -0.00017 0.00000 0.02438 0.02365 1.45976 D64 -2.78126 -0.00013 0.00000 0.02455 0.02405 -2.75721 D65 -1.06989 -0.00210 0.00000 -0.07103 -0.06985 -1.13975 D66 1.55601 -0.00050 0.00000 -0.05212 -0.05253 1.50349 D67 -2.81243 0.00076 0.00000 -0.08897 -0.08916 -2.90160 D68 -0.22269 -0.00004 0.00000 0.07972 0.08003 -0.14266 D69 -1.92505 0.00023 0.00000 0.03677 0.03687 -1.88818 D70 1.70553 0.00150 0.00000 0.06206 0.06179 1.76733 D71 1.67972 -0.00085 0.00000 0.02078 0.02102 1.70074 D72 2.54489 0.00102 0.00000 0.02406 0.02240 2.56729 D73 -0.02264 -0.00057 0.00000 -0.02216 -0.02215 -0.04479 D74 -2.67524 0.00069 0.00000 0.00312 0.00278 -2.67246 D75 -1.97634 -0.00119 0.00000 0.03061 0.03129 -1.94505 D76 -1.11117 0.00069 0.00000 0.03389 0.03267 -1.07850 D77 2.60448 -0.00091 0.00000 -0.01233 -0.01187 2.59261 D78 -0.04811 0.00035 0.00000 0.01295 0.01305 -0.03507 D79 1.18336 0.00044 0.00000 0.04029 0.04162 1.22498 D80 -1.90386 -0.00036 0.00000 -0.00148 -0.00014 -1.90401 D81 -0.53947 0.00081 0.00000 0.07332 0.07306 -0.46641 D82 2.65649 0.00000 0.00000 0.03155 0.03129 2.68778 D83 3.09361 0.00115 0.00000 0.05750 0.05718 -3.13240 D84 0.00638 0.00035 0.00000 0.01573 0.01541 0.02179 D85 -1.10204 0.00017 0.00000 -0.02780 -0.02818 -1.13022 D86 2.04104 0.00013 0.00000 -0.03481 -0.03536 2.00568 D87 -1.32591 -0.00036 0.00000 -0.08754 -0.08793 -1.41384 D88 1.81717 -0.00040 0.00000 -0.09455 -0.09511 1.72206 D89 -3.06838 -0.00074 0.00000 -0.03047 -0.03000 -3.09838 D90 0.07470 -0.00078 0.00000 -0.03748 -0.03719 0.03752 D91 0.52390 0.00035 0.00000 -0.00664 -0.00643 0.51747 D92 -2.61621 0.00031 0.00000 -0.01365 -0.01361 -2.62982 D93 0.04022 -0.00073 0.00000 -0.03859 -0.03835 0.00187 D94 -3.05755 -0.00165 0.00000 -0.07316 -0.07223 -3.12977 D95 -0.07025 0.00081 0.00000 0.04653 0.04637 -0.02388 D96 3.07254 0.00077 0.00000 0.04082 0.04069 3.11324 Item Value Threshold Converged? Maximum Force 0.016896 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.240349 0.001800 NO RMS Displacement 0.046114 0.001200 NO Predicted change in Energy=-2.406426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245824 -0.799858 0.254220 2 1 0 -1.983022 -1.273307 -0.409958 3 6 0 -0.808220 0.504070 0.012725 4 1 0 -1.190479 1.068581 -0.849889 5 6 0 -0.570316 -1.548377 1.220164 6 1 0 -0.758893 -2.629724 1.327867 7 6 0 0.255589 0.994313 0.769894 8 1 0 0.745171 1.941343 0.491600 9 6 0 -0.024979 -0.870882 2.432114 10 1 0 -0.837126 -0.883660 3.212106 11 1 0 0.831517 -1.464554 2.853094 12 6 0 0.406283 0.567498 2.189527 13 1 0 1.469337 0.721213 2.522280 14 1 0 -0.221630 1.256062 2.821489 15 6 0 1.177528 -1.674845 -0.025811 16 1 0 0.633959 -2.209252 -0.808932 17 6 0 1.700864 -0.369297 -0.138375 18 1 0 1.671171 0.267476 -1.025673 19 8 0 2.050768 -3.544195 1.391402 20 8 0 3.634594 0.588206 1.131886 21 8 0 3.039421 -1.542664 1.413419 22 6 0 2.038185 -2.410675 0.939724 23 6 0 2.855160 -0.288702 0.796955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099432 0.000000 3 C 1.396440 2.172071 0.000000 4 H 2.170987 2.511197 1.099499 0.000000 5 C 1.396295 2.174558 2.393125 3.393847 0.000000 6 H 2.176748 2.521587 3.398926 4.313509 1.102938 7 C 2.395665 3.397873 1.394752 2.172631 2.711114 8 H 3.396261 4.311591 2.169815 2.511582 3.799928 9 C 2.497744 3.474659 2.890918 3.986409 1.491715 10 H 2.987163 3.818933 3.487502 4.520609 2.116806 11 H 3.392832 4.313434 3.825168 4.921110 2.153746 12 C 2.888690 3.981793 2.493494 3.469695 2.523953 13 H 3.850954 4.949234 3.395922 4.308922 3.317639 14 H 3.444800 4.465699 2.966266 3.801689 3.248184 15 C 2.591651 3.209031 2.948279 3.716578 2.150210 16 H 2.578812 2.807804 3.180741 3.751592 2.450360 17 C 3.003745 3.802895 2.661034 3.306601 2.897260 18 H 3.359492 4.013259 2.698449 2.976862 3.655868 19 O 4.437577 4.967222 5.144221 6.066859 3.298893 20 O 5.149320 6.115564 4.582379 5.238274 4.717419 21 O 4.500980 5.349972 4.577707 5.461979 3.614911 22 C 3.721473 4.391509 4.178168 5.072693 2.761608 23 C 4.168202 5.082726 3.829342 4.574004 3.674204 6 7 8 9 10 6 H 0.000000 7 C 3.804492 0.000000 8 H 4.884281 1.101817 0.000000 9 C 2.202615 2.514090 3.502476 0.000000 10 H 2.570062 3.268824 4.229120 1.126114 0.000000 11 H 2.492657 3.273750 4.145388 1.123946 1.802969 12 C 3.510317 1.490046 2.210260 1.521110 2.167393 13 H 4.197667 2.149098 2.477255 2.185378 2.893311 14 H 4.197486 2.122567 2.613942 2.171215 2.260492 15 C 2.548326 2.933859 3.678514 2.851978 3.894729 16 H 2.585101 3.591474 4.350998 3.567886 4.482190 17 C 3.648260 2.184767 2.578619 3.136485 4.234582 18 H 4.454002 2.399214 2.441603 4.016103 5.057216 19 O 2.955417 4.920061 5.710110 3.540962 4.328204 20 O 5.449423 3.422519 3.254184 4.148736 5.146842 21 O 3.951734 3.821007 4.272193 3.298421 4.324023 22 C 2.832363 3.847134 4.562101 2.975708 3.970253 23 C 4.338621 2.899074 3.085190 3.362720 4.451956 11 12 13 14 15 11 H 0.000000 12 C 2.179536 0.000000 13 H 2.300832 1.124471 0.000000 14 H 2.917510 1.125953 1.798598 0.000000 15 C 2.907239 3.245096 3.509846 4.319141 0.000000 16 H 3.742197 4.093035 4.514693 5.091207 1.092857 17 C 3.302156 2.823589 2.884771 3.885688 1.411030 18 H 4.330102 3.468064 3.582539 4.400074 2.239647 19 O 2.819224 4.499706 4.450916 5.500128 2.503099 20 O 3.877322 3.397208 2.576670 4.262775 3.535369 21 O 2.636969 3.462447 2.969828 4.522165 2.357011 22 C 2.451974 3.618650 3.554827 4.700294 1.488097 23 C 3.115360 2.944374 2.432526 3.993954 2.326540 16 17 18 19 20 16 H 0.000000 17 C 2.230104 0.000000 18 H 2.693875 1.092548 0.000000 19 O 2.937837 3.541557 4.529369 0.000000 20 O 4.538320 2.503934 2.934784 4.433124 0.000000 21 O 3.342070 2.361480 3.331349 2.232498 2.230268 22 C 2.251715 2.333089 3.342152 1.220261 3.402754 23 C 3.346807 1.487863 2.243466 3.405679 1.220108 21 22 23 21 O 0.000000 22 C 1.407233 0.000000 23 C 1.409397 2.278290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211639 -0.945773 -0.566107 2 1 0 -2.750599 -1.654688 -1.210864 3 6 0 -2.363267 0.430961 -0.744029 4 1 0 -3.017485 0.820891 -1.537031 5 6 0 -1.206766 -1.387212 0.297028 6 1 0 -0.930753 -2.454161 0.340717 7 6 0 -1.525542 1.285462 -0.027525 8 1 0 -1.488674 2.359473 -0.270718 9 6 0 -0.875590 -0.591016 1.514242 10 1 0 -1.539014 -0.963879 2.344287 11 1 0 0.182097 -0.797114 1.833734 12 6 0 -1.087532 0.905733 1.345133 13 1 0 -0.152506 1.468780 1.615579 14 1 0 -1.880678 1.253105 2.064871 15 6 0 0.322383 -0.741069 -1.069577 16 1 0 -0.026442 -1.421904 -1.850039 17 6 0 0.259736 0.667486 -1.124839 18 1 0 -0.105177 1.268532 -1.961046 19 8 0 2.001746 -2.139970 0.150392 20 8 0 1.746060 2.285160 0.076684 21 8 0 2.092791 0.088586 0.246791 22 6 0 1.490545 -1.095130 -0.218418 23 6 0 1.361748 1.179018 -0.265978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216006 0.8814789 0.6760837 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 470.6433720115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.016691 -0.001081 0.015039 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497944305030E-01 A.U. after 15 cycles NFock= 14 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 0.000168864 0.001040773 0.000063163 2 1 -0.000039179 0.000033312 0.000041319 3 6 -0.000584971 0.000178671 0.000343439 4 1 0.000009650 -0.000102755 -0.000021379 5 6 -0.000484820 0.000236783 -0.000055362 6 1 -0.000086898 0.000086822 -0.000628515 7 6 0.000145544 -0.001541114 0.000294163 8 1 0.000271507 -0.000093937 0.000358803 9 6 -0.000371453 -0.000618371 -0.000304640 10 1 0.000192004 -0.000210826 0.000237125 11 1 0.000160940 0.000040580 -0.000104720 12 6 0.001054621 0.000730579 -0.001538215 13 1 -0.000245341 -0.000719976 0.000503638 14 1 -0.000303897 -0.000013061 -0.000294113 15 6 0.000403904 -0.000361012 0.000201764 16 1 0.000017843 -0.000579068 0.000422753 17 6 -0.000783758 0.001586100 0.000215552 18 1 -0.000340773 -0.000556991 -0.000291411 19 8 0.000046920 -0.000996324 -0.000192889 20 8 0.001289897 0.001140016 -0.000293127 21 8 0.000575668 0.000066122 0.001535137 22 6 -0.000793911 0.000162908 0.000186478 23 6 -0.000302360 0.000490769 -0.000678963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586100 RMS 0.000585193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562896 RMS 0.000308063 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10738 0.00017 0.00232 0.00790 0.00877 Eigenvalues --- 0.01136 0.01203 0.01504 0.01713 0.01818 Eigenvalues --- 0.02179 0.02430 0.02546 0.02892 0.03102 Eigenvalues --- 0.03472 0.03581 0.03733 0.04031 0.04394 Eigenvalues --- 0.04425 0.04741 0.04997 0.05287 0.05431 Eigenvalues --- 0.06591 0.06880 0.07660 0.08409 0.09062 Eigenvalues --- 0.09916 0.10176 0.10813 0.11031 0.11599 Eigenvalues --- 0.13150 0.14369 0.15161 0.15384 0.22789 Eigenvalues --- 0.24197 0.27917 0.29168 0.30921 0.32714 Eigenvalues --- 0.33840 0.35197 0.36251 0.38027 0.39354 Eigenvalues --- 0.39916 0.40107 0.40152 0.40743 0.41259 Eigenvalues --- 0.42358 0.42717 0.44553 0.45306 0.54100 Eigenvalues --- 0.61418 0.95615 0.970071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.51992 0.50393 -0.17416 0.17005 -0.15297 D9 R19 D72 D35 D71 1 -0.14714 -0.14184 -0.13712 -0.13005 -0.12448 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00509 -0.00037 -0.00047 -0.10738 2 R2 -0.04804 0.17005 -0.00188 0.00017 3 R3 0.07187 -0.15297 0.00044 0.00232 4 R4 -0.00510 0.00069 -0.00031 0.00790 5 R5 0.05243 -0.17416 0.00060 0.00877 6 R6 -0.00569 -0.00365 0.00030 0.01136 7 R7 0.00610 -0.02888 0.00010 0.01203 8 R8 -0.22367 0.51992 -0.00011 0.01504 9 R9 -0.00550 0.00148 -0.00003 0.01713 10 R10 0.02573 -0.04077 0.00010 0.01818 11 R11 -0.24551 0.50393 0.00014 0.02179 12 R12 -0.00970 0.00480 0.00009 0.02430 13 R13 -0.00932 0.00072 0.00014 0.02546 14 R14 0.01062 0.01897 -0.00021 0.02892 15 R15 0.00602 0.00854 -0.00026 0.03102 16 R16 -0.00967 0.00249 -0.00007 0.03472 17 R17 0.09401 0.02673 0.00024 0.03581 18 R18 -0.00395 -0.01738 -0.00008 0.03733 19 R19 0.05001 -0.14184 0.00017 0.04031 20 R20 0.00826 0.02681 0.00030 0.04394 21 R21 -0.00390 -0.02090 -0.00007 0.04425 22 R22 0.00572 0.02314 0.00006 0.04741 23 R23 0.00659 -0.00207 0.00018 0.04997 24 R24 0.00662 -0.00010 0.00048 0.05287 25 R25 0.00502 0.00498 -0.00014 0.05431 26 R26 0.01067 -0.00427 -0.00001 0.06591 27 A1 0.00784 -0.04440 -0.00022 0.06880 28 A2 0.00621 0.02463 -0.00003 0.07660 29 A3 -0.01105 0.02448 -0.00010 0.08409 30 A4 0.01582 -0.03886 -0.00060 0.09062 31 A5 -0.02966 0.00987 0.00005 0.09916 32 A6 0.01595 0.03051 0.00042 0.10176 33 A7 -0.01493 0.01218 0.00031 0.10813 34 A8 -0.04805 0.02905 -0.00025 0.11031 35 A9 0.06460 -0.01725 0.00026 0.11599 36 A10 -0.00146 0.01433 0.00066 0.13150 37 A11 0.02642 -0.02843 -0.00075 0.14369 38 A12 0.06608 -0.09173 -0.00012 0.15161 39 A13 -0.01446 0.01111 -0.00006 0.15384 40 A14 -0.02737 0.03396 0.00035 0.22789 41 A15 0.05933 -0.00545 -0.00056 0.24197 42 A16 -0.01450 0.00050 -0.00053 0.27917 43 A17 0.01099 -0.00741 0.00028 0.29168 44 A18 0.07306 -0.10402 0.00133 0.30921 45 A19 -0.01233 -0.00388 -0.00015 0.32714 46 A20 0.02000 0.00288 -0.00044 0.33840 47 A21 -0.01596 0.00879 -0.00013 0.35197 48 A22 0.00422 -0.00403 -0.00034 0.36251 49 A23 0.00696 -0.02326 -0.00003 0.38027 50 A24 -0.00198 0.01755 -0.00095 0.39354 51 A25 -0.02558 0.03193 0.00039 0.39916 52 A26 -0.01153 0.02558 -0.00021 0.40107 53 A27 0.02845 -0.04365 0.00015 0.40152 54 A28 0.01808 -0.00002 0.00003 0.40743 55 A29 -0.00436 -0.02530 0.00002 0.41259 56 A30 -0.00340 0.00840 0.00017 0.42358 57 A31 -0.05855 0.07310 -0.00046 0.42717 58 A32 0.13957 -0.09808 0.00019 0.44553 59 A33 0.00528 -0.01895 -0.00026 0.45306 60 A34 0.00040 0.00036 -0.00086 0.54100 61 A35 -0.05981 0.03976 0.00044 0.61418 62 A36 -0.00596 0.00749 0.00085 0.95615 63 A37 -0.01358 0.01607 0.00189 0.97007 64 A38 -0.00579 0.00024 0.000001000.00000 65 A39 0.17364 -0.09305 0.000001000.00000 66 A40 -0.01423 -0.00384 0.000001000.00000 67 A41 0.00955 0.02510 0.000001000.00000 68 A42 0.12033 -0.10431 0.000001000.00000 69 A43 -0.01704 0.00888 0.000001000.00000 70 A44 -0.04367 0.03203 0.000001000.00000 71 A45 -0.00569 0.01861 0.000001000.00000 72 A46 -0.03882 0.00226 0.000001000.00000 73 A47 -0.00490 -0.02231 0.000001000.00000 74 A48 -0.02149 0.00244 0.000001000.00000 75 A49 0.01380 -0.00727 0.000001000.00000 76 A50 0.00760 0.00467 0.000001000.00000 77 A51 -0.01897 -0.00257 0.000001000.00000 78 A52 0.00737 -0.00512 0.000001000.00000 79 A53 0.01160 0.00767 0.000001000.00000 80 D1 -0.07958 0.01417 0.000001000.00000 81 D2 -0.09584 0.00056 0.000001000.00000 82 D3 -0.05993 0.04685 0.000001000.00000 83 D4 -0.07619 0.03324 0.000001000.00000 84 D5 0.03604 0.03262 0.000001000.00000 85 D6 0.21142 -0.12163 0.000001000.00000 86 D7 0.10424 -0.00955 0.000001000.00000 87 D8 0.01618 0.00711 0.000001000.00000 88 D9 0.19156 -0.14714 0.000001000.00000 89 D10 0.08438 -0.03506 0.000001000.00000 90 D11 0.06376 -0.01932 0.000001000.00000 91 D12 -0.09781 0.10888 0.000001000.00000 92 D13 0.01746 -0.00929 0.000001000.00000 93 D14 0.04748 -0.02641 0.000001000.00000 94 D15 -0.11409 0.10179 0.000001000.00000 95 D16 0.00117 -0.01639 0.000001000.00000 96 D17 -0.13324 0.08560 0.000001000.00000 97 D18 -0.12476 0.08018 0.000001000.00000 98 D19 -0.12358 0.11207 0.000001000.00000 99 D20 0.03556 -0.06001 0.000001000.00000 100 D21 0.04404 -0.06543 0.000001000.00000 101 D22 0.04522 -0.03353 0.000001000.00000 102 D23 -0.03042 0.01793 0.000001000.00000 103 D24 -0.02194 0.01250 0.000001000.00000 104 D25 -0.02076 0.04440 0.000001000.00000 105 D26 0.01019 -0.00306 0.000001000.00000 106 D27 0.00566 -0.00681 0.000001000.00000 107 D28 -0.00749 0.00592 0.000001000.00000 108 D29 0.00945 0.00305 0.000001000.00000 109 D30 0.00492 -0.00070 0.000001000.00000 110 D31 -0.00822 0.01203 0.000001000.00000 111 D32 0.03361 -0.01499 0.000001000.00000 112 D33 0.02908 -0.01873 0.000001000.00000 113 D34 0.01593 -0.00601 0.000001000.00000 114 D35 0.15211 -0.13005 0.000001000.00000 115 D36 0.14848 -0.08756 0.000001000.00000 116 D37 0.15400 -0.08817 0.000001000.00000 117 D38 -0.00297 -0.00487 0.000001000.00000 118 D39 -0.00660 0.03761 0.000001000.00000 119 D40 -0.00108 0.03701 0.000001000.00000 120 D41 0.04530 -0.06963 0.000001000.00000 121 D42 0.04167 -0.02715 0.000001000.00000 122 D43 0.04719 -0.02775 0.000001000.00000 123 D44 0.01163 0.01805 0.000001000.00000 124 D45 0.02680 0.01857 0.000001000.00000 125 D46 0.02621 -0.00107 0.000001000.00000 126 D47 0.01293 0.00892 0.000001000.00000 127 D48 0.02810 0.00944 0.000001000.00000 128 D49 0.02752 -0.01020 0.000001000.00000 129 D50 0.00782 0.03509 0.000001000.00000 130 D51 0.02299 0.03562 0.000001000.00000 131 D52 0.02240 0.01598 0.000001000.00000 132 D53 -0.03236 0.02406 0.000001000.00000 133 D54 -0.01226 -0.03291 0.000001000.00000 134 D55 -0.01600 -0.02813 0.000001000.00000 135 D56 -0.01131 0.03963 0.000001000.00000 136 D57 0.00879 -0.01734 0.000001000.00000 137 D58 0.00505 -0.01256 0.000001000.00000 138 D59 -0.01931 0.04803 0.000001000.00000 139 D60 0.00079 -0.00894 0.000001000.00000 140 D61 -0.00295 -0.00415 0.000001000.00000 141 D62 0.04359 -0.08836 0.000001000.00000 142 D63 0.01536 -0.02913 0.000001000.00000 143 D64 0.01778 -0.05442 0.000001000.00000 144 D65 0.03752 0.00029 0.000001000.00000 145 D66 0.16613 -0.06424 0.000001000.00000 146 D67 0.05237 -0.00805 0.000001000.00000 147 D68 -0.02873 0.00121 0.000001000.00000 148 D69 -0.23395 0.10962 0.000001000.00000 149 D70 -0.04983 0.00513 0.000001000.00000 150 D71 0.13057 -0.12448 0.000001000.00000 151 D72 0.12616 -0.13712 0.000001000.00000 152 D73 -0.07465 -0.01607 0.000001000.00000 153 D74 0.10948 -0.12056 0.000001000.00000 154 D75 -0.02597 0.00195 0.000001000.00000 155 D76 -0.03038 -0.01069 0.000001000.00000 156 D77 -0.23119 0.11036 0.000001000.00000 157 D78 -0.04706 0.00587 0.000001000.00000 158 D79 -0.01984 -0.01675 0.000001000.00000 159 D80 -0.00974 0.00018 0.000001000.00000 160 D81 -0.18357 0.09727 0.000001000.00000 161 D82 -0.17348 0.11419 0.000001000.00000 162 D83 -0.01736 -0.03302 0.000001000.00000 163 D84 -0.00727 -0.01610 0.000001000.00000 164 D85 0.07141 0.01600 0.000001000.00000 165 D86 0.07273 0.01206 0.000001000.00000 166 D87 0.09698 0.03153 0.000001000.00000 167 D88 0.09830 0.02759 0.000001000.00000 168 D89 0.08589 0.01048 0.000001000.00000 169 D90 0.08721 0.00654 0.000001000.00000 170 D91 0.25836 -0.09601 0.000001000.00000 171 D92 0.25968 -0.09995 0.000001000.00000 172 D93 0.06178 0.02047 0.000001000.00000 173 D94 0.07000 0.03384 0.000001000.00000 174 D95 -0.09197 -0.01570 0.000001000.00000 175 D96 -0.09105 -0.01882 0.000001000.00000 RFO step: Lambda0=2.095501756D-06 Lambda=-1.87766934D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10108369 RMS(Int)= 0.00440703 Iteration 2 RMS(Cart)= 0.00556805 RMS(Int)= 0.00192603 Iteration 3 RMS(Cart)= 0.00001615 RMS(Int)= 0.00192596 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07763 -0.00001 0.00000 0.00055 0.00055 2.07817 R2 2.63889 -0.00067 0.00000 -0.00414 -0.00352 2.63536 R3 2.63861 0.00006 0.00000 -0.00710 -0.00710 2.63152 R4 2.07775 -0.00004 0.00000 0.00010 0.00010 2.07785 R5 2.63570 -0.00001 0.00000 -0.00458 -0.00401 2.63169 R6 2.08425 -0.00013 0.00000 -0.00259 -0.00259 2.08167 R7 2.81893 -0.00035 0.00000 -0.01109 -0.00930 2.80963 R8 4.06331 -0.00015 0.00000 0.07167 0.07130 4.13460 R9 2.08213 -0.00005 0.00000 0.00105 0.00105 2.08318 R10 2.81578 -0.00081 0.00000 -0.01577 -0.01362 2.80216 R11 4.12861 -0.00039 0.00000 -0.03981 -0.04168 4.08693 R12 2.12805 0.00003 0.00000 -0.00031 -0.00031 2.12774 R13 2.12395 0.00006 0.00000 0.00102 0.00102 2.12497 R14 2.87448 0.00035 0.00000 0.00599 0.00678 2.88126 R15 2.12494 -0.00002 0.00000 -0.00330 0.00091 2.12585 R16 2.12774 0.00000 0.00000 0.00194 0.00194 2.12968 R17 5.45143 -0.00069 0.00000 0.07052 0.06823 5.51966 R18 2.06520 -0.00003 0.00000 -0.00203 -0.00203 2.06317 R19 2.66646 0.00045 0.00000 -0.00279 -0.00462 2.66184 R20 2.81210 0.00039 0.00000 0.00104 0.00085 2.81295 R21 2.06462 -0.00008 0.00000 0.00013 0.00013 2.06475 R22 2.81165 0.00053 0.00000 0.00362 0.00352 2.81518 R23 2.30596 0.00085 0.00000 0.00380 0.00380 2.30976 R24 2.30567 0.00156 0.00000 0.00671 0.00671 2.31238 R25 2.65929 0.00145 0.00000 0.03062 0.03099 2.69027 R26 2.66337 0.00119 0.00000 0.00773 0.00814 2.67151 A1 2.10337 -0.00003 0.00000 -0.00457 -0.00433 2.09904 A2 2.10768 0.00003 0.00000 -0.00137 -0.00088 2.10680 A3 2.05849 -0.00001 0.00000 0.00728 0.00634 2.06483 A4 2.10150 -0.00013 0.00000 -0.00308 -0.00312 2.09838 A5 2.06387 0.00009 0.00000 -0.00210 -0.00256 2.06132 A6 2.10670 0.00003 0.00000 0.00290 0.00308 2.10978 A7 2.10647 -0.00001 0.00000 -0.00831 -0.00830 2.09817 A8 2.08914 -0.00013 0.00000 0.00090 0.00194 2.09107 A9 1.59472 0.00048 0.00000 0.03812 0.03686 1.63157 A10 2.01357 0.00015 0.00000 0.01767 0.01660 2.03018 A11 1.70914 -0.00014 0.00000 -0.00904 -0.00593 1.70321 A12 1.77250 -0.00039 0.00000 -0.05702 -0.05931 1.71319 A13 2.09891 -0.00003 0.00000 0.00994 0.00966 2.10857 A14 2.08710 0.00004 0.00000 -0.00796 -0.00681 2.08029 A15 1.63032 0.00043 0.00000 -0.00266 -0.00359 1.62674 A16 2.02852 -0.00010 0.00000 -0.00649 -0.00703 2.02149 A17 1.70875 -0.00015 0.00000 -0.01838 -0.01586 1.69289 A18 1.72177 -0.00008 0.00000 0.03315 0.03080 1.75257 A19 1.86914 -0.00008 0.00000 0.01085 0.01084 1.87998 A20 1.92090 0.00014 0.00000 0.00742 0.00754 1.92844 A21 1.98619 0.00000 0.00000 -0.00573 -0.00596 1.98023 A22 1.85892 -0.00005 0.00000 -0.01174 -0.01180 1.84713 A23 1.90251 0.00010 0.00000 0.00663 0.00787 1.91038 A24 1.92107 -0.00010 0.00000 -0.00740 -0.00845 1.91262 A25 1.97592 -0.00013 0.00000 0.00835 0.00703 1.98296 A26 1.91600 0.00036 0.00000 0.01784 0.01853 1.93453 A27 1.87882 -0.00014 0.00000 -0.01371 -0.01405 1.86477 A28 1.92848 0.00004 0.00000 -0.00814 -0.00857 1.91991 A29 1.90780 -0.00001 0.00000 -0.01065 -0.00906 1.89873 A30 1.85201 -0.00012 0.00000 0.00581 0.00552 1.85754 A31 1.31943 -0.00018 0.00000 -0.01774 -0.01998 1.29944 A32 1.61049 -0.00021 0.00000 -0.07177 -0.06654 1.54395 A33 1.86846 0.00000 0.00000 0.00692 -0.00039 1.86808 A34 1.69435 0.00014 0.00000 0.05606 0.05690 1.75125 A35 2.18922 0.00002 0.00000 0.01843 0.01786 2.20708 A36 2.10693 -0.00010 0.00000 -0.00475 -0.00458 2.10235 A37 1.87001 0.00012 0.00000 -0.00397 -0.00336 1.86665 A38 1.87441 -0.00015 0.00000 0.01199 0.00653 1.88094 A39 1.52666 0.00031 0.00000 0.04612 0.05041 1.57707 A40 1.79063 -0.00009 0.00000 -0.07459 -0.07429 1.71634 A41 1.81978 -0.00014 0.00000 -0.10974 -0.11113 1.70865 A42 2.12532 0.00042 0.00000 0.12684 0.12497 2.25029 A43 1.00272 -0.00008 0.00000 -0.02269 -0.01371 0.98901 A44 2.20678 -0.00024 0.00000 -0.01845 -0.01777 2.18901 A45 1.86263 0.00026 0.00000 0.01386 0.01335 1.87598 A46 2.09446 -0.00009 0.00000 0.00793 0.00831 2.10277 A47 1.88446 -0.00024 0.00000 -0.00542 -0.00575 1.87871 A48 2.35387 -0.00032 0.00000 -0.00771 -0.00731 2.34655 A49 1.90171 -0.00003 0.00000 0.00158 0.00067 1.90237 A50 2.02755 0.00036 0.00000 0.00629 0.00670 2.03425 A51 2.35619 -0.00032 0.00000 -0.01783 -0.01755 2.33864 A52 1.90519 -0.00011 0.00000 -0.00368 -0.00451 1.90068 A53 2.02179 0.00042 0.00000 0.02162 0.02195 2.04374 D1 -0.00888 -0.00001 0.00000 0.01542 0.01546 0.00658 D2 -2.99199 0.00010 0.00000 0.03124 0.03250 -2.95948 D3 2.95733 -0.00006 0.00000 0.02381 0.02272 2.98005 D4 -0.02578 0.00006 0.00000 0.03963 0.03976 0.01398 D5 0.00879 0.00005 0.00000 0.01485 0.01458 0.02337 D6 -2.71045 -0.00002 0.00000 -0.01721 -0.01807 -2.72853 D7 1.75510 0.00018 0.00000 0.02633 0.02872 1.78381 D8 -2.95697 0.00010 0.00000 0.00677 0.00765 -2.94932 D9 0.60698 0.00003 0.00000 -0.02529 -0.02501 0.58197 D10 -1.21066 0.00022 0.00000 0.01825 0.02178 -1.18888 D11 2.95023 -0.00001 0.00000 -0.01104 -0.01225 2.93797 D12 -0.59546 -0.00026 0.00000 -0.02522 -0.02551 -0.62097 D13 1.18393 -0.00009 0.00000 0.01035 0.00691 1.19084 D14 -0.03239 0.00012 0.00000 0.00540 0.00549 -0.02690 D15 2.70512 -0.00013 0.00000 -0.00879 -0.00777 2.69735 D16 -1.79868 0.00004 0.00000 0.02679 0.02465 -1.77403 D17 1.55961 -0.00001 0.00000 0.01229 0.01311 1.57272 D18 -2.70964 -0.00004 0.00000 0.00819 0.00907 -2.70056 D19 -0.54406 -0.00008 0.00000 -0.00003 -0.00062 -0.54468 D20 -1.18123 -0.00003 0.00000 -0.01229 -0.01265 -1.19388 D21 0.83271 -0.00007 0.00000 -0.01639 -0.01669 0.81602 D22 2.99828 -0.00010 0.00000 -0.02461 -0.02638 2.97190 D23 -3.00754 0.00029 0.00000 0.02323 0.02132 -2.98621 D24 -0.99360 0.00025 0.00000 0.01913 0.01729 -0.97631 D25 1.17198 0.00022 0.00000 0.01092 0.00759 1.17957 D26 -1.07507 -0.00042 0.00000 -0.15980 -0.16130 -1.23637 D27 1.16330 -0.00049 0.00000 -0.16804 -0.16843 0.99488 D28 3.09038 -0.00031 0.00000 -0.14965 -0.15016 2.94022 D29 1.04120 -0.00037 0.00000 -0.16249 -0.16371 0.87748 D30 -3.00361 -0.00044 0.00000 -0.17074 -0.17084 3.10873 D31 -1.07654 -0.00025 0.00000 -0.15235 -0.15257 -1.22911 D32 3.10129 -0.00035 0.00000 -0.16182 -0.16261 2.93868 D33 -0.94352 -0.00042 0.00000 -0.17007 -0.16974 -1.11326 D34 0.98355 -0.00024 0.00000 -0.15168 -0.15147 0.83208 D35 0.60669 0.00013 0.00000 -0.00091 -0.00099 0.60570 D36 2.77071 0.00036 0.00000 0.00804 0.00730 2.77801 D37 -1.50393 0.00033 0.00000 0.01670 0.01564 -1.48829 D38 -2.92317 -0.00009 0.00000 -0.01080 -0.00982 -2.93299 D39 -0.75915 0.00014 0.00000 -0.00185 -0.00153 -0.76068 D40 1.24939 0.00011 0.00000 0.00681 0.00681 1.25621 D41 -1.12029 -0.00034 0.00000 -0.01569 -0.01341 -1.13370 D42 1.04373 -0.00011 0.00000 -0.00674 -0.00512 1.03861 D43 3.05227 -0.00014 0.00000 0.00192 0.00323 3.05550 D44 -0.91273 -0.00011 0.00000 -0.15196 -0.15325 -1.06598 D45 1.31313 -0.00028 0.00000 -0.15272 -0.15144 1.16169 D46 -2.87218 -0.00031 0.00000 -0.13972 -0.13916 -3.01134 D47 -3.02794 -0.00014 0.00000 -0.15875 -0.16007 3.09517 D48 -0.80208 -0.00031 0.00000 -0.15951 -0.15827 -0.96035 D49 1.29580 -0.00034 0.00000 -0.14652 -0.14599 1.14981 D50 1.19244 0.00001 0.00000 -0.15539 -0.15595 1.03649 D51 -2.86489 -0.00016 0.00000 -0.15615 -0.15414 -3.01903 D52 -0.76701 -0.00019 0.00000 -0.14316 -0.14187 -0.90887 D53 -0.04636 0.00002 0.00000 0.01175 0.01216 -0.03420 D54 -2.20355 -0.00039 0.00000 -0.01157 -0.01084 -2.21438 D55 2.04779 -0.00026 0.00000 -0.00763 -0.00736 2.04043 D56 -2.13119 0.00005 0.00000 -0.00298 -0.00329 -2.13448 D57 1.99481 -0.00035 0.00000 -0.02629 -0.02628 1.96853 D58 -0.03704 -0.00023 0.00000 -0.02235 -0.02281 -0.05985 D59 2.11912 0.00012 0.00000 0.01154 0.01119 2.13031 D60 -0.03807 -0.00029 0.00000 -0.01178 -0.01181 -0.04987 D61 -2.06991 -0.00016 0.00000 -0.00784 -0.00834 -2.07825 D62 -0.73167 -0.00003 0.00000 0.02424 0.02231 -0.70937 D63 1.45976 0.00009 0.00000 0.04194 0.03860 1.49835 D64 -2.75721 0.00003 0.00000 0.02830 0.02647 -2.73075 D65 -1.13975 -0.00019 0.00000 -0.12733 -0.12314 -1.26289 D66 1.50349 -0.00023 0.00000 -0.14666 -0.15187 1.35162 D67 -2.90160 -0.00058 0.00000 -0.20676 -0.20738 -3.10898 D68 -0.14266 0.00037 0.00000 0.18235 0.18281 0.04015 D69 -1.88818 0.00019 0.00000 0.12003 0.11927 -1.76891 D70 1.76733 0.00033 0.00000 0.10910 0.10730 1.87462 D71 1.70074 0.00010 0.00000 0.10200 0.10283 1.80357 D72 2.56729 0.00013 0.00000 0.07285 0.06796 2.63525 D73 -0.04479 -0.00009 0.00000 0.03968 0.03929 -0.00550 D74 -2.67246 0.00005 0.00000 0.02876 0.02731 -2.64515 D75 -1.94505 0.00016 0.00000 0.11862 0.12058 -1.82447 D76 -1.07850 0.00020 0.00000 0.08947 0.08572 -0.99278 D77 2.59261 -0.00002 0.00000 0.05630 0.05704 2.64965 D78 -0.03507 0.00012 0.00000 0.04538 0.04507 0.01001 D79 1.22498 0.00009 0.00000 -0.02506 -0.02003 1.20496 D80 -1.90401 -0.00008 0.00000 -0.04233 -0.03607 -1.94008 D81 -0.46641 0.00027 0.00000 0.02614 0.02488 -0.44153 D82 2.68778 0.00010 0.00000 0.00888 0.00883 2.69662 D83 -3.13240 0.00017 0.00000 0.00242 0.00063 -3.13177 D84 0.02179 0.00000 0.00000 -0.01484 -0.01541 0.00638 D85 -1.13022 -0.00029 0.00000 -0.09935 -0.10333 -1.23355 D86 2.00568 -0.00031 0.00000 -0.07501 -0.07966 1.92602 D87 -1.41384 -0.00054 0.00000 -0.23267 -0.23302 -1.64686 D88 1.72206 -0.00056 0.00000 -0.20833 -0.20935 1.51271 D89 -3.09838 -0.00019 0.00000 -0.08643 -0.08451 3.10029 D90 0.03752 -0.00021 0.00000 -0.06209 -0.06084 -0.02332 D91 0.51747 0.00001 0.00000 -0.08702 -0.08645 0.43102 D92 -2.62982 -0.00002 0.00000 -0.06268 -0.06278 -2.69260 D93 0.00187 -0.00014 0.00000 -0.02443 -0.02279 -0.02092 D94 -3.12977 -0.00027 0.00000 -0.03796 -0.03549 3.11793 D95 -0.02388 0.00022 0.00000 0.05323 0.05095 0.02707 D96 3.11324 0.00019 0.00000 0.07223 0.06995 -3.10000 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.520214 0.001800 NO RMS Displacement 0.102594 0.001200 NO Predicted change in Energy=-1.747381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267321 -0.736591 0.224230 2 1 0 -2.008190 -1.152149 -0.474203 3 6 0 -0.776003 0.555636 0.040940 4 1 0 -1.131303 1.168903 -0.799701 5 6 0 -0.654046 -1.547393 1.175890 6 1 0 -0.890383 -2.622252 1.223638 7 6 0 0.313465 0.958392 0.809233 8 1 0 0.857349 1.887996 0.574186 9 6 0 -0.090069 -0.940931 2.410674 10 1 0 -0.901828 -0.934729 3.190915 11 1 0 0.730748 -1.586962 2.827059 12 6 0 0.429683 0.477935 2.207255 13 1 0 1.491908 0.554297 2.569700 14 1 0 -0.176344 1.181544 2.845807 15 6 0 1.204690 -1.710793 0.033315 16 1 0 0.673502 -2.338439 -0.684939 17 6 0 1.671349 -0.399828 -0.185109 18 1 0 1.564747 0.163573 -1.115177 19 8 0 2.150446 -3.417911 1.598289 20 8 0 3.643957 0.728279 0.856600 21 8 0 3.078168 -1.370309 1.446241 22 6 0 2.094726 -2.323328 1.057235 23 6 0 2.859806 -0.196170 0.689752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099721 0.000000 3 C 1.394575 2.167992 0.000000 4 H 2.167450 2.502431 1.099551 0.000000 5 C 1.392538 2.170882 2.392847 3.392491 0.000000 6 H 2.167168 2.508656 3.392762 4.304044 1.101570 7 C 2.390414 3.389937 1.392633 2.172635 2.710991 8 H 3.394871 4.307310 2.174252 2.521785 3.801087 9 C 2.491628 3.470780 2.885456 3.980210 1.486794 10 H 2.995673 3.834631 3.487027 4.516961 2.120631 11 H 3.389709 4.311516 3.824066 4.920916 2.155360 12 C 2.878764 3.973741 2.480450 3.457730 2.517963 13 H 3.844601 4.942467 3.396769 4.314144 3.311333 14 H 3.426679 4.452443 2.935750 3.768532 3.234798 15 C 2.663898 3.300341 3.009967 3.800451 2.187939 16 H 2.675687 2.939926 3.317173 3.946130 2.418848 17 C 2.986092 3.766771 2.636956 3.270092 2.928597 18 H 3.259587 3.861068 2.639967 2.894633 3.619314 19 O 4.556165 5.169444 5.174796 6.128547 3.397415 20 O 5.163951 6.103591 4.497905 5.073519 4.873753 21 O 4.558309 5.441207 4.531971 5.404766 3.746180 22 C 3.809854 4.533308 4.190748 5.104033 2.858654 23 C 4.188309 5.095691 3.768988 4.473348 3.795957 6 7 8 9 10 6 H 0.000000 7 C 3.800262 0.000000 8 H 4.880440 1.102371 0.000000 9 C 2.208257 2.516919 3.503301 0.000000 10 H 2.591919 3.276164 4.231991 1.125952 0.000000 11 H 2.504166 3.274839 4.143284 1.124487 1.795300 12 C 3.510162 1.482838 2.199564 1.524698 2.176264 13 H 4.192572 2.156678 2.482638 2.182578 2.886707 14 H 4.196444 2.106500 2.593811 2.168337 2.263633 15 C 2.576229 2.919054 3.655745 2.814413 3.874290 16 H 2.483738 3.637482 4.413837 3.481220 4.412971 17 C 3.672357 2.162712 2.544262 3.183311 4.278421 18 H 4.388455 2.429155 2.515551 4.048452 5.082586 19 O 3.165451 4.811354 5.556396 3.437340 4.244882 20 O 5.649869 3.338768 3.031483 4.375427 5.373898 21 O 4.167290 3.670451 4.038449 3.339494 4.367377 22 C 3.004651 3.742202 4.415845 2.918244 3.931938 23 C 4.498313 2.798417 2.892567 3.495425 4.577244 11 12 13 14 15 11 H 0.000000 12 C 2.176832 0.000000 13 H 2.287048 1.124953 0.000000 14 H 2.913381 1.126979 1.803535 0.000000 15 C 2.836364 3.180751 3.412678 4.264150 0.000000 16 H 3.591953 4.044280 4.430619 5.057538 1.091782 17 C 3.371523 2.834714 2.920877 3.886020 1.408584 18 H 4.393307 3.525017 3.706249 4.444890 2.227537 19 O 2.622555 4.302264 4.141949 5.303323 2.501569 20 O 4.210682 3.495497 2.756138 4.330946 3.546393 21 O 2.732028 3.318075 2.735414 4.366072 2.371120 22 C 2.352648 3.455718 3.306307 4.543223 1.488548 23 C 3.321938 2.943251 2.443061 3.970500 2.337606 16 17 18 19 20 16 H 0.000000 17 C 2.236904 0.000000 18 H 2.690629 1.092617 0.000000 19 O 2.925705 3.538200 4.531331 0.000000 20 O 4.539241 2.499794 2.920602 4.468956 0.000000 21 O 3.355834 2.362684 3.347252 2.253099 2.252081 22 C 2.248394 2.328629 3.344387 1.222275 3.428218 23 C 3.355445 1.489727 2.250413 3.421730 1.223658 21 22 23 21 O 0.000000 22 C 1.423631 0.000000 23 C 1.413704 2.290238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334553 -0.630930 -0.674665 2 1 0 -2.963680 -1.140917 -1.418639 3 6 0 -2.293071 0.762168 -0.625707 4 1 0 -2.894148 1.358865 -1.326900 5 6 0 -1.417888 -1.346172 0.091701 6 1 0 -1.298473 -2.431187 -0.056418 7 6 0 -1.324437 1.361921 0.175212 8 1 0 -1.123437 2.443473 0.104046 9 6 0 -0.970173 -0.806587 1.402791 10 1 0 -1.672556 -1.196590 2.191665 11 1 0 0.044886 -1.210715 1.668889 12 6 0 -0.943446 0.716984 1.454943 13 1 0 0.067528 1.072633 1.796941 14 1 0 -1.683277 1.066696 2.229821 15 6 0 0.292577 -0.700565 -1.110204 16 1 0 -0.073229 -1.336290 -1.918925 17 6 0 0.301837 0.707865 -1.091582 18 1 0 -0.056121 1.354192 -1.896529 19 8 0 1.858472 -2.244944 0.081732 20 8 0 1.900046 2.223810 0.090200 21 8 0 2.077079 -0.012283 0.291234 22 6 0 1.414543 -1.153448 -0.243103 23 6 0 1.435901 1.136626 -0.225931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2162089 0.8828607 0.6733329 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 470.3864220330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998202 -0.046586 -0.001649 0.037683 Ang= -6.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497882336972E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483571 -0.003797059 0.000314562 2 1 -0.000213515 -0.000032536 0.000127214 3 6 0.000830202 0.002514736 -0.003354976 4 1 0.000173905 0.000242489 -0.000190141 5 6 -0.000946463 -0.000243708 -0.000505083 6 1 0.000401662 -0.000389304 0.000484024 7 6 0.000088553 0.003340008 -0.002701217 8 1 -0.000324833 0.000422152 -0.000393102 9 6 0.001880270 0.001111893 0.002165825 10 1 -0.000361140 0.000693135 -0.000424851 11 1 -0.000600181 -0.000364250 0.000402307 12 6 -0.000535917 -0.002449687 0.006290515 13 1 -0.000606610 -0.000235627 -0.000755717 14 1 0.000539896 0.000080033 0.000622023 15 6 0.002808118 0.001560026 0.001586830 16 1 -0.000001936 0.000051651 -0.000314325 17 6 0.000748900 -0.001674910 -0.000841322 18 1 0.000058155 0.000778420 0.000106616 19 8 0.001851670 0.006537599 -0.001729290 20 8 -0.004378838 -0.007388034 0.001128152 21 8 -0.007292620 -0.002206463 -0.005592128 22 6 0.004963101 0.002801855 0.002387166 23 6 0.002401193 -0.001352420 0.001186918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007388034 RMS 0.002385364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011112966 RMS 0.001571236 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 22 23 24 27 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 --- -0.10663 0.00101 0.00289 0.00774 0.00859 Eigenvalues --- 0.01106 0.01199 0.01448 0.01701 0.01803 Eigenvalues --- 0.02189 0.02407 0.02531 0.02890 0.03085 Eigenvalues --- 0.03473 0.03567 0.03748 0.04041 0.04394 Eigenvalues --- 0.04415 0.04749 0.05019 0.05282 0.05443 Eigenvalues --- 0.06599 0.06872 0.07678 0.08444 0.09086 Eigenvalues --- 0.09946 0.10201 0.10845 0.11092 0.11641 Eigenvalues --- 0.13203 0.14442 0.15234 0.15426 0.22814 Eigenvalues --- 0.24228 0.28043 0.29215 0.31476 0.32823 Eigenvalues --- 0.33998 0.35212 0.36200 0.38075 0.39510 Eigenvalues --- 0.39952 0.40108 0.40156 0.40731 0.41260 Eigenvalues --- 0.42381 0.42769 0.44586 0.45354 0.54465 Eigenvalues --- 0.61488 0.95762 0.975731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51784 0.50569 0.16960 -0.16941 -0.15870 D9 R19 D72 D35 D71 1 -0.14491 -0.14231 -0.13610 -0.13324 -0.12784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00407 -0.00040 0.00117 -0.10663 2 R2 -0.04821 0.16960 0.00015 0.00101 3 R3 0.07069 -0.15870 -0.00078 0.00289 4 R4 -0.00404 0.00062 0.00037 0.00774 5 R5 0.04888 -0.16941 0.00042 0.00859 6 R6 -0.00432 -0.00355 -0.00032 0.01106 7 R7 0.00321 -0.02280 0.00014 0.01199 8 R8 -0.21551 0.51784 -0.00001 0.01448 9 R9 -0.00443 0.00158 0.00014 0.01701 10 R10 0.02376 -0.04345 -0.00017 0.01803 11 R11 -0.22648 0.50569 0.00005 0.02189 12 R12 -0.00766 0.00500 -0.00009 0.02407 13 R13 -0.00746 0.00066 -0.00014 0.02531 14 R14 0.00942 0.01963 0.00042 0.02890 15 R15 0.00632 0.00883 0.00012 0.03085 16 R16 -0.00780 0.00259 0.00012 0.03473 17 R17 0.12310 0.01957 -0.00003 0.03567 18 R18 -0.00298 -0.01705 -0.00040 0.03748 19 R19 0.05036 -0.14231 -0.00049 0.04041 20 R20 0.00679 0.02500 -0.00042 0.04394 21 R21 -0.00310 -0.02075 0.00002 0.04415 22 R22 0.00450 0.02430 0.00025 0.04749 23 R23 0.00494 -0.00271 -0.00056 0.05019 24 R24 0.00475 -0.00149 -0.00050 0.05282 25 R25 0.00025 -0.00099 0.00070 0.05443 26 R26 0.00747 -0.00598 0.00022 0.06599 27 A1 0.00678 -0.04222 0.00023 0.06872 28 A2 0.00534 0.02690 -0.00025 0.07678 29 A3 -0.00978 0.01979 0.00065 0.08444 30 A4 0.01605 -0.04040 0.00080 0.09086 31 A5 -0.02932 0.01373 0.00023 0.09946 32 A6 0.01539 0.02866 -0.00070 0.10201 33 A7 -0.01378 0.01437 0.00007 0.10845 34 A8 -0.04514 0.02922 0.00135 0.11092 35 A9 0.06137 -0.01992 -0.00002 0.11641 36 A10 0.00046 0.00866 -0.00181 0.13203 37 A11 0.02281 -0.02883 0.00151 0.14442 38 A12 0.06953 -0.08995 -0.00087 0.15234 39 A13 -0.01340 0.00815 -0.00228 0.15426 40 A14 -0.02882 0.03598 -0.00272 0.22814 41 A15 0.05707 -0.00337 0.00209 0.24228 42 A16 -0.01421 0.00336 0.00349 0.28043 43 A17 0.00563 -0.00862 -0.00176 0.29215 44 A18 0.07724 -0.10720 -0.00972 0.31476 45 A19 -0.01122 -0.00654 0.00154 0.32823 46 A20 0.01847 0.00306 0.00104 0.33998 47 A21 -0.01648 0.01159 -0.00084 0.35212 48 A22 0.00361 -0.00349 0.00165 0.36200 49 A23 0.00546 -0.02370 0.00148 0.38075 50 A24 0.00129 0.01708 0.00544 0.39510 51 A25 -0.02459 0.02756 -0.00271 0.39952 52 A26 -0.01092 0.02439 0.00019 0.40108 53 A27 0.02741 -0.04155 -0.00082 0.40156 54 A28 0.01812 0.00392 0.00017 0.40731 55 A29 -0.00388 -0.02460 0.00010 0.41260 56 A30 -0.00472 0.00650 -0.00141 0.42381 57 A31 -0.06189 0.07598 0.00261 0.42769 58 A32 0.14342 -0.09515 -0.00146 0.44586 59 A33 0.00593 -0.01665 0.00160 0.45354 60 A34 -0.00923 -0.00217 0.00766 0.54465 61 A35 -0.05511 0.03396 -0.00231 0.61488 62 A36 -0.00626 0.00612 -0.00529 0.95762 63 A37 -0.01314 0.01911 -0.01178 0.97573 64 A38 -0.00514 -0.00146 0.000001000.00000 65 A39 0.17009 -0.09629 0.000001000.00000 66 A40 -0.01497 0.00129 0.000001000.00000 67 A41 0.02386 0.01839 0.000001000.00000 68 A42 0.11089 -0.10521 0.000001000.00000 69 A43 -0.02129 0.00957 0.000001000.00000 70 A44 -0.04464 0.03880 0.000001000.00000 71 A45 -0.00532 0.01360 0.000001000.00000 72 A46 -0.03460 -0.00032 0.000001000.00000 73 A47 -0.00186 -0.02155 0.000001000.00000 74 A48 -0.01793 0.00456 0.000001000.00000 75 A49 0.01402 -0.00811 0.000001000.00000 76 A50 0.00394 0.00359 0.000001000.00000 77 A51 -0.01507 -0.00016 0.000001000.00000 78 A52 0.00883 -0.00266 0.000001000.00000 79 A53 0.00624 0.00291 0.000001000.00000 80 D1 -0.07785 0.01257 0.000001000.00000 81 D2 -0.09276 -0.00310 0.000001000.00000 82 D3 -0.06176 0.04509 0.000001000.00000 83 D4 -0.07667 0.02942 0.000001000.00000 84 D5 0.03317 0.03570 0.000001000.00000 85 D6 0.20424 -0.11916 0.000001000.00000 86 D7 0.09457 -0.00758 0.000001000.00000 87 D8 0.01687 0.00995 0.000001000.00000 88 D9 0.18794 -0.14491 0.000001000.00000 89 D10 0.07827 -0.03333 0.000001000.00000 90 D11 0.05875 -0.01823 0.000001000.00000 91 D12 -0.09857 0.11219 0.000001000.00000 92 D13 0.01918 -0.00735 0.000001000.00000 93 D14 0.04371 -0.02674 0.000001000.00000 94 D15 -0.11360 0.10367 0.000001000.00000 95 D16 0.00414 -0.01586 0.000001000.00000 96 D17 -0.12579 0.08301 0.000001000.00000 97 D18 -0.11805 0.07679 0.000001000.00000 98 D19 -0.11429 0.11014 0.000001000.00000 99 D20 0.04141 -0.06702 0.000001000.00000 100 D21 0.04916 -0.07324 0.000001000.00000 101 D22 0.05291 -0.03989 0.000001000.00000 102 D23 -0.02232 0.01227 0.000001000.00000 103 D24 -0.01458 0.00605 0.000001000.00000 104 D25 -0.01082 0.03940 0.000001000.00000 105 D26 0.02336 -0.00915 0.000001000.00000 106 D27 0.01849 -0.01129 0.000001000.00000 107 D28 0.00231 0.00345 0.000001000.00000 108 D29 0.02455 -0.00269 0.000001000.00000 109 D30 0.01968 -0.00482 0.000001000.00000 110 D31 0.00351 0.00991 0.000001000.00000 111 D32 0.04617 -0.02092 0.000001000.00000 112 D33 0.04130 -0.02305 0.000001000.00000 113 D34 0.02513 -0.00832 0.000001000.00000 114 D35 0.15895 -0.13324 0.000001000.00000 115 D36 0.15569 -0.08772 0.000001000.00000 116 D37 0.15996 -0.09093 0.000001000.00000 117 D38 0.00969 -0.00853 0.000001000.00000 118 D39 0.00643 0.03698 0.000001000.00000 119 D40 0.01070 0.03377 0.000001000.00000 120 D41 0.05356 -0.07529 0.000001000.00000 121 D42 0.05031 -0.02977 0.000001000.00000 122 D43 0.05457 -0.03298 0.000001000.00000 123 D44 0.02344 0.01077 0.000001000.00000 124 D45 0.04355 0.01289 0.000001000.00000 125 D46 0.03670 -0.00413 0.000001000.00000 126 D47 0.02610 0.00430 0.000001000.00000 127 D48 0.04621 0.00642 0.000001000.00000 128 D49 0.03936 -0.01060 0.000001000.00000 129 D50 0.02113 0.02850 0.000001000.00000 130 D51 0.04124 0.03062 0.000001000.00000 131 D52 0.03439 0.01360 0.000001000.00000 132 D53 -0.04350 0.02595 0.000001000.00000 133 D54 -0.02489 -0.03006 0.000001000.00000 134 D55 -0.02710 -0.02595 0.000001000.00000 135 D56 -0.02212 0.04342 0.000001000.00000 136 D57 -0.00351 -0.01259 0.000001000.00000 137 D58 -0.00573 -0.00848 0.000001000.00000 138 D59 -0.03026 0.05137 0.000001000.00000 139 D60 -0.01165 -0.00464 0.000001000.00000 140 D61 -0.01387 -0.00053 0.000001000.00000 141 D62 0.03869 -0.08689 0.000001000.00000 142 D63 0.01222 -0.03030 0.000001000.00000 143 D64 0.01444 -0.05376 0.000001000.00000 144 D65 0.05132 -0.00701 0.000001000.00000 145 D66 0.18597 -0.06656 0.000001000.00000 146 D67 0.07218 -0.01105 0.000001000.00000 147 D68 -0.03968 -0.00378 0.000001000.00000 148 D69 -0.23864 0.10559 0.000001000.00000 149 D70 -0.06091 0.00273 0.000001000.00000 150 D71 0.12993 -0.12784 0.000001000.00000 151 D72 0.12403 -0.13610 0.000001000.00000 152 D73 -0.06903 -0.01846 0.000001000.00000 153 D74 0.10870 -0.12132 0.000001000.00000 154 D75 -0.02634 -0.00237 0.000001000.00000 155 D76 -0.03223 -0.01064 0.000001000.00000 156 D77 -0.22530 0.10700 0.000001000.00000 157 D78 -0.04757 0.00415 0.000001000.00000 158 D79 -0.01332 -0.01330 0.000001000.00000 159 D80 -0.00254 0.00038 0.000001000.00000 160 D81 -0.17587 0.09911 0.000001000.00000 161 D82 -0.16509 0.11278 0.000001000.00000 162 D83 -0.01469 -0.02631 0.000001000.00000 163 D84 -0.00390 -0.01264 0.000001000.00000 164 D85 0.07116 0.01435 0.000001000.00000 165 D86 0.07122 0.00832 0.000001000.00000 166 D87 0.11023 0.02859 0.000001000.00000 167 D88 0.11029 0.02255 0.000001000.00000 168 D89 0.08419 0.01158 0.000001000.00000 169 D90 0.08425 0.00554 0.000001000.00000 170 D91 0.25545 -0.09836 0.000001000.00000 171 D92 0.25551 -0.10440 0.000001000.00000 172 D93 0.05651 0.01638 0.000001000.00000 173 D94 0.06507 0.02729 0.000001000.00000 174 D95 -0.08578 -0.01401 0.000001000.00000 175 D96 -0.08547 -0.01886 0.000001000.00000 RFO step: Lambda0=1.292090038D-05 Lambda=-1.20390509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01924141 RMS(Int)= 0.00020182 Iteration 2 RMS(Cart)= 0.00022762 RMS(Int)= 0.00006937 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 0.00008 0.00000 -0.00034 -0.00034 2.07783 R2 2.63536 0.00407 0.00000 0.00533 0.00531 2.64067 R3 2.63152 0.00089 0.00000 0.00346 0.00343 2.63495 R4 2.07785 0.00022 0.00000 -0.00020 -0.00020 2.07765 R5 2.63169 0.00155 0.00000 0.00334 0.00335 2.63505 R6 2.08167 0.00031 0.00000 0.00102 0.00102 2.08269 R7 2.80963 0.00188 0.00000 0.00486 0.00494 2.81458 R8 4.13460 0.00119 0.00000 -0.02588 -0.02593 4.10868 R9 2.08318 0.00028 0.00000 -0.00027 -0.00027 2.08290 R10 2.80216 0.00512 0.00000 0.01480 0.01490 2.81706 R11 4.08693 0.00027 0.00000 0.01405 0.01404 4.10097 R12 2.12774 -0.00003 0.00000 0.00032 0.00032 2.12806 R13 2.12497 -0.00008 0.00000 -0.00066 -0.00066 2.12432 R14 2.88126 -0.00149 0.00000 -0.00505 -0.00502 2.87624 R15 2.12585 -0.00110 0.00000 -0.00335 -0.00320 2.12265 R16 2.12968 0.00011 0.00000 -0.00114 -0.00114 2.12854 R17 5.51966 0.00171 0.00000 -0.03963 -0.03973 5.47993 R18 2.06317 0.00018 0.00000 0.00123 0.00123 2.06440 R19 2.66184 -0.00235 0.00000 0.00248 0.00244 2.66428 R20 2.81295 -0.00182 0.00000 -0.00001 -0.00002 2.81293 R21 2.06475 0.00030 0.00000 0.00000 0.00000 2.06474 R22 2.81518 -0.00259 0.00000 -0.00314 -0.00314 2.81204 R23 2.30976 -0.00654 0.00000 -0.00375 -0.00375 2.30601 R24 2.31238 -0.00823 0.00000 -0.00632 -0.00632 2.30606 R25 2.69027 -0.01111 0.00000 -0.02833 -0.02832 2.66195 R26 2.67151 -0.00678 0.00000 -0.00897 -0.00895 2.66256 A1 2.09904 0.00005 0.00000 0.00131 0.00133 2.10037 A2 2.10680 -0.00008 0.00000 0.00064 0.00067 2.10747 A3 2.06483 0.00003 0.00000 -0.00212 -0.00218 2.06265 A4 2.09838 0.00095 0.00000 0.00316 0.00317 2.10155 A5 2.06132 -0.00131 0.00000 -0.00101 -0.00103 2.06028 A6 2.10978 0.00038 0.00000 -0.00123 -0.00123 2.10855 A7 2.09817 -0.00012 0.00000 0.00288 0.00285 2.10102 A8 2.09107 0.00099 0.00000 -0.00078 -0.00077 2.09030 A9 1.63157 -0.00088 0.00000 -0.00907 -0.00910 1.62248 A10 2.03018 -0.00079 0.00000 -0.00691 -0.00698 2.02320 A11 1.70321 0.00049 0.00000 0.00138 0.00153 1.70474 A12 1.71319 0.00023 0.00000 0.02103 0.02095 1.73414 A13 2.10857 -0.00018 0.00000 -0.00392 -0.00395 2.10462 A14 2.08029 0.00030 0.00000 0.00698 0.00695 2.08724 A15 1.62674 -0.00056 0.00000 -0.00647 -0.00645 1.62029 A16 2.02149 0.00013 0.00000 0.00065 0.00067 2.02215 A17 1.69289 0.00035 0.00000 0.00512 0.00517 1.69806 A18 1.75257 -0.00042 0.00000 -0.00796 -0.00801 1.74456 A19 1.87998 0.00029 0.00000 -0.00512 -0.00514 1.87484 A20 1.92844 -0.00042 0.00000 -0.00405 -0.00399 1.92446 A21 1.98023 0.00001 0.00000 0.00151 0.00140 1.98163 A22 1.84713 0.00004 0.00000 0.00553 0.00551 1.85264 A23 1.91038 -0.00020 0.00000 -0.00455 -0.00446 1.90592 A24 1.91262 0.00027 0.00000 0.00670 0.00666 1.91928 A25 1.98296 0.00036 0.00000 -0.00172 -0.00188 1.98107 A26 1.93453 -0.00049 0.00000 -0.00874 -0.00872 1.92581 A27 1.86477 0.00027 0.00000 0.00644 0.00647 1.87124 A28 1.91991 -0.00051 0.00000 0.00115 0.00118 1.92109 A29 1.89873 0.00003 0.00000 0.00463 0.00468 1.90342 A30 1.85754 0.00039 0.00000 -0.00128 -0.00132 1.85622 A31 1.29944 0.00061 0.00000 0.01996 0.01996 1.31941 A32 1.54395 -0.00026 0.00000 0.01609 0.01628 1.56023 A33 1.86808 0.00037 0.00000 0.00629 0.00611 1.87419 A34 1.75125 0.00052 0.00000 -0.00873 -0.00873 1.74252 A35 2.20708 0.00035 0.00000 -0.00585 -0.00596 2.20112 A36 2.10235 0.00055 0.00000 -0.00116 -0.00118 2.10117 A37 1.86665 -0.00113 0.00000 -0.00069 -0.00068 1.86596 A38 1.88094 0.00070 0.00000 -0.00489 -0.00502 1.87591 A39 1.57707 -0.00092 0.00000 -0.01158 -0.01144 1.56564 A40 1.71634 0.00088 0.00000 0.01589 0.01590 1.73224 A41 1.70865 -0.00057 0.00000 0.00897 0.00892 1.71757 A42 2.25029 -0.00030 0.00000 -0.01752 -0.01758 2.23271 A43 0.98901 0.00027 0.00000 0.00012 0.00036 0.98937 A44 2.18901 0.00107 0.00000 0.00899 0.00902 2.19804 A45 1.87598 -0.00209 0.00000 -0.00827 -0.00829 1.86769 A46 2.10277 0.00083 0.00000 0.00077 0.00077 2.10355 A47 1.87871 0.00134 0.00000 0.00472 0.00473 1.88343 A48 2.34655 0.00239 0.00000 0.00768 0.00770 2.35425 A49 1.90237 0.00107 0.00000 0.00184 0.00181 1.90418 A50 2.03425 -0.00345 0.00000 -0.00952 -0.00950 2.02475 A51 2.33864 0.00262 0.00000 0.01509 0.01508 2.35372 A52 1.90068 0.00081 0.00000 0.00266 0.00264 1.90332 A53 2.04374 -0.00342 0.00000 -0.01761 -0.01762 2.02612 D1 0.00658 0.00005 0.00000 -0.00278 -0.00278 0.00381 D2 -2.95948 -0.00012 0.00000 -0.00849 -0.00847 -2.96796 D3 2.98005 0.00005 0.00000 -0.00388 -0.00389 2.97616 D4 0.01398 -0.00012 0.00000 -0.00958 -0.00958 0.00440 D5 0.02337 0.00012 0.00000 -0.00400 -0.00405 0.01933 D6 -2.72853 0.00007 0.00000 0.01160 0.01158 -2.71695 D7 1.78381 0.00015 0.00000 -0.00737 -0.00729 1.77653 D8 -2.94932 0.00010 0.00000 -0.00297 -0.00300 -2.95231 D9 0.58197 0.00005 0.00000 0.01264 0.01262 0.59460 D10 -1.18888 0.00013 0.00000 -0.00633 -0.00624 -1.19511 D11 2.93797 0.00015 0.00000 0.00516 0.00516 2.94313 D12 -0.62097 0.00087 0.00000 0.01547 0.01549 -0.60548 D13 1.19084 0.00011 0.00000 0.00377 0.00366 1.19450 D14 -0.02690 -0.00008 0.00000 -0.00105 -0.00102 -0.02792 D15 2.69735 0.00064 0.00000 0.00926 0.00931 2.70666 D16 -1.77403 -0.00012 0.00000 -0.00244 -0.00252 -1.77655 D17 1.57272 -0.00007 0.00000 -0.02981 -0.02981 1.54292 D18 -2.70056 -0.00007 0.00000 -0.02824 -0.02822 -2.72878 D19 -0.54468 -0.00003 0.00000 -0.02144 -0.02149 -0.56617 D20 -1.19388 -0.00024 0.00000 -0.01686 -0.01692 -1.21081 D21 0.81602 -0.00025 0.00000 -0.01529 -0.01534 0.80068 D22 2.97190 -0.00021 0.00000 -0.00848 -0.00861 2.96329 D23 -2.98621 -0.00073 0.00000 -0.02800 -0.02807 -3.01428 D24 -0.97631 -0.00073 0.00000 -0.02643 -0.02648 -1.00279 D25 1.17957 -0.00069 0.00000 -0.01962 -0.01975 1.15982 D26 -1.23637 0.00046 0.00000 0.02759 0.02749 -1.20888 D27 0.99488 0.00082 0.00000 0.02855 0.02859 1.02347 D28 2.94022 -0.00009 0.00000 0.02628 0.02624 2.96646 D29 0.87748 0.00025 0.00000 0.02899 0.02889 0.90637 D30 3.10873 0.00061 0.00000 0.02995 0.02999 3.13872 D31 -1.22911 -0.00030 0.00000 0.02769 0.02764 -1.20147 D32 2.93868 -0.00041 0.00000 0.02694 0.02692 2.96559 D33 -1.11326 -0.00005 0.00000 0.02790 0.02802 -1.08525 D34 0.83208 -0.00096 0.00000 0.02564 0.02567 0.85775 D35 0.60570 -0.00024 0.00000 -0.02336 -0.02339 0.58231 D36 2.77801 -0.00103 0.00000 -0.03007 -0.03007 2.74794 D37 -1.48829 -0.00068 0.00000 -0.03247 -0.03252 -1.52081 D38 -2.93299 0.00037 0.00000 -0.01473 -0.01471 -2.94770 D39 -0.76068 -0.00042 0.00000 -0.02143 -0.02139 -0.78206 D40 1.25621 -0.00006 0.00000 -0.02384 -0.02384 1.23237 D41 -1.13370 0.00059 0.00000 -0.01294 -0.01288 -1.14658 D42 1.03861 -0.00021 0.00000 -0.01964 -0.01956 1.01905 D43 3.05550 0.00015 0.00000 -0.02204 -0.02201 3.03349 D44 -1.06598 -0.00087 0.00000 0.01937 0.01924 -1.04674 D45 1.16169 0.00009 0.00000 0.02310 0.02313 1.18482 D46 -3.01134 0.00085 0.00000 0.02337 0.02333 -2.98801 D47 3.09517 -0.00063 0.00000 0.02379 0.02370 3.11887 D48 -0.96035 0.00032 0.00000 0.02752 0.02759 -0.93276 D49 1.14981 0.00109 0.00000 0.02779 0.02779 1.17760 D50 1.03649 -0.00077 0.00000 0.02360 0.02351 1.06000 D51 -3.01903 0.00019 0.00000 0.02733 0.02740 -2.99163 D52 -0.90887 0.00096 0.00000 0.02759 0.02760 -0.88127 D53 -0.03420 0.00010 0.00000 0.02555 0.02551 -0.00869 D54 -2.21438 0.00088 0.00000 0.03751 0.03750 -2.17689 D55 2.04043 0.00068 0.00000 0.03576 0.03572 2.07615 D56 -2.13448 -0.00014 0.00000 0.03431 0.03428 -2.10020 D57 1.96853 0.00064 0.00000 0.04627 0.04626 2.01479 D58 -0.05985 0.00044 0.00000 0.04452 0.04449 -0.01536 D59 2.13031 -0.00024 0.00000 0.02647 0.02642 2.15673 D60 -0.04987 0.00054 0.00000 0.03842 0.03841 -0.01147 D61 -2.07825 0.00035 0.00000 0.03667 0.03663 -2.04161 D62 -0.70937 0.00039 0.00000 0.00433 0.00429 -0.70507 D63 1.49835 0.00012 0.00000 -0.00348 -0.00362 1.49473 D64 -2.73075 0.00011 0.00000 0.00189 0.00181 -2.72893 D65 -1.26289 -0.00068 0.00000 0.01208 0.01208 -1.25081 D66 1.35162 0.00000 0.00000 0.01838 0.01816 1.36978 D67 -3.10898 0.00147 0.00000 0.02777 0.02774 -3.08124 D68 0.04015 -0.00022 0.00000 -0.02723 -0.02727 0.01288 D69 -1.76891 -0.00010 0.00000 -0.01244 -0.01248 -1.78139 D70 1.87462 0.00019 0.00000 -0.01477 -0.01485 1.85977 D71 1.80357 -0.00009 0.00000 -0.00347 -0.00349 1.80007 D72 2.63525 0.00012 0.00000 0.00600 0.00584 2.64109 D73 -0.00550 0.00003 0.00000 0.01132 0.01129 0.00579 D74 -2.64515 0.00031 0.00000 0.00898 0.00892 -2.63623 D75 -1.82447 -0.00048 0.00000 -0.01972 -0.01968 -1.84414 D76 -0.99278 -0.00027 0.00000 -0.01024 -0.01034 -1.00312 D77 2.64965 -0.00036 0.00000 -0.00493 -0.00489 2.64477 D78 0.01001 -0.00008 0.00000 -0.00726 -0.00726 0.00274 D79 1.20496 0.00001 0.00000 -0.00267 -0.00253 1.20243 D80 -1.94008 -0.00009 0.00000 -0.00097 -0.00080 -1.94088 D81 -0.44153 -0.00012 0.00000 -0.01616 -0.01622 -0.45775 D82 2.69662 -0.00022 0.00000 -0.01447 -0.01449 2.68212 D83 -3.13177 0.00027 0.00000 0.00050 0.00046 -3.13132 D84 0.00638 0.00016 0.00000 0.00219 0.00219 0.00856 D85 -1.23355 0.00047 0.00000 0.01847 0.01832 -1.21523 D86 1.92602 0.00048 0.00000 0.00876 0.00856 1.93458 D87 -1.64686 0.00073 0.00000 0.03653 0.03660 -1.61026 D88 1.51271 0.00073 0.00000 0.02682 0.02684 1.53954 D89 3.10029 -0.00005 0.00000 0.01981 0.01989 3.12018 D90 -0.02332 -0.00004 0.00000 0.01009 0.01013 -0.01320 D91 0.43102 0.00008 0.00000 0.01459 0.01463 0.44565 D92 -2.69260 0.00009 0.00000 0.00488 0.00487 -2.68773 D93 -0.02092 -0.00022 0.00000 0.00403 0.00409 -0.01683 D94 3.11793 -0.00029 0.00000 0.00542 0.00548 3.12341 D95 0.02707 0.00019 0.00000 -0.00842 -0.00853 0.01854 D96 -3.10000 0.00014 0.00000 -0.01661 -0.01657 -3.11657 Item Value Threshold Converged? Maximum Force 0.011113 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.091554 0.001800 NO RMS Displacement 0.019228 0.001200 NO Predicted change in Energy=-6.252734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261396 -0.752820 0.225624 2 1 0 -1.998746 -1.181880 -0.468069 3 6 0 -0.782192 0.545491 0.032144 4 1 0 -1.140462 1.150791 -0.812862 5 6 0 -0.635459 -1.549888 1.183281 6 1 0 -0.859696 -2.627196 1.244723 7 6 0 0.298931 0.967295 0.805207 8 1 0 0.829058 1.903269 0.564749 9 6 0 -0.088539 -0.927097 2.420759 10 1 0 -0.916928 -0.908671 3.183374 11 1 0 0.722555 -1.572563 2.855719 12 6 0 0.430135 0.488354 2.210787 13 1 0 1.498371 0.561764 2.550192 14 1 0 -0.158336 1.195828 2.860326 15 6 0 1.197403 -1.700502 0.023473 16 1 0 0.670071 -2.316945 -0.708186 17 6 0 1.673826 -0.389798 -0.183467 18 1 0 1.575552 0.190358 -1.104101 19 8 0 2.146293 -3.426281 1.569433 20 8 0 3.651199 0.692028 0.905048 21 8 0 3.069632 -1.399263 1.429308 22 6 0 2.088241 -2.330192 1.036211 23 6 0 2.859545 -0.213316 0.698158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099540 0.000000 3 C 1.397384 2.171181 0.000000 4 H 2.171822 2.509360 1.099446 0.000000 5 C 1.394353 2.172772 2.395258 3.396068 0.000000 6 H 2.170993 2.513967 3.397396 4.311110 1.102112 7 C 2.393602 3.394040 1.394407 2.173401 2.711500 8 H 3.397029 4.310606 2.173327 2.518540 3.801537 9 C 2.494911 3.472626 2.890527 3.985030 1.489410 10 H 2.981817 3.818116 3.473181 4.501250 2.119140 11 H 3.394914 4.313430 3.837055 4.934164 2.154475 12 C 2.888366 3.983141 2.493889 3.471030 2.519065 13 H 3.840320 4.937613 3.397321 4.315150 3.298598 14 H 3.457690 4.485400 2.968290 3.802487 3.252549 15 C 2.642851 3.275050 2.993887 3.780865 2.174218 16 H 2.655006 2.910089 3.294040 3.913334 2.422898 17 C 2.985744 3.767781 2.636906 3.269521 2.923458 18 H 3.272007 3.881132 2.641237 2.895511 3.626175 19 O 4.534927 5.135182 5.168583 6.117816 3.377589 20 O 5.165539 6.108917 4.520884 5.110939 4.845518 21 O 4.541426 5.416249 4.535492 5.408789 3.716305 22 C 3.790149 4.503882 4.185342 5.095178 2.837085 23 C 4.182882 5.089321 3.779101 4.488209 3.773171 6 7 8 9 10 6 H 0.000000 7 C 3.802099 0.000000 8 H 4.882557 1.102225 0.000000 9 C 2.206373 2.519695 3.506811 0.000000 10 H 2.591326 3.263930 4.220505 1.126121 0.000000 11 H 2.492203 3.291646 4.164287 1.124140 1.798893 12 C 3.507648 1.490723 2.206935 1.522042 2.170756 13 H 4.175427 2.155941 2.487890 2.179849 2.897717 14 H 4.209226 2.117743 2.597131 2.169078 2.260251 15 C 2.565515 2.921558 3.662762 2.828212 3.883602 16 H 2.500059 3.635153 4.410878 3.506774 4.432385 17 C 3.669388 2.170141 2.555702 3.190080 4.279819 18 H 4.402956 2.424634 2.505270 4.054941 5.079642 19 O 3.127289 4.827038 5.581093 3.459068 4.280944 20 O 5.610776 3.365032 3.089886 4.347941 5.349840 21 O 4.120863 3.696875 4.083424 3.343645 4.382931 22 C 2.970189 3.758778 4.441848 2.936669 3.957534 23 C 4.467471 2.821709 2.936087 3.488271 4.574009 11 12 13 14 15 11 H 0.000000 12 C 2.179180 0.000000 13 H 2.291416 1.123260 0.000000 14 H 2.905164 1.126374 1.800804 0.000000 15 C 2.874624 3.188124 3.404812 4.274867 0.000000 16 H 3.641192 4.055573 4.426068 5.075442 1.092431 17 C 3.397131 2.837317 2.899853 3.890463 1.409875 18 H 4.417654 3.519839 3.673930 4.442299 2.233780 19 O 2.667926 4.322140 4.157667 5.323684 2.503737 20 O 4.184548 3.481622 2.712589 4.311553 3.538714 21 O 2.751990 3.337776 2.751522 4.382019 2.360585 22 C 2.397855 3.474643 3.317152 4.561504 1.488537 23 C 3.327062 2.946594 2.425608 3.970927 2.330159 16 17 18 19 20 16 H 0.000000 17 C 2.235341 0.000000 18 H 2.695036 1.092615 0.000000 19 O 2.932133 3.537812 4.533609 0.000000 20 O 4.532502 2.503042 2.932007 4.434706 0.000000 21 O 3.341993 2.359733 3.343252 2.231814 2.233062 22 C 2.248178 2.329052 3.346186 1.220289 3.404975 23 C 3.346170 1.488065 2.249384 3.404555 1.220315 21 22 23 21 O 0.000000 22 C 1.408646 0.000000 23 C 1.408967 2.278235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315749 -0.677434 -0.668551 2 1 0 -2.929257 -1.219212 -1.402766 3 6 0 -2.304858 0.719804 -0.651520 4 1 0 -2.911989 1.289865 -1.369298 5 6 0 -1.384423 -1.352864 0.119260 6 1 0 -1.238714 -2.439021 0.002283 7 6 0 -1.358568 1.358347 0.149210 8 1 0 -1.185527 2.442946 0.056457 9 6 0 -0.966842 -0.777156 1.427896 10 1 0 -1.687389 -1.153626 2.207147 11 1 0 0.044566 -1.170434 1.721282 12 6 0 -0.958431 0.744736 1.447527 13 1 0 0.052284 1.120607 1.761990 14 1 0 -1.687651 1.106546 2.226019 15 6 0 0.290840 -0.701751 -1.104165 16 1 0 -0.067066 -1.341428 -1.914179 17 6 0 0.293916 0.708108 -1.098186 18 1 0 -0.066729 1.353583 -1.902614 19 8 0 1.879605 -2.220971 0.094373 20 8 0 1.895550 2.213704 0.098966 21 8 0 2.075376 -0.005122 0.275147 22 6 0 1.421637 -1.140897 -0.241500 23 6 0 1.428017 1.137322 -0.235672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211497 0.8804401 0.6752355 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 470.5773285942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006010 0.000530 -0.004331 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503958422979E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393146 -0.000133870 0.000317193 2 1 -0.000058562 0.000037342 0.000093644 3 6 0.000620990 -0.000431667 0.000157711 4 1 0.000067625 -0.000054379 -0.000037999 5 6 -0.000514087 0.000532811 -0.000328893 6 1 0.000200147 -0.000088053 0.000037838 7 6 -0.000418024 0.000035358 0.000643705 8 1 -0.000205026 0.000091744 0.000054491 9 6 0.000152031 -0.000082842 0.000300945 10 1 -0.000139293 0.000117079 -0.000120997 11 1 -0.000097939 -0.000053264 0.000114892 12 6 -0.000711447 0.000246125 -0.000677149 13 1 0.000363864 -0.000036498 -0.000071481 14 1 0.000177505 0.000064816 -0.000020849 15 6 0.000385567 0.000278860 -0.000140246 16 1 -0.000102220 0.000104992 -0.000021071 17 6 -0.000292000 -0.000496611 -0.000228620 18 1 0.000100170 0.000053995 0.000079281 19 8 -0.000109096 -0.000872387 0.000137369 20 8 0.000158797 0.000567654 0.000183510 21 8 0.000626452 0.000236232 0.000378297 22 6 -0.000658603 -0.000324681 -0.000335537 23 6 0.000060005 0.000207247 -0.000516036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872387 RMS 0.000319337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993812 RMS 0.000176936 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 26 27 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 --- -0.10638 -0.00201 0.00257 0.00778 0.00878 Eigenvalues --- 0.01156 0.01227 0.01423 0.01711 0.01780 Eigenvalues --- 0.02196 0.02400 0.02527 0.02905 0.03072 Eigenvalues --- 0.03479 0.03550 0.03751 0.04044 0.04398 Eigenvalues --- 0.04426 0.04756 0.05040 0.05225 0.05436 Eigenvalues --- 0.06605 0.06875 0.07703 0.08475 0.09040 Eigenvalues --- 0.09954 0.10203 0.10845 0.11128 0.11702 Eigenvalues --- 0.13304 0.14460 0.15338 0.15483 0.22947 Eigenvalues --- 0.24307 0.28087 0.29248 0.32048 0.32961 Eigenvalues --- 0.34025 0.35303 0.36290 0.38299 0.39641 Eigenvalues --- 0.39972 0.40116 0.40159 0.40751 0.41272 Eigenvalues --- 0.42391 0.42801 0.44737 0.45442 0.55066 Eigenvalues --- 0.61530 0.95971 0.978421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.51939 0.50363 0.17043 -0.16975 -0.15653 D9 R19 D72 D35 D71 1 -0.14521 -0.14225 -0.13934 -0.13189 -0.13119 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00418 -0.00045 0.00043 -0.10638 2 R2 -0.04871 0.17043 0.00034 -0.00201 3 R3 0.07026 -0.15653 -0.00027 0.00257 4 R4 -0.00416 0.00058 -0.00004 0.00778 5 R5 0.04930 -0.16975 0.00000 0.00878 6 R6 -0.00454 -0.00367 -0.00014 0.01156 7 R7 0.00338 -0.02398 0.00017 0.01227 8 R8 -0.21558 0.51939 -0.00001 0.01423 9 R9 -0.00456 0.00150 0.00011 0.01711 10 R10 0.02312 -0.03966 -0.00006 0.01780 11 R11 -0.22960 0.50363 0.00008 0.02196 12 R12 -0.00793 0.00504 -0.00006 0.02400 13 R13 -0.00765 0.00078 -0.00008 0.02527 14 R14 0.01006 0.01877 0.00010 0.02905 15 R15 0.00623 0.00875 0.00007 0.03072 16 R16 -0.00797 0.00242 0.00005 0.03479 17 R17 0.12179 0.02064 0.00001 0.03550 18 R18 -0.00317 -0.01727 0.00004 0.03751 19 R19 0.05046 -0.14225 -0.00006 0.04044 20 R20 0.00703 0.02584 -0.00004 0.04398 21 R21 -0.00320 -0.02066 0.00001 0.04426 22 R22 0.00485 0.02405 -0.00007 0.04756 23 R23 0.00539 -0.00302 -0.00009 0.05040 24 R24 0.00538 -0.00178 -0.00009 0.05225 25 R25 0.00250 -0.00343 0.00013 0.05436 26 R26 0.00831 -0.00745 -0.00001 0.06605 27 A1 0.00695 -0.04254 0.00009 0.06875 28 A2 0.00546 0.02650 0.00008 0.07703 29 A3 -0.00998 0.02050 0.00000 0.08475 30 A4 0.01560 -0.03990 0.00021 0.09040 31 A5 -0.02890 0.01280 0.00007 0.09954 32 A6 0.01534 0.02904 -0.00018 0.10203 33 A7 -0.01432 0.01424 -0.00013 0.10845 34 A8 -0.04621 0.02928 0.00010 0.11128 35 A9 0.06201 -0.02198 0.00002 0.11702 36 A10 -0.00012 0.01059 -0.00027 0.13304 37 A11 0.02344 -0.02877 0.00033 0.14460 38 A12 0.06824 -0.08781 -0.00001 0.15338 39 A13 -0.01318 0.00890 -0.00033 0.15483 40 A14 -0.02807 0.03465 0.00034 0.22947 41 A15 0.05767 -0.00312 -0.00008 0.24307 42 A16 -0.01405 0.00190 -0.00012 0.28087 43 A17 0.00609 -0.00738 0.00012 0.29248 44 A18 0.07657 -0.10603 0.00083 0.32048 45 A19 -0.01128 -0.00604 0.00017 0.32961 46 A20 0.01891 0.00217 0.00033 0.34025 47 A21 -0.01625 0.01279 0.00029 0.35303 48 A22 0.00346 -0.00375 -0.00006 0.36290 49 A23 0.00586 -0.02460 0.00040 0.38299 50 A24 0.00025 0.01723 -0.00039 0.39641 51 A25 -0.02412 0.02637 0.00012 0.39972 52 A26 -0.01124 0.02543 0.00020 0.40116 53 A27 0.02710 -0.04143 0.00001 0.40159 54 A28 0.01824 0.00335 -0.00011 0.40751 55 A29 -0.00418 -0.02364 -0.00012 0.41272 56 A30 -0.00443 0.00677 0.00008 0.42391 57 A31 -0.06288 0.07594 -0.00014 0.42801 58 A32 0.14301 -0.09424 0.00038 0.44737 59 A33 0.00548 -0.01728 -0.00016 0.45442 60 A34 -0.00790 -0.00537 -0.00113 0.55066 61 A35 -0.05682 0.03562 -0.00017 0.61530 62 A36 -0.00693 0.00941 0.00067 0.95971 63 A37 -0.01333 0.01759 0.00107 0.97842 64 A38 -0.00515 -0.00052 0.000001000.00000 65 A39 0.17037 -0.09655 0.000001000.00000 66 A40 -0.01510 0.00110 0.000001000.00000 67 A41 0.02250 0.02307 0.000001000.00000 68 A42 0.11156 -0.10814 0.000001000.00000 69 A43 -0.02074 0.00869 0.000001000.00000 70 A44 -0.04423 0.03754 0.000001000.00000 71 A45 -0.00491 0.01409 0.000001000.00000 72 A46 -0.03539 0.00018 0.000001000.00000 73 A47 -0.00262 -0.02149 0.000001000.00000 74 A48 -0.01893 0.00550 0.000001000.00000 75 A49 0.01397 -0.00699 0.000001000.00000 76 A50 0.00497 0.00151 0.000001000.00000 77 A51 -0.01650 0.00053 0.000001000.00000 78 A52 0.00851 -0.00290 0.000001000.00000 79 A53 0.00799 0.00240 0.000001000.00000 80 D1 -0.07806 0.01377 0.000001000.00000 81 D2 -0.09297 -0.00196 0.000001000.00000 82 D3 -0.06157 0.04599 0.000001000.00000 83 D4 -0.07648 0.03026 0.000001000.00000 84 D5 0.03339 0.03508 0.000001000.00000 85 D6 0.20437 -0.11983 0.000001000.00000 86 D7 0.09609 -0.00959 0.000001000.00000 87 D8 0.01669 0.00971 0.000001000.00000 88 D9 0.18767 -0.14521 0.000001000.00000 89 D10 0.07939 -0.03497 0.000001000.00000 90 D11 0.05903 -0.01715 0.000001000.00000 91 D12 -0.09949 0.11098 0.000001000.00000 92 D13 0.01881 -0.00799 0.000001000.00000 93 D14 0.04406 -0.02593 0.000001000.00000 94 D15 -0.11446 0.10220 0.000001000.00000 95 D16 0.00384 -0.01677 0.000001000.00000 96 D17 -0.12430 0.08366 0.000001000.00000 97 D18 -0.11662 0.07698 0.000001000.00000 98 D19 -0.11366 0.11078 0.000001000.00000 99 D20 0.04192 -0.06516 0.000001000.00000 100 D21 0.04960 -0.07184 0.000001000.00000 101 D22 0.05256 -0.03803 0.000001000.00000 102 D23 -0.02171 0.01213 0.000001000.00000 103 D24 -0.01402 0.00545 0.000001000.00000 104 D25 -0.01107 0.03926 0.000001000.00000 105 D26 0.02131 -0.00271 0.000001000.00000 106 D27 0.01718 -0.00509 0.000001000.00000 107 D28 0.00112 0.00662 0.000001000.00000 108 D29 0.02176 0.00356 0.000001000.00000 109 D30 0.01763 0.00118 0.000001000.00000 110 D31 0.00157 0.01289 0.000001000.00000 111 D32 0.04408 -0.01392 0.000001000.00000 112 D33 0.03995 -0.01630 0.000001000.00000 113 D34 0.02389 -0.00459 0.000001000.00000 114 D35 0.16004 -0.13189 0.000001000.00000 115 D36 0.15748 -0.08817 0.000001000.00000 116 D37 0.16150 -0.09005 0.000001000.00000 117 D38 0.00916 -0.00850 0.000001000.00000 118 D39 0.00660 0.03522 0.000001000.00000 119 D40 0.01062 0.03335 0.000001000.00000 120 D41 0.05330 -0.07358 0.000001000.00000 121 D42 0.05074 -0.02986 0.000001000.00000 122 D43 0.05476 -0.03173 0.000001000.00000 123 D44 0.02246 0.01640 0.000001000.00000 124 D45 0.04096 0.01851 0.000001000.00000 125 D46 0.03539 0.00076 0.000001000.00000 126 D47 0.02466 0.00891 0.000001000.00000 127 D48 0.04317 0.01102 0.000001000.00000 128 D49 0.03760 -0.00673 0.000001000.00000 129 D50 0.01946 0.03414 0.000001000.00000 130 D51 0.03796 0.03625 0.000001000.00000 131 D52 0.03240 0.01850 0.000001000.00000 132 D53 -0.04425 0.02508 0.000001000.00000 133 D54 -0.02579 -0.03045 0.000001000.00000 134 D55 -0.02835 -0.02684 0.000001000.00000 135 D56 -0.02345 0.04169 0.000001000.00000 136 D57 -0.00499 -0.01385 0.000001000.00000 137 D58 -0.00755 -0.01023 0.000001000.00000 138 D59 -0.03113 0.05061 0.000001000.00000 139 D60 -0.01266 -0.00493 0.000001000.00000 140 D61 -0.01523 -0.00131 0.000001000.00000 141 D62 0.03767 -0.08490 0.000001000.00000 142 D63 0.01171 -0.03017 0.000001000.00000 143 D64 0.01383 -0.05263 0.000001000.00000 144 D65 0.04993 -0.00297 0.000001000.00000 145 D66 0.18337 -0.06162 0.000001000.00000 146 D67 0.06978 -0.00486 0.000001000.00000 147 D68 -0.03851 -0.00906 0.000001000.00000 148 D69 -0.23898 0.10126 0.000001000.00000 149 D70 -0.05962 -0.00220 0.000001000.00000 150 D71 0.12855 -0.13119 0.000001000.00000 151 D72 0.12299 -0.13934 0.000001000.00000 152 D73 -0.07191 -0.02086 0.000001000.00000 153 D74 0.10744 -0.12432 0.000001000.00000 154 D75 -0.02632 -0.00326 0.000001000.00000 155 D76 -0.03188 -0.01142 0.000001000.00000 156 D77 -0.22679 0.10706 0.000001000.00000 157 D78 -0.04744 0.00360 0.000001000.00000 158 D79 -0.01363 -0.01385 0.000001000.00000 159 D80 -0.00292 0.00337 0.000001000.00000 160 D81 -0.17620 0.09858 0.000001000.00000 161 D82 -0.16550 0.11580 0.000001000.00000 162 D83 -0.01488 -0.02940 0.000001000.00000 163 D84 -0.00418 -0.01218 0.000001000.00000 164 D85 0.07089 0.01541 0.000001000.00000 165 D86 0.07143 0.01007 0.000001000.00000 166 D87 0.10841 0.03335 0.000001000.00000 167 D88 0.10895 0.02800 0.000001000.00000 168 D89 0.08389 0.01136 0.000001000.00000 169 D90 0.08443 0.00602 0.000001000.00000 170 D91 0.25526 -0.09790 0.000001000.00000 171 D92 0.25580 -0.10325 0.000001000.00000 172 D93 0.05715 0.01625 0.000001000.00000 173 D94 0.06555 0.02983 0.000001000.00000 174 D95 -0.08684 -0.01403 0.000001000.00000 175 D96 -0.08628 -0.01824 0.000001000.00000 RFO step: Lambda0=1.760834594D-06 Lambda=-2.06599580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08215319 RMS(Int)= 0.00263280 Iteration 2 RMS(Cart)= 0.00346056 RMS(Int)= 0.00117103 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00117103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07783 -0.00003 0.00000 -0.00050 -0.00050 2.07733 R2 2.64067 -0.00033 0.00000 -0.00716 -0.00673 2.63394 R3 2.63495 -0.00068 0.00000 0.00743 0.00739 2.64233 R4 2.07765 -0.00002 0.00000 0.00027 0.00027 2.07793 R5 2.63505 -0.00057 0.00000 -0.00042 0.00003 2.63507 R6 2.08269 0.00005 0.00000 0.00144 0.00144 2.08413 R7 2.81458 0.00008 0.00000 -0.00075 -0.00008 2.81450 R8 4.10868 0.00018 0.00000 -0.01974 -0.01996 4.08872 R9 2.08290 -0.00003 0.00000 -0.00037 -0.00037 2.08253 R10 2.81706 -0.00065 0.00000 -0.00638 -0.00496 2.81210 R11 4.10097 0.00018 0.00000 -0.01231 -0.01339 4.08758 R12 2.12806 0.00002 0.00000 0.00049 0.00049 2.12855 R13 2.12432 0.00000 0.00000 -0.00072 -0.00072 2.12360 R14 2.87624 0.00010 0.00000 0.00183 0.00187 2.87811 R15 2.12265 0.00034 0.00000 0.00693 0.00903 2.13169 R16 2.12854 -0.00006 0.00000 -0.00202 -0.00202 2.12651 R17 5.47993 0.00010 0.00000 -0.04389 -0.04496 5.43497 R18 2.06440 0.00000 0.00000 -0.00056 -0.00056 2.06384 R19 2.66428 -0.00007 0.00000 0.00203 0.00094 2.66522 R20 2.81293 0.00002 0.00000 -0.00186 -0.00195 2.81098 R21 2.06474 -0.00005 0.00000 0.00085 0.00085 2.06560 R22 2.81204 0.00017 0.00000 0.00102 0.00081 2.81285 R23 2.30601 0.00084 0.00000 0.00491 0.00491 2.31092 R24 2.30606 0.00056 0.00000 0.00687 0.00687 2.31293 R25 2.66195 0.00099 0.00000 0.02334 0.02378 2.68574 R26 2.66256 0.00062 0.00000 0.00769 0.00806 2.67062 A1 2.10037 -0.00001 0.00000 0.00531 0.00563 2.10601 A2 2.10747 -0.00004 0.00000 0.00035 0.00087 2.10833 A3 2.06265 0.00006 0.00000 -0.00694 -0.00793 2.05472 A4 2.10155 -0.00006 0.00000 -0.00138 -0.00134 2.10021 A5 2.06028 0.00014 0.00000 0.00622 0.00581 2.06609 A6 2.10855 -0.00006 0.00000 -0.00281 -0.00265 2.10590 A7 2.10102 0.00002 0.00000 0.01078 0.01067 2.11170 A8 2.09030 -0.00001 0.00000 -0.01021 -0.00941 2.08089 A9 1.62248 -0.00014 0.00000 -0.02905 -0.02962 1.59286 A10 2.02320 0.00000 0.00000 -0.00384 -0.00433 2.01887 A11 1.70474 -0.00007 0.00000 -0.01215 -0.01018 1.69456 A12 1.73414 0.00019 0.00000 0.05091 0.04921 1.78336 A13 2.10462 0.00000 0.00000 -0.00446 -0.00482 2.09979 A14 2.08724 0.00000 0.00000 -0.00042 0.00013 2.08737 A15 1.62029 -0.00023 0.00000 0.01120 0.01049 1.63078 A16 2.02215 0.00001 0.00000 -0.00432 -0.00452 2.01763 A17 1.69806 0.00001 0.00000 0.02157 0.02313 1.72120 A18 1.74456 0.00020 0.00000 -0.00962 -0.01109 1.73346 A19 1.87484 0.00005 0.00000 -0.01056 -0.01056 1.86428 A20 1.92446 0.00005 0.00000 0.00061 0.00078 1.92523 A21 1.98163 -0.00024 0.00000 0.00326 0.00296 1.98459 A22 1.85264 -0.00002 0.00000 0.00917 0.00914 1.86178 A23 1.90592 0.00002 0.00000 -0.00587 -0.00496 1.90096 A24 1.91928 0.00015 0.00000 0.00339 0.00266 1.92194 A25 1.98107 0.00011 0.00000 -0.00513 -0.00587 1.97521 A26 1.92581 -0.00010 0.00000 -0.00511 -0.00445 1.92137 A27 1.87124 -0.00005 0.00000 0.00442 0.00425 1.87549 A28 1.92109 -0.00002 0.00000 0.00359 0.00298 1.92407 A29 1.90342 -0.00001 0.00000 0.00958 0.01057 1.91399 A30 1.85622 0.00005 0.00000 -0.00730 -0.00740 1.84881 A31 1.31941 0.00000 0.00000 0.00210 0.00090 1.32031 A32 1.56023 0.00007 0.00000 0.03945 0.04258 1.60281 A33 1.87419 -0.00010 0.00000 -0.00387 -0.00867 1.86552 A34 1.74252 -0.00005 0.00000 -0.06285 -0.06187 1.68065 A35 2.20112 -0.00009 0.00000 -0.01295 -0.01327 2.18785 A36 2.10117 -0.00016 0.00000 0.01866 0.01904 2.12020 A37 1.86596 0.00028 0.00000 0.00460 0.00461 1.87058 A38 1.87591 -0.00002 0.00000 0.00585 0.00194 1.87785 A39 1.56564 0.00003 0.00000 -0.01675 -0.01363 1.55200 A40 1.73224 -0.00007 0.00000 0.03696 0.03691 1.76915 A41 1.71757 0.00013 0.00000 0.09685 0.09555 1.81312 A42 2.23271 -0.00014 0.00000 -0.07807 -0.07976 2.15295 A43 0.98937 0.00005 0.00000 -0.01366 -0.00944 0.97993 A44 2.19804 -0.00002 0.00000 0.00365 0.00406 2.20210 A45 1.86769 0.00018 0.00000 0.00320 0.00351 1.87120 A46 2.10355 -0.00014 0.00000 -0.01868 -0.01943 2.08411 A47 1.88343 -0.00007 0.00000 -0.00160 -0.00154 1.88189 A48 2.35425 -0.00019 0.00000 -0.00706 -0.00684 2.34741 A49 1.90418 -0.00024 0.00000 -0.00505 -0.00550 1.89868 A50 2.02475 0.00044 0.00000 0.01211 0.01233 2.03708 A51 2.35372 -0.00007 0.00000 -0.00657 -0.00631 2.34740 A52 1.90332 -0.00014 0.00000 -0.00096 -0.00159 1.90174 A53 2.02612 0.00022 0.00000 0.00764 0.00788 2.03400 D1 0.00381 -0.00004 0.00000 -0.02262 -0.02259 -0.01879 D2 -2.96796 -0.00011 0.00000 -0.03572 -0.03485 -3.00280 D3 2.97616 0.00000 0.00000 -0.03105 -0.03173 2.94443 D4 0.00440 -0.00008 0.00000 -0.04414 -0.04398 -0.03958 D5 0.01933 0.00008 0.00000 0.02214 0.02205 0.04138 D6 -2.71695 0.00005 0.00000 0.03224 0.03164 -2.68531 D7 1.77653 -0.00008 0.00000 -0.00793 -0.00641 1.77012 D8 -2.95231 0.00005 0.00000 0.03010 0.03072 -2.92159 D9 0.59460 0.00001 0.00000 0.04020 0.04031 0.63490 D10 -1.19511 -0.00012 0.00000 0.00003 0.00226 -1.19285 D11 2.94313 0.00006 0.00000 0.04263 0.04172 2.98485 D12 -0.60548 0.00009 0.00000 0.01583 0.01568 -0.58980 D13 1.19450 0.00019 0.00000 0.01122 0.00902 1.20353 D14 -0.02792 -0.00001 0.00000 0.02933 0.02929 0.00137 D15 2.70666 0.00002 0.00000 0.00253 0.00325 2.70991 D16 -1.77655 0.00011 0.00000 -0.00209 -0.00341 -1.77995 D17 1.54292 -0.00004 0.00000 -0.02334 -0.02282 1.52010 D18 -2.72878 -0.00001 0.00000 -0.01801 -0.01746 -2.74624 D19 -0.56617 0.00005 0.00000 -0.01066 -0.01115 -0.57732 D20 -1.21081 -0.00008 0.00000 -0.01706 -0.01721 -1.22801 D21 0.80068 -0.00004 0.00000 -0.01173 -0.01185 0.78883 D22 2.96329 0.00002 0.00000 -0.00438 -0.00554 2.95776 D23 -3.01428 -0.00010 0.00000 -0.02944 -0.03087 -3.04515 D24 -1.00279 -0.00006 0.00000 -0.02412 -0.02551 -1.02831 D25 1.15982 0.00000 0.00000 -0.01677 -0.01920 1.14061 D26 -1.20888 0.00009 0.00000 0.13561 0.13455 -1.07433 D27 1.02347 -0.00001 0.00000 0.13615 0.13505 1.15852 D28 2.96646 0.00024 0.00000 0.11460 0.11400 3.08046 D29 0.90637 0.00007 0.00000 0.13939 0.13899 1.04536 D30 3.13872 -0.00002 0.00000 0.13992 0.13950 -3.00497 D31 -1.20147 0.00023 0.00000 0.11837 0.11844 -1.08303 D32 2.96559 0.00010 0.00000 0.14448 0.14379 3.10939 D33 -1.08525 0.00001 0.00000 0.14502 0.14430 -0.94095 D34 0.85775 0.00025 0.00000 0.12347 0.12324 0.98099 D35 0.58231 -0.00013 0.00000 0.01205 0.01205 0.59436 D36 2.74794 -0.00015 0.00000 0.00902 0.00824 2.75618 D37 -1.52081 -0.00016 0.00000 0.00018 -0.00048 -1.52129 D38 -2.94770 -0.00010 0.00000 -0.01360 -0.01294 -2.96064 D39 -0.78206 -0.00012 0.00000 -0.01664 -0.01676 -0.79882 D40 1.23237 -0.00013 0.00000 -0.02548 -0.02548 1.20689 D41 -1.14658 0.00002 0.00000 0.00474 0.00633 -1.14025 D42 1.01905 0.00000 0.00000 0.00170 0.00251 1.02157 D43 3.03349 -0.00001 0.00000 -0.00714 -0.00621 3.02728 D44 -1.04674 0.00004 0.00000 0.12818 0.12793 -0.91880 D45 1.18482 0.00002 0.00000 0.12688 0.12741 1.31223 D46 -2.98801 -0.00012 0.00000 0.10813 0.10821 -2.87979 D47 3.11887 0.00007 0.00000 0.12777 0.12734 -3.03698 D48 -0.93276 0.00006 0.00000 0.12647 0.12681 -0.80594 D49 1.17760 -0.00008 0.00000 0.10772 0.10762 1.28522 D50 1.06000 0.00002 0.00000 0.12881 0.12865 1.18865 D51 -2.99163 0.00000 0.00000 0.12751 0.12813 -2.86350 D52 -0.88127 -0.00014 0.00000 0.10876 0.10893 -0.77234 D53 -0.00869 0.00001 0.00000 -0.01343 -0.01317 -0.02186 D54 -2.17689 0.00007 0.00000 -0.00570 -0.00531 -2.18220 D55 2.07615 0.00002 0.00000 -0.00447 -0.00422 2.07193 D56 -2.10020 0.00009 0.00000 0.00198 0.00176 -2.09844 D57 2.01479 0.00015 0.00000 0.00971 0.00962 2.02441 D58 -0.01536 0.00010 0.00000 0.01094 0.01071 -0.00465 D59 2.15673 0.00002 0.00000 -0.00762 -0.00789 2.14884 D60 -0.01147 0.00008 0.00000 0.00012 -0.00004 -0.01150 D61 -2.04161 0.00003 0.00000 0.00134 0.00105 -2.04056 D62 -0.70507 0.00001 0.00000 -0.00613 -0.00700 -0.71207 D63 1.49473 0.00007 0.00000 -0.01383 -0.01559 1.47915 D64 -2.72893 0.00008 0.00000 -0.00472 -0.00570 -2.73463 D65 -1.25081 0.00005 0.00000 0.08344 0.08540 -1.16540 D66 1.36978 0.00001 0.00000 0.13842 0.13417 1.50395 D67 -3.08124 -0.00008 0.00000 0.14138 0.14242 -2.93881 D68 0.01288 0.00002 0.00000 -0.15105 -0.15040 -0.13751 D69 -1.78139 0.00001 0.00000 -0.13535 -0.13583 -1.91723 D70 1.85977 0.00000 0.00000 -0.10577 -0.10641 1.75336 D71 1.80007 -0.00002 0.00000 -0.10805 -0.10751 1.69256 D72 2.64109 -0.00011 0.00000 -0.07443 -0.07670 2.56439 D73 0.00579 -0.00002 0.00000 -0.09235 -0.09295 -0.08715 D74 -2.63623 -0.00003 0.00000 -0.06277 -0.06352 -2.69975 D75 -1.84414 0.00000 0.00000 -0.08068 -0.07959 -1.92373 D76 -1.00312 -0.00009 0.00000 -0.04706 -0.04878 -1.05190 D77 2.64477 -0.00001 0.00000 -0.06498 -0.06502 2.57974 D78 0.00274 -0.00001 0.00000 -0.03540 -0.03560 -0.03285 D79 1.20243 0.00008 0.00000 0.05890 0.06172 1.26415 D80 -1.94088 0.00005 0.00000 0.05521 0.05865 -1.88222 D81 -0.45775 0.00006 0.00000 0.04605 0.04562 -0.41214 D82 2.68212 0.00003 0.00000 0.04236 0.04255 2.72467 D83 -3.13132 0.00004 0.00000 0.03119 0.02997 -3.10135 D84 0.00856 0.00000 0.00000 0.02750 0.02690 0.03546 D85 -1.21523 0.00008 0.00000 0.07245 0.06982 -1.14541 D86 1.93458 0.00002 0.00000 0.05417 0.05120 1.98578 D87 -1.61026 0.00014 0.00000 0.16405 0.16446 -1.44580 D88 1.53954 0.00008 0.00000 0.14578 0.14584 1.68539 D89 3.12018 0.00008 0.00000 0.05060 0.05158 -3.11143 D90 -0.01320 0.00002 0.00000 0.03233 0.03296 0.01976 D91 0.44565 0.00004 0.00000 0.07104 0.07117 0.51682 D92 -2.68773 -0.00002 0.00000 0.05277 0.05255 -2.63518 D93 -0.01683 0.00001 0.00000 -0.00713 -0.00614 -0.02297 D94 3.12341 -0.00002 0.00000 -0.01006 -0.00860 3.11481 D95 0.01854 -0.00002 0.00000 -0.01502 -0.01599 0.00255 D96 -3.11657 -0.00006 0.00000 -0.02938 -0.03077 3.13585 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.396305 0.001800 NO RMS Displacement 0.081866 0.001200 NO Predicted change in Energy=-8.563988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250320 -0.799804 0.262621 2 1 0 -1.999801 -1.265919 -0.392681 3 6 0 -0.795455 0.494135 0.014514 4 1 0 -1.169704 1.057674 -0.852356 5 6 0 -0.572276 -1.554418 1.224884 6 1 0 -0.745700 -2.639278 1.321513 7 6 0 0.272907 0.977206 0.769270 8 1 0 0.753862 1.932719 0.504420 9 6 0 -0.039827 -0.875446 2.438852 10 1 0 -0.872666 -0.863306 3.197113 11 1 0 0.796015 -1.477781 2.887628 12 6 0 0.420774 0.554497 2.188384 13 1 0 1.490642 0.683938 2.521705 14 1 0 -0.186433 1.263472 2.816842 15 6 0 1.181453 -1.675596 -0.036529 16 1 0 0.627837 -2.204435 -0.815374 17 6 0 1.697698 -0.367770 -0.147147 18 1 0 1.681614 0.258526 -1.042853 19 8 0 2.059215 -3.547629 1.371654 20 8 0 3.616251 0.629294 1.114764 21 8 0 3.022748 -1.511665 1.438923 22 6 0 2.034963 -2.403604 0.940299 23 6 0 2.845260 -0.266043 0.795386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099276 0.000000 3 C 1.393821 2.171186 0.000000 4 H 2.167924 2.509870 1.099591 0.000000 5 C 1.398262 2.176598 2.389848 3.390408 0.000000 6 H 2.181641 2.529297 3.395438 4.309633 1.102876 7 C 2.394719 3.398080 1.394422 2.171928 2.707589 8 H 3.397337 4.314944 2.170234 2.511305 3.799715 9 C 2.491385 3.465768 2.885159 3.980656 1.489370 10 H 2.959375 3.784066 3.460860 4.491837 2.111293 11 H 3.396734 4.315311 3.830929 4.927480 2.154718 12 C 2.887083 3.979321 2.491700 3.468271 2.522300 13 H 3.849392 4.947604 3.398274 4.312934 3.308717 14 H 3.451522 4.470700 2.969146 3.804232 3.259403 15 C 2.601926 3.227237 2.935728 3.696522 2.163657 16 H 2.581189 2.822050 3.161764 3.724765 2.454678 17 C 3.007553 3.812934 2.642882 3.278903 2.905750 18 H 3.379432 4.037261 2.703591 2.967312 3.675515 19 O 4.442242 4.979427 5.130967 6.048219 3.304418 20 O 5.143149 6.115903 4.548842 5.192151 4.724879 21 O 4.488824 5.351745 4.542120 5.424769 3.601644 22 C 3.718132 4.398919 4.155145 5.046181 2.756773 23 C 4.164434 5.087816 3.800320 4.537313 3.677489 6 7 8 9 10 6 H 0.000000 7 C 3.797564 0.000000 8 H 4.880521 1.102029 0.000000 9 C 2.204043 2.513489 3.501109 0.000000 10 H 2.586130 3.254881 4.208795 1.126379 0.000000 11 H 2.485695 3.284516 4.160886 1.123761 1.804954 12 C 3.508892 1.488097 2.201404 1.523031 2.168107 13 H 4.181561 2.154046 2.484298 2.186522 2.904370 14 H 4.216662 2.117898 2.584442 2.177002 2.266872 15 C 2.546936 2.917554 3.673608 2.873896 3.916077 16 H 2.577204 3.572101 4.344396 3.577984 4.488896 17 C 3.645121 2.163056 2.570528 3.156600 4.246929 18 H 4.458626 2.405149 2.461239 4.046173 5.075448 19 O 2.948757 4.901826 5.700023 3.561664 4.374222 20 O 5.454624 3.379106 3.203858 4.169455 5.168599 21 O 3.935289 3.768892 4.229057 3.283900 4.322714 22 C 2.816551 3.816277 4.542566 2.980886 3.989992 23 C 4.336364 2.857157 3.048468 3.375808 4.466318 11 12 13 14 15 11 H 0.000000 12 C 2.181720 0.000000 13 H 2.299877 1.128041 0.000000 14 H 2.912848 1.125303 1.798763 0.000000 15 C 2.956077 3.240707 3.493931 4.318675 0.000000 16 H 3.777371 4.083765 4.497024 5.087475 1.092136 17 C 3.354850 2.817058 2.876062 3.872484 1.410374 18 H 4.387223 3.481122 3.594929 4.404175 2.236889 19 O 2.859742 4.492101 4.421770 5.502563 2.501590 20 O 3.941642 3.371844 2.549644 4.214221 3.544888 21 O 2.656734 3.406022 2.887982 4.460818 2.365206 22 C 2.486812 3.593561 3.511416 4.680113 1.487504 23 C 3.169415 2.914080 2.391157 3.951818 2.333918 16 17 18 19 20 16 H 0.000000 17 C 2.228108 0.000000 18 H 2.688562 1.093066 0.000000 19 O 2.938725 3.542450 4.523189 0.000000 20 O 4.548194 2.503478 2.921575 4.465091 0.000000 21 O 3.361158 2.362175 3.330380 2.253457 2.245224 22 C 2.258773 2.332575 3.338365 1.222886 3.424818 23 C 3.356914 1.488493 2.237938 3.423268 1.223952 21 22 23 21 O 0.000000 22 C 1.421232 0.000000 23 C 1.413230 2.290578 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222016 -0.923893 -0.562724 2 1 0 -2.781467 -1.623628 -1.199743 3 6 0 -2.338072 0.452890 -0.746398 4 1 0 -2.978978 0.854592 -1.544506 5 6 0 -1.219468 -1.383301 0.296914 6 1 0 -0.941764 -2.450230 0.326549 7 6 0 -1.484863 1.291361 -0.029869 8 1 0 -1.445064 2.369170 -0.256168 9 6 0 -0.893295 -0.597465 1.519328 10 1 0 -1.593134 -0.948839 2.328951 11 1 0 0.148328 -0.833887 1.868566 12 6 0 -1.057947 0.906300 1.342685 13 1 0 -0.101009 1.438251 1.614298 14 1 0 -1.837633 1.288515 2.058441 15 6 0 0.321429 -0.744416 -1.081081 16 1 0 -0.045000 -1.418556 -1.858272 17 6 0 0.268149 0.664071 -1.130898 18 1 0 -0.072423 1.267268 -1.976449 19 8 0 1.986601 -2.165734 0.129296 20 8 0 1.741004 2.292231 0.072095 21 8 0 2.070977 0.081114 0.279721 22 6 0 1.475270 -1.110050 -0.216426 23 6 0 1.360727 1.177248 -0.259958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2119103 0.8892050 0.6790333 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 470.7281397046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998788 0.039407 0.001555 -0.029458 Ang= 5.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494299083251E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.000950249 -0.001975207 -0.000077468 2 1 0.000182560 -0.000114255 -0.000171397 3 6 -0.003163313 0.001514244 -0.001007765 4 1 -0.000257886 0.000243203 0.000125652 5 6 -0.000616535 0.000013353 -0.002478776 6 1 -0.000876461 0.000444630 -0.000357223 7 6 0.002267581 0.000220898 -0.000057806 8 1 0.000836561 -0.000297741 -0.000743748 9 6 0.000525209 0.001017708 0.000725658 10 1 0.000441725 -0.000285023 0.000579449 11 1 0.000273705 0.000122298 -0.000450850 12 6 0.002660090 -0.001011303 0.001165091 13 1 -0.002350094 -0.000575052 -0.000158380 14 1 -0.000724148 -0.000466147 0.000343787 15 6 0.000534883 -0.000412094 0.004542967 16 1 0.000717655 -0.001325560 0.000363153 17 6 0.000205533 0.004386582 -0.000225285 18 1 -0.000944531 -0.000386316 -0.000517927 19 8 0.001415951 0.007858477 -0.001040241 20 8 -0.003583892 -0.006917858 -0.001588508 21 8 -0.006133747 -0.002756797 -0.004137890 22 6 0.004800619 0.001527189 0.002423482 23 6 0.002838285 -0.000825226 0.002744024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007858477 RMS 0.002198511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009724076 RMS 0.001379491 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 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 --- -0.10559 0.00111 0.00315 0.00657 0.00831 Eigenvalues --- 0.01168 0.01252 0.01425 0.01712 0.01775 Eigenvalues --- 0.02198 0.02408 0.02560 0.02908 0.03086 Eigenvalues --- 0.03471 0.03548 0.03751 0.04047 0.04405 Eigenvalues --- 0.04431 0.04775 0.05050 0.05208 0.05445 Eigenvalues --- 0.06606 0.06878 0.07712 0.08453 0.09034 Eigenvalues --- 0.09940 0.10189 0.10838 0.11124 0.11693 Eigenvalues --- 0.13323 0.14402 0.15352 0.15507 0.22956 Eigenvalues --- 0.24286 0.28109 0.29245 0.32389 0.32889 Eigenvalues --- 0.33892 0.35267 0.36306 0.38297 0.39710 Eigenvalues --- 0.40014 0.40118 0.40165 0.40760 0.41272 Eigenvalues --- 0.42389 0.42807 0.44740 0.45411 0.55200 Eigenvalues --- 0.61573 0.96036 0.984601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.52703 0.49557 -0.17292 0.17064 -0.15148 D9 R19 D72 D35 D71 1 -0.14181 -0.14149 -0.13840 -0.13481 -0.12755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00505 -0.00048 -0.00144 -0.10559 2 R2 -0.04748 0.17064 0.00045 0.00111 3 R3 0.07093 -0.15148 0.00176 0.00315 4 R4 -0.00510 0.00057 0.00001 0.00657 5 R5 0.05314 -0.17292 0.00014 0.00831 6 R6 -0.00567 -0.00387 0.00046 0.01168 7 R7 0.00534 -0.02827 -0.00012 0.01252 8 R8 -0.22599 0.52703 0.00006 0.01425 9 R9 -0.00552 0.00150 -0.00020 0.01712 10 R10 0.02709 -0.03722 0.00051 0.01775 11 R11 -0.24191 0.49557 0.00006 0.02198 12 R12 -0.00972 0.00513 0.00031 0.02408 13 R13 -0.00927 0.00068 0.00115 0.02560 14 R14 0.01029 0.01808 0.00004 0.02908 15 R15 0.00506 0.00784 -0.00013 0.03086 16 R16 -0.00954 0.00236 -0.00040 0.03471 17 R17 0.09630 0.02007 0.00027 0.03548 18 R18 -0.00382 -0.01745 0.00053 0.03751 19 R19 0.04983 -0.14149 0.00001 0.04047 20 R20 0.00805 0.02674 0.00013 0.04405 21 R21 -0.00398 -0.02051 -0.00031 0.04431 22 R22 0.00574 0.02344 0.00087 0.04775 23 R23 0.00612 -0.00241 -0.00045 0.05050 24 R24 0.00594 -0.00092 0.00136 0.05208 25 R25 0.00262 0.00006 -0.00071 0.05445 26 R26 0.01035 -0.00706 0.00023 0.06606 27 A1 0.00817 -0.04453 -0.00076 0.06878 28 A2 0.00676 0.02457 -0.00079 0.07712 29 A3 -0.01183 0.02466 0.00017 0.08453 30 A4 0.01600 -0.03841 -0.00207 0.09034 31 A5 -0.02990 0.00943 0.00055 0.09940 32 A6 0.01598 0.03064 -0.00004 0.10189 33 A7 -0.01399 0.01264 0.00091 0.10838 34 A8 -0.04864 0.02926 0.00047 0.11124 35 A9 0.06523 -0.01871 0.00018 0.11693 36 A10 -0.00114 0.01424 -0.00093 0.13323 37 A11 0.02710 -0.03147 -0.00039 0.14402 38 A12 0.06584 -0.09090 -0.00160 0.15352 39 A13 -0.01594 0.01163 0.00142 0.15507 40 A14 -0.02855 0.03591 -0.00247 0.22956 41 A15 0.05953 -0.00541 -0.00122 0.24286 42 A16 -0.01490 -0.00015 0.00205 0.28109 43 A17 0.00977 -0.00599 -0.00209 0.29245 44 A18 0.07236 -0.10262 -0.00838 0.32389 45 A19 -0.01172 -0.00497 0.00064 0.32889 46 A20 0.02004 0.00213 -0.00056 0.33892 47 A21 -0.01684 0.01069 -0.00160 0.35267 48 A22 0.00383 -0.00373 0.00066 0.36306 49 A23 0.00726 -0.02523 0.00003 0.38297 50 A24 -0.00172 0.01877 0.00316 0.39710 51 A25 -0.02467 0.02996 -0.00226 0.40014 52 A26 -0.01155 0.02645 -0.00054 0.40118 53 A27 0.02829 -0.04354 -0.00098 0.40165 54 A28 0.01725 0.00038 0.00038 0.40760 55 A29 -0.00489 -0.02394 0.00045 0.41272 56 A30 -0.00283 0.00776 -0.00127 0.42389 57 A31 -0.05885 0.07603 0.00167 0.42807 58 A32 0.13947 -0.10186 -0.00040 0.44740 59 A33 0.00528 -0.01768 -0.00050 0.45411 60 A34 0.00164 -0.00036 0.00517 0.55200 61 A35 -0.05793 0.03821 -0.00133 0.61573 62 A36 -0.00507 0.00926 -0.00424 0.96036 63 A37 -0.01286 0.01444 -0.01229 0.98460 64 A38 -0.00612 -0.00047 0.000001000.00000 65 A39 0.17205 -0.08941 0.000001000.00000 66 A40 -0.01229 -0.00556 0.000001000.00000 67 A41 0.01028 0.02135 0.000001000.00000 68 A42 0.11668 -0.09836 0.000001000.00000 69 A43 -0.01536 0.00561 0.000001000.00000 70 A44 -0.04673 0.03508 0.000001000.00000 71 A45 -0.00647 0.01803 0.000001000.00000 72 A46 -0.03654 -0.00006 0.000001000.00000 73 A47 -0.00373 -0.02161 0.000001000.00000 74 A48 -0.02079 0.00388 0.000001000.00000 75 A49 0.01411 -0.00582 0.000001000.00000 76 A50 0.00673 0.00198 0.000001000.00000 77 A51 -0.01847 0.00055 0.000001000.00000 78 A52 0.00838 -0.00468 0.000001000.00000 79 A53 0.01011 0.00409 0.000001000.00000 80 D1 -0.07844 0.01227 0.000001000.00000 81 D2 -0.09461 -0.00249 0.000001000.00000 82 D3 -0.05835 0.04447 0.000001000.00000 83 D4 -0.07452 0.02971 0.000001000.00000 84 D5 0.03294 0.04114 0.000001000.00000 85 D6 0.20910 -0.11697 0.000001000.00000 86 D7 0.10298 -0.00572 0.000001000.00000 87 D8 0.01268 0.01631 0.000001000.00000 88 D9 0.18884 -0.14181 0.000001000.00000 89 D10 0.08271 -0.03055 0.000001000.00000 90 D11 0.06089 -0.01246 0.000001000.00000 91 D12 -0.09835 0.11173 0.000001000.00000 92 D13 0.01605 -0.00429 0.000001000.00000 93 D14 0.04468 -0.02079 0.000001000.00000 94 D15 -0.11457 0.10340 0.000001000.00000 95 D16 -0.00017 -0.01262 0.000001000.00000 96 D17 -0.12931 0.07653 0.000001000.00000 97 D18 -0.12102 0.07046 0.000001000.00000 98 D19 -0.12018 0.10496 0.000001000.00000 99 D20 0.03997 -0.07279 0.000001000.00000 100 D21 0.04826 -0.07887 0.000001000.00000 101 D22 0.04911 -0.04437 0.000001000.00000 102 D23 -0.02733 0.00886 0.000001000.00000 103 D24 -0.01904 0.00278 0.000001000.00000 104 D25 -0.01819 0.03728 0.000001000.00000 105 D26 0.00969 -0.00294 0.000001000.00000 106 D27 0.00569 -0.00827 0.000001000.00000 107 D28 -0.00626 0.00300 0.000001000.00000 108 D29 0.00868 0.00368 0.000001000.00000 109 D30 0.00467 -0.00166 0.000001000.00000 110 D31 -0.00728 0.00962 0.000001000.00000 111 D32 0.03287 -0.01450 0.000001000.00000 112 D33 0.02886 -0.01983 0.000001000.00000 113 D34 0.01691 -0.00856 0.000001000.00000 114 D35 0.15328 -0.13481 0.000001000.00000 115 D36 0.14912 -0.09238 0.000001000.00000 116 D37 0.15534 -0.09345 0.000001000.00000 117 D38 0.00122 -0.01396 0.000001000.00000 118 D39 -0.00294 0.02847 0.000001000.00000 119 D40 0.00328 0.02740 0.000001000.00000 120 D41 0.04689 -0.07591 0.000001000.00000 121 D42 0.04273 -0.03349 0.000001000.00000 122 D43 0.04895 -0.03455 0.000001000.00000 123 D44 0.01191 0.01530 0.000001000.00000 124 D45 0.02699 0.01823 0.000001000.00000 125 D46 0.02642 -0.00210 0.000001000.00000 126 D47 0.01390 0.00552 0.000001000.00000 127 D48 0.02899 0.00845 0.000001000.00000 128 D49 0.02841 -0.01188 0.000001000.00000 129 D50 0.00819 0.03377 0.000001000.00000 130 D51 0.02328 0.03670 0.000001000.00000 131 D52 0.02270 0.01638 0.000001000.00000 132 D53 -0.03471 0.03054 0.000001000.00000 133 D54 -0.01472 -0.02627 0.000001000.00000 134 D55 -0.01841 -0.02184 0.000001000.00000 135 D56 -0.01423 0.04747 0.000001000.00000 136 D57 0.00576 -0.00934 0.000001000.00000 137 D58 0.00207 -0.00491 0.000001000.00000 138 D59 -0.02210 0.05600 0.000001000.00000 139 D60 -0.00211 -0.00081 0.000001000.00000 140 D61 -0.00581 0.00362 0.000001000.00000 141 D62 0.04106 -0.08151 0.000001000.00000 142 D63 0.01347 -0.02392 0.000001000.00000 143 D64 0.01509 -0.04771 0.000001000.00000 144 D65 0.03899 -0.00511 0.000001000.00000 145 D66 0.17032 -0.06730 0.000001000.00000 146 D67 0.05509 -0.01402 0.000001000.00000 147 D68 -0.02890 0.00262 0.000001000.00000 148 D69 -0.23004 0.10495 0.000001000.00000 149 D70 -0.04830 0.00398 0.000001000.00000 150 D71 0.13110 -0.12755 0.000001000.00000 151 D72 0.12632 -0.13840 0.000001000.00000 152 D73 -0.07004 -0.02523 0.000001000.00000 153 D74 0.11169 -0.12619 0.000001000.00000 154 D75 -0.02788 0.00433 0.000001000.00000 155 D76 -0.03266 -0.00651 0.000001000.00000 156 D77 -0.22902 0.10666 0.000001000.00000 157 D78 -0.04729 0.00569 0.000001000.00000 158 D79 -0.02338 -0.00846 0.000001000.00000 159 D80 -0.01179 0.00481 0.000001000.00000 160 D81 -0.18888 0.11091 0.000001000.00000 161 D82 -0.17729 0.12418 0.000001000.00000 162 D83 -0.02007 -0.02423 0.000001000.00000 163 D84 -0.00847 -0.01096 0.000001000.00000 164 D85 0.07275 0.01061 0.000001000.00000 165 D86 0.07461 0.00519 0.000001000.00000 166 D87 0.09991 0.02323 0.000001000.00000 167 D88 0.10177 0.01780 0.000001000.00000 168 D89 0.08690 0.00721 0.000001000.00000 169 D90 0.08876 0.00178 0.000001000.00000 170 D91 0.25857 -0.09776 0.000001000.00000 171 D92 0.26043 -0.10319 0.000001000.00000 172 D93 0.06376 0.01282 0.000001000.00000 173 D94 0.07293 0.02343 0.000001000.00000 174 D95 -0.09374 -0.00825 0.000001000.00000 175 D96 -0.09245 -0.01259 0.000001000.00000 RFO step: Lambda0=1.967668769D-05 Lambda=-1.57608270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04513562 RMS(Int)= 0.00080790 Iteration 2 RMS(Cart)= 0.00107042 RMS(Int)= 0.00035946 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00035946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07733 0.00003 0.00000 0.00032 0.00032 2.07765 R2 2.63394 0.00166 0.00000 0.00463 0.00474 2.63868 R3 2.64233 -0.00022 0.00000 -0.00681 -0.00682 2.63552 R4 2.07793 0.00011 0.00000 -0.00021 -0.00021 2.07772 R5 2.63507 0.00281 0.00000 0.00096 0.00107 2.63615 R6 2.08413 -0.00033 0.00000 -0.00094 -0.00094 2.08319 R7 2.81450 0.00086 0.00000 0.00112 0.00129 2.81579 R8 4.08872 -0.00105 0.00000 0.01130 0.01124 4.09996 R9 2.08253 0.00029 0.00000 0.00031 0.00031 2.08285 R10 2.81210 0.00163 0.00000 0.00079 0.00126 2.81336 R11 4.08758 -0.00089 0.00000 0.00935 0.00903 4.09661 R12 2.12855 0.00006 0.00000 -0.00036 -0.00036 2.12819 R13 2.12360 -0.00004 0.00000 0.00035 0.00035 2.12396 R14 2.87811 -0.00148 0.00000 -0.00213 -0.00208 2.87603 R15 2.13169 -0.00201 0.00000 -0.00851 -0.00788 2.12381 R16 2.12651 0.00029 0.00000 0.00153 0.00153 2.12804 R17 5.43497 -0.00040 0.00000 0.01965 0.01932 5.45429 R18 2.06384 0.00002 0.00000 0.00054 0.00054 2.06438 R19 2.66522 -0.00046 0.00000 0.00080 0.00050 2.66572 R20 2.81098 -0.00168 0.00000 -0.00037 -0.00036 2.81062 R21 2.06560 0.00022 0.00000 -0.00067 -0.00067 2.06492 R22 2.81285 -0.00111 0.00000 0.00118 0.00110 2.81394 R23 2.31092 -0.00769 0.00000 -0.00470 -0.00470 2.30622 R24 2.31293 -0.00773 0.00000 -0.00680 -0.00680 2.30613 R25 2.68574 -0.00972 0.00000 -0.02310 -0.02297 2.66277 R26 2.67062 -0.00477 0.00000 -0.00770 -0.00762 2.66300 A1 2.10601 -0.00001 0.00000 -0.00356 -0.00346 2.10254 A2 2.10833 -0.00003 0.00000 -0.00015 0.00000 2.10834 A3 2.05472 0.00008 0.00000 0.00525 0.00492 2.05964 A4 2.10021 0.00049 0.00000 0.00085 0.00089 2.10111 A5 2.06609 -0.00095 0.00000 -0.00330 -0.00350 2.06259 A6 2.10590 0.00040 0.00000 0.00123 0.00131 2.10722 A7 2.11170 -0.00023 0.00000 -0.00594 -0.00598 2.10571 A8 2.08089 0.00052 0.00000 0.00743 0.00764 2.08854 A9 1.59286 0.00040 0.00000 0.01712 0.01698 1.60983 A10 2.01887 -0.00028 0.00000 0.00136 0.00123 2.02010 A11 1.69456 0.00027 0.00000 0.00529 0.00587 1.70042 A12 1.78336 -0.00071 0.00000 -0.03061 -0.03113 1.75222 A13 2.09979 0.00001 0.00000 0.00053 0.00041 2.10020 A14 2.08737 -0.00016 0.00000 -0.00048 -0.00032 2.08705 A15 1.63078 0.00024 0.00000 -0.00392 -0.00412 1.62665 A16 2.01763 0.00024 0.00000 0.00579 0.00572 2.02336 A17 1.72120 -0.00011 0.00000 -0.01518 -0.01470 1.70650 A18 1.73346 -0.00037 0.00000 0.00499 0.00452 1.73798 A19 1.86428 0.00006 0.00000 0.00676 0.00679 1.87106 A20 1.92523 -0.00016 0.00000 -0.00189 -0.00182 1.92341 A21 1.98459 0.00042 0.00000 -0.00148 -0.00163 1.98296 A22 1.86178 -0.00001 0.00000 -0.00477 -0.00478 1.85700 A23 1.90096 0.00001 0.00000 0.00230 0.00259 1.90355 A24 1.92194 -0.00034 0.00000 -0.00088 -0.00109 1.92086 A25 1.97521 0.00009 0.00000 0.00406 0.00385 1.97906 A26 1.92137 0.00034 0.00000 0.00126 0.00152 1.92288 A27 1.87549 0.00025 0.00000 -0.00064 -0.00071 1.87479 A28 1.92407 -0.00037 0.00000 -0.00066 -0.00094 1.92313 A29 1.91399 -0.00034 0.00000 -0.00845 -0.00812 1.90586 A30 1.84881 0.00003 0.00000 0.00435 0.00433 1.85314 A31 1.32031 0.00008 0.00000 0.00108 0.00070 1.32101 A32 1.60281 -0.00088 0.00000 -0.02941 -0.02837 1.57444 A33 1.86552 0.00045 0.00000 0.00739 0.00579 1.87132 A34 1.68065 0.00102 0.00000 0.03944 0.03976 1.72042 A35 2.18785 0.00066 0.00000 0.00984 0.00978 2.19762 A36 2.12020 0.00028 0.00000 -0.01507 -0.01489 2.10532 A37 1.87058 -0.00113 0.00000 -0.00113 -0.00125 1.86933 A38 1.87785 0.00011 0.00000 0.00108 -0.00013 1.87772 A39 1.55200 -0.00016 0.00000 0.00504 0.00600 1.55800 A40 1.76915 0.00126 0.00000 -0.01448 -0.01452 1.75463 A41 1.81312 -0.00099 0.00000 -0.05233 -0.05272 1.76040 A42 2.15295 0.00046 0.00000 0.04451 0.04402 2.19697 A43 0.97993 0.00089 0.00000 0.00781 0.00887 0.98880 A44 2.20210 0.00057 0.00000 -0.00221 -0.00210 2.20000 A45 1.87120 -0.00225 0.00000 -0.00696 -0.00676 1.86444 A46 2.08411 0.00123 0.00000 0.01356 0.01331 2.09743 A47 1.88189 0.00084 0.00000 0.00200 0.00201 1.88390 A48 2.34741 0.00185 0.00000 0.00679 0.00682 2.35424 A49 1.89868 0.00173 0.00000 0.00406 0.00399 1.90266 A50 2.03708 -0.00357 0.00000 -0.01084 -0.01080 2.02628 A51 2.34740 0.00150 0.00000 0.00613 0.00622 2.35362 A52 1.90174 0.00082 0.00000 0.00271 0.00249 1.90422 A53 2.03400 -0.00232 0.00000 -0.00875 -0.00866 2.02534 D1 -0.01879 0.00000 0.00000 0.01212 0.01214 -0.00665 D2 -3.00280 0.00043 0.00000 0.02074 0.02102 -2.98179 D3 2.94443 0.00026 0.00000 0.02173 0.02153 2.96596 D4 -0.03958 0.00070 0.00000 0.03035 0.03040 -0.00918 D5 0.04138 -0.00020 0.00000 -0.01271 -0.01273 0.02865 D6 -2.68531 -0.00018 0.00000 -0.02094 -0.02111 -2.70642 D7 1.77012 0.00033 0.00000 0.00326 0.00372 1.77384 D8 -2.92159 -0.00047 0.00000 -0.02196 -0.02177 -2.94337 D9 0.63490 -0.00045 0.00000 -0.03019 -0.03016 0.60475 D10 -1.19285 0.00006 0.00000 -0.00599 -0.00533 -1.19818 D11 2.98485 -0.00063 0.00000 -0.02816 -0.02841 2.95644 D12 -0.58980 -0.00033 0.00000 -0.01145 -0.01149 -0.60129 D13 1.20353 -0.00065 0.00000 -0.00806 -0.00874 1.19479 D14 0.00137 -0.00020 0.00000 -0.01947 -0.01946 -0.01809 D15 2.70991 0.00010 0.00000 -0.00276 -0.00254 2.70737 D16 -1.77995 -0.00022 0.00000 0.00063 0.00021 -1.77974 D17 1.52010 0.00011 0.00000 0.01883 0.01900 1.53910 D18 -2.74624 0.00006 0.00000 0.01597 0.01616 -2.73007 D19 -0.57732 -0.00020 0.00000 0.01223 0.01209 -0.56523 D20 -1.22801 0.00013 0.00000 0.01283 0.01279 -1.21522 D21 0.78883 0.00008 0.00000 0.00997 0.00995 0.79879 D22 2.95776 -0.00018 0.00000 0.00623 0.00588 2.96364 D23 -3.04515 0.00031 0.00000 0.02305 0.02258 -3.02258 D24 -1.02831 0.00026 0.00000 0.02020 0.01974 -1.00856 D25 1.14061 0.00000 0.00000 0.01645 0.01567 1.15628 D26 -1.07433 -0.00053 0.00000 -0.07583 -0.07618 -1.15051 D27 1.15852 -0.00005 0.00000 -0.07520 -0.07555 1.08297 D28 3.08046 -0.00079 0.00000 -0.06038 -0.06045 3.02001 D29 1.04536 -0.00067 0.00000 -0.07858 -0.07873 0.96663 D30 -3.00497 -0.00019 0.00000 -0.07795 -0.07810 -3.08307 D31 -1.08303 -0.00093 0.00000 -0.06313 -0.06300 -1.14603 D32 3.10939 -0.00106 0.00000 -0.08337 -0.08354 3.02585 D33 -0.94095 -0.00059 0.00000 -0.08274 -0.08291 -1.02385 D34 0.98099 -0.00133 0.00000 -0.06792 -0.06780 0.91319 D35 0.59436 0.00011 0.00000 -0.00545 -0.00543 0.58893 D36 2.75618 -0.00004 0.00000 -0.00240 -0.00268 2.75350 D37 -1.52129 0.00031 0.00000 0.00305 0.00285 -1.51844 D38 -2.96064 0.00035 0.00000 0.00932 0.00958 -2.95106 D39 -0.79882 0.00020 0.00000 0.01238 0.01233 -0.78649 D40 1.20689 0.00055 0.00000 0.01783 0.01785 1.22475 D41 -1.14025 0.00009 0.00000 -0.00372 -0.00320 -1.14345 D42 1.02157 -0.00006 0.00000 -0.00066 -0.00045 1.02112 D43 3.02728 0.00029 0.00000 0.00479 0.00507 3.03236 D44 -0.91880 -0.00068 0.00000 -0.07124 -0.07130 -0.99010 D45 1.31223 -0.00011 0.00000 -0.07142 -0.07124 1.24098 D46 -2.87979 0.00123 0.00000 -0.05777 -0.05771 -2.93750 D47 -3.03698 -0.00072 0.00000 -0.06847 -0.06860 -3.10557 D48 -0.80594 -0.00015 0.00000 -0.06865 -0.06854 -0.87449 D49 1.28522 0.00119 0.00000 -0.05500 -0.05500 1.23022 D50 1.18865 -0.00085 0.00000 -0.07178 -0.07182 1.11683 D51 -2.86350 -0.00027 0.00000 -0.07196 -0.07176 -2.93527 D52 -0.77234 0.00107 0.00000 -0.05831 -0.05822 -0.83056 D53 -0.02186 0.00000 0.00000 0.00401 0.00411 -0.01775 D54 -2.18220 -0.00023 0.00000 -0.00010 0.00001 -2.18219 D55 2.07193 0.00014 0.00000 -0.00004 0.00005 2.07198 D56 -2.09844 -0.00035 0.00000 -0.00518 -0.00524 -2.10368 D57 2.02441 -0.00059 0.00000 -0.00930 -0.00934 2.01507 D58 -0.00465 -0.00021 0.00000 -0.00924 -0.00929 -0.01394 D59 2.14884 -0.00016 0.00000 -0.00027 -0.00036 2.14848 D60 -0.01150 -0.00039 0.00000 -0.00439 -0.00445 -0.01596 D61 -2.04056 -0.00002 0.00000 -0.00432 -0.00441 -2.04497 D62 -0.71207 0.00012 0.00000 0.00244 0.00220 -0.70987 D63 1.47915 0.00022 0.00000 0.00808 0.00756 1.48671 D64 -2.73463 -0.00036 0.00000 0.00020 -0.00010 -2.73473 D65 -1.16540 -0.00076 0.00000 -0.04732 -0.04665 -1.21206 D66 1.50395 -0.00057 0.00000 -0.07165 -0.07282 1.43113 D67 -2.93881 0.00124 0.00000 -0.07298 -0.07255 -3.01136 D68 -0.13751 0.00070 0.00000 0.08486 0.08511 -0.05240 D69 -1.91723 0.00055 0.00000 0.07834 0.07826 -1.83897 D70 1.75336 0.00120 0.00000 0.06587 0.06572 1.81908 D71 1.69256 0.00023 0.00000 0.05685 0.05705 1.74961 D72 2.56439 0.00022 0.00000 0.04142 0.04064 2.60504 D73 -0.08715 0.00008 0.00000 0.05033 0.05019 -0.03696 D74 -2.69975 0.00072 0.00000 0.03786 0.03765 -2.66210 D75 -1.92373 -0.00017 0.00000 0.03857 0.03891 -1.88482 D76 -1.05190 -0.00018 0.00000 0.02313 0.02251 -1.02939 D77 2.57974 -0.00032 0.00000 0.03205 0.03206 2.61180 D78 -0.03285 0.00032 0.00000 0.01958 0.01952 -0.01334 D79 1.26415 -0.00061 0.00000 -0.03915 -0.03831 1.22584 D80 -1.88222 -0.00069 0.00000 -0.03702 -0.03602 -1.91824 D81 -0.41214 -0.00025 0.00000 -0.02638 -0.02648 -0.43862 D82 2.72467 -0.00033 0.00000 -0.02424 -0.02418 2.70049 D83 -3.10135 -0.00001 0.00000 -0.01696 -0.01736 -3.11871 D84 0.03546 -0.00009 0.00000 -0.01482 -0.01506 0.02040 D85 -1.14541 -0.00066 0.00000 -0.03591 -0.03671 -1.18211 D86 1.98578 -0.00046 0.00000 -0.02508 -0.02599 1.95979 D87 -1.44580 -0.00007 0.00000 -0.08653 -0.08643 -1.53223 D88 1.68539 0.00013 0.00000 -0.07570 -0.07571 1.60968 D89 -3.11143 -0.00053 0.00000 -0.02862 -0.02833 -3.13975 D90 0.01976 -0.00032 0.00000 -0.01779 -0.01761 0.00215 D91 0.51682 0.00020 0.00000 -0.03501 -0.03495 0.48187 D92 -2.63518 0.00040 0.00000 -0.02417 -0.02423 -2.65941 D93 -0.02297 -0.00011 0.00000 0.00368 0.00399 -0.01898 D94 3.11481 -0.00016 0.00000 0.00543 0.00584 3.12065 D95 0.00255 0.00025 0.00000 0.00834 0.00809 0.01064 D96 3.13585 0.00043 0.00000 0.01706 0.01663 -3.13071 Item Value Threshold Converged? Maximum Force 0.009724 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.211090 0.001800 NO RMS Displacement 0.045180 0.001200 NO Predicted change in Energy=-9.162719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257238 -0.774148 0.239840 2 1 0 -1.999076 -1.220316 -0.437941 3 6 0 -0.791982 0.524598 0.024131 4 1 0 -1.158597 1.111986 -0.829935 5 6 0 -0.610368 -1.550357 1.201152 6 1 0 -0.812588 -2.631170 1.279809 7 6 0 0.284307 0.974321 0.789211 8 1 0 0.791999 1.918934 0.534676 9 6 0 -0.066433 -0.902748 2.427932 10 1 0 -0.893679 -0.888878 3.191980 11 1 0 0.758240 -1.529315 2.864500 12 6 0 0.423755 0.519948 2.200068 13 1 0 1.491508 0.620742 2.535973 14 1 0 -0.175028 1.225216 2.842080 15 6 0 1.191098 -1.688777 0.000011 16 1 0 0.650525 -2.269411 -0.751008 17 6 0 1.684555 -0.377640 -0.165254 18 1 0 1.622030 0.222961 -1.075959 19 8 0 2.114765 -3.481680 1.481820 20 8 0 3.643834 0.654905 1.003060 21 8 0 3.052174 -1.455258 1.430077 22 6 0 2.068313 -2.364394 0.993057 23 6 0 2.856943 -0.240750 0.742550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099443 0.000000 3 C 1.396328 2.171476 0.000000 4 H 2.170633 2.509920 1.099481 0.000000 5 C 1.394655 2.173491 2.392446 3.393219 0.000000 6 H 2.174346 2.519707 3.396472 4.310679 1.102378 7 C 2.394852 3.396494 1.394990 2.173144 2.710007 8 H 3.396909 4.311725 2.171135 2.513593 3.800895 9 C 2.494455 3.471194 2.888252 3.983174 1.490051 10 H 2.976655 3.808948 3.470378 4.499937 2.116888 11 H 3.394300 4.313280 3.832681 4.929460 2.154125 12 C 2.888411 3.982175 2.492537 3.469188 2.520596 13 H 3.843638 4.941441 3.396016 4.312043 3.303529 14 H 3.455472 4.479544 2.968558 3.803146 3.253608 15 C 2.624579 3.253992 2.971905 3.748886 2.169603 16 H 2.618616 2.866878 3.238542 3.835752 2.432657 17 C 2.995909 3.788614 2.642563 3.277850 2.917019 18 H 3.318997 3.950003 2.669951 2.929638 3.648765 19 O 4.499295 5.071778 5.159874 6.095972 3.351885 20 O 5.161899 6.118445 4.544419 5.160633 4.795899 21 O 4.522346 5.390715 4.546873 5.424849 3.670921 22 C 3.762381 4.460977 4.179280 5.081482 2.807364 23 C 4.178962 5.092546 3.796912 4.519642 3.734652 6 7 8 9 10 6 H 0.000000 7 C 3.800452 0.000000 8 H 4.881944 1.102195 0.000000 9 C 2.205080 2.516310 3.504742 0.000000 10 H 2.588157 3.260746 4.217415 1.126187 0.000000 11 H 2.488540 3.286279 4.161687 1.123949 1.801732 12 C 3.507843 1.488764 2.205969 1.521930 2.168943 13 H 4.178725 2.152564 2.485921 2.181714 2.898002 14 H 4.209381 2.118540 2.596248 2.170609 2.260150 15 C 2.557488 2.921848 3.668886 2.845001 3.895485 16 H 2.528990 3.609458 4.383518 3.533760 4.453942 17 C 3.660919 2.167832 2.561408 3.172745 4.263763 18 H 4.429794 2.415140 2.481818 4.049121 5.077428 19 O 3.055090 4.866850 5.640339 3.507655 4.324119 20 O 5.543878 3.381446 3.154381 4.268797 5.269123 21 O 4.042492 3.738269 4.158763 3.320646 4.358308 22 C 2.907402 3.790943 4.492882 2.958449 3.973136 23 C 4.412280 2.845528 2.995236 3.438733 4.526250 11 12 13 14 15 11 H 0.000000 12 C 2.180098 0.000000 13 H 2.295290 1.123872 0.000000 14 H 2.908424 1.126110 1.799009 0.000000 15 C 2.901395 3.210534 3.443142 4.293601 0.000000 16 H 3.692052 4.067038 4.456959 5.079787 1.092422 17 C 3.371027 2.826664 2.886288 3.882171 1.410636 18 H 4.398161 3.500916 3.636113 4.425490 2.235656 19 O 2.750217 4.403228 4.281303 5.408172 2.502682 20 O 4.069696 3.438015 2.642630 4.276793 3.537635 21 O 2.706509 3.376820 2.822846 4.426458 2.358649 22 C 2.432273 3.532828 3.409448 4.619174 1.487314 23 C 3.250788 2.936566 2.413078 3.968618 2.328774 16 17 18 19 20 16 H 0.000000 17 C 2.234083 0.000000 18 H 2.694686 1.092710 0.000000 19 O 2.932426 3.540197 4.528729 0.000000 20 O 4.537431 2.503972 2.931993 4.436056 0.000000 21 O 3.344832 2.361508 3.337955 2.233338 2.232755 22 C 2.249646 2.331554 3.342813 1.220399 3.405662 23 C 3.348801 1.489073 2.246556 3.406020 1.220352 21 22 23 21 O 0.000000 22 C 1.409077 0.000000 23 C 1.409198 2.279157 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277769 -0.792665 -0.626677 2 1 0 -2.867378 -1.408350 -1.320990 3 6 0 -2.328488 0.600905 -0.698251 4 1 0 -2.954248 1.096520 -1.454326 5 6 0 -1.314521 -1.371414 0.199316 6 1 0 -1.109180 -2.453402 0.150583 7 6 0 -1.421536 1.333290 0.067939 8 1 0 -1.309577 2.418563 -0.088525 9 6 0 -0.932820 -0.696912 1.471953 10 1 0 -1.639951 -1.063275 2.268220 11 1 0 0.096238 -1.019375 1.788682 12 6 0 -1.005745 0.821696 1.402783 13 1 0 -0.019583 1.271282 1.700181 14 1 0 -1.758378 1.190913 2.154678 15 6 0 0.304627 -0.720333 -1.089728 16 1 0 -0.056194 -1.379537 -1.882598 17 6 0 0.280119 0.689929 -1.111023 18 1 0 -0.072598 1.314584 -1.935288 19 8 0 1.934392 -2.191202 0.111867 20 8 0 1.834990 2.243677 0.088193 21 8 0 2.076842 0.031761 0.272928 22 6 0 1.448854 -1.125026 -0.230035 23 6 0 1.400789 1.153560 -0.247030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203654 0.8813208 0.6758819 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 470.6120561390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 -0.021513 -0.000813 0.016171 Ang= -3.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503353064481E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002664 0.000392587 -0.000250176 2 1 0.000075784 -0.000028570 -0.000070998 3 6 -0.000311294 0.000126404 -0.000218232 4 1 -0.000053310 0.000035747 0.000034789 5 6 0.000394254 -0.000336207 -0.000046991 6 1 -0.000231606 0.000067637 -0.000141689 7 6 0.000000436 -0.000013534 -0.000723230 8 1 0.000240886 -0.000090343 -0.000003888 9 6 -0.000022909 -0.000171119 0.000090858 10 1 0.000096753 -0.000134922 0.000140820 11 1 0.000098467 0.000021229 -0.000075433 12 6 0.000252131 -0.000152126 0.000410263 13 1 0.000083129 -0.000230420 0.000216887 14 1 -0.000159175 0.000001862 -0.000026714 15 6 -0.000736275 0.000126052 0.000491779 16 1 0.000271656 -0.000223914 -0.000059043 17 6 0.000078774 0.000397860 0.000253152 18 1 -0.000293651 -0.000085588 -0.000025060 19 8 -0.000154702 -0.000366034 0.000181707 20 8 0.000464002 0.000422461 -0.000082764 21 8 0.000396022 0.000033148 0.000351730 22 6 -0.000153503 0.000091067 -0.000015200 23 6 -0.000333206 0.000116723 -0.000432565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736275 RMS 0.000249320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682446 RMS 0.000133853 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10522 0.00107 0.00366 0.00653 0.00819 Eigenvalues --- 0.01166 0.01253 0.01424 0.01711 0.01768 Eigenvalues --- 0.02198 0.02406 0.02556 0.02908 0.03088 Eigenvalues --- 0.03468 0.03546 0.03757 0.04049 0.04409 Eigenvalues --- 0.04431 0.04772 0.05052 0.05199 0.05448 Eigenvalues --- 0.06605 0.06868 0.07712 0.08467 0.09019 Eigenvalues --- 0.09955 0.10198 0.10839 0.11124 0.11700 Eigenvalues --- 0.13361 0.14421 0.15364 0.15515 0.22955 Eigenvalues --- 0.24347 0.28128 0.29257 0.32468 0.32934 Eigenvalues --- 0.33969 0.35297 0.36294 0.38325 0.39718 Eigenvalues --- 0.40023 0.40120 0.40166 0.40756 0.41272 Eigenvalues --- 0.42402 0.42822 0.44751 0.45435 0.55260 Eigenvalues --- 0.61605 0.96047 0.985551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R2 R3 1 0.52666 0.49675 -0.17076 0.17028 -0.15351 D72 R19 D9 D71 D35 1 -0.14259 -0.14172 -0.14133 -0.13274 -0.12948 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00457 -0.00045 -0.00058 -0.10522 2 R2 -0.04819 0.17028 -0.00043 0.00107 3 R3 0.07102 -0.15351 0.00054 0.00366 4 R4 -0.00458 0.00054 0.00016 0.00653 5 R5 0.05073 -0.17076 0.00001 0.00819 6 R6 -0.00503 -0.00389 0.00010 0.01166 7 R7 0.00418 -0.02640 -0.00003 0.01253 8 R8 -0.22025 0.52666 0.00005 0.01424 9 R9 -0.00500 0.00146 -0.00005 0.01711 10 R10 0.02499 -0.03737 0.00012 0.01768 11 R11 -0.23532 0.49675 0.00008 0.02198 12 R12 -0.00873 0.00514 -0.00002 0.02406 13 R13 -0.00838 0.00073 0.00010 0.02556 14 R14 0.01028 0.01849 -0.00005 0.02908 15 R15 0.00601 0.00813 -0.00012 0.03088 16 R16 -0.00872 0.00246 0.00002 0.03468 17 R17 0.11042 0.02829 0.00012 0.03546 18 R18 -0.00348 -0.01750 -0.00006 0.03757 19 R19 0.05016 -0.14172 0.00011 0.04049 20 R20 0.00761 0.02669 0.00016 0.04409 21 R21 -0.00353 -0.02036 0.00004 0.04431 22 R22 0.00514 0.02365 0.00002 0.04772 23 R23 0.00590 -0.00227 0.00014 0.05052 24 R24 0.00591 -0.00069 0.00017 0.05199 25 R25 0.00343 0.00030 0.00009 0.05448 26 R26 0.00947 -0.00656 -0.00002 0.06605 27 A1 0.00731 -0.04355 -0.00010 0.06868 28 A2 0.00577 0.02556 0.00001 0.07712 29 A3 -0.01048 0.02215 0.00008 0.08467 30 A4 0.01571 -0.03907 -0.00034 0.09019 31 A5 -0.02921 0.01080 -0.00010 0.09955 32 A6 0.01562 0.03021 0.00032 0.10198 33 A7 -0.01418 0.01354 0.00016 0.10839 34 A8 -0.04716 0.02914 -0.00007 0.11124 35 A9 0.06313 -0.01961 -0.00013 0.11700 36 A10 -0.00021 0.01238 0.00024 0.13361 37 A11 0.02514 -0.03096 -0.00007 0.14421 38 A12 0.06747 -0.09042 0.00009 0.15364 39 A13 -0.01405 0.01088 -0.00005 0.15515 40 A14 -0.02818 0.03501 -0.00015 0.22955 41 A15 0.05829 -0.00345 0.00070 0.24347 42 A16 -0.01468 -0.00039 -0.00017 0.28128 43 A17 0.00803 -0.00689 0.00007 0.29257 44 A18 0.07469 -0.10331 0.00043 0.32468 45 A19 -0.01168 -0.00521 -0.00008 0.32934 46 A20 0.01955 0.00253 0.00015 0.33969 47 A21 -0.01640 0.01173 -0.00006 0.35297 48 A22 0.00365 -0.00446 -0.00003 0.36294 49 A23 0.00652 -0.02508 -0.00030 0.38325 50 A24 -0.00075 0.01823 -0.00012 0.39718 51 A25 -0.02437 0.02755 0.00018 0.40023 52 A26 -0.01138 0.02727 -0.00004 0.40120 53 A27 0.02755 -0.04390 0.00009 0.40166 54 A28 0.01774 0.00200 0.00001 0.40756 55 A29 -0.00431 -0.02346 0.00006 0.41272 56 A30 -0.00373 0.00746 0.00021 0.42402 57 A31 -0.06120 0.07279 -0.00006 0.42822 58 A32 0.14188 -0.09872 -0.00003 0.44751 59 A33 0.00531 -0.01880 0.00013 0.45435 60 A34 -0.00429 -0.00304 0.00021 0.55260 61 A35 -0.05757 0.03710 0.00035 0.61605 62 A36 -0.00577 0.01114 0.00012 0.96047 63 A37 -0.01328 0.01553 0.00077 0.98555 64 A38 -0.00568 0.00039 0.000001000.00000 65 A39 0.17121 -0.09180 0.000001000.00000 66 A40 -0.01419 -0.00350 0.000001000.00000 67 A41 0.01736 0.02316 0.000001000.00000 68 A42 0.11362 -0.10325 0.000001000.00000 69 A43 -0.01849 0.00688 0.000001000.00000 70 A44 -0.04549 0.03610 0.000001000.00000 71 A45 -0.00517 0.01709 0.000001000.00000 72 A46 -0.03697 -0.00089 0.000001000.00000 73 A47 -0.00325 -0.02191 0.000001000.00000 74 A48 -0.02006 0.00377 0.000001000.00000 75 A49 0.01395 -0.00625 0.000001000.00000 76 A50 0.00613 0.00250 0.000001000.00000 77 A51 -0.01765 0.00024 0.000001000.00000 78 A52 0.00833 -0.00421 0.000001000.00000 79 A53 0.00932 0.00397 0.000001000.00000 80 D1 -0.07836 0.01210 0.000001000.00000 81 D2 -0.09401 -0.00391 0.000001000.00000 82 D3 -0.06066 0.04230 0.000001000.00000 83 D4 -0.07631 0.02630 0.000001000.00000 84 D5 0.03324 0.04005 0.000001000.00000 85 D6 0.20688 -0.11801 0.000001000.00000 86 D7 0.09906 -0.00620 0.000001000.00000 87 D8 0.01534 0.01673 0.000001000.00000 88 D9 0.18898 -0.14133 0.000001000.00000 89 D10 0.08116 -0.02951 0.000001000.00000 90 D11 0.06019 -0.01176 0.000001000.00000 91 D12 -0.09862 0.11240 0.000001000.00000 92 D13 0.01781 -0.00345 0.000001000.00000 93 D14 0.04450 -0.02093 0.000001000.00000 94 D15 -0.11432 0.10323 0.000001000.00000 95 D16 0.00211 -0.01263 0.000001000.00000 96 D17 -0.12728 0.08284 0.000001000.00000 97 D18 -0.11932 0.07598 0.000001000.00000 98 D19 -0.11726 0.11065 0.000001000.00000 99 D20 0.04061 -0.06775 0.000001000.00000 100 D21 0.04858 -0.07461 0.000001000.00000 101 D22 0.05064 -0.03994 0.000001000.00000 102 D23 -0.02471 0.01297 0.000001000.00000 103 D24 -0.01675 0.00611 0.000001000.00000 104 D25 -0.01469 0.04078 0.000001000.00000 105 D26 0.01705 -0.00286 0.000001000.00000 106 D27 0.01262 -0.00669 0.000001000.00000 107 D28 -0.00196 0.00369 0.000001000.00000 108 D29 0.01691 0.00356 0.000001000.00000 109 D30 0.01248 -0.00026 0.000001000.00000 110 D31 -0.00209 0.01012 0.000001000.00000 111 D32 0.04019 -0.01423 0.000001000.00000 112 D33 0.03576 -0.01805 0.000001000.00000 113 D34 0.02119 -0.00768 0.000001000.00000 114 D35 0.15685 -0.12948 0.000001000.00000 115 D36 0.15349 -0.08560 0.000001000.00000 116 D37 0.15842 -0.08690 0.000001000.00000 117 D38 0.00514 -0.00847 0.000001000.00000 118 D39 0.00178 0.03542 0.000001000.00000 119 D40 0.00671 0.03411 0.000001000.00000 120 D41 0.05050 -0.07238 0.000001000.00000 121 D42 0.04714 -0.02849 0.000001000.00000 122 D43 0.05207 -0.02980 0.000001000.00000 123 D44 0.01834 0.01579 0.000001000.00000 124 D45 0.03518 0.01873 0.000001000.00000 125 D46 0.03174 -0.00165 0.000001000.00000 126 D47 0.02020 0.00638 0.000001000.00000 127 D48 0.03704 0.00932 0.000001000.00000 128 D49 0.03361 -0.01106 0.000001000.00000 129 D50 0.01511 0.03390 0.000001000.00000 130 D51 0.03195 0.03683 0.000001000.00000 131 D52 0.02852 0.01646 0.000001000.00000 132 D53 -0.03984 0.02289 0.000001000.00000 133 D54 -0.02062 -0.03476 0.000001000.00000 134 D55 -0.02371 -0.03126 0.000001000.00000 135 D56 -0.01901 0.03944 0.000001000.00000 136 D57 0.00021 -0.01821 0.000001000.00000 137 D58 -0.00288 -0.01471 0.000001000.00000 138 D59 -0.02676 0.04901 0.000001000.00000 139 D60 -0.00754 -0.00865 0.000001000.00000 140 D61 -0.01063 -0.00515 0.000001000.00000 141 D62 0.03935 -0.08376 0.000001000.00000 142 D63 0.01260 -0.02730 0.000001000.00000 143 D64 0.01467 -0.04985 0.000001000.00000 144 D65 0.04549 -0.00350 0.000001000.00000 145 D66 0.17780 -0.06222 0.000001000.00000 146 D67 0.06345 -0.00966 0.000001000.00000 147 D68 -0.03495 -0.00441 0.000001000.00000 148 D69 -0.23571 0.09973 0.000001000.00000 149 D70 -0.05552 -0.00093 0.000001000.00000 150 D71 0.12966 -0.13274 0.000001000.00000 151 D72 0.12452 -0.14259 0.000001000.00000 152 D73 -0.07110 -0.02860 0.000001000.00000 153 D74 0.10909 -0.12926 0.000001000.00000 154 D75 -0.02692 0.00028 0.000001000.00000 155 D76 -0.03207 -0.00957 0.000001000.00000 156 D77 -0.22768 0.10442 0.000001000.00000 157 D78 -0.04749 0.00376 0.000001000.00000 158 D79 -0.01751 -0.00521 0.000001000.00000 159 D80 -0.00628 0.00738 0.000001000.00000 160 D81 -0.18118 0.11087 0.000001000.00000 161 D82 -0.16995 0.12346 0.000001000.00000 162 D83 -0.01714 -0.02240 0.000001000.00000 163 D84 -0.00591 -0.00980 0.000001000.00000 164 D85 0.07176 0.01469 0.000001000.00000 165 D86 0.07282 0.00812 0.000001000.00000 166 D87 0.10490 0.02946 0.000001000.00000 167 D88 0.10595 0.02289 0.000001000.00000 168 D89 0.08536 0.01014 0.000001000.00000 169 D90 0.08642 0.00358 0.000001000.00000 170 D91 0.25662 -0.09610 0.000001000.00000 171 D92 0.25767 -0.10267 0.000001000.00000 172 D93 0.06008 0.01254 0.000001000.00000 173 D94 0.06889 0.02248 0.000001000.00000 174 D95 -0.09015 -0.00976 0.000001000.00000 175 D96 -0.08931 -0.01494 0.000001000.00000 RFO step: Lambda0=3.194134047D-06 Lambda=-2.31297139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03699756 RMS(Int)= 0.00053515 Iteration 2 RMS(Cart)= 0.00071415 RMS(Int)= 0.00020882 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 0.00000 0.00000 0.00017 0.00017 2.07782 R2 2.63868 -0.00007 0.00000 0.00174 0.00198 2.64066 R3 2.63552 0.00045 0.00000 0.00113 0.00123 2.63675 R4 2.07772 0.00001 0.00000 -0.00002 -0.00002 2.07770 R5 2.63615 0.00020 0.00000 -0.00348 -0.00337 2.63278 R6 2.08319 -0.00003 0.00000 -0.00026 -0.00026 2.08293 R7 2.81579 0.00011 0.00000 -0.00025 -0.00018 2.81561 R8 4.09996 -0.00045 0.00000 -0.00996 -0.01001 4.08995 R9 2.08285 0.00003 0.00000 -0.00001 -0.00001 2.08284 R10 2.81336 0.00068 0.00000 0.00789 0.00802 2.82138 R11 4.09661 -0.00032 0.00000 0.02285 0.02265 4.11926 R12 2.12819 0.00002 0.00000 -0.00011 -0.00011 2.12807 R13 2.12396 0.00003 0.00000 0.00031 0.00031 2.12426 R14 2.87603 0.00012 0.00000 0.00112 0.00104 2.87707 R15 2.12381 0.00010 0.00000 0.00020 0.00063 2.12444 R16 2.12804 0.00007 0.00000 0.00010 0.00010 2.12814 R17 5.45429 -0.00008 0.00000 -0.02473 -0.02491 5.42938 R18 2.06438 0.00003 0.00000 0.00083 0.00083 2.06521 R19 2.66572 0.00019 0.00000 -0.00193 -0.00220 2.66351 R20 2.81062 0.00018 0.00000 0.00492 0.00490 2.81552 R21 2.06492 -0.00001 0.00000 -0.00045 -0.00045 2.06447 R22 2.81394 -0.00001 0.00000 -0.00466 -0.00471 2.80923 R23 2.30622 0.00040 0.00000 0.00119 0.00119 2.30741 R24 2.30613 0.00059 0.00000 0.00219 0.00219 2.30833 R25 2.66277 0.00051 0.00000 0.00433 0.00443 2.66720 R26 2.66300 0.00039 0.00000 0.00417 0.00426 2.66726 A1 2.10254 -0.00006 0.00000 -0.00231 -0.00226 2.10029 A2 2.10834 -0.00004 0.00000 -0.00179 -0.00172 2.10662 A3 2.05964 0.00009 0.00000 0.00372 0.00357 2.06321 A4 2.10111 0.00005 0.00000 0.00068 0.00073 2.10184 A5 2.06259 -0.00011 0.00000 -0.00225 -0.00239 2.06019 A6 2.10722 0.00005 0.00000 0.00165 0.00172 2.10894 A7 2.10571 -0.00006 0.00000 -0.00595 -0.00591 2.09981 A8 2.08854 0.00008 0.00000 0.00157 0.00161 2.09015 A9 1.60983 0.00002 0.00000 0.01156 0.01146 1.62129 A10 2.02010 -0.00001 0.00000 0.00257 0.00250 2.02260 A11 1.70042 0.00004 0.00000 0.00403 0.00434 1.70476 A12 1.75222 -0.00009 0.00000 -0.01162 -0.01187 1.74035 A13 2.10020 -0.00005 0.00000 0.00335 0.00331 2.10351 A14 2.08705 0.00005 0.00000 0.00735 0.00732 2.09437 A15 1.62665 0.00014 0.00000 -0.00806 -0.00817 1.61848 A16 2.02336 0.00002 0.00000 -0.00138 -0.00158 2.02178 A17 1.70650 -0.00003 0.00000 -0.00690 -0.00665 1.69985 A18 1.73798 -0.00017 0.00000 -0.00797 -0.00817 1.72981 A19 1.87106 0.00003 0.00000 0.00318 0.00321 1.87427 A20 1.92341 0.00002 0.00000 0.00100 0.00106 1.92447 A21 1.98296 -0.00005 0.00000 -0.00270 -0.00284 1.98011 A22 1.85700 -0.00003 0.00000 -0.00351 -0.00353 1.85346 A23 1.90355 0.00003 0.00000 0.00344 0.00361 1.90717 A24 1.92086 0.00001 0.00000 -0.00134 -0.00142 1.91944 A25 1.97906 -0.00004 0.00000 0.00292 0.00265 1.98172 A26 1.92288 0.00006 0.00000 0.00321 0.00338 1.92626 A27 1.87479 0.00000 0.00000 -0.00438 -0.00432 1.87047 A28 1.92313 0.00001 0.00000 -0.00553 -0.00559 1.91754 A29 1.90586 -0.00001 0.00000 -0.00013 0.00002 1.90588 A30 1.85314 -0.00001 0.00000 0.00403 0.00400 1.85714 A31 1.32101 -0.00006 0.00000 0.01452 0.01430 1.33531 A32 1.57444 -0.00005 0.00000 -0.00977 -0.00928 1.56516 A33 1.87132 0.00011 0.00000 0.00939 0.00869 1.88000 A34 1.72042 -0.00002 0.00000 0.02024 0.02036 1.74077 A35 2.19762 -0.00003 0.00000 0.00115 0.00105 2.19867 A36 2.10532 -0.00001 0.00000 -0.00592 -0.00592 2.09940 A37 1.86933 0.00003 0.00000 -0.00404 -0.00407 1.86525 A38 1.87772 -0.00004 0.00000 -0.00666 -0.00711 1.87060 A39 1.55800 -0.00004 0.00000 -0.00336 -0.00294 1.55506 A40 1.75463 0.00008 0.00000 -0.00892 -0.00898 1.74566 A41 1.76040 -0.00013 0.00000 -0.04398 -0.04431 1.71609 A42 2.19697 0.00019 0.00000 0.03197 0.03170 2.22867 A43 0.98880 -0.00004 0.00000 0.00445 0.00564 0.99444 A44 2.20000 -0.00006 0.00000 -0.00011 -0.00016 2.19984 A45 1.86444 0.00009 0.00000 0.00677 0.00683 1.87127 A46 2.09743 -0.00003 0.00000 0.00288 0.00270 2.10013 A47 1.88390 -0.00011 0.00000 -0.00117 -0.00118 1.88272 A48 2.35424 -0.00012 0.00000 -0.00334 -0.00329 2.35095 A49 1.90266 -0.00004 0.00000 0.00063 0.00052 1.90318 A50 2.02628 0.00016 0.00000 0.00271 0.00277 2.02905 A51 2.35362 -0.00012 0.00000 -0.00089 -0.00082 2.35280 A52 1.90422 0.00004 0.00000 -0.00188 -0.00203 1.90219 A53 2.02534 0.00009 0.00000 0.00277 0.00284 2.02818 D1 -0.00665 0.00005 0.00000 0.01439 0.01438 0.00773 D2 -2.98179 0.00009 0.00000 0.01372 0.01384 -2.96795 D3 2.96596 0.00002 0.00000 0.01165 0.01155 2.97750 D4 -0.00918 0.00007 0.00000 0.01098 0.01101 0.00183 D5 0.02865 -0.00002 0.00000 -0.01445 -0.01446 0.01419 D6 -2.70642 -0.00005 0.00000 -0.00994 -0.01004 -2.71646 D7 1.77384 0.00003 0.00000 -0.00355 -0.00334 1.77050 D8 -2.94337 0.00001 0.00000 -0.01165 -0.01157 -2.95494 D9 0.60475 -0.00002 0.00000 -0.00714 -0.00715 0.59760 D10 -1.19818 0.00006 0.00000 -0.00075 -0.00045 -1.19862 D11 2.95644 -0.00007 0.00000 -0.01466 -0.01484 2.94161 D12 -0.60129 0.00000 0.00000 0.01045 0.01047 -0.59082 D13 1.19479 -0.00011 0.00000 -0.00226 -0.00262 1.19217 D14 -0.01809 -0.00003 0.00000 -0.01524 -0.01528 -0.03337 D15 2.70737 0.00004 0.00000 0.00987 0.01003 2.71740 D16 -1.77974 -0.00007 0.00000 -0.00283 -0.00306 -1.78281 D17 1.53910 0.00009 0.00000 -0.01100 -0.01094 1.52816 D18 -2.73007 0.00008 0.00000 -0.01288 -0.01280 -2.74287 D19 -0.56523 0.00006 0.00000 -0.01585 -0.01593 -0.58116 D20 -1.21522 0.00008 0.00000 -0.00478 -0.00482 -1.22004 D21 0.79879 0.00006 0.00000 -0.00666 -0.00667 0.79212 D22 2.96364 0.00005 0.00000 -0.00963 -0.00981 2.95383 D23 -3.02258 0.00008 0.00000 -0.00393 -0.00415 -3.02672 D24 -1.00856 0.00007 0.00000 -0.00581 -0.00600 -1.01456 D25 1.15628 0.00006 0.00000 -0.00878 -0.00913 1.14715 D26 -1.15051 -0.00008 0.00000 -0.05134 -0.05151 -1.20202 D27 1.08297 -0.00011 0.00000 -0.05166 -0.05195 1.03102 D28 3.02001 -0.00006 0.00000 -0.04551 -0.04569 2.97432 D29 0.96663 -0.00013 0.00000 -0.05485 -0.05486 0.91177 D30 -3.08307 -0.00016 0.00000 -0.05517 -0.05530 -3.13838 D31 -1.14603 -0.00011 0.00000 -0.04902 -0.04904 -1.19507 D32 3.02585 -0.00015 0.00000 -0.05389 -0.05397 2.97189 D33 -1.02385 -0.00018 0.00000 -0.05421 -0.05441 -1.07827 D34 0.91319 -0.00013 0.00000 -0.04807 -0.04815 0.86504 D35 0.58893 0.00002 0.00000 -0.03297 -0.03304 0.55589 D36 2.75350 0.00005 0.00000 -0.03562 -0.03583 2.71767 D37 -1.51844 0.00007 0.00000 -0.03160 -0.03173 -1.55018 D38 -2.95106 0.00007 0.00000 -0.00795 -0.00786 -2.95893 D39 -0.78649 0.00010 0.00000 -0.01060 -0.01065 -0.79715 D40 1.22475 0.00012 0.00000 -0.00658 -0.00656 1.21819 D41 -1.14345 -0.00005 0.00000 -0.02060 -0.02033 -1.16378 D42 1.02112 -0.00003 0.00000 -0.02325 -0.02311 0.99800 D43 3.03236 -0.00001 0.00000 -0.01923 -0.01902 3.01334 D44 -0.99010 -0.00005 0.00000 -0.04971 -0.04963 -1.03973 D45 1.24098 -0.00013 0.00000 -0.05268 -0.05253 1.18845 D46 -2.93750 -0.00016 0.00000 -0.05129 -0.05118 -2.98868 D47 -3.10557 -0.00002 0.00000 -0.05055 -0.05053 3.12708 D48 -0.87449 -0.00011 0.00000 -0.05352 -0.05343 -0.92792 D49 1.23022 -0.00014 0.00000 -0.05212 -0.05208 1.17813 D50 1.11683 0.00001 0.00000 -0.04533 -0.04523 1.07160 D51 -2.93527 -0.00008 0.00000 -0.04830 -0.04813 -2.98340 D52 -0.83056 -0.00011 0.00000 -0.04691 -0.04678 -0.87735 D53 -0.01775 0.00000 0.00000 0.03492 0.03493 0.01718 D54 -2.18219 -0.00005 0.00000 0.03280 0.03285 -2.14933 D55 2.07198 -0.00004 0.00000 0.03116 0.03119 2.10318 D56 -2.10368 -0.00003 0.00000 0.03021 0.03018 -2.07350 D57 2.01507 -0.00008 0.00000 0.02810 0.02810 2.04317 D58 -0.01394 -0.00007 0.00000 0.02646 0.02644 0.01250 D59 2.14848 -0.00001 0.00000 0.03321 0.03315 2.18163 D60 -0.01596 -0.00006 0.00000 0.03110 0.03107 0.01512 D61 -2.04497 -0.00005 0.00000 0.02946 0.02941 -2.01556 D62 -0.70987 0.00003 0.00000 0.00558 0.00567 -0.70420 D63 1.48671 0.00002 0.00000 0.00766 0.00748 1.49419 D64 -2.73473 0.00001 0.00000 0.00690 0.00684 -2.72789 D65 -1.21206 0.00001 0.00000 -0.04083 -0.04032 -1.25238 D66 1.43113 -0.00002 0.00000 -0.06780 -0.06849 1.36264 D67 -3.01136 -0.00018 0.00000 -0.07689 -0.07655 -3.08791 D68 -0.05240 -0.00001 0.00000 0.05601 0.05611 0.00370 D69 -1.83897 0.00010 0.00000 0.06595 0.06585 -1.77312 D70 1.81908 0.00010 0.00000 0.04607 0.04591 1.86499 D71 1.74961 -0.00001 0.00000 0.05127 0.05139 1.80100 D72 2.60504 0.00017 0.00000 0.04684 0.04655 2.65159 D73 -0.03696 0.00010 0.00000 0.06122 0.06114 0.02418 D74 -2.66210 0.00010 0.00000 0.04133 0.04119 -2.62090 D75 -1.88482 -0.00004 0.00000 0.03117 0.03138 -1.85344 D76 -1.02939 0.00014 0.00000 0.02673 0.02654 -1.00285 D77 2.61180 0.00007 0.00000 0.04111 0.04112 2.65293 D78 -0.01334 0.00007 0.00000 0.02123 0.02118 0.00784 D79 1.22584 -0.00013 0.00000 -0.03328 -0.03280 1.19303 D80 -1.91824 -0.00018 0.00000 -0.03510 -0.03444 -1.95268 D81 -0.43862 -0.00005 0.00000 -0.03285 -0.03290 -0.47152 D82 2.70049 -0.00010 0.00000 -0.03467 -0.03454 2.66595 D83 -3.11871 -0.00001 0.00000 -0.01639 -0.01658 -3.13529 D84 0.02040 -0.00006 0.00000 -0.01821 -0.01822 0.00218 D85 -1.18211 -0.00002 0.00000 -0.03118 -0.03156 -1.21367 D86 1.95979 -0.00004 0.00000 -0.02638 -0.02679 1.93300 D87 -1.53223 -0.00026 0.00000 -0.07970 -0.07970 -1.61193 D88 1.60968 -0.00028 0.00000 -0.07490 -0.07493 1.53475 D89 -3.13975 -0.00003 0.00000 -0.02250 -0.02234 3.12109 D90 0.00215 -0.00006 0.00000 -0.01771 -0.01757 -0.01542 D91 0.48187 -0.00002 0.00000 -0.03982 -0.03980 0.44207 D92 -2.65941 -0.00004 0.00000 -0.03502 -0.03503 -2.69444 D93 -0.01898 0.00003 0.00000 0.00698 0.00715 -0.01183 D94 3.12065 -0.00001 0.00000 0.00554 0.00584 3.12650 D95 0.01064 0.00001 0.00000 0.00631 0.00608 0.01672 D96 -3.13071 0.00000 0.00000 0.01010 0.00985 -3.12086 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.196733 0.001800 NO RMS Displacement 0.037028 0.001200 NO Predicted change in Energy=-1.294635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258787 -0.757823 0.222652 2 1 0 -1.990015 -1.192834 -0.473802 3 6 0 -0.787585 0.543442 0.029437 4 1 0 -1.148713 1.146625 -0.815902 5 6 0 -0.629824 -1.551394 1.182618 6 1 0 -0.850378 -2.629576 1.244374 7 6 0 0.286180 0.973262 0.806167 8 1 0 0.811205 1.911889 0.565016 9 6 0 -0.092886 -0.925146 2.423373 10 1 0 -0.929359 -0.900294 3.176938 11 1 0 0.711535 -1.571589 2.869070 12 6 0 0.433565 0.487423 2.210202 13 1 0 1.508386 0.547524 2.534220 14 1 0 -0.137822 1.199095 2.869964 15 6 0 1.194572 -1.695249 0.027146 16 1 0 0.671768 -2.309382 -0.710321 17 6 0 1.676959 -0.386801 -0.177486 18 1 0 1.575626 0.199693 -1.093593 19 8 0 2.132975 -3.428658 1.571382 20 8 0 3.663065 0.689300 0.898953 21 8 0 3.076504 -1.404665 1.426490 22 6 0 2.084382 -2.330816 1.039133 23 6 0 2.867704 -0.215258 0.695799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099534 0.000000 3 C 1.397374 2.171115 0.000000 4 H 2.172011 2.509559 1.099473 0.000000 5 C 1.395308 2.173111 2.396467 3.397445 0.000000 6 H 2.171214 2.512992 3.398243 4.312010 1.102240 7 C 2.392503 3.392839 1.393207 2.172574 2.711949 8 H 3.395503 4.308744 2.171548 2.516712 3.801622 9 C 2.496097 3.473381 2.893145 3.987469 1.489954 10 H 2.976009 3.812935 3.465724 4.492300 2.119190 11 H 3.398222 4.314698 3.845027 4.942491 2.154941 12 C 2.892240 3.987591 2.500016 3.477852 2.518631 13 H 3.834648 4.931110 3.397858 4.317686 3.286979 14 H 3.477694 4.509181 2.986748 3.822337 3.264107 15 C 2.633621 3.262662 2.990098 3.778618 2.164309 16 H 2.646662 2.896154 3.288702 3.907593 2.419071 17 C 2.986030 3.766191 2.642375 3.277711 2.920173 18 H 3.268522 3.877765 2.638963 2.897553 3.620974 19 O 4.522884 5.116710 5.165737 6.115701 3.362783 20 O 5.174570 6.114261 4.537137 5.128653 4.850781 21 O 4.545589 5.415311 4.547313 5.421241 3.717239 22 C 3.783877 4.492737 4.186770 5.097710 2.827544 23 C 4.188816 5.091272 3.792203 4.502396 3.775574 6 7 8 9 10 6 H 0.000000 7 C 3.803187 0.000000 8 H 4.883368 1.102191 0.000000 9 C 2.206561 2.522500 3.509935 0.000000 10 H 2.594505 3.257040 4.214270 1.126128 0.000000 11 H 2.489687 3.303447 4.177705 1.124112 1.799431 12 C 3.506710 1.493010 2.208699 1.522480 2.172073 13 H 4.161903 2.158983 2.495059 2.178329 2.907209 14 H 4.220071 2.118971 2.592588 2.171143 2.264553 15 C 2.556645 2.924551 3.667113 2.827103 3.881267 16 H 2.498056 3.636505 4.411922 3.510106 4.433951 17 C 3.665946 2.179819 2.566089 3.191652 4.278871 18 H 4.399585 2.422843 2.503386 4.051944 5.071722 19 O 3.105778 4.834573 5.592967 3.456576 4.283494 20 O 5.612968 3.390073 3.120792 4.363194 5.367158 21 O 4.117520 3.718231 4.107706 3.356895 4.400613 22 C 2.957059 3.768917 4.454920 2.938116 3.962227 23 C 4.466990 2.844122 2.961596 3.500507 4.587267 11 12 13 14 15 11 H 0.000000 12 C 2.179657 0.000000 13 H 2.288610 1.124206 0.000000 14 H 2.897947 1.126163 1.802018 0.000000 15 C 2.885333 3.179453 3.378451 4.270142 0.000000 16 H 3.654854 4.050718 4.403282 5.077725 1.092860 17 C 3.408412 2.830433 2.873105 3.885286 1.409471 18 H 4.425697 3.507443 3.645071 4.432211 2.234292 19 O 2.674544 4.316454 4.138501 5.315912 2.503991 20 O 4.207673 3.491389 2.708660 4.311788 3.541126 21 O 2.775243 3.343550 2.738083 4.381217 2.363106 22 C 2.410354 3.469737 3.294222 4.555261 1.489908 23 C 3.348403 2.951646 2.410265 3.969959 2.331703 16 17 18 19 20 16 H 0.000000 17 C 2.233975 0.000000 18 H 2.694312 1.092472 0.000000 19 O 2.931565 3.538274 4.536260 0.000000 20 O 4.530973 2.502265 2.927005 4.444199 0.000000 21 O 3.341741 2.359558 3.343265 2.237808 2.237641 22 C 2.248672 2.329238 3.348258 1.221027 3.410717 23 C 3.344348 1.486582 2.245791 3.410632 1.221514 21 22 23 21 O 0.000000 22 C 1.411420 0.000000 23 C 1.411451 2.281898 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314660 -0.670124 -0.673741 2 1 0 -2.922702 -1.211085 -1.413080 3 6 0 -2.306984 0.727071 -0.652696 4 1 0 -2.913960 1.298087 -1.369885 5 6 0 -1.384010 -1.346845 0.115450 6 1 0 -1.238605 -2.432924 -0.003807 7 6 0 -1.367555 1.364771 0.154668 8 1 0 -1.196150 2.449786 0.064186 9 6 0 -0.974588 -0.776136 1.429462 10 1 0 -1.707057 -1.146884 2.200306 11 1 0 0.030252 -1.178627 1.732650 12 6 0 -0.952459 0.746065 1.448490 13 1 0 0.068843 1.109618 1.746167 14 1 0 -1.664739 1.116959 2.238009 15 6 0 0.283970 -0.696604 -1.100798 16 1 0 -0.073265 -1.328638 -1.917656 17 6 0 0.298902 0.712747 -1.090080 18 1 0 -0.063810 1.365488 -1.887491 19 8 0 1.859365 -2.234693 0.091840 20 8 0 1.915175 2.209152 0.097252 21 8 0 2.083070 -0.015361 0.271579 22 6 0 1.413919 -1.147556 -0.240749 23 6 0 1.440183 1.134185 -0.235801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193049 0.8791307 0.6736203 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 470.3510428986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.018718 -0.000800 0.015592 Ang= -2.79 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) = -0.503587830574E-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 0.000620337 -0.000692675 0.000713520 2 1 -0.000118124 0.000044817 0.000126308 3 6 0.000258825 -0.000450750 0.000924104 4 1 0.000098265 -0.000079104 -0.000028444 5 6 -0.001082442 0.000998215 -0.000531972 6 1 0.000140334 -0.000072277 0.000096965 7 6 0.001178347 -0.000784890 0.002410654 8 1 -0.000189312 0.000049536 0.000235081 9 6 -0.000013884 0.000391673 -0.000423420 10 1 -0.000048564 0.000180235 -0.000141287 11 1 -0.000061145 -0.000007645 -0.000019446 12 6 -0.001018075 0.000621816 -0.002094561 13 1 -0.000282900 0.000381628 -0.000282979 14 1 0.000144232 -0.000142209 0.000039357 15 6 0.001617021 -0.000229235 0.000303871 16 1 -0.000154690 0.000102668 0.000149882 17 6 -0.000647119 -0.000011098 -0.001302339 18 1 0.000035802 -0.000088376 -0.000172996 19 8 0.000375634 0.001622845 -0.000483675 20 8 -0.001463010 -0.002111321 -0.000072564 21 8 -0.001434680 -0.000119765 -0.001015823 22 6 0.000840924 0.000251973 0.000100536 23 6 0.001204226 0.000143940 0.001469227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410654 RMS 0.000776364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002533530 RMS 0.000435728 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 26 27 31 32 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 --- -0.10312 0.00047 0.00224 0.00684 0.00819 Eigenvalues --- 0.01127 0.01271 0.01417 0.01709 0.01758 Eigenvalues --- 0.02192 0.02413 0.02564 0.02900 0.03066 Eigenvalues --- 0.03453 0.03571 0.03773 0.04059 0.04420 Eigenvalues --- 0.04437 0.04781 0.05063 0.05181 0.05508 Eigenvalues --- 0.06608 0.06850 0.07753 0.08506 0.09012 Eigenvalues --- 0.09958 0.10157 0.10822 0.11118 0.11712 Eigenvalues --- 0.13415 0.14406 0.15430 0.15579 0.22949 Eigenvalues --- 0.25057 0.28179 0.29289 0.32711 0.33029 Eigenvalues --- 0.34153 0.35386 0.36293 0.38446 0.39739 Eigenvalues --- 0.40041 0.40123 0.40170 0.40756 0.41274 Eigenvalues --- 0.42440 0.42835 0.44773 0.45522 0.55329 Eigenvalues --- 0.61758 0.96079 0.990171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53623 0.48936 0.16946 -0.16780 -0.15778 D72 D9 R19 D74 D82 1 -0.14342 -0.14222 -0.14200 -0.13529 0.12896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00406 -0.00046 0.00077 -0.10312 2 R2 -0.04898 0.16946 0.00007 0.00047 3 R3 0.06940 -0.15778 0.00006 0.00224 4 R4 -0.00405 0.00056 -0.00025 0.00684 5 R5 0.04936 -0.16780 0.00005 0.00819 6 R6 -0.00443 -0.00398 -0.00006 0.01127 7 R7 0.00334 -0.02638 -0.00005 0.01271 8 R8 -0.21285 0.53623 0.00001 0.01417 9 R9 -0.00442 0.00165 0.00010 0.01709 10 R10 0.02195 -0.04485 -0.00011 0.01758 11 R11 -0.22964 0.48936 0.00016 0.02192 12 R12 -0.00771 0.00530 0.00014 0.02413 13 R13 -0.00744 0.00073 0.00006 0.02564 14 R14 0.00997 0.01869 0.00006 0.02900 15 R15 0.00576 0.00832 0.00024 0.03066 16 R16 -0.00772 0.00300 -0.00007 0.03453 17 R17 0.12982 0.03552 -0.00032 0.03571 18 R18 -0.00314 -0.01789 0.00021 0.03773 19 R19 0.05079 -0.14200 -0.00022 0.04059 20 R20 0.00673 0.02394 -0.00012 0.04420 21 R21 -0.00309 -0.02018 -0.00049 0.04437 22 R22 0.00496 0.02594 0.00008 0.04781 23 R23 0.00514 -0.00318 -0.00039 0.05063 24 R24 0.00507 -0.00269 -0.00009 0.05181 25 R25 0.00178 -0.00440 -0.00054 0.05508 26 R26 0.00760 -0.01015 -0.00005 0.06608 27 A1 0.00697 -0.04232 -0.00006 0.06850 28 A2 0.00551 0.02772 -0.00027 0.07753 29 A3 -0.01010 0.01938 -0.00024 0.08506 30 A4 0.01526 -0.04053 0.00050 0.09012 31 A5 -0.02841 0.01275 0.00021 0.09958 32 A6 0.01507 0.02910 -0.00066 0.10157 33 A7 -0.01433 0.01696 -0.00019 0.10822 34 A8 -0.04611 0.02819 0.00007 0.11118 35 A9 0.06176 -0.01827 0.00013 0.11712 36 A10 -0.00066 0.01232 -0.00073 0.13415 37 A11 0.02340 -0.03316 0.00000 0.14406 38 A12 0.06757 -0.09383 -0.00028 0.15430 39 A13 -0.01272 0.00867 -0.00050 0.15579 40 A14 -0.02721 0.03180 0.00015 0.22949 41 A15 0.05740 -0.00218 -0.00267 0.25057 42 A16 -0.01319 -0.00114 0.00067 0.28179 43 A17 0.00533 -0.00576 -0.00021 0.29289 44 A18 0.07753 -0.09695 -0.00179 0.32711 45 A19 -0.01120 -0.00766 0.00006 0.33029 46 A20 0.01869 0.00300 -0.00076 0.34153 47 A21 -0.01578 0.01394 0.00017 0.35386 48 A22 0.00330 -0.00272 0.00016 0.36293 49 A23 0.00564 -0.02665 0.00128 0.38446 50 A24 0.00023 0.01782 0.00043 0.39739 51 A25 -0.02353 0.02475 -0.00066 0.40041 52 A26 -0.01207 0.02778 0.00006 0.40123 53 A27 0.02677 -0.04036 -0.00033 0.40170 54 A28 0.01895 0.00610 0.00011 0.40756 55 A29 -0.00439 -0.02463 -0.00015 0.41274 56 A30 -0.00451 0.00312 -0.00071 0.42440 57 A31 -0.06491 0.06987 0.00025 0.42835 58 A32 0.14349 -0.10250 0.00025 0.44773 59 A33 0.00481 -0.01907 -0.00075 0.45522 60 A34 -0.00829 -0.00604 -0.00076 0.55329 61 A35 -0.05747 0.03754 -0.00157 0.61758 62 A36 -0.00750 0.01462 -0.00035 0.96079 63 A37 -0.01331 0.01773 -0.00339 0.99017 64 A38 -0.00485 -0.00006 0.000001000.00000 65 A39 0.17098 -0.08382 0.000001000.00000 66 A40 -0.01635 -0.01084 0.000001000.00000 67 A41 0.02265 0.01752 0.000001000.00000 68 A42 0.11164 -0.09782 0.000001000.00000 69 A43 -0.02178 0.00344 0.000001000.00000 70 A44 -0.04281 0.03605 0.000001000.00000 71 A45 -0.00525 0.01268 0.000001000.00000 72 A46 -0.03545 0.00107 0.000001000.00000 73 A47 -0.00250 -0.02150 0.000001000.00000 74 A48 -0.01833 0.00638 0.000001000.00000 75 A49 0.01403 -0.00639 0.000001000.00000 76 A50 0.00433 0.00007 0.000001000.00000 77 A51 -0.01612 0.00244 0.000001000.00000 78 A52 0.00863 -0.00242 0.000001000.00000 79 A53 0.00748 0.00000 0.000001000.00000 80 D1 -0.07814 0.00607 0.000001000.00000 81 D2 -0.09242 -0.00580 0.000001000.00000 82 D3 -0.06206 0.04009 0.000001000.00000 83 D4 -0.07634 0.02822 0.000001000.00000 84 D5 0.03346 0.04705 0.000001000.00000 85 D6 0.20314 -0.11525 0.000001000.00000 86 D7 0.09583 -0.00004 0.000001000.00000 87 D8 0.01718 0.02008 0.000001000.00000 88 D9 0.18686 -0.14222 0.000001000.00000 89 D10 0.07955 -0.02701 0.000001000.00000 90 D11 0.05824 -0.00777 0.000001000.00000 91 D12 -0.10121 0.10795 0.000001000.00000 92 D13 0.01909 -0.00105 0.000001000.00000 93 D14 0.04391 -0.01277 0.000001000.00000 94 D15 -0.11554 0.10296 0.000001000.00000 95 D16 0.00475 -0.00604 0.000001000.00000 96 D17 -0.12192 0.08121 0.000001000.00000 97 D18 -0.11450 0.07528 0.000001000.00000 98 D19 -0.11141 0.11128 0.000001000.00000 99 D20 0.04303 -0.07501 0.000001000.00000 100 D21 0.05046 -0.08093 0.000001000.00000 101 D22 0.05354 -0.04493 0.000001000.00000 102 D23 -0.02017 0.01019 0.000001000.00000 103 D24 -0.01275 0.00426 0.000001000.00000 104 D25 -0.00966 0.04026 0.000001000.00000 105 D26 0.02023 -0.01161 0.000001000.00000 106 D27 0.01698 -0.01685 0.000001000.00000 107 D28 0.00050 -0.00581 0.000001000.00000 108 D29 0.02052 -0.00241 0.000001000.00000 109 D30 0.01727 -0.00765 0.000001000.00000 110 D31 0.00079 0.00338 0.000001000.00000 111 D32 0.04252 -0.02125 0.000001000.00000 112 D33 0.03927 -0.02649 0.000001000.00000 113 D34 0.02279 -0.01545 0.000001000.00000 114 D35 0.16302 -0.12553 0.000001000.00000 115 D36 0.16125 -0.07769 0.000001000.00000 116 D37 0.16459 -0.08210 0.000001000.00000 117 D38 0.01104 -0.01333 0.000001000.00000 118 D39 0.00928 0.03451 0.000001000.00000 119 D40 0.01261 0.03010 0.000001000.00000 120 D41 0.05486 -0.07194 0.000001000.00000 121 D42 0.05310 -0.02409 0.000001000.00000 122 D43 0.05643 -0.02851 0.000001000.00000 123 D44 0.02215 0.00508 0.000001000.00000 124 D45 0.04000 0.01189 0.000001000.00000 125 D46 0.03598 -0.00439 0.000001000.00000 126 D47 0.02399 -0.00258 0.000001000.00000 127 D48 0.04185 0.00424 0.000001000.00000 128 D49 0.03783 -0.01204 0.000001000.00000 129 D50 0.01844 0.02245 0.000001000.00000 130 D51 0.03630 0.02927 0.000001000.00000 131 D52 0.03228 0.01298 0.000001000.00000 132 D53 -0.04732 0.01968 0.000001000.00000 133 D54 -0.02887 -0.03964 0.000001000.00000 134 D55 -0.03166 -0.03268 0.000001000.00000 135 D56 -0.02678 0.03898 0.000001000.00000 136 D57 -0.00832 -0.02034 0.000001000.00000 137 D58 -0.01112 -0.01338 0.000001000.00000 138 D59 -0.03415 0.04751 0.000001000.00000 139 D60 -0.01569 -0.01181 0.000001000.00000 140 D61 -0.01849 -0.00485 0.000001000.00000 141 D62 0.03591 -0.08113 0.000001000.00000 142 D63 0.01071 -0.02505 0.000001000.00000 143 D64 0.01292 -0.04929 0.000001000.00000 144 D65 0.05006 -0.00804 0.000001000.00000 145 D66 0.18352 -0.06114 0.000001000.00000 146 D67 0.07014 -0.01198 0.000001000.00000 147 D68 -0.03789 0.00514 0.000001000.00000 148 D69 -0.24003 0.09915 0.000001000.00000 149 D70 -0.06050 -0.00182 0.000001000.00000 150 D71 0.12860 -0.12832 0.000001000.00000 151 D72 0.12248 -0.14342 0.000001000.00000 152 D73 -0.07354 -0.03431 0.000001000.00000 153 D74 0.10599 -0.13529 0.000001000.00000 154 D75 -0.02490 0.01228 0.000001000.00000 155 D76 -0.03102 -0.00282 0.000001000.00000 156 D77 -0.22703 0.10629 0.000001000.00000 157 D78 -0.04751 0.00531 0.000001000.00000 158 D79 -0.01204 -0.00965 0.000001000.00000 159 D80 -0.00150 0.00768 0.000001000.00000 160 D81 -0.17467 0.11163 0.000001000.00000 161 D82 -0.16413 0.12896 0.000001000.00000 162 D83 -0.01418 -0.02736 0.000001000.00000 163 D84 -0.00364 -0.01003 0.000001000.00000 164 D85 0.06970 0.00634 0.000001000.00000 165 D86 0.07027 0.00045 0.000001000.00000 166 D87 0.10763 0.02124 0.000001000.00000 167 D88 0.10821 0.01535 0.000001000.00000 168 D89 0.08323 0.00681 0.000001000.00000 169 D90 0.08381 0.00092 0.000001000.00000 170 D91 0.25366 -0.09890 0.000001000.00000 171 D92 0.25424 -0.10479 0.000001000.00000 172 D93 0.05613 0.01073 0.000001000.00000 173 D94 0.06441 0.02448 0.000001000.00000 174 D95 -0.08568 -0.00761 0.000001000.00000 175 D96 -0.08514 -0.01228 0.000001000.00000 RFO step: Lambda0=5.778448490D-06 Lambda=-1.27063248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00934395 RMS(Int)= 0.00005246 Iteration 2 RMS(Cart)= 0.00005754 RMS(Int)= 0.00002384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07782 -0.00002 0.00000 -0.00008 -0.00008 2.07774 R2 2.64066 -0.00020 0.00000 -0.00125 -0.00122 2.63943 R3 2.63675 -0.00160 0.00000 -0.00168 -0.00166 2.63509 R4 2.07770 -0.00005 0.00000 0.00000 0.00000 2.07770 R5 2.63278 -0.00037 0.00000 0.00240 0.00240 2.63518 R6 2.08293 0.00005 0.00000 -0.00005 -0.00005 2.08288 R7 2.81561 -0.00048 0.00000 -0.00036 -0.00038 2.81523 R8 4.08995 0.00067 0.00000 0.01584 0.01584 4.10579 R9 2.08284 -0.00010 0.00000 0.00009 0.00009 2.08293 R10 2.82138 -0.00253 0.00000 -0.00544 -0.00540 2.81598 R11 4.11926 0.00017 0.00000 -0.02069 -0.02066 4.09860 R12 2.12807 -0.00005 0.00000 0.00011 0.00011 2.12818 R13 2.12426 -0.00005 0.00000 -0.00021 -0.00021 2.12405 R14 2.87707 -0.00051 0.00000 -0.00081 -0.00082 2.87625 R15 2.12444 -0.00022 0.00000 -0.00079 -0.00075 2.12369 R16 2.12814 -0.00014 0.00000 0.00010 0.00010 2.12824 R17 5.42938 -0.00005 0.00000 0.03597 0.03591 5.46529 R18 2.06521 -0.00008 0.00000 -0.00064 -0.00064 2.06456 R19 2.66351 -0.00062 0.00000 0.00116 0.00114 2.66466 R20 2.81552 -0.00066 0.00000 -0.00330 -0.00330 2.81222 R21 2.06447 0.00009 0.00000 0.00027 0.00027 2.06475 R22 2.80923 0.00002 0.00000 0.00320 0.00320 2.81243 R23 2.30741 -0.00166 0.00000 -0.00086 -0.00086 2.30655 R24 2.30833 -0.00253 0.00000 -0.00173 -0.00173 2.30659 R25 2.66720 -0.00200 0.00000 -0.00267 -0.00266 2.66454 R26 2.66726 -0.00158 0.00000 -0.00322 -0.00321 2.66404 A1 2.10029 0.00018 0.00000 0.00096 0.00096 2.10125 A2 2.10662 0.00013 0.00000 0.00108 0.00108 2.10770 A3 2.06321 -0.00029 0.00000 -0.00149 -0.00150 2.06171 A4 2.10184 -0.00019 0.00000 -0.00036 -0.00035 2.10149 A5 2.06019 0.00038 0.00000 0.00086 0.00084 2.06104 A6 2.10894 -0.00019 0.00000 -0.00096 -0.00096 2.10798 A7 2.09981 0.00016 0.00000 0.00288 0.00288 2.10269 A8 2.09015 -0.00025 0.00000 -0.00048 -0.00050 2.08965 A9 1.62129 0.00004 0.00000 -0.00271 -0.00270 1.61859 A10 2.02260 0.00006 0.00000 -0.00030 -0.00030 2.02230 A11 1.70476 -0.00002 0.00000 -0.00270 -0.00269 1.70207 A12 1.74035 0.00006 0.00000 0.00023 0.00023 1.74058 A13 2.10351 0.00024 0.00000 -0.00067 -0.00070 2.10282 A14 2.09437 -0.00027 0.00000 -0.00565 -0.00571 2.08866 A15 1.61848 -0.00042 0.00000 0.00121 0.00121 1.61969 A16 2.02178 -0.00005 0.00000 0.00024 0.00017 2.02195 A17 1.69985 0.00000 0.00000 0.00195 0.00195 1.70179 A18 1.72981 0.00066 0.00000 0.01303 0.01306 1.74287 A19 1.87427 -0.00008 0.00000 -0.00102 -0.00103 1.87325 A20 1.92447 -0.00004 0.00000 -0.00016 -0.00013 1.92434 A21 1.98011 0.00018 0.00000 0.00079 0.00076 1.98087 A22 1.85346 0.00008 0.00000 0.00119 0.00118 1.85465 A23 1.90717 -0.00004 0.00000 -0.00214 -0.00212 1.90505 A24 1.91944 -0.00011 0.00000 0.00128 0.00128 1.92072 A25 1.98172 0.00012 0.00000 -0.00032 -0.00040 1.98131 A26 1.92626 -0.00014 0.00000 -0.00096 -0.00090 1.92536 A27 1.87047 0.00008 0.00000 0.00147 0.00151 1.87198 A28 1.91754 -0.00001 0.00000 0.00264 0.00263 1.92017 A29 1.90588 -0.00005 0.00000 -0.00104 -0.00103 1.90485 A30 1.85714 -0.00001 0.00000 -0.00196 -0.00198 1.85516 A31 1.33531 0.00000 0.00000 -0.01254 -0.01254 1.32277 A32 1.56516 -0.00003 0.00000 -0.00254 -0.00254 1.56262 A33 1.88000 -0.00018 0.00000 -0.00550 -0.00550 1.87451 A34 1.74077 0.00024 0.00000 -0.00233 -0.00232 1.73845 A35 2.19867 0.00012 0.00000 0.00109 0.00105 2.19973 A36 2.09940 0.00010 0.00000 0.00203 0.00202 2.10143 A37 1.86525 -0.00021 0.00000 0.00227 0.00225 1.86750 A38 1.87060 0.00004 0.00000 0.00498 0.00496 1.87557 A39 1.55506 0.00031 0.00000 0.01051 0.01053 1.56559 A40 1.74566 -0.00030 0.00000 -0.00790 -0.00792 1.73774 A41 1.71609 0.00012 0.00000 0.00802 0.00800 1.72409 A42 2.22867 -0.00026 0.00000 0.00011 0.00009 2.22876 A43 0.99444 0.00008 0.00000 -0.00528 -0.00521 0.98923 A44 2.19984 0.00012 0.00000 -0.00135 -0.00142 2.19842 A45 1.87127 -0.00044 0.00000 -0.00402 -0.00401 1.86727 A46 2.10013 0.00028 0.00000 0.00100 0.00101 2.10114 A47 1.88272 0.00022 0.00000 0.00070 0.00070 1.88342 A48 2.35095 0.00042 0.00000 0.00262 0.00262 2.35357 A49 1.90318 0.00035 0.00000 -0.00006 -0.00007 1.90311 A50 2.02905 -0.00077 0.00000 -0.00256 -0.00255 2.02649 A51 2.35280 0.00049 0.00000 0.00063 0.00064 2.35344 A52 1.90219 0.00007 0.00000 0.00113 0.00111 1.90330 A53 2.02818 -0.00056 0.00000 -0.00175 -0.00174 2.02644 D1 0.00773 -0.00011 0.00000 -0.00888 -0.00888 -0.00115 D2 -2.96795 -0.00012 0.00000 -0.00567 -0.00567 -2.97362 D3 2.97750 0.00000 0.00000 -0.00516 -0.00515 2.97235 D4 0.00183 0.00000 0.00000 -0.00196 -0.00195 -0.00012 D5 0.01419 -0.00001 0.00000 0.01145 0.01145 0.02564 D6 -2.71646 0.00006 0.00000 0.00569 0.00569 -2.71077 D7 1.77050 0.00001 0.00000 0.00712 0.00712 1.77763 D8 -2.95494 -0.00014 0.00000 0.00774 0.00773 -2.94721 D9 0.59760 -0.00007 0.00000 0.00197 0.00197 0.59956 D10 -1.19862 -0.00011 0.00000 0.00341 0.00340 -1.19522 D11 2.94161 0.00004 0.00000 0.00801 0.00800 2.94960 D12 -0.59082 -0.00021 0.00000 -0.00987 -0.00986 -0.60068 D13 1.19217 0.00026 0.00000 0.00509 0.00508 1.19725 D14 -0.03337 0.00003 0.00000 0.01116 0.01115 -0.02221 D15 2.71740 -0.00021 0.00000 -0.00672 -0.00670 2.71069 D16 -1.78281 0.00025 0.00000 0.00824 0.00824 -1.77456 D17 1.52816 -0.00014 0.00000 0.00638 0.00637 1.53452 D18 -2.74287 -0.00010 0.00000 0.00714 0.00713 -2.73574 D19 -0.58116 -0.00014 0.00000 0.00929 0.00927 -0.57189 D20 -1.22004 -0.00010 0.00000 0.00014 0.00013 -1.21991 D21 0.79212 -0.00006 0.00000 0.00090 0.00090 0.79302 D22 2.95383 -0.00010 0.00000 0.00304 0.00303 2.95687 D23 -3.02672 -0.00012 0.00000 0.00320 0.00319 -3.02353 D24 -1.01456 -0.00009 0.00000 0.00396 0.00395 -1.01061 D25 1.14715 -0.00013 0.00000 0.00610 0.00609 1.15324 D26 -1.20202 -0.00011 0.00000 0.00597 0.00595 -1.19607 D27 1.03102 -0.00004 0.00000 0.00479 0.00477 1.03579 D28 2.97432 -0.00023 0.00000 0.00462 0.00460 2.97892 D29 0.91177 0.00006 0.00000 0.00801 0.00801 0.91979 D30 -3.13838 0.00013 0.00000 0.00683 0.00683 -3.13154 D31 -1.19507 -0.00006 0.00000 0.00667 0.00666 -1.18841 D32 2.97189 0.00013 0.00000 0.00704 0.00704 2.97893 D33 -1.07827 0.00021 0.00000 0.00586 0.00586 -1.07240 D34 0.86504 0.00002 0.00000 0.00570 0.00569 0.87073 D35 0.55589 0.00005 0.00000 0.02079 0.02076 0.57666 D36 2.71767 0.00002 0.00000 0.02328 0.02323 2.74091 D37 -1.55018 -0.00002 0.00000 0.02127 0.02126 -1.52892 D38 -2.95893 -0.00013 0.00000 0.00359 0.00359 -2.95533 D39 -0.79715 -0.00015 0.00000 0.00608 0.00606 -0.79108 D40 1.21819 -0.00019 0.00000 0.00408 0.00409 1.22228 D41 -1.16378 0.00021 0.00000 0.01284 0.01289 -1.15089 D42 0.99800 0.00018 0.00000 0.01534 0.01536 1.01336 D43 3.01334 0.00014 0.00000 0.01333 0.01338 3.02672 D44 -1.03973 -0.00013 0.00000 0.00335 0.00333 -1.03641 D45 1.18845 0.00013 0.00000 0.00698 0.00700 1.19546 D46 -2.98868 0.00046 0.00000 0.00937 0.00936 -2.97932 D47 3.12708 -0.00029 0.00000 0.00356 0.00355 3.13063 D48 -0.92792 -0.00003 0.00000 0.00718 0.00723 -0.92069 D49 1.17813 0.00029 0.00000 0.00958 0.00958 1.18772 D50 1.07160 -0.00040 0.00000 -0.00019 -0.00022 1.07138 D51 -2.98340 -0.00014 0.00000 0.00343 0.00346 -2.97994 D52 -0.87735 0.00019 0.00000 0.00583 0.00581 -0.87153 D53 0.01718 -0.00010 0.00000 -0.02021 -0.02022 -0.00304 D54 -2.14933 0.00000 0.00000 -0.02074 -0.02077 -2.17011 D55 2.10318 0.00005 0.00000 -0.01928 -0.01928 2.08389 D56 -2.07350 -0.00008 0.00000 -0.01793 -0.01793 -2.09143 D57 2.04317 0.00002 0.00000 -0.01846 -0.01848 2.02469 D58 0.01250 0.00006 0.00000 -0.01700 -0.01699 -0.00449 D59 2.18163 -0.00010 0.00000 -0.01885 -0.01886 2.16277 D60 0.01512 0.00000 0.00000 -0.01939 -0.01941 -0.00429 D61 -2.01556 0.00004 0.00000 -0.01792 -0.01792 -2.03348 D62 -0.70420 -0.00005 0.00000 0.00071 0.00083 -0.70338 D63 1.49419 0.00000 0.00000 0.00151 0.00156 1.49575 D64 -2.72789 -0.00007 0.00000 0.00055 0.00059 -2.72730 D65 -1.25238 -0.00019 0.00000 0.00559 0.00562 -1.24675 D66 1.36264 -0.00015 0.00000 0.01736 0.01735 1.37999 D67 -3.08791 0.00041 0.00000 0.01534 0.01541 -3.07250 D68 0.00370 0.00049 0.00000 -0.00361 -0.00358 0.00012 D69 -1.77312 -0.00001 0.00000 -0.02089 -0.02088 -1.79400 D70 1.86499 0.00000 0.00000 -0.01211 -0.01211 1.85288 D71 1.80100 0.00037 0.00000 -0.01095 -0.01093 1.79007 D72 2.65159 -0.00026 0.00000 -0.01620 -0.01622 2.63537 D73 0.02418 -0.00013 0.00000 -0.02824 -0.02823 -0.00405 D74 -2.62090 -0.00013 0.00000 -0.01945 -0.01946 -2.64036 D75 -1.85344 0.00039 0.00000 0.00031 0.00035 -1.85309 D76 -1.00285 -0.00024 0.00000 -0.00494 -0.00494 -1.00780 D77 2.65293 -0.00011 0.00000 -0.01697 -0.01695 2.63597 D78 0.00784 -0.00011 0.00000 -0.00819 -0.00818 -0.00034 D79 1.19303 0.00014 0.00000 0.01463 0.01464 1.20767 D80 -1.95268 0.00029 0.00000 0.01488 0.01490 -1.93778 D81 -0.47152 0.00000 0.00000 0.01858 0.01858 -0.45293 D82 2.66595 0.00016 0.00000 0.01882 0.01884 2.68479 D83 -3.13529 -0.00003 0.00000 0.00842 0.00842 -3.12687 D84 0.00218 0.00012 0.00000 0.00867 0.00868 0.01085 D85 -1.21367 -0.00024 0.00000 0.00783 0.00783 -1.20584 D86 1.93300 -0.00015 0.00000 0.00613 0.00615 1.93915 D87 -1.61193 0.00043 0.00000 0.01768 0.01769 -1.59423 D88 1.53475 0.00052 0.00000 0.01599 0.01601 1.55076 D89 3.12109 -0.00003 0.00000 0.00684 0.00682 3.12790 D90 -0.01542 0.00006 0.00000 0.00514 0.00513 -0.01029 D91 0.44207 0.00001 0.00000 0.01571 0.01571 0.45778 D92 -2.69444 0.00010 0.00000 0.01401 0.01403 -2.68041 D93 -0.01183 -0.00009 0.00000 -0.00546 -0.00546 -0.01729 D94 3.12650 0.00004 0.00000 -0.00525 -0.00524 3.12125 D95 0.01672 0.00002 0.00000 0.00036 0.00036 0.01708 D96 -3.12086 0.00009 0.00000 -0.00098 -0.00098 -3.12183 Item Value Threshold Converged? Maximum Force 0.002534 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.045905 0.001800 NO RMS Displacement 0.009346 0.001200 NO Predicted change in Energy=-6.162599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259684 -0.758319 0.228335 2 1 0 -1.998464 -1.191151 -0.461410 3 6 0 -0.782940 0.539420 0.029757 4 1 0 -1.141019 1.140057 -0.818682 5 6 0 -0.629972 -1.550361 1.187793 6 1 0 -0.847056 -2.629061 1.252220 7 6 0 0.295509 0.968185 0.802854 8 1 0 0.818644 1.907646 0.560618 9 6 0 -0.087498 -0.921482 2.424562 10 1 0 -0.920263 -0.898828 3.182376 11 1 0 0.721889 -1.564829 2.865437 12 6 0 0.430058 0.493536 2.208966 13 1 0 1.499935 0.567199 2.544945 14 1 0 -0.154752 1.203622 2.858688 15 6 0 1.195862 -1.696998 0.019283 16 1 0 0.665449 -2.306035 -0.716470 17 6 0 1.675483 -0.386044 -0.179903 18 1 0 1.584713 0.197622 -1.099091 19 8 0 2.140644 -3.438951 1.548814 20 8 0 3.649543 0.687690 0.923245 21 8 0 3.068236 -1.409755 1.427674 22 6 0 2.084685 -2.337107 1.026698 23 6 0 2.860055 -0.217288 0.705121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099494 0.000000 3 C 1.396726 2.171087 0.000000 4 H 2.171211 2.509460 1.099470 0.000000 5 C 1.394427 2.172941 2.394082 3.394916 0.000000 6 H 2.172160 2.515920 3.396733 4.310603 1.102212 7 C 2.393641 3.394615 1.394479 2.173138 2.710677 8 H 3.396650 4.310821 2.172309 2.516334 3.801269 9 C 2.494806 3.471793 2.890149 3.984781 1.489753 10 H 2.976795 3.811188 3.467913 4.496026 2.118284 11 H 3.395792 4.313684 3.838418 4.935541 2.154583 12 C 2.888819 3.983316 2.494478 3.471732 2.518725 13 H 3.839164 4.936472 3.396830 4.314717 3.295819 14 H 3.462491 4.489684 2.972984 3.807862 3.256093 15 C 2.637144 3.269659 2.986190 3.769891 2.172691 16 H 2.644658 2.899044 3.278917 3.892213 2.423918 17 C 2.986713 3.771648 2.635201 3.266451 2.922559 18 H 3.281232 3.895444 2.645167 2.897659 3.631820 19 O 4.526774 5.121115 5.165492 6.110782 3.372451 20 O 5.164722 6.111243 4.524070 5.117463 4.836642 21 O 4.538026 5.411828 4.537071 5.409758 3.708646 22 C 3.783485 4.494417 4.182292 5.089327 2.830951 23 C 4.182379 5.090620 3.781552 4.491431 3.767007 6 7 8 9 10 6 H 0.000000 7 C 3.800995 0.000000 8 H 4.882067 1.102240 0.000000 9 C 2.206160 2.519419 3.507041 0.000000 10 H 2.593178 3.259750 4.215887 1.126185 0.000000 11 H 2.489307 3.294270 4.168889 1.124000 1.800186 12 C 3.506708 1.490150 2.206299 1.522045 2.170155 13 H 4.170801 2.155530 2.489680 2.179588 2.900502 14 H 4.213013 2.117692 2.593120 2.170035 2.260769 15 C 2.561716 2.920243 3.664532 2.834396 3.888473 16 H 2.503549 3.628459 4.405624 3.514256 4.437986 17 C 3.666784 2.168888 2.558038 3.190303 4.278524 18 H 4.408208 2.423470 2.503134 4.057686 5.080165 19 O 3.109701 4.835683 5.595562 3.474076 4.299989 20 O 5.597183 3.367894 3.103833 4.336918 5.338898 21 O 4.104510 3.705808 4.100926 3.345273 4.387271 22 C 2.954860 3.765131 4.453988 2.945572 3.968036 23 C 4.456303 2.826976 2.950184 3.484312 4.570787 11 12 13 14 15 11 H 0.000000 12 C 2.180135 0.000000 13 H 2.292077 1.123808 0.000000 14 H 2.903940 1.126216 1.800405 0.000000 15 C 2.888375 3.190550 3.405586 4.277847 0.000000 16 H 3.658228 4.056006 4.425908 5.076630 1.092518 17 C 3.401908 2.833980 2.892108 3.887137 1.410075 18 H 4.423595 3.516253 3.663710 4.438670 2.234178 19 O 2.694197 4.338936 4.177562 5.342106 2.503293 20 O 4.173381 3.472154 2.695411 4.299393 3.538987 21 O 2.756185 3.345581 2.759748 4.389213 2.360478 22 C 2.415489 3.485410 3.328963 4.572529 1.488163 23 C 3.324844 2.944776 2.418739 3.968110 2.330119 16 17 18 19 20 16 H 0.000000 17 C 2.234823 0.000000 18 H 2.694391 1.092617 0.000000 19 O 2.931076 3.539079 4.532673 0.000000 20 O 4.533858 2.503349 2.931473 4.438161 0.000000 21 O 3.342762 2.360519 3.342012 2.234444 2.234198 22 C 2.248072 2.330231 3.345714 1.220573 3.407180 23 C 3.346652 1.488274 2.248073 3.407122 1.220596 21 22 23 21 O 0.000000 22 C 1.410013 0.000000 23 C 1.409751 2.279965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307845 -0.698324 -0.662779 2 1 0 -2.917324 -1.254787 -1.389258 3 6 0 -2.306697 0.698401 -0.664130 4 1 0 -2.914331 1.254670 -1.392265 5 6 0 -1.372106 -1.355701 0.135140 6 1 0 -1.213235 -2.441442 0.031229 7 6 0 -1.369600 1.354974 0.132948 8 1 0 -1.209872 2.440623 0.029097 9 6 0 -0.965520 -0.761137 1.439190 10 1 0 -1.691109 -1.130729 2.217147 11 1 0 0.045688 -1.145840 1.743881 12 6 0 -0.966324 0.760908 1.438705 13 1 0 0.043189 1.146232 1.747497 14 1 0 -1.695859 1.130032 2.213231 15 6 0 0.292799 -0.705166 -1.099964 16 1 0 -0.066416 -1.347967 -1.907038 17 6 0 0.292220 0.704909 -1.099871 18 1 0 -0.064623 1.346423 -1.909151 19 8 0 1.887800 -2.218798 0.096434 20 8 0 1.885294 2.219362 0.098169 21 8 0 2.076851 0.000444 0.275220 22 6 0 1.425761 -1.139855 -0.238529 23 6 0 1.424702 1.140110 -0.237870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199429 0.8805919 0.6752331 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 470.5297258511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004265 0.000507 -0.004366 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504183656507E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 0.000062023 -0.000204957 0.000137328 2 1 0.000022722 -0.000013800 -0.000012786 3 6 0.000177023 -0.000006122 0.000080278 4 1 -0.000014581 0.000010258 0.000018366 5 6 -0.000021430 0.000072870 -0.000100092 6 1 -0.000019525 -0.000001741 0.000019687 7 6 0.000027171 0.000013664 0.000215552 8 1 -0.000007358 0.000017237 0.000015858 9 6 -0.000076892 -0.000009799 -0.000104384 10 1 -0.000014633 -0.000004214 -0.000021395 11 1 0.000023595 0.000006224 -0.000021570 12 6 -0.000203132 0.000109673 -0.000182700 13 1 0.000108934 0.000024591 -0.000094261 14 1 0.000032622 0.000002062 0.000030421 15 6 -0.000012692 0.000024985 0.000110124 16 1 0.000016870 0.000035089 -0.000039576 17 6 0.000020922 -0.000165532 -0.000037452 18 1 -0.000049297 0.000033891 0.000018388 19 8 0.000009739 0.000179683 -0.000014614 20 8 -0.000118126 -0.000130720 -0.000003119 21 8 -0.000195346 -0.000070461 -0.000169273 22 6 0.000125987 0.000166972 0.000025938 23 6 0.000105405 -0.000089853 0.000129282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215552 RMS 0.000090264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290171 RMS 0.000051337 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 22 23 24 26 27 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10264 0.00149 0.00361 0.00663 0.00817 Eigenvalues --- 0.01111 0.01263 0.01407 0.01705 0.01743 Eigenvalues --- 0.02185 0.02409 0.02556 0.02890 0.03045 Eigenvalues --- 0.03441 0.03562 0.03764 0.04056 0.04402 Eigenvalues --- 0.04430 0.04771 0.05028 0.05158 0.05501 Eigenvalues --- 0.06607 0.06837 0.07766 0.08493 0.09002 Eigenvalues --- 0.09954 0.10129 0.10813 0.11115 0.11690 Eigenvalues --- 0.13395 0.14349 0.15418 0.15572 0.22953 Eigenvalues --- 0.25060 0.28168 0.29278 0.32791 0.32993 Eigenvalues --- 0.34092 0.35340 0.36278 0.38483 0.39761 Eigenvalues --- 0.40052 0.40123 0.40174 0.40759 0.41274 Eigenvalues --- 0.42437 0.42836 0.44783 0.45539 0.55446 Eigenvalues --- 0.61762 0.96090 0.991591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53576 0.49046 0.16930 -0.16756 -0.15786 D9 D72 R19 D74 D71 1 -0.14351 -0.14278 -0.14154 -0.13583 -0.12815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00425 -0.00048 0.00008 -0.10264 2 R2 -0.04859 0.16930 -0.00003 0.00149 3 R3 0.07030 -0.15786 -0.00006 0.00361 4 R4 -0.00425 0.00054 0.00010 0.00663 5 R5 0.04964 -0.16756 0.00001 0.00817 6 R6 -0.00464 -0.00393 0.00001 0.01111 7 R7 0.00340 -0.02629 0.00000 0.01263 8 R8 -0.21643 0.53576 0.00002 0.01407 9 R9 -0.00465 0.00165 0.00000 0.01705 10 R10 0.02359 -0.04636 0.00001 0.01743 11 R11 -0.23067 0.49046 0.00001 0.02185 12 R12 -0.00810 0.00533 0.00002 0.02409 13 R13 -0.00778 0.00071 0.00000 0.02556 14 R14 0.01012 0.01811 -0.00001 0.02890 15 R15 0.00600 0.00763 0.00001 0.03045 16 R16 -0.00810 0.00302 -0.00004 0.03441 17 R17 0.12028 0.04026 -0.00004 0.03562 18 R18 -0.00325 -0.01783 -0.00001 0.03764 19 R19 0.05048 -0.14154 0.00002 0.04056 20 R20 0.00717 0.02384 0.00005 0.04402 21 R21 -0.00326 -0.02022 -0.00006 0.04430 22 R22 0.00493 0.02593 -0.00002 0.04771 23 R23 0.00545 -0.00332 -0.00004 0.05028 24 R24 0.00545 -0.00303 0.00000 0.05158 25 R25 0.00247 -0.00533 -0.00006 0.05501 26 R26 0.00841 -0.01080 0.00001 0.06607 27 A1 0.00701 -0.04235 0.00002 0.06837 28 A2 0.00554 0.02772 -0.00004 0.07766 29 A3 -0.01013 0.01932 -0.00004 0.08493 30 A4 0.01557 -0.04058 0.00002 0.09002 31 A5 -0.02889 0.01289 0.00001 0.09954 32 A6 0.01538 0.02894 -0.00005 0.10129 33 A7 -0.01420 0.01681 -0.00002 0.10813 34 A8 -0.04650 0.02870 0.00000 0.11115 35 A9 0.06230 -0.01960 -0.00007 0.11690 36 A10 -0.00007 0.01118 -0.00001 0.13395 37 A11 0.02391 -0.03226 -0.00001 0.14349 38 A12 0.06794 -0.09350 0.00006 0.15418 39 A13 -0.01335 0.00887 -0.00003 0.15572 40 A14 -0.02798 0.03329 0.00002 0.22953 41 A15 0.05787 -0.00323 -0.00026 0.25060 42 A16 -0.01424 -0.00112 0.00013 0.28168 43 A17 0.00633 -0.00460 -0.00004 0.29278 44 A18 0.07616 -0.09668 -0.00017 0.32791 45 A19 -0.01135 -0.00781 -0.00009 0.32993 46 A20 0.01908 0.00226 0.00004 0.34092 47 A21 -0.01623 0.01431 0.00002 0.35340 48 A22 0.00342 -0.00198 0.00007 0.36278 49 A23 0.00602 -0.02732 0.00018 0.38483 50 A24 -0.00006 0.01821 0.00011 0.39761 51 A25 -0.02399 0.02512 -0.00014 0.40052 52 A26 -0.01140 0.02601 0.00004 0.40123 53 A27 0.02711 -0.04002 -0.00007 0.40174 54 A28 0.01814 0.00756 -0.00001 0.40759 55 A29 -0.00429 -0.02482 -0.00001 0.41274 56 A30 -0.00421 0.00276 -0.00009 0.42437 57 A31 -0.06283 0.06925 0.00017 0.42836 58 A32 0.14283 -0.10090 0.00006 0.44783 59 A33 0.00538 -0.01889 -0.00008 0.45539 60 A34 -0.00715 -0.00827 -0.00005 0.55446 61 A35 -0.05696 0.03589 -0.00024 0.61762 62 A36 -0.00672 0.01467 -0.00008 0.96090 63 A37 -0.01339 0.01794 -0.00030 0.99159 64 A38 -0.00521 -0.00028 0.000001000.00000 65 A39 0.17043 -0.08377 0.000001000.00000 66 A40 -0.01491 -0.01116 0.000001000.00000 67 A41 0.02168 0.01869 0.000001000.00000 68 A42 0.11165 -0.09830 0.000001000.00000 69 A43 -0.02041 0.00205 0.000001000.00000 70 A44 -0.04465 0.03677 0.000001000.00000 71 A45 -0.00503 0.01200 0.000001000.00000 72 A46 -0.03574 0.00226 0.000001000.00000 73 A47 -0.00274 -0.02132 0.000001000.00000 74 A48 -0.01911 0.00680 0.000001000.00000 75 A49 0.01405 -0.00630 0.000001000.00000 76 A50 0.00509 -0.00044 0.000001000.00000 77 A51 -0.01674 0.00333 0.000001000.00000 78 A52 0.00854 -0.00210 0.000001000.00000 79 A53 0.00820 -0.00121 0.000001000.00000 80 D1 -0.07791 0.00544 0.000001000.00000 81 D2 -0.09296 -0.00588 0.000001000.00000 82 D3 -0.06127 0.03946 0.000001000.00000 83 D4 -0.07632 0.02814 0.000001000.00000 84 D5 0.03297 0.04616 0.000001000.00000 85 D6 0.20457 -0.11640 0.000001000.00000 86 D7 0.09656 -0.00088 0.000001000.00000 87 D8 0.01613 0.01905 0.000001000.00000 88 D9 0.18773 -0.14351 0.000001000.00000 89 D10 0.07972 -0.02799 0.000001000.00000 90 D11 0.05893 -0.00652 0.000001000.00000 91 D12 -0.09968 0.10795 0.000001000.00000 92 D13 0.01847 -0.00057 0.000001000.00000 93 D14 0.04383 -0.01085 0.000001000.00000 94 D15 -0.11478 0.10363 0.000001000.00000 95 D16 0.00337 -0.00489 0.000001000.00000 96 D17 -0.12426 0.08191 0.000001000.00000 97 D18 -0.11660 0.07641 0.000001000.00000 98 D19 -0.11391 0.11270 0.000001000.00000 99 D20 0.04226 -0.07444 0.000001000.00000 100 D21 0.04992 -0.07995 0.000001000.00000 101 D22 0.05262 -0.04366 0.000001000.00000 102 D23 -0.02181 0.00976 0.000001000.00000 103 D24 -0.01415 0.00425 0.000001000.00000 104 D25 -0.01145 0.04054 0.000001000.00000 105 D26 0.02046 -0.00954 0.000001000.00000 106 D27 0.01637 -0.01484 0.000001000.00000 107 D28 0.00051 -0.00434 0.000001000.00000 108 D29 0.02069 -0.00041 0.000001000.00000 109 D30 0.01659 -0.00571 0.000001000.00000 110 D31 0.00074 0.00479 0.000001000.00000 111 D32 0.04328 -0.01978 0.000001000.00000 112 D33 0.03918 -0.02508 0.000001000.00000 113 D34 0.02333 -0.01458 0.000001000.00000 114 D35 0.16001 -0.12508 0.000001000.00000 115 D36 0.15734 -0.07637 0.000001000.00000 116 D37 0.16152 -0.08189 0.000001000.00000 117 D38 0.00890 -0.01393 0.000001000.00000 118 D39 0.00623 0.03478 0.000001000.00000 119 D40 0.01041 0.02927 0.000001000.00000 120 D41 0.05306 -0.07170 0.000001000.00000 121 D42 0.05040 -0.02299 0.000001000.00000 122 D43 0.05458 -0.02850 0.000001000.00000 123 D44 0.02179 0.00616 0.000001000.00000 124 D45 0.03978 0.01258 0.000001000.00000 125 D46 0.03488 -0.00235 0.000001000.00000 126 D47 0.02388 -0.00164 0.000001000.00000 127 D48 0.04187 0.00478 0.000001000.00000 128 D49 0.03696 -0.01015 0.000001000.00000 129 D50 0.01865 0.02411 0.000001000.00000 130 D51 0.03664 0.03053 0.000001000.00000 131 D52 0.03173 0.01560 0.000001000.00000 132 D53 -0.04400 0.01861 0.000001000.00000 133 D54 -0.02539 -0.03993 0.000001000.00000 134 D55 -0.02812 -0.03321 0.000001000.00000 135 D56 -0.02331 0.03831 0.000001000.00000 136 D57 -0.00470 -0.02023 0.000001000.00000 137 D58 -0.00743 -0.01351 0.000001000.00000 138 D59 -0.03088 0.04616 0.000001000.00000 139 D60 -0.01227 -0.01238 0.000001000.00000 140 D61 -0.01500 -0.00566 0.000001000.00000 141 D62 0.03748 -0.08246 0.000001000.00000 142 D63 0.01154 -0.02598 0.000001000.00000 143 D64 0.01358 -0.04990 0.000001000.00000 144 D65 0.04923 -0.00592 0.000001000.00000 145 D66 0.18289 -0.05931 0.000001000.00000 146 D67 0.06887 -0.00831 0.000001000.00000 147 D68 -0.03789 0.00387 0.000001000.00000 148 D69 -0.23822 0.09743 0.000001000.00000 149 D70 -0.05889 -0.00381 0.000001000.00000 150 D71 0.12861 -0.12815 0.000001000.00000 151 D72 0.12318 -0.14278 0.000001000.00000 152 D73 -0.07172 -0.03459 0.000001000.00000 153 D74 0.10761 -0.13583 0.000001000.00000 154 D75 -0.02649 0.01346 0.000001000.00000 155 D76 -0.03191 -0.00116 0.000001000.00000 156 D77 -0.22682 0.10703 0.000001000.00000 157 D78 -0.04748 0.00579 0.000001000.00000 158 D79 -0.01443 -0.01212 0.000001000.00000 159 D80 -0.00349 0.00706 0.000001000.00000 160 D81 -0.17724 0.10874 0.000001000.00000 161 D82 -0.16630 0.12793 0.000001000.00000 162 D83 -0.01547 -0.03053 0.000001000.00000 163 D84 -0.00452 -0.01134 0.000001000.00000 164 D85 0.07089 0.00749 0.000001000.00000 165 D86 0.07175 0.00044 0.000001000.00000 166 D87 0.10775 0.02441 0.000001000.00000 167 D88 0.10862 0.01736 0.000001000.00000 168 D89 0.08398 0.00858 0.000001000.00000 169 D90 0.08485 0.00153 0.000001000.00000 170 D91 0.25509 -0.09766 0.000001000.00000 171 D92 0.25596 -0.10470 0.000001000.00000 172 D93 0.05773 0.01262 0.000001000.00000 173 D94 0.06631 0.02779 0.000001000.00000 174 D95 -0.08751 -0.00896 0.000001000.00000 175 D96 -0.08677 -0.01453 0.000001000.00000 RFO step: Lambda0=6.579662876D-08 Lambda=-4.33475126D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183771 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 0.00000 0.00000 2.07775 R2 2.63943 0.00009 0.00000 0.00012 0.00012 2.63955 R3 2.63509 -0.00024 0.00000 -0.00032 -0.00032 2.63477 R4 2.07770 0.00000 0.00000 0.00004 0.00004 2.07773 R5 2.63518 -0.00010 0.00000 -0.00031 -0.00031 2.63487 R6 2.08288 0.00001 0.00000 0.00007 0.00007 2.08295 R7 2.81523 -0.00010 0.00000 -0.00027 -0.00027 2.81495 R8 4.10579 -0.00006 0.00000 -0.00491 -0.00491 4.10088 R9 2.08293 0.00001 0.00000 0.00001 0.00001 2.08294 R10 2.81598 -0.00024 0.00000 -0.00169 -0.00169 2.81429 R11 4.09860 0.00002 0.00000 0.00498 0.00498 4.10358 R12 2.12818 0.00000 0.00000 -0.00006 -0.00006 2.12812 R13 2.12405 0.00000 0.00000 0.00008 0.00008 2.12414 R14 2.87625 0.00003 0.00000 0.00010 0.00010 2.87635 R15 2.12369 0.00008 0.00000 0.00010 0.00010 2.12379 R16 2.12824 0.00000 0.00000 -0.00004 -0.00004 2.12820 R17 5.46529 -0.00004 0.00000 -0.00877 -0.00877 5.45652 R18 2.06456 0.00000 0.00000 0.00017 0.00017 2.06473 R19 2.66466 -0.00013 0.00000 0.00000 0.00000 2.66466 R20 2.81222 -0.00010 0.00000 0.00019 0.00019 2.81241 R21 2.06475 0.00001 0.00000 -0.00010 -0.00010 2.06465 R22 2.81243 -0.00003 0.00000 -0.00004 -0.00004 2.81239 R23 2.30655 -0.00017 0.00000 -0.00014 -0.00014 2.30641 R24 2.30659 -0.00017 0.00000 -0.00019 -0.00019 2.30640 R25 2.66454 -0.00029 0.00000 -0.00119 -0.00119 2.66335 R26 2.66404 -0.00020 0.00000 -0.00038 -0.00038 2.66366 A1 2.10125 0.00002 0.00000 -0.00003 -0.00003 2.10122 A2 2.10770 0.00000 0.00000 0.00013 0.00013 2.10783 A3 2.06171 -0.00003 0.00000 -0.00020 -0.00020 2.06151 A4 2.10149 -0.00002 0.00000 -0.00034 -0.00034 2.10114 A5 2.06104 0.00005 0.00000 0.00063 0.00063 2.06166 A6 2.10798 -0.00002 0.00000 -0.00021 -0.00021 2.10777 A7 2.10269 0.00001 0.00000 0.00006 0.00006 2.10275 A8 2.08965 -0.00002 0.00000 -0.00083 -0.00083 2.08882 A9 1.61859 -0.00002 0.00000 0.00026 0.00026 1.61886 A10 2.02230 0.00001 0.00000 0.00000 0.00000 2.02231 A11 1.70207 0.00001 0.00000 0.00085 0.00085 1.70292 A12 1.74058 0.00000 0.00000 0.00087 0.00087 1.74145 A13 2.10282 0.00003 0.00000 0.00017 0.00017 2.10299 A14 2.08866 -0.00003 0.00000 0.00044 0.00044 2.08909 A15 1.61969 -0.00007 0.00000 -0.00074 -0.00074 1.61895 A16 2.02195 0.00000 0.00000 0.00015 0.00015 2.02210 A17 1.70179 0.00002 0.00000 0.00054 0.00054 1.70234 A18 1.74287 0.00005 0.00000 -0.00173 -0.00173 1.74114 A19 1.87325 -0.00002 0.00000 -0.00008 -0.00008 1.87317 A20 1.92434 -0.00002 0.00000 -0.00024 -0.00024 1.92410 A21 1.98087 0.00004 0.00000 0.00055 0.00054 1.98142 A22 1.85465 0.00002 0.00000 0.00031 0.00031 1.85496 A23 1.90505 0.00000 0.00000 0.00029 0.00029 1.90534 A24 1.92072 -0.00003 0.00000 -0.00081 -0.00081 1.91991 A25 1.98131 -0.00001 0.00000 0.00004 0.00004 1.98135 A26 1.92536 -0.00003 0.00000 -0.00172 -0.00172 1.92365 A27 1.87198 0.00002 0.00000 0.00143 0.00143 1.87341 A28 1.92017 0.00001 0.00000 0.00041 0.00041 1.92058 A29 1.90485 0.00001 0.00000 0.00006 0.00006 1.90491 A30 1.85516 0.00000 0.00000 -0.00019 -0.00019 1.85497 A31 1.32277 -0.00001 0.00000 0.00359 0.00359 1.32636 A32 1.56262 -0.00002 0.00000 0.00169 0.00170 1.56432 A33 1.87451 0.00003 0.00000 0.00155 0.00155 1.87606 A34 1.73845 0.00001 0.00000 -0.00014 -0.00014 1.73830 A35 2.19973 0.00000 0.00000 -0.00134 -0.00134 2.19838 A36 2.10143 0.00005 0.00000 0.00008 0.00007 2.10150 A37 1.86750 -0.00005 0.00000 -0.00036 -0.00036 1.86715 A38 1.87557 0.00000 0.00000 -0.00135 -0.00135 1.87422 A39 1.56559 0.00001 0.00000 -0.00215 -0.00215 1.56344 A40 1.73774 -0.00002 0.00000 0.00148 0.00148 1.73922 A41 1.72409 0.00002 0.00000 -0.00067 -0.00067 1.72342 A42 2.22876 -0.00004 0.00000 -0.00148 -0.00148 2.22728 A43 0.98923 -0.00001 0.00000 0.00091 0.00092 0.99014 A44 2.19842 0.00001 0.00000 0.00052 0.00052 2.19893 A45 1.86727 -0.00002 0.00000 -0.00006 -0.00006 1.86721 A46 2.10114 0.00002 0.00000 0.00075 0.00075 2.10188 A47 1.88342 0.00001 0.00000 0.00013 0.00013 1.88355 A48 2.35357 0.00003 0.00000 0.00006 0.00006 2.35364 A49 1.90311 0.00007 0.00000 0.00031 0.00031 1.90343 A50 2.02649 -0.00009 0.00000 -0.00037 -0.00037 2.02612 A51 2.35344 0.00002 0.00000 0.00027 0.00027 2.35370 A52 1.90330 -0.00001 0.00000 0.00000 0.00000 1.90331 A53 2.02644 -0.00002 0.00000 -0.00027 -0.00027 2.02617 D1 -0.00115 0.00001 0.00000 0.00195 0.00195 0.00080 D2 -2.97362 0.00000 0.00000 0.00145 0.00145 -2.97216 D3 2.97235 0.00001 0.00000 0.00128 0.00128 2.97363 D4 -0.00012 0.00000 0.00000 0.00078 0.00078 0.00067 D5 0.02564 -0.00001 0.00000 -0.00324 -0.00324 0.02240 D6 -2.71077 -0.00002 0.00000 -0.00106 -0.00106 -2.71184 D7 1.77763 -0.00001 0.00000 -0.00208 -0.00208 1.77555 D8 -2.94721 -0.00002 0.00000 -0.00255 -0.00255 -2.94976 D9 0.59956 -0.00002 0.00000 -0.00037 -0.00037 0.59919 D10 -1.19522 -0.00001 0.00000 -0.00139 -0.00139 -1.19661 D11 2.94960 -0.00001 0.00000 -0.00125 -0.00125 2.94836 D12 -0.60068 0.00000 0.00000 0.00092 0.00092 -0.59976 D13 1.19725 0.00001 0.00000 -0.00146 -0.00146 1.19579 D14 -0.02221 -0.00002 0.00000 -0.00173 -0.00173 -0.02394 D15 2.71069 -0.00001 0.00000 0.00044 0.00044 2.71113 D16 -1.77456 0.00000 0.00000 -0.00194 -0.00194 -1.77650 D17 1.53452 0.00002 0.00000 -0.00186 -0.00185 1.53267 D18 -2.73574 0.00002 0.00000 -0.00165 -0.00165 -2.73739 D19 -0.57189 0.00000 0.00000 -0.00250 -0.00250 -0.57439 D20 -1.21991 0.00001 0.00000 0.00020 0.00020 -1.21970 D21 0.79302 0.00001 0.00000 0.00041 0.00041 0.79342 D22 2.95687 -0.00001 0.00000 -0.00044 -0.00044 2.95642 D23 -3.02353 -0.00001 0.00000 -0.00124 -0.00124 -3.02477 D24 -1.01061 -0.00001 0.00000 -0.00104 -0.00104 -1.01164 D25 1.15324 -0.00003 0.00000 -0.00188 -0.00189 1.15136 D26 -1.19607 0.00001 0.00000 0.00041 0.00041 -1.19565 D27 1.03579 0.00001 0.00000 0.00000 0.00000 1.03579 D28 2.97892 -0.00003 0.00000 0.00002 0.00002 2.97894 D29 0.91979 0.00002 0.00000 0.00064 0.00064 0.92042 D30 -3.13154 0.00002 0.00000 0.00022 0.00022 -3.13132 D31 -1.18841 -0.00003 0.00000 0.00025 0.00025 -1.18816 D32 2.97893 0.00004 0.00000 0.00107 0.00107 2.98000 D33 -1.07240 0.00004 0.00000 0.00066 0.00066 -1.07174 D34 0.87073 -0.00001 0.00000 0.00068 0.00068 0.87141 D35 0.57666 -0.00002 0.00000 -0.00371 -0.00371 0.57295 D36 2.74091 -0.00004 0.00000 -0.00447 -0.00447 2.73643 D37 -1.52892 -0.00004 0.00000 -0.00479 -0.00479 -1.53371 D38 -2.95533 0.00000 0.00000 -0.00164 -0.00164 -2.95697 D39 -0.79108 -0.00003 0.00000 -0.00240 -0.00240 -0.79348 D40 1.22228 -0.00003 0.00000 -0.00272 -0.00272 1.21956 D41 -1.15089 0.00004 0.00000 -0.00191 -0.00191 -1.15280 D42 1.01336 0.00002 0.00000 -0.00267 -0.00267 1.01069 D43 3.02672 0.00002 0.00000 -0.00299 -0.00299 3.02373 D44 -1.03641 0.00000 0.00000 0.00033 0.00033 -1.03608 D45 1.19546 0.00002 0.00000 -0.00028 -0.00028 1.19518 D46 -2.97932 0.00004 0.00000 0.00021 0.00021 -2.97911 D47 3.13063 -0.00002 0.00000 0.00021 0.00021 3.13084 D48 -0.92069 -0.00001 0.00000 -0.00040 -0.00039 -0.92109 D49 1.18772 0.00002 0.00000 0.00009 0.00009 1.18781 D50 1.07138 -0.00003 0.00000 0.00033 0.00033 1.07170 D51 -2.97994 -0.00002 0.00000 -0.00028 -0.00028 -2.98022 D52 -0.87153 0.00000 0.00000 0.00021 0.00021 -0.87133 D53 -0.00304 -0.00001 0.00000 0.00415 0.00415 0.00111 D54 -2.17011 0.00004 0.00000 0.00607 0.00607 -2.16404 D55 2.08389 0.00002 0.00000 0.00603 0.00603 2.08992 D56 -2.09143 -0.00001 0.00000 0.00370 0.00370 -2.08773 D57 2.02469 0.00003 0.00000 0.00562 0.00562 2.03030 D58 -0.00449 0.00001 0.00000 0.00558 0.00558 0.00108 D59 2.16277 -0.00002 0.00000 0.00361 0.00361 2.16639 D60 -0.00429 0.00002 0.00000 0.00553 0.00553 0.00123 D61 -2.03348 0.00000 0.00000 0.00549 0.00549 -2.02799 D62 -0.70338 -0.00002 0.00000 -0.00046 -0.00046 -0.70384 D63 1.49575 -0.00005 0.00000 -0.00135 -0.00135 1.49440 D64 -2.72730 -0.00003 0.00000 -0.00117 -0.00118 -2.72847 D65 -1.24675 0.00000 0.00000 0.00059 0.00059 -1.24616 D66 1.37999 0.00000 0.00000 -0.00204 -0.00204 1.37796 D67 -3.07250 0.00004 0.00000 0.00025 0.00025 -3.07225 D68 0.00012 0.00004 0.00000 0.00017 0.00017 0.00029 D69 -1.79400 0.00002 0.00000 0.00386 0.00386 -1.79013 D70 1.85288 0.00000 0.00000 0.00125 0.00125 1.85413 D71 1.79007 0.00004 0.00000 0.00303 0.00303 1.79310 D72 2.63537 0.00000 0.00000 0.00334 0.00334 2.63870 D73 -0.00405 0.00002 0.00000 0.00673 0.00673 0.00268 D74 -2.64036 0.00000 0.00000 0.00412 0.00412 -2.63624 D75 -1.85309 0.00004 0.00000 -0.00016 -0.00016 -1.85325 D76 -1.00780 0.00000 0.00000 0.00015 0.00014 -1.00765 D77 2.63597 0.00002 0.00000 0.00354 0.00354 2.63951 D78 -0.00034 0.00000 0.00000 0.00092 0.00092 0.00059 D79 1.20767 -0.00003 0.00000 -0.00432 -0.00431 1.20336 D80 -1.93778 -0.00002 0.00000 -0.00312 -0.00312 -1.94091 D81 -0.45293 -0.00002 0.00000 -0.00625 -0.00625 -0.45918 D82 2.68479 -0.00001 0.00000 -0.00505 -0.00506 2.67974 D83 -3.12687 -0.00001 0.00000 -0.00279 -0.00279 -3.12966 D84 0.01085 0.00000 0.00000 -0.00160 -0.00160 0.00926 D85 -1.20584 -0.00001 0.00000 -0.00105 -0.00105 -1.20689 D86 1.93915 -0.00002 0.00000 -0.00086 -0.00087 1.93829 D87 -1.59423 0.00005 0.00000 -0.00066 -0.00066 -1.59489 D88 1.55076 0.00004 0.00000 -0.00047 -0.00047 1.55029 D89 3.12790 0.00001 0.00000 -0.00015 -0.00015 3.12775 D90 -0.01029 0.00000 0.00000 0.00004 0.00004 -0.01025 D91 0.45778 -0.00001 0.00000 -0.00253 -0.00253 0.45525 D92 -2.68041 -0.00002 0.00000 -0.00234 -0.00234 -2.68275 D93 -0.01729 0.00000 0.00000 0.00161 0.00161 -0.01567 D94 3.12125 0.00001 0.00000 0.00255 0.00255 3.12381 D95 0.01708 0.00000 0.00000 -0.00104 -0.00104 0.01604 D96 -3.12183 -0.00001 0.00000 -0.00089 -0.00089 -3.12272 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007877 0.001800 NO RMS Displacement 0.001838 0.001200 NO Predicted change in Energy=-2.133617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258894 -0.759326 0.227576 2 1 0 -1.995919 -1.192764 -0.463667 3 6 0 -0.783835 0.539358 0.030699 4 1 0 -1.143110 1.140454 -0.816935 5 6 0 -0.628838 -1.551076 1.186806 6 1 0 -0.846026 -2.629763 1.251743 7 6 0 0.293717 0.969348 0.804071 8 1 0 0.816039 1.909326 0.562068 9 6 0 -0.088475 -0.921256 2.423847 10 1 0 -0.922466 -0.898241 3.180249 11 1 0 0.720479 -1.564234 2.866168 12 6 0 0.430207 0.493465 2.208633 13 1 0 1.501437 0.565618 2.540776 14 1 0 -0.151297 1.203331 2.861515 15 6 0 1.195250 -1.696444 0.020238 16 1 0 0.666775 -2.305476 -0.717046 17 6 0 1.675944 -0.386009 -0.179779 18 1 0 1.583118 0.198740 -1.098011 19 8 0 2.138034 -3.436885 1.552818 20 8 0 3.652274 0.685695 0.921340 21 8 0 3.069160 -1.410573 1.426595 22 6 0 2.083984 -2.336288 1.028046 23 6 0 2.861500 -0.218233 0.704080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099496 0.000000 3 C 1.396790 2.171127 0.000000 4 H 2.171077 2.509181 1.099490 0.000000 5 C 1.394260 2.172868 2.393851 3.394671 0.000000 6 H 2.172076 2.515919 3.396785 4.310711 1.102249 7 C 2.394005 3.394749 1.394315 2.172881 2.711113 8 H 3.396901 4.310708 2.172271 2.516163 3.801625 9 C 2.493934 3.471281 2.888611 3.983161 1.489609 10 H 2.975022 3.810140 3.464907 4.492487 2.118072 11 H 3.395285 4.313305 3.837700 4.934931 2.154318 12 C 2.889141 3.983798 2.493873 3.471021 2.519098 13 H 3.837421 4.934580 3.394650 4.312574 3.294192 14 H 3.466471 4.494523 2.975648 3.810333 3.258750 15 C 2.635147 3.266713 2.985916 3.770514 2.170095 16 H 2.644068 2.896941 3.279706 3.893597 2.423301 17 C 2.986399 3.770148 2.636497 3.268504 2.921807 18 H 3.279041 3.892066 2.644329 2.897956 3.629738 19 O 4.523794 5.117798 5.163785 6.110128 3.368356 20 O 5.166137 6.111377 4.526999 5.120948 4.837514 21 O 4.538042 5.410689 4.538317 5.411505 3.708427 22 C 3.781851 4.492044 4.181917 5.089777 2.828634 23 C 4.183000 5.089977 3.783630 4.494043 3.767222 6 7 8 9 10 6 H 0.000000 7 C 3.801713 0.000000 8 H 4.882769 1.102245 0.000000 9 C 2.206062 2.518755 3.506645 0.000000 10 H 2.592904 3.257792 4.214226 1.126151 0.000000 11 H 2.489107 3.294450 4.169367 1.124044 1.800407 12 C 3.506987 1.489258 2.205608 1.522098 2.170393 13 H 4.169250 2.153539 2.488093 2.179974 2.902949 14 H 4.215047 2.117985 2.592609 2.170107 2.261171 15 C 2.560174 2.921233 3.665918 2.833055 3.886840 16 H 2.503968 3.630074 4.407150 3.514495 4.437895 17 C 3.666608 2.171521 2.560925 3.190381 4.278306 18 H 4.407098 2.423697 2.504073 4.056119 5.077877 19 O 3.105914 4.834978 5.595643 3.470508 4.296500 20 O 5.597868 3.372553 3.109755 4.339703 5.342263 21 O 4.104348 3.708725 4.104350 3.347327 4.389860 22 C 2.953155 3.765959 4.455341 2.944513 3.967204 23 C 4.456586 2.830875 2.954756 3.486286 4.572989 11 12 13 14 15 11 H 0.000000 12 C 2.179618 0.000000 13 H 2.291734 1.123859 0.000000 14 H 2.901625 1.126193 1.800300 0.000000 15 C 2.888287 3.189054 3.400557 4.277235 0.000000 16 H 3.659473 4.055815 4.421905 5.078096 1.092608 17 C 3.402781 2.833698 2.887467 3.887708 1.410076 18 H 4.423453 3.514252 3.658148 4.437933 2.234423 19 O 2.690942 4.335253 4.171492 5.337164 2.503354 20 O 4.176118 3.475024 2.695013 4.301091 3.538862 21 O 2.759037 3.346792 2.757623 4.388944 2.360318 22 C 2.415348 3.483715 3.323970 4.570229 1.488263 23 C 3.327208 2.946418 2.416122 3.968919 2.330052 16 17 18 19 20 16 H 0.000000 17 C 2.234151 0.000000 18 H 2.693681 1.092565 0.000000 19 O 2.932059 3.538822 4.533497 0.000000 20 O 4.532617 2.503377 2.931946 4.437043 0.000000 21 O 3.341781 2.360343 3.342431 2.233577 2.233751 22 C 2.248283 2.330006 3.346245 1.220500 3.406362 23 C 3.345594 1.488254 2.248479 3.406388 1.220496 21 22 23 21 O 0.000000 22 C 1.409384 0.000000 23 C 1.409548 2.279396 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307767 -0.695336 -0.664419 2 1 0 -2.916242 -1.250007 -1.393109 3 6 0 -2.306714 0.701452 -0.662303 4 1 0 -2.914956 1.259171 -1.388850 5 6 0 -1.372535 -1.354306 0.132488 6 1 0 -1.215018 -2.440211 0.027842 7 6 0 -1.369998 1.356804 0.135940 8 1 0 -1.209908 2.442553 0.033646 9 6 0 -0.967409 -0.761582 1.437666 10 1 0 -1.694763 -1.131074 2.213970 11 1 0 0.042961 -1.147838 1.743335 12 6 0 -0.965220 0.760513 1.439198 13 1 0 0.046220 1.143893 1.744270 14 1 0 -1.690804 1.130092 2.217177 15 6 0 0.291143 -0.704035 -1.099840 16 1 0 -0.067210 -1.344614 -1.909182 17 6 0 0.293346 0.706039 -1.099087 18 1 0 -0.065011 1.349065 -1.906426 19 8 0 1.882329 -2.220617 0.098027 20 8 0 1.890944 2.216418 0.098130 21 8 0 2.077868 -0.002562 0.273716 22 6 0 1.423524 -1.140882 -0.238558 23 6 0 1.427563 1.138510 -0.238029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204064 0.8805055 0.6751808 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 470.5480336978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000356 -0.000008 0.000693 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504190542458E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 -0.000020459 -0.000021703 -0.000054845 2 1 -0.000015989 0.000010423 0.000010812 3 6 0.000101654 0.000084009 -0.000081393 4 1 0.000008166 -0.000000313 -0.000010219 5 6 -0.000098529 -0.000025559 0.000000252 6 1 0.000027566 -0.000008002 0.000003966 7 6 -0.000147208 0.000143311 -0.000291758 8 1 -0.000013185 0.000009336 -0.000028915 9 6 0.000121877 -0.000018698 0.000152397 10 1 -0.000009217 0.000017411 -0.000005280 11 1 -0.000018260 -0.000015110 0.000022805 12 6 -0.000031989 -0.000090927 0.000289866 13 1 0.000105089 -0.000027499 0.000095262 14 1 -0.000003712 0.000012778 -0.000011127 15 6 0.000143673 0.000016041 -0.000145997 16 1 -0.000035813 -0.000004801 0.000037745 17 6 -0.000040359 -0.000091961 0.000030477 18 1 0.000018131 0.000001502 0.000020477 19 8 -0.000021493 -0.000136702 0.000016056 20 8 0.000020378 0.000085378 0.000009413 21 8 0.000113082 0.000064105 0.000085847 22 6 -0.000111070 -0.000081188 -0.000048324 23 6 -0.000092333 0.000078169 -0.000097518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291758 RMS 0.000083075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319227 RMS 0.000042850 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 26 27 31 32 34 35 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 --- -0.10206 0.00061 0.00301 0.00812 0.00852 Eigenvalues --- 0.01100 0.01250 0.01403 0.01711 0.01733 Eigenvalues --- 0.02167 0.02403 0.02557 0.02885 0.03030 Eigenvalues --- 0.03432 0.03566 0.03759 0.04061 0.04382 Eigenvalues --- 0.04448 0.04770 0.05000 0.05138 0.05546 Eigenvalues --- 0.06606 0.06836 0.07794 0.08511 0.08983 Eigenvalues --- 0.09952 0.10124 0.10806 0.11119 0.11683 Eigenvalues --- 0.13407 0.14330 0.15434 0.15578 0.22955 Eigenvalues --- 0.25502 0.28202 0.29294 0.32933 0.33039 Eigenvalues --- 0.34175 0.35366 0.36285 0.38573 0.39779 Eigenvalues --- 0.40058 0.40126 0.40179 0.40765 0.41275 Eigenvalues --- 0.42453 0.42836 0.44792 0.45605 0.55544 Eigenvalues --- 0.61816 0.96129 0.993361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53418 0.49372 0.16900 -0.16714 -0.15811 D9 D72 R19 D74 D35 1 -0.14460 -0.14129 -0.14128 -0.13430 -0.12632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00423 -0.00050 0.00004 -0.10206 2 R2 -0.04866 0.16900 0.00001 0.00061 3 R3 0.07021 -0.15811 -0.00001 0.00301 4 R4 -0.00423 0.00054 0.00000 0.00812 5 R5 0.04961 -0.16714 -0.00006 0.00852 6 R6 -0.00462 -0.00388 -0.00002 0.01100 7 R7 0.00344 -0.02694 0.00000 0.01250 8 R8 -0.21579 0.53418 0.00000 0.01403 9 R9 -0.00462 0.00165 -0.00003 0.01711 10 R10 0.02357 -0.04915 -0.00001 0.01733 11 R11 -0.23068 0.49372 0.00001 0.02167 12 R12 -0.00805 0.00533 -0.00002 0.02403 13 R13 -0.00775 0.00074 -0.00003 0.02557 14 R14 0.01012 0.01786 0.00003 0.02885 15 R15 0.00597 0.00700 0.00001 0.03030 16 R16 -0.00805 0.00309 0.00000 0.03432 17 R17 0.12177 0.03874 0.00003 0.03566 18 R18 -0.00324 -0.01773 -0.00001 0.03759 19 R19 0.05053 -0.14128 -0.00001 0.04061 20 R20 0.00714 0.02391 0.00000 0.04382 21 R21 -0.00323 -0.02029 0.00003 0.04448 22 R22 0.00490 0.02651 -0.00002 0.04770 23 R23 0.00543 -0.00362 -0.00004 0.05000 24 R24 0.00543 -0.00345 0.00003 0.05138 25 R25 0.00249 -0.00732 0.00006 0.05546 26 R26 0.00835 -0.01179 0.00001 0.06606 27 A1 0.00701 -0.04216 0.00005 0.06836 28 A2 0.00551 0.02798 0.00005 0.07794 29 A3 -0.01010 0.01889 0.00005 0.08511 30 A4 0.01555 -0.04083 0.00005 0.08983 31 A5 -0.02887 0.01332 -0.00001 0.09952 32 A6 0.01537 0.02867 0.00003 0.10124 33 A7 -0.01434 0.01718 -0.00001 0.10806 34 A8 -0.04643 0.02823 -0.00002 0.11119 35 A9 0.06231 -0.02009 -0.00003 0.11683 36 A10 -0.00024 0.01128 -0.00002 0.13407 37 A11 0.02381 -0.03152 0.00001 0.14330 38 A12 0.06781 -0.09297 0.00000 0.15434 39 A13 -0.01330 0.00901 0.00000 0.15578 40 A14 -0.02782 0.03342 0.00002 0.22955 41 A15 0.05787 -0.00400 0.00032 0.25502 42 A16 -0.01416 -0.00180 -0.00010 0.28202 43 A17 0.00615 -0.00363 0.00003 0.29294 44 A18 0.07636 -0.09634 0.00014 0.32933 45 A19 -0.01133 -0.00800 0.00012 0.33039 46 A20 0.01906 0.00169 0.00021 0.34175 47 A21 -0.01622 0.01519 0.00003 0.35366 48 A22 0.00337 -0.00130 -0.00003 0.36285 49 A23 0.00602 -0.02780 -0.00014 0.38573 50 A24 -0.00001 0.01792 -0.00002 0.39779 51 A25 -0.02394 0.02474 0.00001 0.40058 52 A26 -0.01145 0.02503 0.00002 0.40126 53 A27 0.02700 -0.03868 0.00001 0.40179 54 A28 0.01828 0.00868 -0.00004 0.40765 55 A29 -0.00431 -0.02501 0.00000 0.41275 56 A30 -0.00422 0.00188 0.00006 0.42453 57 A31 -0.06328 0.07075 0.00001 0.42836 58 A32 0.14293 -0.09954 0.00000 0.44792 59 A33 0.00526 -0.01782 0.00014 0.45605 60 A34 -0.00727 -0.00990 0.00006 0.55544 61 A35 -0.05712 0.03489 0.00011 0.61816 62 A36 -0.00698 0.01561 0.00009 0.96129 63 A37 -0.01341 0.01796 0.00016 0.99336 64 A38 -0.00513 -0.00165 0.000001000.00000 65 A39 0.17050 -0.08346 0.000001000.00000 66 A40 -0.01514 -0.01140 0.000001000.00000 67 A41 0.02177 0.01846 0.000001000.00000 68 A42 0.11178 -0.09918 0.000001000.00000 69 A43 -0.02060 0.00214 0.000001000.00000 70 A44 -0.04422 0.03670 0.000001000.00000 71 A45 -0.00501 0.01108 0.000001000.00000 72 A46 -0.03577 0.00374 0.000001000.00000 73 A47 -0.00276 -0.02105 0.000001000.00000 74 A48 -0.01905 0.00747 0.000001000.00000 75 A49 0.01403 -0.00603 0.000001000.00000 76 A50 0.00504 -0.00140 0.000001000.00000 77 A51 -0.01668 0.00431 0.000001000.00000 78 A52 0.00852 -0.00174 0.000001000.00000 79 A53 0.00816 -0.00254 0.000001000.00000 80 D1 -0.07806 0.00575 0.000001000.00000 81 D2 -0.09303 -0.00486 0.000001000.00000 82 D3 -0.06148 0.03982 0.000001000.00000 83 D4 -0.07644 0.02921 0.000001000.00000 84 D5 0.03311 0.04415 0.000001000.00000 85 D6 0.20434 -0.11747 0.000001000.00000 86 D7 0.09658 -0.00227 0.000001000.00000 87 D8 0.01632 0.01702 0.000001000.00000 88 D9 0.18755 -0.14460 0.000001000.00000 89 D10 0.07979 -0.02939 0.000001000.00000 90 D11 0.05886 -0.00615 0.000001000.00000 91 D12 -0.09987 0.10774 0.000001000.00000 92 D13 0.01858 -0.00088 0.000001000.00000 93 D14 0.04384 -0.00979 0.000001000.00000 94 D15 -0.11489 0.10409 0.000001000.00000 95 D16 0.00357 -0.00453 0.000001000.00000 96 D17 -0.12387 0.08118 0.000001000.00000 97 D18 -0.11626 0.07607 0.000001000.00000 98 D19 -0.11350 0.11217 0.000001000.00000 99 D20 0.04230 -0.07435 0.000001000.00000 100 D21 0.04991 -0.07946 0.000001000.00000 101 D22 0.05267 -0.04335 0.000001000.00000 102 D23 -0.02159 0.00875 0.000001000.00000 103 D24 -0.01398 0.00364 0.000001000.00000 104 D25 -0.01122 0.03975 0.000001000.00000 105 D26 0.02029 -0.00862 0.000001000.00000 106 D27 0.01647 -0.01456 0.000001000.00000 107 D28 0.00049 -0.00438 0.000001000.00000 108 D29 0.02045 0.00085 0.000001000.00000 109 D30 0.01663 -0.00510 0.000001000.00000 110 D31 0.00065 0.00508 0.000001000.00000 111 D32 0.04295 -0.01828 0.000001000.00000 112 D33 0.03913 -0.02422 0.000001000.00000 113 D34 0.02315 -0.01404 0.000001000.00000 114 D35 0.16045 -0.12632 0.000001000.00000 115 D36 0.15802 -0.07731 0.000001000.00000 116 D37 0.16206 -0.08355 0.000001000.00000 117 D38 0.00921 -0.01557 0.000001000.00000 118 D39 0.00678 0.03344 0.000001000.00000 119 D40 0.01082 0.02720 0.000001000.00000 120 D41 0.05331 -0.07219 0.000001000.00000 121 D42 0.05088 -0.02318 0.000001000.00000 122 D43 0.05492 -0.02943 0.000001000.00000 123 D44 0.02181 0.00591 0.000001000.00000 124 D45 0.03976 0.01231 0.000001000.00000 125 D46 0.03493 -0.00110 0.000001000.00000 126 D47 0.02386 -0.00203 0.000001000.00000 127 D48 0.04181 0.00437 0.000001000.00000 128 D49 0.03698 -0.00904 0.000001000.00000 129 D50 0.01858 0.02405 0.000001000.00000 130 D51 0.03654 0.03045 0.000001000.00000 131 D52 0.03170 0.01704 0.000001000.00000 132 D53 -0.04459 0.02006 0.000001000.00000 133 D54 -0.02607 -0.03773 0.000001000.00000 134 D55 -0.02885 -0.03046 0.000001000.00000 135 D56 -0.02391 0.03980 0.000001000.00000 136 D57 -0.00539 -0.01798 0.000001000.00000 137 D58 -0.00817 -0.01071 0.000001000.00000 138 D59 -0.03144 0.04726 0.000001000.00000 139 D60 -0.01292 -0.01053 0.000001000.00000 140 D61 -0.01570 -0.00326 0.000001000.00000 141 D62 0.03733 -0.08285 0.000001000.00000 142 D63 0.01151 -0.02685 0.000001000.00000 143 D64 0.01360 -0.05091 0.000001000.00000 144 D65 0.04926 -0.00421 0.000001000.00000 145 D66 0.18273 -0.05891 0.000001000.00000 146 D67 0.06888 -0.00567 0.000001000.00000 147 D68 -0.03789 0.00431 0.000001000.00000 148 D69 -0.23861 0.09868 0.000001000.00000 149 D70 -0.05910 -0.00458 0.000001000.00000 150 D71 0.12838 -0.12540 0.000001000.00000 151 D72 0.12291 -0.14129 0.000001000.00000 152 D73 -0.07234 -0.03103 0.000001000.00000 153 D74 0.10718 -0.13430 0.000001000.00000 154 D75 -0.02627 0.01526 0.000001000.00000 155 D76 -0.03174 -0.00062 0.000001000.00000 156 D77 -0.22699 0.10963 0.000001000.00000 157 D78 -0.04748 0.00637 0.000001000.00000 158 D79 -0.01389 -0.01596 0.000001000.00000 159 D80 -0.00313 0.00504 0.000001000.00000 160 D81 -0.17672 0.10409 0.000001000.00000 161 D82 -0.16595 0.12508 0.000001000.00000 162 D83 -0.01512 -0.03382 0.000001000.00000 163 D84 -0.00435 -0.01283 0.000001000.00000 164 D85 0.07074 0.00674 0.000001000.00000 165 D86 0.07156 -0.00092 0.000001000.00000 166 D87 0.10762 0.02586 0.000001000.00000 167 D88 0.10843 0.01819 0.000001000.00000 168 D89 0.08384 0.00968 0.000001000.00000 169 D90 0.08466 0.00202 0.000001000.00000 170 D91 0.25496 -0.09791 0.000001000.00000 171 D92 0.25577 -0.10557 0.000001000.00000 172 D93 0.05746 0.01437 0.000001000.00000 173 D94 0.06591 0.03096 0.000001000.00000 174 D95 -0.08721 -0.01036 0.000001000.00000 175 D96 -0.08651 -0.01643 0.000001000.00000 RFO step: Lambda0=1.872442502D-08 Lambda=-1.90200161D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127814 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00000 0.00000 -0.00003 -0.00003 2.07772 R2 2.63955 0.00007 0.00000 0.00004 0.00004 2.63959 R3 2.63477 0.00010 0.00000 0.00017 0.00017 2.63494 R4 2.07773 0.00001 0.00000 0.00000 0.00000 2.07773 R5 2.63487 -0.00006 0.00000 -0.00002 -0.00002 2.63485 R6 2.08295 0.00000 0.00000 -0.00002 -0.00002 2.08293 R7 2.81495 0.00015 0.00000 0.00046 0.00046 2.81542 R8 4.10088 0.00005 0.00000 0.00055 0.00055 4.10144 R9 2.08294 0.00001 0.00000 -0.00001 -0.00001 2.08293 R10 2.81429 0.00032 0.00000 0.00167 0.00167 2.81596 R11 4.10358 -0.00002 0.00000 -0.00149 -0.00149 4.10209 R12 2.12812 0.00000 0.00000 0.00005 0.00005 2.12816 R13 2.12414 0.00000 0.00000 -0.00009 -0.00009 2.12405 R14 2.87635 0.00001 0.00000 -0.00013 -0.00013 2.87622 R15 2.12379 0.00008 0.00000 0.00032 0.00032 2.12411 R16 2.12820 0.00000 0.00000 -0.00011 -0.00011 2.12809 R17 5.45652 0.00010 0.00000 -0.00210 -0.00210 5.45442 R18 2.06473 -0.00001 0.00000 -0.00005 -0.00005 2.06468 R19 2.66466 0.00000 0.00000 0.00008 0.00007 2.66473 R20 2.81241 0.00001 0.00000 -0.00009 -0.00009 2.81232 R21 2.06465 -0.00002 0.00000 0.00002 0.00002 2.06467 R22 2.81239 -0.00006 0.00000 -0.00027 -0.00027 2.81212 R23 2.30641 0.00013 0.00000 0.00011 0.00011 2.30652 R24 2.30640 0.00008 0.00000 0.00007 0.00007 2.30647 R25 2.66335 0.00019 0.00000 0.00077 0.00077 2.66412 R26 2.66366 0.00011 0.00000 0.00032 0.00032 2.66398 A1 2.10122 -0.00002 0.00000 0.00003 0.00003 2.10125 A2 2.10783 -0.00001 0.00000 0.00008 0.00008 2.10791 A3 2.06151 0.00003 0.00000 -0.00006 -0.00006 2.06146 A4 2.10114 0.00002 0.00000 0.00012 0.00012 2.10126 A5 2.06166 -0.00002 0.00000 -0.00013 -0.00013 2.06153 A6 2.10777 0.00001 0.00000 0.00000 0.00000 2.10777 A7 2.10275 0.00000 0.00000 0.00021 0.00021 2.10296 A8 2.08882 0.00004 0.00000 0.00010 0.00010 2.08892 A9 1.61886 -0.00003 0.00000 -0.00051 -0.00051 1.61835 A10 2.02231 -0.00003 0.00000 -0.00043 -0.00043 2.02187 A11 1.70292 0.00000 0.00000 -0.00020 -0.00020 1.70272 A12 1.74145 0.00001 0.00000 0.00106 0.00105 1.74250 A13 2.10299 -0.00004 0.00000 -0.00050 -0.00050 2.10249 A14 2.08909 0.00003 0.00000 0.00063 0.00063 2.08972 A15 1.61895 0.00000 0.00000 -0.00049 -0.00049 1.61846 A16 2.02210 0.00001 0.00000 0.00004 0.00004 2.02214 A17 1.70234 0.00001 0.00000 0.00022 0.00022 1.70256 A18 1.74114 -0.00005 0.00000 -0.00015 -0.00015 1.74099 A19 1.87317 0.00002 0.00000 -0.00055 -0.00055 1.87262 A20 1.92410 0.00001 0.00000 0.00011 0.00011 1.92421 A21 1.98142 -0.00005 0.00000 -0.00022 -0.00023 1.98119 A22 1.85496 -0.00001 0.00000 0.00035 0.00035 1.85531 A23 1.90534 -0.00001 0.00000 -0.00025 -0.00025 1.90509 A24 1.91991 0.00004 0.00000 0.00056 0.00056 1.92047 A25 1.98135 0.00000 0.00000 -0.00019 -0.00019 1.98117 A26 1.92365 -0.00001 0.00000 0.00055 0.00055 1.92420 A27 1.87341 -0.00001 0.00000 -0.00017 -0.00017 1.87324 A28 1.92058 0.00000 0.00000 -0.00061 -0.00061 1.91998 A29 1.90491 0.00000 0.00000 0.00051 0.00051 1.90542 A30 1.85497 0.00002 0.00000 -0.00008 -0.00008 1.85490 A31 1.32636 -0.00001 0.00000 0.00066 0.00066 1.32703 A32 1.56432 0.00002 0.00000 -0.00051 -0.00051 1.56381 A33 1.87606 -0.00003 0.00000 -0.00041 -0.00041 1.87565 A34 1.73830 -0.00002 0.00000 -0.00040 -0.00040 1.73790 A35 2.19838 -0.00001 0.00000 0.00064 0.00064 2.19902 A36 2.10150 -0.00003 0.00000 -0.00005 -0.00005 2.10145 A37 1.86715 0.00005 0.00000 0.00008 0.00008 1.86722 A38 1.87422 0.00005 0.00000 0.00038 0.00038 1.87460 A39 1.56344 -0.00005 0.00000 0.00075 0.00075 1.56419 A40 1.73922 -0.00001 0.00000 -0.00032 -0.00032 1.73890 A41 1.72342 0.00002 0.00000 -0.00078 -0.00078 1.72264 A42 2.22728 0.00001 0.00000 0.00180 0.00180 2.22908 A43 0.99014 -0.00005 0.00000 -0.00065 -0.00065 0.98949 A44 2.19893 -0.00001 0.00000 -0.00018 -0.00018 2.19875 A45 1.86721 0.00003 0.00000 0.00022 0.00022 1.86743 A46 2.10188 -0.00002 0.00000 -0.00053 -0.00053 2.10136 A47 1.88355 -0.00002 0.00000 -0.00007 -0.00007 1.88348 A48 2.35364 -0.00003 0.00000 -0.00021 -0.00021 2.35342 A49 1.90343 -0.00006 0.00000 -0.00017 -0.00017 1.90326 A50 2.02612 0.00009 0.00000 0.00038 0.00038 2.02650 A51 2.35370 -0.00004 0.00000 0.00000 0.00000 2.35370 A52 1.90331 0.00000 0.00000 -0.00006 -0.00006 1.90325 A53 2.02617 0.00004 0.00000 0.00007 0.00006 2.02623 D1 0.00080 0.00000 0.00000 -0.00062 -0.00062 0.00018 D2 -2.97216 -0.00001 0.00000 -0.00050 -0.00050 -2.97266 D3 2.97363 0.00000 0.00000 -0.00025 -0.00025 2.97337 D4 0.00067 -0.00001 0.00000 -0.00014 -0.00014 0.00053 D5 0.02240 0.00002 0.00000 0.00081 0.00081 0.02321 D6 -2.71184 0.00000 0.00000 0.00124 0.00124 -2.71060 D7 1.77555 0.00000 0.00000 0.00030 0.00030 1.77585 D8 -2.94976 0.00002 0.00000 0.00045 0.00045 -2.94931 D9 0.59919 0.00000 0.00000 0.00088 0.00088 0.60007 D10 -1.19661 0.00000 0.00000 -0.00006 -0.00006 -1.19667 D11 2.94836 0.00001 0.00000 0.00050 0.00050 2.94886 D12 -0.59976 0.00004 0.00000 0.00097 0.00097 -0.59879 D13 1.19579 0.00000 0.00000 0.00062 0.00062 1.19641 D14 -0.02394 0.00000 0.00000 0.00061 0.00061 -0.02333 D15 2.71113 0.00003 0.00000 0.00108 0.00108 2.71221 D16 -1.77650 -0.00001 0.00000 0.00073 0.00073 -1.77578 D17 1.53267 0.00001 0.00000 -0.00304 -0.00304 1.52963 D18 -2.73739 0.00001 0.00000 -0.00287 -0.00287 -2.74026 D19 -0.57439 0.00003 0.00000 -0.00221 -0.00221 -0.57660 D20 -1.21970 -0.00001 0.00000 -0.00276 -0.00276 -1.22247 D21 0.79342 -0.00001 0.00000 -0.00259 -0.00259 0.79083 D22 2.95642 0.00001 0.00000 -0.00193 -0.00193 2.95449 D23 -3.02477 -0.00001 0.00000 -0.00298 -0.00298 -3.02775 D24 -1.01164 -0.00001 0.00000 -0.00281 -0.00281 -1.01445 D25 1.15136 0.00001 0.00000 -0.00215 -0.00215 1.14921 D26 -1.19565 0.00001 0.00000 -0.00044 -0.00044 -1.19609 D27 1.03579 0.00000 0.00000 -0.00005 -0.00005 1.03574 D28 2.97894 0.00004 0.00000 -0.00025 -0.00025 2.97869 D29 0.92042 0.00000 0.00000 -0.00034 -0.00034 0.92008 D30 -3.13132 -0.00001 0.00000 0.00005 0.00005 -3.13127 D31 -1.18816 0.00003 0.00000 -0.00015 -0.00015 -1.18832 D32 2.98000 -0.00003 0.00000 -0.00059 -0.00059 2.97941 D33 -1.07174 -0.00003 0.00000 -0.00020 -0.00020 -1.07194 D34 0.87141 0.00000 0.00000 -0.00040 -0.00040 0.87101 D35 0.57295 -0.00002 0.00000 -0.00234 -0.00234 0.57060 D36 2.73643 -0.00003 0.00000 -0.00285 -0.00285 2.73358 D37 -1.53371 -0.00002 0.00000 -0.00275 -0.00275 -1.53646 D38 -2.95697 0.00001 0.00000 -0.00202 -0.00202 -2.95900 D39 -0.79348 0.00000 0.00000 -0.00253 -0.00253 -0.79602 D40 1.21956 0.00001 0.00000 -0.00243 -0.00243 1.21713 D41 -1.15280 0.00000 0.00000 -0.00184 -0.00184 -1.15464 D42 1.01069 -0.00001 0.00000 -0.00235 -0.00235 1.00834 D43 3.02373 0.00000 0.00000 -0.00224 -0.00224 3.02149 D44 -1.03608 -0.00001 0.00000 -0.00065 -0.00065 -1.03673 D45 1.19518 -0.00002 0.00000 -0.00046 -0.00046 1.19472 D46 -2.97911 -0.00005 0.00000 -0.00089 -0.00089 -2.98000 D47 3.13084 0.00003 0.00000 -0.00008 -0.00008 3.13076 D48 -0.92109 0.00001 0.00000 0.00011 0.00011 -0.92098 D49 1.18781 -0.00002 0.00000 -0.00032 -0.00032 1.18749 D50 1.07170 0.00002 0.00000 -0.00014 -0.00014 1.07156 D51 -2.98022 0.00001 0.00000 0.00005 0.00005 -2.98018 D52 -0.87133 -0.00002 0.00000 -0.00038 -0.00038 -0.87170 D53 0.00111 0.00000 0.00000 0.00281 0.00281 0.00392 D54 -2.16404 0.00001 0.00000 0.00269 0.00269 -2.16135 D55 2.08992 0.00000 0.00000 0.00283 0.00283 2.09275 D56 -2.08773 0.00001 0.00000 0.00383 0.00383 -2.08390 D57 2.03030 0.00002 0.00000 0.00370 0.00370 2.03401 D58 0.00108 0.00000 0.00000 0.00384 0.00384 0.00493 D59 2.16639 0.00001 0.00000 0.00323 0.00323 2.16961 D60 0.00123 0.00002 0.00000 0.00310 0.00310 0.00434 D61 -2.02799 0.00000 0.00000 0.00324 0.00324 -2.02474 D62 -0.70384 0.00002 0.00000 0.00135 0.00135 -0.70249 D63 1.49440 0.00001 0.00000 0.00107 0.00107 1.49547 D64 -2.72847 0.00002 0.00000 0.00131 0.00131 -2.72716 D65 -1.24616 -0.00002 0.00000 -0.00230 -0.00230 -1.24846 D66 1.37796 0.00002 0.00000 -0.00110 -0.00110 1.37686 D67 -3.07225 -0.00004 0.00000 -0.00307 -0.00307 -3.07533 D68 0.00029 -0.00004 0.00000 0.00032 0.00032 0.00061 D69 -1.79013 -0.00001 0.00000 -0.00090 -0.00090 -1.79103 D70 1.85413 -0.00002 0.00000 0.00021 0.00021 1.85434 D71 1.79310 -0.00004 0.00000 -0.00038 -0.00038 1.79273 D72 2.63870 0.00002 0.00000 0.00041 0.00041 2.63911 D73 0.00268 -0.00002 0.00000 -0.00159 -0.00159 0.00109 D74 -2.63624 -0.00003 0.00000 -0.00048 -0.00048 -2.63673 D75 -1.85325 -0.00002 0.00000 0.00091 0.00091 -1.85234 D76 -1.00765 0.00005 0.00000 0.00169 0.00169 -1.00596 D77 2.63951 0.00000 0.00000 -0.00031 -0.00031 2.63921 D78 0.00059 0.00000 0.00000 0.00080 0.00080 0.00139 D79 1.20336 0.00002 0.00000 -0.00050 -0.00050 1.20286 D80 -1.94091 0.00003 0.00000 -0.00037 -0.00037 -1.94127 D81 -0.45918 0.00002 0.00000 0.00035 0.00035 -0.45883 D82 2.67974 0.00003 0.00000 0.00048 0.00048 2.68022 D83 -3.12966 -0.00001 0.00000 -0.00109 -0.00109 -3.13075 D84 0.00926 0.00001 0.00000 -0.00095 -0.00095 0.00830 D85 -1.20689 0.00006 0.00000 0.00047 0.00047 -1.20643 D86 1.93829 0.00006 0.00000 -0.00004 -0.00004 1.93824 D87 -1.59489 -0.00001 0.00000 -0.00121 -0.00121 -1.59610 D88 1.55029 -0.00002 0.00000 -0.00172 -0.00172 1.54857 D89 3.12775 0.00000 0.00000 0.00011 0.00011 3.12786 D90 -0.01025 0.00000 0.00000 -0.00040 -0.00040 -0.01065 D91 0.45525 -0.00001 0.00000 0.00104 0.00104 0.45629 D92 -2.68275 -0.00001 0.00000 0.00053 0.00053 -2.68222 D93 -0.01567 0.00000 0.00000 0.00070 0.00070 -0.01497 D94 3.12381 0.00000 0.00000 0.00081 0.00081 3.12462 D95 0.01604 0.00000 0.00000 -0.00020 -0.00020 0.01584 D96 -3.12272 0.00000 0.00000 -0.00060 -0.00060 -3.12332 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006547 0.001800 NO RMS Displacement 0.001278 0.001200 NO Predicted change in Energy=-9.414612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258513 -0.759613 0.227277 2 1 0 -1.995607 -1.193009 -0.463896 3 6 0 -0.783341 0.539046 0.030363 4 1 0 -1.142102 1.140060 -0.817547 5 6 0 -0.628665 -1.551256 1.186861 6 1 0 -0.845398 -2.630023 1.251822 7 6 0 0.293901 0.968980 0.804176 8 1 0 0.815795 1.909194 0.562183 9 6 0 -0.089488 -0.921428 2.424709 10 1 0 -0.925359 -0.896456 3.179009 11 1 0 0.717410 -1.565451 2.869144 12 6 0 0.431246 0.492446 2.209369 13 1 0 1.503041 0.562153 2.540784 14 1 0 -0.148087 1.203469 2.862819 15 6 0 1.195467 -1.696314 0.019779 16 1 0 0.666635 -2.305796 -0.716834 17 6 0 1.675405 -0.385539 -0.180101 18 1 0 1.582690 0.198879 -1.098568 19 8 0 2.137861 -3.436030 1.553259 20 8 0 3.651328 0.687464 0.920251 21 8 0 3.069570 -1.409325 1.425900 22 6 0 2.084145 -2.335631 1.027903 23 6 0 2.861121 -0.217052 0.703168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099482 0.000000 3 C 1.396810 2.171151 0.000000 4 H 2.171167 2.509333 1.099489 0.000000 5 C 1.394348 2.172986 2.393904 3.394768 0.000000 6 H 2.172278 2.516283 3.396883 4.310898 1.102239 7 C 2.393916 3.394709 1.394303 2.172868 2.710935 8 H 3.396681 4.310508 2.171952 2.515667 3.801500 9 C 2.494295 3.471467 2.889171 3.983710 1.489854 10 H 2.973624 3.808429 3.463353 4.490750 2.117888 11 H 3.396043 4.313738 3.839250 4.936523 2.154576 12 C 2.889917 3.984560 2.495087 3.472325 2.519058 13 H 3.837389 4.934494 3.395628 4.313831 3.292989 14 H 3.468835 4.497051 2.977888 3.812765 3.260108 15 C 2.634858 3.266529 2.985402 3.769663 2.170386 16 H 2.643525 2.896516 3.279307 3.893018 2.423053 17 C 2.985592 3.769466 2.635257 3.266822 2.921681 18 H 3.278567 3.891577 2.643539 2.896426 3.629910 19 O 4.522919 5.117189 5.162738 6.108967 3.367534 20 O 5.165344 6.110640 4.525507 5.118765 4.837488 21 O 4.537744 5.410559 4.537466 5.410231 3.708669 22 C 3.781295 4.491706 4.181068 5.088691 2.828400 23 C 4.182371 5.089434 3.782387 4.492229 3.767316 6 7 8 9 10 6 H 0.000000 7 C 3.801475 0.000000 8 H 4.882587 1.102241 0.000000 9 C 2.205983 2.519277 3.507273 0.000000 10 H 2.593395 3.256729 4.213202 1.126176 0.000000 11 H 2.488255 3.296482 4.171919 1.123999 1.800627 12 C 3.506640 1.490140 2.206417 1.522029 2.170168 13 H 4.167323 2.154840 2.490319 2.179595 2.903790 14 H 4.216304 2.118573 2.592305 2.170383 2.261375 15 C 2.560248 2.920940 3.665794 2.834651 3.888240 16 H 2.503393 3.629953 4.407298 3.515322 4.438274 17 C 3.666410 2.170731 2.560413 3.191717 4.278859 18 H 4.407112 2.423729 2.504276 4.057677 5.078163 19 O 3.104891 4.833780 5.594776 3.470408 4.298350 20 O 5.597875 3.371207 3.108229 4.341156 5.343862 21 O 4.104557 3.707724 4.103423 3.348927 4.392708 22 C 2.952800 3.765034 4.454677 2.945457 3.969332 23 C 4.456651 2.829751 2.953669 3.487971 4.574802 11 12 13 14 15 11 H 0.000000 12 C 2.179939 0.000000 13 H 2.291667 1.124028 0.000000 14 H 2.901042 1.126134 1.800338 0.000000 15 C 2.892152 3.188888 3.398638 4.277471 0.000000 16 H 3.661957 4.055641 4.420043 5.078644 1.092579 17 C 3.407029 2.833435 2.886355 3.887085 1.410115 18 H 4.427675 3.514890 3.658305 4.438173 2.234368 19 O 2.692267 4.333121 4.166974 5.335303 2.503254 20 O 4.181111 3.474016 2.693876 4.298301 3.538998 21 O 2.764053 3.345342 2.753854 4.386884 2.360467 22 C 2.418949 3.482234 3.320188 4.568918 1.488216 23 C 3.332436 2.945560 2.414203 3.967027 2.330159 16 17 18 19 20 16 H 0.000000 17 C 2.234521 0.000000 18 H 2.694118 1.092576 0.000000 19 O 2.931767 3.538913 4.533538 0.000000 20 O 4.532995 2.503274 2.931486 4.437847 0.000000 21 O 3.342015 2.360313 3.342166 2.234242 2.233976 22 C 2.248183 2.330065 3.346203 1.220559 3.406869 23 C 3.345897 1.488111 2.248030 3.406990 1.220533 21 22 23 21 O 0.000000 22 C 1.409790 0.000000 23 C 1.409719 2.279808 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307821 -0.693191 -0.665225 2 1 0 -2.916841 -1.246875 -1.394190 3 6 0 -2.305357 0.703614 -0.662359 4 1 0 -2.912546 1.262449 -1.388928 5 6 0 -1.373455 -1.353506 0.131739 6 1 0 -1.216488 -2.439422 0.026482 7 6 0 -1.368317 1.357419 0.136750 8 1 0 -1.207688 2.443150 0.035145 9 6 0 -0.968910 -0.762412 1.438114 10 1 0 -1.699247 -1.130183 2.212468 11 1 0 0.039671 -1.151753 1.745607 12 6 0 -0.963105 0.759605 1.440183 13 1 0 0.049947 1.139890 1.744402 14 1 0 -1.686684 1.131147 2.219008 15 6 0 0.290801 -0.703709 -1.100572 16 1 0 -0.068228 -1.344128 -1.909701 17 6 0 0.293506 0.706403 -1.098803 18 1 0 -0.064008 1.349984 -1.906087 19 8 0 1.879969 -2.222040 0.097550 20 8 0 1.891560 2.215792 0.098842 21 8 0 2.077885 -0.003543 0.273438 22 6 0 1.422520 -1.141674 -0.239069 23 6 0 1.427937 1.138127 -0.237899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199563 0.8807485 0.6753479 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 470.5447567421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 0.000003 0.000354 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504190910535E-01 A.U. after 11 cycles NFock= 10 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 0.000011484 0.000002353 0.000014249 2 1 0.000002233 -0.000005991 -0.000000914 3 6 0.000024464 -0.000020206 0.000061840 4 1 -0.000006792 0.000003658 0.000007388 5 6 -0.000043977 0.000029812 0.000073610 6 1 -0.000000038 -0.000008327 -0.000018119 7 6 0.000061843 -0.000048320 0.000251299 8 1 0.000011698 0.000001753 0.000037256 9 6 -0.000050391 -0.000010061 -0.000096619 10 1 0.000015946 -0.000014026 0.000019907 11 1 0.000011530 0.000004156 -0.000022992 12 6 -0.000025063 0.000088789 -0.000267293 13 1 -0.000007012 0.000045391 -0.000014093 14 1 -0.000021156 -0.000011000 -0.000023732 15 6 0.000077520 0.000036324 0.000049115 16 1 -0.000003928 0.000015755 -0.000006550 17 6 -0.000033673 -0.000093072 -0.000102507 18 1 -0.000009866 0.000003116 -0.000004039 19 8 0.000041685 0.000080716 -0.000030704 20 8 -0.000014012 -0.000004199 -0.000006460 21 8 -0.000134140 -0.000069746 -0.000042937 22 6 0.000082549 0.000055852 0.000042910 23 6 0.000009097 -0.000082726 0.000079384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267293 RMS 0.000062709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266095 RMS 0.000031332 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 26 27 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10116 -0.00114 0.00360 0.00832 0.00866 Eigenvalues --- 0.01085 0.01238 0.01408 0.01709 0.01736 Eigenvalues --- 0.02155 0.02396 0.02550 0.02874 0.03015 Eigenvalues --- 0.03425 0.03564 0.03755 0.04057 0.04354 Eigenvalues --- 0.04454 0.04765 0.04985 0.05123 0.05595 Eigenvalues --- 0.06606 0.06825 0.07802 0.08536 0.08932 Eigenvalues --- 0.09951 0.10118 0.10795 0.11118 0.11675 Eigenvalues --- 0.13411 0.14308 0.15449 0.15578 0.22962 Eigenvalues --- 0.25993 0.28255 0.29311 0.33005 0.33126 Eigenvalues --- 0.34229 0.35386 0.36290 0.38643 0.39792 Eigenvalues --- 0.40062 0.40128 0.40184 0.40768 0.41275 Eigenvalues --- 0.42469 0.42836 0.44801 0.45647 0.55636 Eigenvalues --- 0.61901 0.96172 0.994721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53527 0.49234 0.16876 -0.16657 -0.15839 D9 R19 D72 D74 D35 1 -0.14357 -0.14055 -0.14055 -0.13547 -0.13173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00422 -0.00056 0.00007 -0.10116 2 R2 -0.04868 0.16876 -0.00002 -0.00114 3 R3 0.07017 -0.15839 0.00003 0.00360 4 R4 -0.00422 0.00053 0.00002 0.00832 5 R5 0.04960 -0.16657 0.00001 0.00866 6 R6 -0.00462 -0.00393 0.00000 0.01085 7 R7 0.00335 -0.02693 0.00002 0.01238 8 R8 -0.21576 0.53527 -0.00002 0.01408 9 R9 -0.00462 0.00161 0.00000 0.01709 10 R10 0.02345 -0.04852 0.00003 0.01736 11 R11 -0.23056 0.49234 -0.00001 0.02155 12 R12 -0.00804 0.00546 0.00002 0.02396 13 R13 -0.00773 0.00059 0.00000 0.02550 14 R14 0.01012 0.01722 -0.00001 0.02874 15 R15 0.00589 0.00677 0.00001 0.03015 16 R16 -0.00804 0.00295 0.00000 0.03425 17 R17 0.12213 0.03399 -0.00001 0.03564 18 R18 -0.00323 -0.01783 0.00000 0.03755 19 R19 0.05055 -0.14055 -0.00001 0.04057 20 R20 0.00713 0.02369 0.00003 0.04354 21 R21 -0.00323 -0.02027 -0.00003 0.04454 22 R22 0.00492 0.02693 0.00000 0.04765 23 R23 0.00542 -0.00370 0.00001 0.04985 24 R24 0.00542 -0.00386 0.00000 0.05123 25 R25 0.00242 -0.00770 -0.00006 0.05595 26 R26 0.00832 -0.01237 0.00001 0.06606 27 A1 0.00701 -0.04200 0.00000 0.06825 28 A2 0.00550 0.02858 -0.00002 0.07802 29 A3 -0.01010 0.01827 -0.00003 0.08536 30 A4 0.01552 -0.04099 0.00000 0.08932 31 A5 -0.02884 0.01359 0.00000 0.09951 32 A6 0.01536 0.02838 -0.00004 0.10118 33 A7 -0.01434 0.01816 -0.00002 0.10795 34 A8 -0.04649 0.02785 -0.00002 0.11118 35 A9 0.06233 -0.02194 -0.00001 0.11675 36 A10 -0.00023 0.01030 -0.00001 0.13411 37 A11 0.02381 -0.03132 -0.00003 0.14308 38 A12 0.06776 -0.09008 -0.00002 0.15449 39 A13 -0.01324 0.00810 0.00000 0.15578 40 A14 -0.02781 0.03451 0.00004 0.22962 41 A15 0.05788 -0.00570 -0.00027 0.25993 42 A16 -0.01416 -0.00221 0.00011 0.28255 43 A17 0.00609 -0.00228 0.00000 0.29311 44 A18 0.07637 -0.09542 0.00001 0.33005 45 A19 -0.01130 -0.00964 0.00011 0.33126 46 A20 0.01907 0.00137 -0.00007 0.34229 47 A21 -0.01621 0.01584 -0.00002 0.35386 48 A22 0.00334 0.00025 -0.00005 0.36290 49 A23 0.00602 -0.02894 0.00008 0.38643 50 A24 -0.00005 0.01879 0.00003 0.39792 51 A25 -0.02382 0.02383 -0.00002 0.40062 52 A26 -0.01150 0.02499 0.00000 0.40128 53 A27 0.02696 -0.03731 -0.00002 0.40184 54 A28 0.01825 0.00864 0.00001 0.40768 55 A29 -0.00435 -0.02418 -0.00001 0.41275 56 A30 -0.00420 0.00071 -0.00005 0.42469 57 A31 -0.06336 0.07332 0.00001 0.42836 58 A32 0.14289 -0.10005 0.00000 0.44801 59 A33 0.00528 -0.01787 -0.00004 0.45647 60 A34 -0.00724 -0.01209 -0.00002 0.55636 61 A35 -0.05706 0.03540 -0.00014 0.61901 62 A36 -0.00685 0.01637 -0.00008 0.96172 63 A37 -0.01339 0.01787 -0.00009 0.99472 64 A38 -0.00515 -0.00199 0.000001000.00000 65 A39 0.17047 -0.08080 0.000001000.00000 66 A40 -0.01510 -0.01250 0.000001000.00000 67 A41 0.02184 0.01670 0.000001000.00000 68 A42 0.11160 -0.09556 0.000001000.00000 69 A43 -0.02061 0.00075 0.000001000.00000 70 A44 -0.04437 0.03622 0.000001000.00000 71 A45 -0.00504 0.01065 0.000001000.00000 72 A46 -0.03571 0.00399 0.000001000.00000 73 A47 -0.00275 -0.02093 0.000001000.00000 74 A48 -0.01901 0.00762 0.000001000.00000 75 A49 0.01402 -0.00580 0.000001000.00000 76 A50 0.00501 -0.00178 0.000001000.00000 77 A51 -0.01667 0.00545 0.000001000.00000 78 A52 0.00853 -0.00153 0.000001000.00000 79 A53 0.00813 -0.00389 0.000001000.00000 80 D1 -0.07801 0.00414 0.000001000.00000 81 D2 -0.09296 -0.00526 0.000001000.00000 82 D3 -0.06147 0.03923 0.000001000.00000 83 D4 -0.07642 0.02983 0.000001000.00000 84 D5 0.03302 0.04472 0.000001000.00000 85 D6 0.20424 -0.11545 0.000001000.00000 86 D7 0.09652 -0.00244 0.000001000.00000 87 D8 0.01627 0.01660 0.000001000.00000 88 D9 0.18749 -0.14357 0.000001000.00000 89 D10 0.07977 -0.03056 0.000001000.00000 90 D11 0.05876 -0.00425 0.000001000.00000 91 D12 -0.09998 0.10903 0.000001000.00000 92 D13 0.01857 0.00060 0.000001000.00000 93 D14 0.04375 -0.00668 0.000001000.00000 94 D15 -0.11499 0.10660 0.000001000.00000 95 D16 0.00357 -0.00183 0.000001000.00000 96 D17 -0.12358 0.07382 0.000001000.00000 97 D18 -0.11600 0.06947 0.000001000.00000 98 D19 -0.11328 0.10696 0.000001000.00000 99 D20 0.04252 -0.08070 0.000001000.00000 100 D21 0.05010 -0.08506 0.000001000.00000 101 D22 0.05282 -0.04757 0.000001000.00000 102 D23 -0.02133 0.00086 0.000001000.00000 103 D24 -0.01375 -0.00349 0.000001000.00000 104 D25 -0.01104 0.03400 0.000001000.00000 105 D26 0.02035 -0.00858 0.000001000.00000 106 D27 0.01647 -0.01410 0.000001000.00000 107 D28 0.00053 -0.00490 0.000001000.00000 108 D29 0.02047 0.00160 0.000001000.00000 109 D30 0.01659 -0.00391 0.000001000.00000 110 D31 0.00065 0.00528 0.000001000.00000 111 D32 0.04301 -0.01785 0.000001000.00000 112 D33 0.03913 -0.02337 0.000001000.00000 113 D34 0.02320 -0.01417 0.000001000.00000 114 D35 0.16069 -0.13173 0.000001000.00000 115 D36 0.15827 -0.08348 0.000001000.00000 116 D37 0.16230 -0.09039 0.000001000.00000 117 D38 0.00940 -0.02165 0.000001000.00000 118 D39 0.00698 0.02659 0.000001000.00000 119 D40 0.01102 0.01969 0.000001000.00000 120 D41 0.05344 -0.07636 0.000001000.00000 121 D42 0.05102 -0.02811 0.000001000.00000 122 D43 0.05506 -0.03502 0.000001000.00000 123 D44 0.02184 0.00452 0.000001000.00000 124 D45 0.03978 0.01129 0.000001000.00000 125 D46 0.03500 -0.00146 0.000001000.00000 126 D47 0.02385 -0.00237 0.000001000.00000 127 D48 0.04179 0.00440 0.000001000.00000 128 D49 0.03701 -0.00835 0.000001000.00000 129 D50 0.01858 0.02357 0.000001000.00000 130 D51 0.03651 0.03034 0.000001000.00000 131 D52 0.03173 0.01759 0.000001000.00000 132 D53 -0.04485 0.02680 0.000001000.00000 133 D54 -0.02634 -0.03019 0.000001000.00000 134 D55 -0.02912 -0.02199 0.000001000.00000 135 D56 -0.02424 0.04897 0.000001000.00000 136 D57 -0.00573 -0.00802 0.000001000.00000 137 D58 -0.00852 0.00019 0.000001000.00000 138 D59 -0.03172 0.05474 0.000001000.00000 139 D60 -0.01321 -0.00225 0.000001000.00000 140 D61 -0.01600 0.00596 0.000001000.00000 141 D62 0.03708 -0.07977 0.000001000.00000 142 D63 0.01137 -0.02502 0.000001000.00000 143 D64 0.01341 -0.04878 0.000001000.00000 144 D65 0.04937 -0.00769 0.000001000.00000 145 D66 0.18308 -0.06091 0.000001000.00000 146 D67 0.06908 -0.00975 0.000001000.00000 147 D68 -0.03790 0.00524 0.000001000.00000 148 D69 -0.23847 0.09656 0.000001000.00000 149 D70 -0.05910 -0.00522 0.000001000.00000 150 D71 0.12845 -0.12501 0.000001000.00000 151 D72 0.12296 -0.14055 0.000001000.00000 152 D73 -0.07212 -0.03369 0.000001000.00000 153 D74 0.10725 -0.13547 0.000001000.00000 154 D75 -0.02634 0.01872 0.000001000.00000 155 D76 -0.03183 0.00319 0.000001000.00000 156 D77 -0.22691 0.11004 0.000001000.00000 157 D78 -0.04753 0.00827 0.000001000.00000 158 D79 -0.01386 -0.01979 0.000001000.00000 159 D80 -0.00310 0.00271 0.000001000.00000 160 D81 -0.17666 0.10201 0.000001000.00000 161 D82 -0.16590 0.12451 0.000001000.00000 162 D83 -0.01504 -0.03861 0.000001000.00000 163 D84 -0.00428 -0.01611 0.000001000.00000 164 D85 0.07067 0.00817 0.000001000.00000 165 D86 0.07153 -0.00180 0.000001000.00000 166 D87 0.10769 0.02590 0.000001000.00000 167 D88 0.10855 0.01594 0.000001000.00000 168 D89 0.08379 0.01205 0.000001000.00000 169 D90 0.08465 0.00208 0.000001000.00000 170 D91 0.25483 -0.09392 0.000001000.00000 171 D92 0.25569 -0.10388 0.000001000.00000 172 D93 0.05738 0.01766 0.000001000.00000 173 D94 0.06583 0.03545 0.000001000.00000 174 D95 -0.08715 -0.01249 0.000001000.00000 175 D96 -0.08642 -0.02038 0.000001000.00000 RFO step: Lambda0=4.600773706D-08 Lambda=-1.14008143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06248078 RMS(Int)= 0.00214925 Iteration 2 RMS(Cart)= 0.00259707 RMS(Int)= 0.00065112 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00065111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 0.00000 0.00000 0.00060 0.00060 2.07832 R2 2.63959 -0.00001 0.00000 0.00249 0.00322 2.64281 R3 2.63494 -0.00005 0.00000 -0.00899 -0.00865 2.62629 R4 2.07773 0.00000 0.00000 -0.00063 -0.00063 2.07710 R5 2.63485 -0.00002 0.00000 -0.00126 -0.00091 2.63394 R6 2.08293 0.00001 0.00000 0.00007 0.00007 2.08300 R7 2.81542 -0.00009 0.00000 0.00342 0.00391 2.81933 R8 4.10144 0.00003 0.00000 0.03591 0.03595 4.13738 R9 2.08293 0.00000 0.00000 -0.00050 -0.00050 2.08243 R10 2.81596 -0.00027 0.00000 0.02269 0.02241 2.83836 R11 4.10209 0.00005 0.00000 -0.02132 -0.02183 4.08026 R12 2.12816 0.00000 0.00000 -0.00055 -0.00055 2.12761 R13 2.12405 0.00000 0.00000 0.00098 0.00098 2.12503 R14 2.87622 0.00002 0.00000 -0.00342 -0.00332 2.87290 R15 2.12411 0.00000 0.00000 -0.00192 -0.00066 2.12345 R16 2.12809 -0.00001 0.00000 0.00111 0.00111 2.12920 R17 5.45442 -0.00005 0.00000 0.14805 0.14749 5.60191 R18 2.06468 0.00000 0.00000 -0.00210 -0.00210 2.06257 R19 2.66473 -0.00008 0.00000 0.00012 -0.00046 2.66427 R20 2.81232 0.00000 0.00000 -0.00240 -0.00234 2.80998 R21 2.06467 0.00001 0.00000 0.00103 0.00103 2.06570 R22 2.81212 0.00000 0.00000 -0.00231 -0.00222 2.80990 R23 2.30652 -0.00008 0.00000 0.00150 0.00150 2.30802 R24 2.30647 -0.00001 0.00000 -0.00040 -0.00040 2.30607 R25 2.66412 -0.00016 0.00000 0.01023 0.01001 2.67413 R26 2.66398 -0.00006 0.00000 0.00282 0.00262 2.66661 A1 2.10125 0.00002 0.00000 -0.00416 -0.00382 2.09742 A2 2.10791 0.00001 0.00000 -0.00094 -0.00061 2.10730 A3 2.06146 -0.00003 0.00000 0.00476 0.00407 2.06553 A4 2.10126 -0.00002 0.00000 0.00207 0.00239 2.10365 A5 2.06153 0.00003 0.00000 -0.00744 -0.00812 2.05341 A6 2.10777 -0.00001 0.00000 0.00498 0.00533 2.11310 A7 2.10296 0.00001 0.00000 -0.00391 -0.00364 2.09932 A8 2.08892 -0.00003 0.00000 0.02029 0.01952 2.10844 A9 1.61835 0.00001 0.00000 -0.01125 -0.01096 1.60738 A10 2.02187 0.00002 0.00000 -0.00939 -0.00896 2.01292 A11 1.70272 -0.00001 0.00000 0.00924 0.00942 1.71214 A12 1.74250 -0.00001 0.00000 -0.01529 -0.01586 1.72665 A13 2.10249 0.00002 0.00000 -0.00224 -0.00179 2.10070 A14 2.08972 -0.00001 0.00000 -0.01103 -0.01144 2.07829 A15 1.61846 -0.00002 0.00000 0.01999 0.01995 1.63841 A16 2.02214 -0.00001 0.00000 0.00920 0.00918 2.03132 A17 1.70256 0.00001 0.00000 -0.02072 -0.02001 1.68255 A18 1.74099 0.00003 0.00000 0.01020 0.00952 1.75051 A19 1.87262 -0.00001 0.00000 0.00569 0.00679 1.87941 A20 1.92421 0.00000 0.00000 -0.00235 -0.00193 1.92228 A21 1.98119 0.00002 0.00000 0.00082 -0.00166 1.97953 A22 1.85531 0.00000 0.00000 -0.00759 -0.00796 1.84735 A23 1.90509 0.00001 0.00000 0.00188 0.00240 1.90749 A24 1.92047 -0.00002 0.00000 0.00112 0.00205 1.92253 A25 1.98117 0.00002 0.00000 -0.00660 -0.00915 1.97202 A26 1.92420 0.00000 0.00000 0.00874 0.00913 1.93333 A27 1.87324 -0.00001 0.00000 -0.01079 -0.01029 1.86295 A28 1.91998 -0.00001 0.00000 0.00625 0.00778 1.92776 A29 1.90542 0.00000 0.00000 -0.00091 -0.00029 1.90513 A30 1.85490 0.00000 0.00000 0.00341 0.00287 1.85777 A31 1.32703 -0.00001 0.00000 -0.05620 -0.05687 1.27015 A32 1.56381 0.00000 0.00000 0.01080 0.01215 1.57596 A33 1.87565 0.00000 0.00000 -0.01904 -0.02102 1.85462 A34 1.73790 0.00001 0.00000 -0.02315 -0.02298 1.71492 A35 2.19902 -0.00001 0.00000 0.01454 0.01466 2.21368 A36 2.10145 0.00002 0.00000 -0.00123 -0.00173 2.09972 A37 1.86722 -0.00001 0.00000 0.00098 0.00101 1.86823 A38 1.87460 0.00000 0.00000 0.01573 0.01491 1.88951 A39 1.56419 0.00002 0.00000 -0.01668 -0.01597 1.54822 A40 1.73890 -0.00003 0.00000 0.01650 0.01605 1.75495 A41 1.72264 0.00002 0.00000 0.07241 0.07083 1.79347 A42 2.22908 -0.00003 0.00000 -0.06551 -0.06515 2.16393 A43 0.98949 0.00000 0.00000 0.00419 0.00662 0.99611 A44 2.19875 0.00001 0.00000 -0.00145 -0.00106 2.19770 A45 1.86743 -0.00002 0.00000 0.00235 0.00208 1.86951 A46 2.10136 0.00002 0.00000 -0.00778 -0.00783 2.09352 A47 1.88348 0.00001 0.00000 -0.00184 -0.00212 1.88136 A48 2.35342 0.00003 0.00000 -0.00239 -0.00242 2.35100 A49 1.90326 0.00003 0.00000 -0.00126 -0.00122 1.90204 A50 2.02650 -0.00006 0.00000 0.00367 0.00362 2.03012 A51 2.35370 -0.00001 0.00000 0.00139 0.00133 2.35503 A52 1.90325 0.00000 0.00000 0.00001 0.00012 1.90337 A53 2.02623 0.00001 0.00000 -0.00139 -0.00145 2.02479 D1 0.00018 0.00000 0.00000 -0.01622 -0.01622 -0.01604 D2 -2.97266 0.00000 0.00000 -0.01407 -0.01410 -2.98676 D3 2.97337 0.00000 0.00000 -0.01854 -0.01867 2.95470 D4 0.00053 0.00000 0.00000 -0.01640 -0.01655 -0.01602 D5 0.02321 0.00000 0.00000 -0.00422 -0.00422 0.01899 D6 -2.71060 -0.00001 0.00000 -0.02171 -0.02225 -2.73285 D7 1.77585 0.00000 0.00000 -0.00085 -0.00038 1.77546 D8 -2.94931 0.00000 0.00000 -0.00157 -0.00144 -2.95075 D9 0.60007 -0.00001 0.00000 -0.01906 -0.01947 0.58060 D10 -1.19667 0.00000 0.00000 0.00181 0.00240 -1.19427 D11 2.94886 0.00000 0.00000 -0.01122 -0.01105 2.93781 D12 -0.59879 -0.00002 0.00000 -0.02059 -0.02012 -0.61891 D13 1.19641 0.00000 0.00000 0.00125 0.00057 1.19699 D14 -0.02333 0.00000 0.00000 -0.00877 -0.00861 -0.03194 D15 2.71221 -0.00002 0.00000 -0.01814 -0.01768 2.69453 D16 -1.77578 0.00000 0.00000 0.00370 0.00301 -1.77276 D17 1.52963 0.00001 0.00000 0.10545 0.10577 1.63540 D18 -2.74026 0.00000 0.00000 0.09839 0.09909 -2.64117 D19 -0.57660 -0.00001 0.00000 0.09865 0.09908 -0.47752 D20 -1.22247 0.00000 0.00000 0.08791 0.08779 -1.13468 D21 0.79083 0.00000 0.00000 0.08086 0.08110 0.87193 D22 2.95449 -0.00001 0.00000 0.08111 0.08109 3.03558 D23 -3.02775 0.00001 0.00000 0.08829 0.08798 -2.93976 D24 -1.01445 0.00000 0.00000 0.08124 0.08130 -0.93315 D25 1.14921 -0.00001 0.00000 0.08150 0.08129 1.23050 D26 -1.19609 -0.00001 0.00000 0.05459 0.05424 -1.14186 D27 1.03574 -0.00002 0.00000 0.06996 0.06962 1.10536 D28 2.97869 -0.00002 0.00000 0.05591 0.05591 3.03460 D29 0.92008 0.00000 0.00000 0.04979 0.04974 0.96982 D30 -3.13127 -0.00001 0.00000 0.06517 0.06512 -3.06615 D31 -1.18832 -0.00001 0.00000 0.05111 0.05141 -1.13691 D32 2.97941 0.00002 0.00000 0.03876 0.03900 3.01841 D33 -1.07194 0.00002 0.00000 0.05413 0.05439 -1.01755 D34 0.87101 0.00001 0.00000 0.04008 0.04067 0.91168 D35 0.57060 0.00001 0.00000 0.09931 0.09913 0.66973 D36 2.73358 0.00002 0.00000 0.10943 0.10965 2.84323 D37 -1.53646 0.00001 0.00000 0.11202 0.11201 -1.42444 D38 -2.95900 0.00000 0.00000 0.08804 0.08817 -2.87082 D39 -0.79602 0.00000 0.00000 0.09816 0.09869 -0.69733 D40 1.21713 -0.00001 0.00000 0.10075 0.10105 1.31818 D41 -1.15464 0.00002 0.00000 0.07243 0.07300 -1.08164 D42 1.00834 0.00003 0.00000 0.08254 0.08352 1.09186 D43 3.02149 0.00002 0.00000 0.08514 0.08588 3.10737 D44 -1.03673 -0.00002 0.00000 0.06964 0.07001 -0.96673 D45 1.19472 0.00000 0.00000 0.06525 0.06599 1.26071 D46 -2.98000 0.00002 0.00000 0.05563 0.05626 -2.92374 D47 3.13076 -0.00003 0.00000 0.07106 0.07111 -3.08132 D48 -0.92098 -0.00001 0.00000 0.06667 0.06709 -0.85388 D49 1.18749 0.00000 0.00000 0.05705 0.05736 1.24485 D50 1.07156 -0.00003 0.00000 0.06450 0.06464 1.13620 D51 -2.98018 -0.00001 0.00000 0.06010 0.06063 -2.91955 D52 -0.87170 0.00001 0.00000 0.05049 0.05089 -0.82081 D53 0.00392 -0.00001 0.00000 -0.12966 -0.12907 -0.12515 D54 -2.16135 -0.00002 0.00000 -0.14113 -0.14033 -2.30168 D55 2.09275 -0.00001 0.00000 -0.14827 -0.14808 1.94468 D56 -2.08390 -0.00001 0.00000 -0.13872 -0.13829 -2.22220 D57 2.03401 -0.00002 0.00000 -0.15020 -0.14955 1.88446 D58 0.00493 -0.00002 0.00000 -0.15733 -0.15730 -0.15237 D59 2.16961 -0.00001 0.00000 -0.13129 -0.13124 2.03837 D60 0.00434 -0.00002 0.00000 -0.14276 -0.14250 -0.13816 D61 -2.02474 -0.00001 0.00000 -0.14990 -0.15025 -2.17500 D62 -0.70249 -0.00003 0.00000 -0.02702 -0.02617 -0.72866 D63 1.49547 -0.00001 0.00000 -0.02473 -0.02568 1.46979 D64 -2.72716 -0.00001 0.00000 -0.02059 -0.02025 -2.74740 D65 -1.24846 -0.00001 0.00000 0.08032 0.08151 -1.16694 D66 1.37686 -0.00001 0.00000 0.10066 0.09872 1.47557 D67 -3.07533 0.00002 0.00000 0.12384 0.12310 -2.95223 D68 0.00061 0.00004 0.00000 -0.08244 -0.08214 -0.08153 D69 -1.79103 0.00000 0.00000 -0.07240 -0.07254 -1.86357 D70 1.85434 -0.00001 0.00000 -0.05645 -0.05685 1.79749 D71 1.79273 0.00004 0.00000 -0.07655 -0.07630 1.71643 D72 2.63911 -0.00001 0.00000 -0.07410 -0.07527 2.56384 D73 0.00109 0.00000 0.00000 -0.06651 -0.06670 -0.06561 D74 -2.63673 -0.00001 0.00000 -0.05056 -0.05101 -2.68773 D75 -1.85234 0.00003 0.00000 -0.04900 -0.04844 -1.90078 D76 -1.00596 -0.00001 0.00000 -0.04655 -0.04741 -1.05337 D77 2.63921 0.00000 0.00000 -0.03897 -0.03883 2.60037 D78 0.00139 -0.00001 0.00000 -0.02302 -0.02314 -0.02175 D79 1.20286 0.00001 0.00000 0.03219 0.03351 1.23637 D80 -1.94127 0.00001 0.00000 0.04214 0.04369 -1.89758 D81 -0.45883 0.00000 0.00000 0.03371 0.03341 -0.42543 D82 2.68022 0.00001 0.00000 0.04366 0.04359 2.72381 D83 -3.13075 0.00001 0.00000 0.00260 0.00212 -3.12863 D84 0.00830 0.00002 0.00000 0.01255 0.01230 0.02061 D85 -1.20643 -0.00002 0.00000 0.05077 0.05051 -1.15592 D86 1.93824 -0.00001 0.00000 0.05072 0.05021 1.98845 D87 -1.59610 0.00003 0.00000 0.11571 0.11456 -1.48154 D88 1.54857 0.00004 0.00000 0.11565 0.11427 1.66284 D89 3.12786 0.00000 0.00000 0.02639 0.02704 -3.12829 D90 -0.01065 0.00000 0.00000 0.02633 0.02674 0.01609 D91 0.45629 -0.00001 0.00000 0.03930 0.03950 0.49579 D92 -2.68222 0.00000 0.00000 0.03925 0.03920 -2.64302 D93 -0.01497 -0.00002 0.00000 0.00403 0.00450 -0.01047 D94 3.12462 -0.00001 0.00000 0.01188 0.01257 3.13718 D95 0.01584 0.00001 0.00000 -0.01843 -0.01895 -0.00311 D96 -3.12332 0.00001 0.00000 -0.01848 -0.01919 3.14068 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.276954 0.001800 NO RMS Displacement 0.062727 0.001200 NO Predicted change in Energy=-3.370850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262038 -0.764701 0.249608 2 1 0 -2.011806 -1.212139 -0.419127 3 6 0 -0.791010 0.530315 0.011051 4 1 0 -1.152976 1.105874 -0.852578 5 6 0 -0.617676 -1.534646 1.210571 6 1 0 -0.839424 -2.610589 1.301057 7 6 0 0.289230 0.975925 0.770818 8 1 0 0.818363 1.902859 0.496664 9 6 0 -0.021292 -0.901660 2.422796 10 1 0 -0.790338 -0.943788 3.244021 11 1 0 0.851213 -1.510027 2.787708 12 6 0 0.401717 0.542154 2.204410 13 1 0 1.443732 0.708711 2.590565 14 1 0 -0.271929 1.219230 2.802136 15 6 0 1.190328 -1.694264 -0.013831 16 1 0 0.640297 -2.268904 -0.761196 17 6 0 1.688879 -0.383013 -0.154562 18 1 0 1.643418 0.226501 -1.060841 19 8 0 2.089684 -3.510425 1.452638 20 8 0 3.622502 0.642903 1.058664 21 8 0 3.044069 -1.481755 1.435553 22 6 0 2.057952 -2.386500 0.975684 23 6 0 2.846162 -0.253291 0.770021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099799 0.000000 3 C 1.398515 2.170609 0.000000 4 H 2.173881 2.509712 1.099155 0.000000 5 C 1.389773 2.168761 2.394359 3.393446 0.000000 6 H 2.165976 2.507822 3.395841 4.306803 1.102277 7 C 2.389116 3.390923 1.393820 2.175376 2.705333 8 H 3.391900 4.307173 2.170202 2.518296 3.793192 9 C 2.506184 3.483543 2.908528 4.004869 1.491923 10 H 3.036624 3.870742 3.553178 4.595078 2.124580 11 H 3.385749 4.309223 3.817030 4.910335 2.155365 12 C 2.880486 3.973107 2.496709 3.475632 2.517930 13 H 3.869396 4.968768 3.417571 4.330804 3.344613 14 H 3.381080 4.394913 2.921336 3.761120 3.199445 15 C 2.635827 3.263490 2.979106 3.746377 2.189410 16 H 2.627400 2.875311 3.237381 3.822735 2.451428 17 C 3.002824 3.801646 2.647914 3.283315 2.917197 18 H 3.337879 3.980219 2.677256 2.938791 3.656979 19 O 4.496702 5.060419 5.167606 6.094184 3.360372 20 O 5.147296 6.113139 4.537538 5.164530 4.769056 21 O 4.523626 5.392068 4.559108 5.435674 3.669031 22 C 3.765602 4.459546 4.189858 5.084218 2.817767 23 C 4.172491 5.092476 3.797248 4.524738 3.719425 6 7 8 9 10 6 H 0.000000 7 C 3.797117 0.000000 8 H 4.875091 1.101974 0.000000 9 C 2.201835 2.520076 3.504330 0.000000 10 H 2.560419 3.311722 4.270748 1.125885 0.000000 11 H 2.505917 3.250174 4.110688 1.124516 1.795421 12 C 3.506603 1.501997 2.222950 1.520272 2.170210 13 H 4.230058 2.171580 2.490281 2.183515 2.854616 14 H 4.152445 2.121403 2.640319 2.169076 2.267742 15 C 2.586208 2.925331 3.652158 2.834324 3.885852 16 H 2.561095 3.605445 4.360909 3.527728 4.454707 17 C 3.670590 2.159180 2.531227 3.136312 4.243978 18 H 4.448836 2.398007 2.432430 4.022404 5.081789 19 O 3.067956 4.881993 5.642144 3.493291 4.253376 20 O 5.527454 3.362210 3.125145 4.186139 5.173638 21 O 4.046464 3.751160 4.158232 3.272246 4.273481 22 C 2.924187 3.804767 4.490506 2.936348 3.916571 23 C 4.407084 2.837053 2.972486 3.372586 4.452145 11 12 13 14 15 11 H 0.000000 12 C 2.180305 0.000000 13 H 2.304939 1.123679 0.000000 14 H 2.951356 1.126724 1.802467 0.000000 15 C 2.827996 3.247162 3.552658 4.307703 0.000000 16 H 3.635258 4.093139 4.554779 5.069179 1.091467 17 C 3.260183 2.842089 2.964403 3.892816 1.409871 18 H 4.295864 3.507609 3.688519 4.424552 2.234023 19 O 2.705146 4.453964 4.417380 5.456006 2.501562 20 O 3.912128 3.419991 2.664224 4.305629 3.539500 21 O 2.576381 3.416047 2.948436 4.489846 2.362674 22 C 2.346882 3.581885 3.544777 4.665358 1.486977 23 C 3.103267 2.943725 2.491313 4.002537 2.330796 16 17 18 19 20 16 H 0.000000 17 C 2.241454 0.000000 18 H 2.706120 1.093122 0.000000 19 O 2.922869 3.538988 4.525632 0.000000 20 O 4.547973 2.502662 2.929584 4.444646 0.000000 21 O 3.350139 2.360559 3.333458 2.242018 2.234010 22 C 2.245067 2.329727 3.338719 1.221351 3.410570 23 C 3.357553 1.486937 2.242509 3.412792 1.220321 21 22 23 21 O 0.000000 22 C 1.415087 0.000000 23 C 1.411108 2.283452 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261357 -0.859873 -0.590236 2 1 0 -2.841333 -1.512477 -1.259036 3 6 0 -2.348092 0.530306 -0.715628 4 1 0 -2.982755 0.982508 -1.490778 5 6 0 -1.283519 -1.387374 0.244656 6 1 0 -1.065798 -2.467863 0.232233 7 6 0 -1.455267 1.303509 0.024477 8 1 0 -1.350719 2.381500 -0.178874 9 6 0 -0.864505 -0.665962 1.481517 10 1 0 -1.477518 -1.067867 2.336096 11 1 0 0.204809 -0.910641 1.728975 12 6 0 -1.050556 0.840387 1.394777 13 1 0 -0.120915 1.371155 1.736402 14 1 0 -1.872970 1.152492 2.098861 15 6 0 0.323384 -0.733576 -1.090980 16 1 0 -0.031693 -1.418767 -1.862818 17 6 0 0.264910 0.674802 -1.119104 18 1 0 -0.096050 1.285148 -1.951030 19 8 0 1.984539 -2.159520 0.119417 20 8 0 1.761643 2.279395 0.084385 21 8 0 2.081119 0.075705 0.264625 22 6 0 1.479181 -1.104682 -0.232193 23 6 0 1.365243 1.175826 -0.253527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187142 0.8822051 0.6763480 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 470.5650310317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.023314 -0.001080 -0.024468 Ang= 3.88 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) = -0.497441218823E-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 -0.001340479 0.001709526 -0.001589292 2 1 -0.000026542 -0.000107054 0.000018059 3 6 0.001401283 -0.001166360 0.001154444 4 1 0.000038990 -0.000041475 0.000072254 5 6 0.000648171 -0.001960326 0.003629307 6 1 0.000411653 -0.000478944 -0.000380717 7 6 0.000532491 -0.000249626 0.007865795 8 1 -0.000379623 0.000362943 0.001523864 9 6 -0.001090933 -0.000394643 -0.001236005 10 1 -0.000464563 0.000339327 -0.000408560 11 1 -0.000331685 0.000291199 0.000517531 12 6 -0.001197434 0.003142508 -0.008099185 13 1 -0.000279029 -0.000646309 -0.001567082 14 1 0.000575529 -0.000082884 -0.000135891 15 6 0.002019763 0.001544500 0.001245534 16 1 -0.000255759 0.000591783 -0.000480876 17 6 -0.001002556 -0.001874917 -0.002836267 18 1 -0.000470501 -0.000072439 -0.000265872 19 8 0.001007380 0.002596610 -0.000876783 20 8 0.000298370 0.000306709 -0.000117403 21 8 -0.003309530 -0.002032913 -0.001892130 22 6 0.002212944 0.000785457 0.002083059 23 6 0.001002061 -0.002562672 0.001776215 ------------------------------------------------------------------- Cartesian Forces: Max 0.008099185 RMS 0.001896823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007544501 RMS 0.000894009 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 28 30 34 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 --- -0.09884 0.00140 0.00372 0.00426 0.00836 Eigenvalues --- 0.00967 0.01185 0.01381 0.01678 0.01748 Eigenvalues --- 0.02145 0.02371 0.02537 0.02870 0.03025 Eigenvalues --- 0.03437 0.03554 0.03754 0.04040 0.04321 Eigenvalues --- 0.04412 0.04707 0.05000 0.05114 0.05558 Eigenvalues --- 0.06547 0.06776 0.07809 0.08536 0.08888 Eigenvalues --- 0.09928 0.10131 0.10783 0.11090 0.11584 Eigenvalues --- 0.13280 0.14202 0.15329 0.15551 0.22967 Eigenvalues --- 0.26277 0.28408 0.29329 0.32746 0.33063 Eigenvalues --- 0.34101 0.35230 0.36302 0.38647 0.39810 Eigenvalues --- 0.40064 0.40156 0.40199 0.40797 0.41274 Eigenvalues --- 0.42433 0.42805 0.44807 0.45681 0.56093 Eigenvalues --- 0.61881 0.96349 0.995731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53167 0.50150 0.16794 -0.16658 -0.15044 D9 D72 R19 D74 D35 1 -0.14534 -0.14027 -0.13975 -0.13516 -0.12805 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00489 -0.00061 0.00191 -0.09884 2 R2 -0.04785 0.16794 -0.00097 0.00140 3 R3 0.07360 -0.15044 -0.00076 0.00372 4 R4 -0.00478 0.00051 -0.00007 0.00426 5 R5 0.05117 -0.16658 -0.00007 0.00836 6 R6 -0.00530 -0.00384 -0.00007 0.00967 7 R7 0.00542 -0.03078 -0.00034 0.01185 8 R8 -0.22615 0.53167 0.00008 0.01381 9 R9 -0.00525 0.00112 0.00022 0.01678 10 R10 0.02347 -0.05488 0.00057 0.01748 11 R11 -0.23759 0.50150 -0.00007 0.02145 12 R12 -0.00917 0.00521 0.00017 0.02371 13 R13 -0.00895 0.00076 -0.00024 0.02537 14 R14 0.01045 0.01962 -0.00013 0.02870 15 R15 0.00739 0.00243 -0.00058 0.03025 16 R16 -0.00931 0.00319 0.00032 0.03437 17 R17 0.08815 0.03782 -0.00009 0.03554 18 R18 -0.00352 -0.01742 -0.00008 0.03754 19 R19 0.04953 -0.13975 -0.00045 0.04040 20 R20 0.00794 0.02334 0.00075 0.04321 21 R21 -0.00379 -0.02053 -0.00042 0.04412 22 R22 0.00558 0.02726 -0.00014 0.04707 23 R23 0.00608 -0.00471 0.00071 0.05000 24 R24 0.00625 -0.00334 -0.00008 0.05114 25 R25 0.00335 -0.01196 -0.00105 0.05558 26 R26 0.01008 -0.01430 0.00000 0.06547 27 A1 0.00741 -0.04306 -0.00029 0.06776 28 A2 0.00578 0.02626 0.00002 0.07809 29 A3 -0.01040 0.02141 -0.00130 0.08536 30 A4 0.01619 -0.04054 -0.00009 0.08888 31 A5 -0.02944 0.01173 0.00031 0.09928 32 A6 0.01555 0.02974 -0.00180 0.10131 33 A7 -0.01346 0.01499 -0.00107 0.10783 34 A8 -0.04719 0.02451 0.00019 0.11090 35 A9 0.06233 -0.01892 -0.00023 0.11584 36 A10 0.00121 0.01308 0.00097 0.13280 37 A11 0.02525 -0.02836 0.00084 0.14202 38 A12 0.06944 -0.09362 -0.00101 0.15329 39 A13 -0.01343 0.01126 0.00125 0.15551 40 A14 -0.02914 0.03595 0.00081 0.22967 41 A15 0.05777 -0.00705 -0.00726 0.26277 42 A16 -0.01474 -0.00530 0.00454 0.28408 43 A17 0.01169 -0.00101 -0.00090 0.29329 44 A18 0.07261 -0.09652 -0.00103 0.32746 45 A19 -0.01259 -0.00849 0.00231 0.33063 46 A20 0.01932 0.00648 -0.00345 0.34101 47 A21 -0.01530 0.01053 0.00043 0.35230 48 A22 0.00485 -0.00098 -0.00063 0.36302 49 A23 0.00576 -0.02362 0.00094 0.38647 50 A24 -0.00100 0.01430 0.00080 0.39810 51 A25 -0.02598 0.03323 0.00014 0.40064 52 A26 -0.01001 0.01815 -0.00040 0.40156 53 A27 0.02918 -0.03882 -0.00058 0.40199 54 A28 0.01669 0.00696 0.00095 0.40797 55 A29 -0.00393 -0.02753 -0.00028 0.41274 56 A30 -0.00434 0.00371 -0.00121 0.42433 57 A31 -0.05463 0.07181 -0.00060 0.42805 58 A32 0.14063 -0.10097 -0.00082 0.44807 59 A33 0.00667 -0.01518 0.00074 0.45681 60 A34 -0.00300 -0.00730 0.00016 0.56093 61 A35 -0.05808 0.03236 -0.00287 0.61881 62 A36 -0.00326 0.01348 -0.00298 0.96349 63 A37 -0.01298 0.01700 -0.00190 0.99573 64 A38 -0.00667 -0.00301 0.000001000.00000 65 A39 0.17273 -0.08095 0.000001000.00000 66 A40 -0.01317 -0.01265 0.000001000.00000 67 A41 0.01369 0.01702 0.000001000.00000 68 A42 0.11711 -0.09489 0.000001000.00000 69 A43 -0.01676 0.00048 0.000001000.00000 70 A44 -0.04591 0.03569 0.000001000.00000 71 A45 -0.00565 0.01003 0.000001000.00000 72 A46 -0.03697 0.00724 0.000001000.00000 73 A47 -0.00360 -0.01985 0.000001000.00000 74 A48 -0.02040 0.00917 0.000001000.00000 75 A49 0.01363 -0.00507 0.000001000.00000 76 A50 0.00671 -0.00420 0.000001000.00000 77 A51 -0.01822 0.00647 0.000001000.00000 78 A52 0.00776 -0.00192 0.000001000.00000 79 A53 0.01045 -0.00452 0.000001000.00000 80 D1 -0.07762 0.00292 0.000001000.00000 81 D2 -0.09397 -0.00625 0.000001000.00000 82 D3 -0.05882 0.03589 0.000001000.00000 83 D4 -0.07517 0.02672 0.000001000.00000 84 D5 0.03537 0.04079 0.000001000.00000 85 D6 0.21278 -0.11923 0.000001000.00000 86 D7 0.10033 -0.00148 0.000001000.00000 87 D8 0.01631 0.01468 0.000001000.00000 88 D9 0.19371 -0.14534 0.000001000.00000 89 D10 0.08127 -0.02759 0.000001000.00000 90 D11 0.06329 -0.00249 0.000001000.00000 91 D12 -0.09559 0.10997 0.000001000.00000 92 D13 0.01687 0.00106 0.000001000.00000 93 D14 0.04682 -0.00446 0.000001000.00000 94 D15 -0.11206 0.10800 0.000001000.00000 95 D16 0.00040 -0.00091 0.000001000.00000 96 D17 -0.13863 0.08217 0.000001000.00000 97 D18 -0.12975 0.07970 0.000001000.00000 98 D19 -0.12743 0.11119 0.000001000.00000 99 D20 0.03292 -0.07061 0.000001000.00000 100 D21 0.04180 -0.07308 0.000001000.00000 101 D22 0.04412 -0.04158 0.000001000.00000 102 D23 -0.03260 0.00720 0.000001000.00000 103 D24 -0.02371 0.00473 0.000001000.00000 104 D25 -0.02139 0.03622 0.000001000.00000 105 D26 0.01684 -0.00739 0.000001000.00000 106 D27 0.00955 -0.01463 0.000001000.00000 107 D28 -0.00374 -0.00304 0.000001000.00000 108 D29 0.01809 0.00069 0.000001000.00000 109 D30 0.01079 -0.00656 0.000001000.00000 110 D31 -0.00249 0.00503 0.000001000.00000 111 D32 0.04245 -0.01542 0.000001000.00000 112 D33 0.03515 -0.02266 0.000001000.00000 113 D34 0.02187 -0.01108 0.000001000.00000 114 D35 0.14777 -0.12805 0.000001000.00000 115 D36 0.14251 -0.07977 0.000001000.00000 116 D37 0.14865 -0.08792 0.000001000.00000 117 D38 -0.00443 -0.01660 0.000001000.00000 118 D39 -0.00969 0.03169 0.000001000.00000 119 D40 -0.00355 0.02354 0.000001000.00000 120 D41 0.04452 -0.07228 0.000001000.00000 121 D42 0.03927 -0.02399 0.000001000.00000 122 D43 0.04541 -0.03214 0.000001000.00000 123 D44 0.01567 0.00632 0.000001000.00000 124 D45 0.03367 0.01176 0.000001000.00000 125 D46 0.02983 0.00171 0.000001000.00000 126 D47 0.01767 -0.00377 0.000001000.00000 127 D48 0.03568 0.00167 0.000001000.00000 128 D49 0.03184 -0.00838 0.000001000.00000 129 D50 0.01352 0.02379 0.000001000.00000 130 D51 0.03152 0.02923 0.000001000.00000 131 D52 0.02768 0.01918 0.000001000.00000 132 D53 -0.02733 0.02113 0.000001000.00000 133 D54 -0.00764 -0.03304 0.000001000.00000 134 D55 -0.00966 -0.02525 0.000001000.00000 135 D56 -0.00533 0.04165 0.000001000.00000 136 D57 0.01436 -0.01251 0.000001000.00000 137 D58 0.01234 -0.00473 0.000001000.00000 138 D59 -0.01395 0.04837 0.000001000.00000 139 D60 0.00574 -0.00580 0.000001000.00000 140 D61 0.00372 0.00199 0.000001000.00000 141 D62 0.04447 -0.08833 0.000001000.00000 142 D63 0.01572 -0.02669 0.000001000.00000 143 D64 0.01745 -0.05368 0.000001000.00000 144 D65 0.04226 -0.00381 0.000001000.00000 145 D66 0.17140 -0.06035 0.000001000.00000 146 D67 0.05893 -0.00540 0.000001000.00000 147 D68 -0.03293 0.00832 0.000001000.00000 148 D69 -0.23455 0.10080 0.000001000.00000 149 D70 -0.05327 -0.00289 0.000001000.00000 150 D71 0.13306 -0.12395 0.000001000.00000 151 D72 0.12770 -0.14027 0.000001000.00000 152 D73 -0.06856 -0.03147 0.000001000.00000 153 D74 0.11272 -0.13516 0.000001000.00000 154 D75 -0.02729 0.01592 0.000001000.00000 155 D76 -0.03264 -0.00039 0.000001000.00000 156 D77 -0.22890 0.10841 0.000001000.00000 157 D78 -0.04762 0.00471 0.000001000.00000 158 D79 -0.02030 -0.01758 0.000001000.00000 159 D80 -0.00932 0.00101 0.000001000.00000 160 D81 -0.18313 0.10278 0.000001000.00000 161 D82 -0.17214 0.12137 0.000001000.00000 162 D83 -0.01768 -0.03221 0.000001000.00000 163 D84 -0.00669 -0.01362 0.000001000.00000 164 D85 0.07168 0.01667 0.000001000.00000 165 D86 0.07279 0.00087 0.000001000.00000 166 D87 0.10221 0.03646 0.000001000.00000 167 D88 0.10331 0.02066 0.000001000.00000 168 D89 0.08632 0.02186 0.000001000.00000 169 D90 0.08743 0.00606 0.000001000.00000 170 D91 0.25863 -0.08447 0.000001000.00000 171 D92 0.25973 -0.10027 0.000001000.00000 172 D93 0.06123 0.01786 0.000001000.00000 173 D94 0.07008 0.03254 0.000001000.00000 174 D95 -0.09131 -0.01430 0.000001000.00000 175 D96 -0.09038 -0.02676 0.000001000.00000 RFO step: Lambda0=3.697558677D-05 Lambda=-1.06907162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03396033 RMS(Int)= 0.00068071 Iteration 2 RMS(Cart)= 0.00081902 RMS(Int)= 0.00020488 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00020488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 0.00005 0.00000 -0.00056 -0.00056 2.07776 R2 2.64281 -0.00045 0.00000 -0.00393 -0.00370 2.63911 R3 2.62629 0.00133 0.00000 0.01048 0.01056 2.63686 R4 2.07710 -0.00009 0.00000 0.00049 0.00049 2.07759 R5 2.63394 -0.00054 0.00000 0.00221 0.00235 2.63629 R6 2.08300 0.00035 0.00000 0.00003 0.00003 2.08303 R7 2.81933 -0.00179 0.00000 -0.00370 -0.00360 2.81572 R8 4.13738 0.00088 0.00000 -0.02651 -0.02650 4.11089 R9 2.08243 -0.00026 0.00000 0.00039 0.00039 2.08282 R10 2.83836 -0.00754 0.00000 -0.02528 -0.02542 2.81295 R11 4.08026 0.00197 0.00000 0.01220 0.01205 4.09231 R12 2.12761 0.00001 0.00000 0.00020 0.00020 2.12782 R13 2.12503 -0.00025 0.00000 -0.00073 -0.00073 2.12430 R14 2.87290 0.00088 0.00000 0.00411 0.00414 2.87704 R15 2.12345 -0.00010 0.00000 -0.00022 0.00009 2.12353 R16 2.12920 -0.00047 0.00000 -0.00064 -0.00064 2.12856 R17 5.60191 -0.00131 0.00000 -0.08888 -0.08898 5.51293 R18 2.06257 0.00015 0.00000 0.00184 0.00184 2.06442 R19 2.66427 -0.00179 0.00000 0.00061 0.00047 2.66474 R20 2.80998 0.00031 0.00000 0.00102 0.00106 2.81104 R21 2.06570 0.00020 0.00000 -0.00057 -0.00057 2.06514 R22 2.80990 0.00109 0.00000 0.00360 0.00363 2.81353 R23 2.30802 -0.00271 0.00000 -0.00175 -0.00175 2.30627 R24 2.30607 0.00039 0.00000 0.00055 0.00055 2.30662 R25 2.67413 -0.00448 0.00000 -0.01066 -0.01075 2.66337 R26 2.66661 -0.00162 0.00000 -0.00345 -0.00355 2.66306 A1 2.09742 0.00063 0.00000 0.00428 0.00441 2.10183 A2 2.10730 0.00039 0.00000 -0.00042 -0.00029 2.10700 A3 2.06553 -0.00102 0.00000 -0.00315 -0.00343 2.06210 A4 2.10365 -0.00050 0.00000 -0.00218 -0.00207 2.10159 A5 2.05341 0.00106 0.00000 0.00733 0.00711 2.06052 A6 2.11310 -0.00052 0.00000 -0.00489 -0.00478 2.10832 A7 2.09932 0.00036 0.00000 0.00354 0.00363 2.10295 A8 2.10844 -0.00113 0.00000 -0.01588 -0.01614 2.09230 A9 1.60738 -0.00032 0.00000 0.00408 0.00423 1.61161 A10 2.01292 0.00078 0.00000 0.00865 0.00883 2.02175 A11 1.71214 0.00001 0.00000 -0.00794 -0.00796 1.70418 A12 1.72665 0.00024 0.00000 0.01313 0.01297 1.73962 A13 2.10070 0.00045 0.00000 0.00144 0.00162 2.10232 A14 2.07829 -0.00019 0.00000 0.00456 0.00439 2.08268 A15 1.63841 -0.00099 0.00000 -0.01194 -0.01191 1.62650 A16 2.03132 -0.00041 0.00000 -0.00710 -0.00711 2.02421 A17 1.68255 0.00037 0.00000 0.01776 0.01796 1.70051 A18 1.75051 0.00107 0.00000 -0.00264 -0.00283 1.74769 A19 1.87941 -0.00018 0.00000 -0.00418 -0.00372 1.87569 A20 1.92228 0.00031 0.00000 0.00151 0.00161 1.92389 A21 1.97953 0.00000 0.00000 0.00301 0.00209 1.98162 A22 1.84735 0.00005 0.00000 0.00559 0.00545 1.85281 A23 1.90749 0.00031 0.00000 -0.00135 -0.00123 1.90626 A24 1.92253 -0.00048 0.00000 -0.00439 -0.00396 1.91857 A25 1.97202 0.00110 0.00000 0.00912 0.00832 1.98034 A26 1.93333 -0.00010 0.00000 -0.00665 -0.00649 1.92684 A27 1.86295 -0.00051 0.00000 0.00647 0.00657 1.86952 A28 1.92776 -0.00073 0.00000 -0.00646 -0.00597 1.92179 A29 1.90513 -0.00003 0.00000 -0.00165 -0.00147 1.90366 A30 1.85777 0.00022 0.00000 -0.00089 -0.00106 1.85671 A31 1.27015 0.00007 0.00000 0.03325 0.03306 1.30321 A32 1.57596 -0.00022 0.00000 -0.00482 -0.00443 1.57153 A33 1.85462 0.00038 0.00000 0.01633 0.01578 1.87041 A34 1.71492 0.00017 0.00000 0.01044 0.01048 1.72541 A35 2.21368 -0.00019 0.00000 -0.01459 -0.01452 2.19916 A36 2.09972 0.00037 0.00000 0.00435 0.00412 2.10384 A37 1.86823 -0.00030 0.00000 0.00076 0.00071 1.86894 A38 1.88951 -0.00008 0.00000 -0.00993 -0.01016 1.87935 A39 1.54822 0.00056 0.00000 0.00890 0.00909 1.55731 A40 1.75495 -0.00024 0.00000 -0.00674 -0.00691 1.74805 A41 1.79347 0.00015 0.00000 -0.03724 -0.03773 1.75574 A42 2.16393 -0.00077 0.00000 0.03236 0.03253 2.19645 A43 0.99611 0.00086 0.00000 -0.00333 -0.00281 0.99329 A44 2.19770 0.00041 0.00000 0.00231 0.00241 2.20011 A45 1.86951 -0.00078 0.00000 -0.00408 -0.00414 1.86536 A46 2.09352 0.00025 0.00000 0.00560 0.00558 2.09910 A47 1.88136 0.00040 0.00000 0.00260 0.00249 1.88385 A48 2.35100 0.00076 0.00000 0.00334 0.00330 2.35431 A49 1.90204 0.00076 0.00000 0.00048 0.00054 1.90258 A50 2.03012 -0.00151 0.00000 -0.00379 -0.00382 2.02630 A51 2.35503 -0.00011 0.00000 -0.00297 -0.00299 2.35204 A52 1.90337 -0.00007 0.00000 0.00043 0.00047 1.90383 A53 2.02479 0.00018 0.00000 0.00252 0.00250 2.02728 D1 -0.01604 0.00000 0.00000 0.00454 0.00456 -0.01147 D2 -2.98676 -0.00015 0.00000 0.00327 0.00324 -2.98352 D3 2.95470 0.00004 0.00000 0.00915 0.00912 2.96382 D4 -0.01602 -0.00010 0.00000 0.00787 0.00779 -0.00823 D5 0.01899 0.00004 0.00000 0.01081 0.01086 0.02984 D6 -2.73285 -0.00018 0.00000 0.01991 0.01971 -2.71314 D7 1.77546 -0.00009 0.00000 0.00451 0.00464 1.78010 D8 -2.95075 -0.00003 0.00000 0.00571 0.00581 -2.94494 D9 0.58060 -0.00025 0.00000 0.01480 0.01467 0.59527 D10 -1.19427 -0.00016 0.00000 -0.00059 -0.00041 -1.19468 D11 2.93781 0.00028 0.00000 0.01418 0.01431 2.95212 D12 -0.61891 -0.00024 0.00000 0.00954 0.00968 -0.60923 D13 1.19699 0.00037 0.00000 0.00037 0.00023 1.19722 D14 -0.03194 0.00013 0.00000 0.01261 0.01270 -0.01924 D15 2.69453 -0.00039 0.00000 0.00797 0.00806 2.70259 D16 -1.77276 0.00022 0.00000 -0.00120 -0.00138 -1.77414 D17 1.63540 -0.00015 0.00000 -0.06392 -0.06375 1.57166 D18 -2.64117 -0.00002 0.00000 -0.05881 -0.05850 -2.69967 D19 -0.47752 -0.00041 0.00000 -0.06121 -0.06093 -0.53845 D20 -1.13468 -0.00029 0.00000 -0.05450 -0.05451 -1.18919 D21 0.87193 -0.00017 0.00000 -0.04939 -0.04926 0.82268 D22 3.03558 -0.00056 0.00000 -0.05179 -0.05169 2.98390 D23 -2.93976 -0.00065 0.00000 -0.05471 -0.05479 -2.99455 D24 -0.93315 -0.00053 0.00000 -0.04960 -0.04954 -0.98269 D25 1.23050 -0.00091 0.00000 -0.05199 -0.05196 1.17853 D26 -1.14186 -0.00013 0.00000 -0.02210 -0.02221 -1.16407 D27 1.10536 -0.00032 0.00000 -0.03560 -0.03567 1.06969 D28 3.03460 -0.00048 0.00000 -0.02665 -0.02659 3.00801 D29 0.96982 0.00018 0.00000 -0.01875 -0.01876 0.95106 D30 -3.06615 -0.00001 0.00000 -0.03224 -0.03222 -3.09836 D31 -1.13691 -0.00018 0.00000 -0.02329 -0.02314 -1.16005 D32 3.01841 0.00106 0.00000 -0.00856 -0.00847 3.00994 D33 -1.01755 0.00086 0.00000 -0.02205 -0.02193 -1.03948 D34 0.91168 0.00070 0.00000 -0.01310 -0.01285 0.89883 D35 0.66973 -0.00001 0.00000 -0.05541 -0.05539 0.61434 D36 2.84323 -0.00022 0.00000 -0.06224 -0.06208 2.78115 D37 -1.42444 -0.00029 0.00000 -0.06306 -0.06300 -1.48745 D38 -2.87082 -0.00032 0.00000 -0.05800 -0.05793 -2.92876 D39 -0.69733 -0.00052 0.00000 -0.06484 -0.06462 -0.76195 D40 1.31818 -0.00059 0.00000 -0.06566 -0.06554 1.25264 D41 -1.08164 0.00057 0.00000 -0.04105 -0.04088 -1.12252 D42 1.09186 0.00037 0.00000 -0.04788 -0.04757 1.04429 D43 3.10737 0.00030 0.00000 -0.04870 -0.04849 3.05888 D44 -0.96673 -0.00079 0.00000 -0.03576 -0.03558 -1.00231 D45 1.26071 -0.00015 0.00000 -0.03196 -0.03171 1.22900 D46 -2.92374 0.00021 0.00000 -0.02501 -0.02478 -2.94852 D47 -3.08132 -0.00113 0.00000 -0.03778 -0.03771 -3.11903 D48 -0.85388 -0.00049 0.00000 -0.03398 -0.03384 -0.88772 D49 1.24485 -0.00013 0.00000 -0.02703 -0.02691 1.21794 D50 1.13620 -0.00104 0.00000 -0.03453 -0.03448 1.10172 D51 -2.91955 -0.00040 0.00000 -0.03073 -0.03061 -2.95015 D52 -0.82081 -0.00004 0.00000 -0.02378 -0.02368 -0.84449 D53 -0.12515 0.00020 0.00000 0.07495 0.07525 -0.04990 D54 -2.30168 0.00007 0.00000 0.08190 0.08224 -2.21944 D55 1.94468 0.00024 0.00000 0.08768 0.08779 2.03247 D56 -2.22220 0.00021 0.00000 0.07925 0.07947 -2.14273 D57 1.88446 0.00008 0.00000 0.08619 0.08646 1.97092 D58 -0.15237 0.00024 0.00000 0.09197 0.09201 -0.06036 D59 2.03837 0.00025 0.00000 0.07576 0.07584 2.11421 D60 -0.13816 0.00011 0.00000 0.08271 0.08283 -0.05533 D61 -2.17500 0.00028 0.00000 0.08849 0.08839 -2.08661 D62 -0.72866 -0.00062 0.00000 0.01413 0.01438 -0.71429 D63 1.46979 0.00021 0.00000 0.01631 0.01603 1.48582 D64 -2.74740 -0.00009 0.00000 0.01035 0.01050 -2.73691 D65 -1.16694 -0.00049 0.00000 -0.04363 -0.04334 -1.21029 D66 1.47557 -0.00067 0.00000 -0.05140 -0.05190 1.42367 D67 -2.95223 0.00047 0.00000 -0.06130 -0.06158 -3.01381 D68 -0.08153 0.00086 0.00000 0.04196 0.04209 -0.03944 D69 -1.86357 -0.00002 0.00000 0.03706 0.03710 -1.82647 D70 1.79749 0.00021 0.00000 0.02823 0.02819 1.82568 D71 1.71643 0.00079 0.00000 0.04228 0.04229 1.75872 D72 2.56384 -0.00073 0.00000 0.04069 0.04032 2.60416 D73 -0.06561 -0.00009 0.00000 0.03738 0.03730 -0.02831 D74 -2.68773 0.00014 0.00000 0.02855 0.02839 -2.65935 D75 -1.90078 0.00064 0.00000 0.02369 0.02384 -1.87693 D76 -1.05337 -0.00089 0.00000 0.02210 0.02188 -1.03149 D77 2.60037 -0.00024 0.00000 0.01879 0.01885 2.61922 D78 -0.02175 -0.00001 0.00000 0.00996 0.00994 -0.01181 D79 1.23637 0.00001 0.00000 -0.01805 -0.01769 1.21868 D80 -1.89758 -0.00028 0.00000 -0.02301 -0.02262 -1.92020 D81 -0.42543 0.00010 0.00000 -0.01952 -0.01965 -0.44507 D82 2.72381 -0.00020 0.00000 -0.02447 -0.02458 2.69923 D83 -3.12863 0.00041 0.00000 0.00372 0.00361 -3.12502 D84 0.02061 0.00011 0.00000 -0.00124 -0.00133 0.01928 D85 -1.15592 -0.00062 0.00000 -0.03674 -0.03678 -1.19270 D86 1.98845 -0.00050 0.00000 -0.03057 -0.03069 1.95777 D87 -1.48154 0.00073 0.00000 -0.06541 -0.06577 -1.54731 D88 1.66284 0.00085 0.00000 -0.05923 -0.05968 1.60316 D89 -3.12829 -0.00018 0.00000 -0.02169 -0.02149 3.13341 D90 0.01609 -0.00005 0.00000 -0.01551 -0.01540 0.00069 D91 0.49579 -0.00005 0.00000 -0.02896 -0.02889 0.46690 D92 -2.64302 0.00008 0.00000 -0.02278 -0.02280 -2.66582 D93 -0.01047 -0.00013 0.00000 -0.00844 -0.00832 -0.01879 D94 3.13718 -0.00037 0.00000 -0.01240 -0.01224 3.12494 D95 -0.00311 0.00011 0.00000 0.01463 0.01452 0.01141 D96 3.14068 0.00022 0.00000 0.01950 0.01934 -3.12316 Item Value Threshold Converged? Maximum Force 0.007545 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.152402 0.001800 NO RMS Displacement 0.033863 0.001200 NO Predicted change in Energy=-6.145691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259498 -0.764690 0.238173 2 1 0 -2.005036 -1.204829 -0.439589 3 6 0 -0.786741 0.531775 0.023566 4 1 0 -1.147390 1.121250 -0.831513 5 6 0 -0.619761 -1.547957 1.199564 6 1 0 -0.833040 -2.626836 1.274259 7 6 0 0.292138 0.972197 0.790538 8 1 0 0.810786 1.911313 0.537813 9 6 0 -0.060957 -0.910129 2.424743 10 1 0 -0.870986 -0.913161 3.206858 11 1 0 0.777106 -1.533780 2.839927 12 6 0 0.416145 0.518514 2.202830 13 1 0 1.475919 0.631664 2.558970 14 1 0 -0.206288 1.216170 2.830997 15 6 0 1.192045 -1.693299 0.004347 16 1 0 0.653188 -2.280897 -0.742508 17 6 0 1.682886 -0.382707 -0.168472 18 1 0 1.613367 0.215118 -1.080630 19 8 0 2.116893 -3.473832 1.500721 20 8 0 3.646308 0.659590 0.982417 21 8 0 3.054302 -1.447585 1.431438 22 6 0 2.071149 -2.361231 1.001251 23 6 0 2.856522 -0.237892 0.736129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099505 0.000000 3 C 1.396559 2.171301 0.000000 4 H 2.171076 2.509941 1.099413 0.000000 5 C 1.395364 2.173372 2.395023 3.395339 0.000000 6 H 2.173229 2.516536 3.397528 4.310596 1.102292 7 C 2.393629 3.395536 1.395062 2.173824 2.711095 8 H 3.396594 4.312135 2.172479 2.516685 3.801437 9 C 2.497747 3.474290 2.893354 3.988740 1.490017 10 H 2.997678 3.829845 3.496896 4.530305 2.120214 11 H 3.392399 4.313206 3.826750 4.922635 2.154584 12 C 2.883447 3.976734 2.489237 3.466291 2.519910 13 H 3.849468 4.947839 3.399688 4.314721 3.315208 14 H 3.428673 4.448985 2.947371 3.782679 3.236191 15 C 2.631929 3.264507 2.977736 3.754105 2.175387 16 H 2.630396 2.883719 3.251366 3.850274 2.435004 17 C 2.994811 3.788160 2.640495 3.272916 2.920875 18 H 3.309474 3.939546 2.660834 2.916319 3.646173 19 O 4.509267 5.089546 5.163135 6.099971 3.359906 20 O 5.162306 6.118484 4.537362 5.146165 4.808302 21 O 4.527592 5.399683 4.544620 5.419785 3.682741 22 C 3.771530 4.475329 4.182449 5.083866 2.818110 23 C 4.179366 5.094313 3.791240 4.509555 3.743740 6 7 8 9 10 6 H 0.000000 7 C 3.801716 0.000000 8 H 4.882551 1.102181 0.000000 9 C 2.206085 2.517628 3.504422 0.000000 10 H 2.583227 3.278114 4.234360 1.125993 0.000000 11 H 2.497731 3.273394 4.143612 1.124129 1.798892 12 C 3.509406 1.488548 2.206335 1.522463 2.171283 13 H 4.195187 2.155145 2.482937 2.181084 2.883436 14 H 4.193441 2.114574 2.603144 2.169634 2.262111 15 C 2.566152 2.921095 3.663764 2.835787 3.888546 16 H 2.529010 3.614306 4.386191 3.524271 4.448741 17 C 3.667079 2.165559 2.553806 3.169215 4.265735 18 H 4.427992 2.412485 2.478017 4.044401 5.082084 19 O 3.077465 4.858113 5.624312 3.488469 4.288981 20 O 5.563302 3.374166 3.131240 4.276463 5.275190 21 O 4.065312 3.727686 4.136921 3.313660 4.341153 22 C 2.929060 3.784312 4.478606 2.945828 3.951932 23 C 4.428262 2.836079 2.973793 3.437296 4.522699 11 12 13 14 15 11 H 0.000000 12 C 2.179012 0.000000 13 H 2.292689 1.123725 0.000000 14 H 2.920508 1.126384 1.801517 0.000000 15 C 2.870215 3.213637 3.465853 4.290722 0.000000 16 H 3.661608 4.070369 4.478800 5.073275 1.092442 17 C 3.346023 2.835473 2.917315 3.888728 1.410121 18 H 4.373642 3.508062 3.665937 4.428778 2.235340 19 O 2.711513 4.395944 4.287871 5.400270 2.502954 20 O 4.061223 3.455903 2.682702 4.309237 3.537813 21 O 2.678972 3.379417 2.843571 4.436868 2.359018 22 C 2.395819 3.532104 3.426107 4.618711 1.487540 23 C 3.229437 2.945981 2.446415 3.985420 2.328991 16 17 18 19 20 16 H 0.000000 17 C 2.234484 0.000000 18 H 2.695619 1.092822 0.000000 19 O 2.932167 3.539720 4.530482 0.000000 20 O 4.536584 2.503189 2.930285 4.437671 0.000000 21 O 3.344517 2.361029 3.339365 2.233654 2.234341 22 C 2.248947 2.330999 3.343855 1.220428 3.406881 23 C 3.348868 1.488857 2.247503 3.406311 1.220612 21 22 23 21 O 0.000000 22 C 1.409396 0.000000 23 C 1.409229 2.279400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285807 -0.773546 -0.633958 2 1 0 -2.883087 -1.376191 -1.333234 3 6 0 -2.324785 0.621315 -0.690724 4 1 0 -2.944841 1.130619 -1.442289 5 6 0 -1.327865 -1.372555 0.184928 6 1 0 -1.136898 -2.456340 0.121777 7 6 0 -1.409505 1.335391 0.082940 8 1 0 -1.282293 2.420590 -0.061848 9 6 0 -0.926432 -0.715691 1.460676 10 1 0 -1.610545 -1.099629 2.268414 11 1 0 0.111440 -1.034318 1.752164 12 6 0 -1.008921 0.803830 1.414386 13 1 0 -0.031383 1.253873 1.737867 14 1 0 -1.780646 1.153310 2.156711 15 6 0 0.305006 -0.716091 -1.093780 16 1 0 -0.053641 -1.372393 -1.890065 17 6 0 0.281519 0.693763 -1.108024 18 1 0 -0.075546 1.322882 -1.927154 19 8 0 1.929291 -2.193502 0.107775 20 8 0 1.840226 2.243240 0.090103 21 8 0 2.076552 0.029071 0.274184 22 6 0 1.447929 -1.125410 -0.234152 23 6 0 1.402009 1.153514 -0.242098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201084 0.8810960 0.6755910 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 470.5739826755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.012054 0.001249 0.013402 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503378235255E-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 0.000263832 -0.000486605 0.000945626 2 1 0.000134582 -0.000044647 -0.000072191 3 6 0.000286847 -0.000290860 -0.000274513 4 1 -0.000069618 0.000035464 0.000051124 5 6 -0.000047506 0.000772948 -0.000877483 6 1 0.000018537 0.000074263 -0.000063160 7 6 -0.000365030 0.000333593 -0.000796177 8 1 0.000036817 0.000035357 0.000057084 9 6 0.000077497 0.000009833 -0.000144484 10 1 -0.000142128 0.000159462 -0.000165577 11 1 -0.000104195 -0.000116233 0.000152591 12 6 -0.000094553 -0.000463359 0.000881694 13 1 0.000128802 -0.000235707 -0.000248483 14 1 0.000189454 0.000058690 0.000228243 15 6 -0.000430722 -0.000147477 0.000050609 16 1 0.000093848 -0.000040282 0.000044572 17 6 -0.000196037 0.000257791 0.000309290 18 1 -0.000090351 -0.000174469 -0.000034522 19 8 0.000074330 -0.000335957 -0.000027347 20 8 -0.000147823 -0.000157728 0.000219936 21 8 0.000453437 0.000237216 0.000311764 22 6 -0.000409323 0.000236838 0.000069822 23 6 0.000339304 0.000281867 -0.000618415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945626 RMS 0.000317512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967029 RMS 0.000131493 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 23 24 27 28 30 31 32 33 34 35 36 37 38 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 --- -0.09887 0.00073 0.00346 0.00635 0.00855 Eigenvalues --- 0.00994 0.01187 0.01376 0.01678 0.01751 Eigenvalues --- 0.02151 0.02377 0.02536 0.02868 0.03029 Eigenvalues --- 0.03442 0.03563 0.03766 0.04052 0.04327 Eigenvalues --- 0.04416 0.04708 0.05015 0.05110 0.05576 Eigenvalues --- 0.06548 0.06776 0.07814 0.08587 0.08937 Eigenvalues --- 0.09940 0.10148 0.10793 0.11104 0.11609 Eigenvalues --- 0.13338 0.14243 0.15467 0.15591 0.22962 Eigenvalues --- 0.26467 0.28570 0.29323 0.32950 0.33155 Eigenvalues --- 0.34286 0.35316 0.36315 0.38667 0.39810 Eigenvalues --- 0.40067 0.40158 0.40208 0.40793 0.41275 Eigenvalues --- 0.42462 0.42834 0.44830 0.45745 0.56138 Eigenvalues --- 0.61909 0.96360 0.996571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53087 0.50339 0.16803 -0.16614 -0.15036 D9 R19 D72 D74 D35 1 -0.14522 -0.14052 -0.13876 -0.13217 -0.12778 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00457 -0.00058 -0.00011 -0.09887 2 R2 -0.04814 0.16803 -0.00055 0.00073 3 R3 0.07119 -0.15036 -0.00013 0.00346 4 R4 -0.00455 0.00051 0.00022 0.00635 5 R5 0.05047 -0.16614 -0.00011 0.00855 6 R6 -0.00500 -0.00378 0.00018 0.00994 7 R7 0.00447 -0.02901 -0.00010 0.01187 8 R8 -0.22082 0.53087 -0.00003 0.01376 9 R9 -0.00498 0.00108 -0.00006 0.01678 10 R10 0.02497 -0.05537 0.00006 0.01751 11 R11 -0.23442 0.50339 -0.00009 0.02151 12 R12 -0.00867 0.00511 0.00006 0.02377 13 R13 -0.00838 0.00077 0.00005 0.02536 14 R14 0.01014 0.01997 -0.00007 0.02868 15 R15 0.00665 0.00370 0.00002 0.03029 16 R16 -0.00873 0.00322 0.00010 0.03442 17 R17 0.10560 0.03829 0.00000 0.03563 18 R18 -0.00347 -0.01727 -0.00009 0.03766 19 R19 0.05013 -0.14052 0.00009 0.04052 20 R20 0.00759 0.02340 0.00000 0.04327 21 R21 -0.00353 -0.02053 -0.00001 0.04416 22 R22 0.00511 0.02700 0.00000 0.04708 23 R23 0.00588 -0.00474 -0.00008 0.05015 24 R24 0.00585 -0.00328 -0.00001 0.05110 25 R25 0.00337 -0.01196 0.00015 0.05576 26 R26 0.00941 -0.01399 -0.00002 0.06548 27 A1 0.00717 -0.04313 0.00004 0.06776 28 A2 0.00582 0.02623 -0.00013 0.07814 29 A3 -0.01047 0.02144 0.00016 0.08587 30 A4 0.01588 -0.04084 0.00011 0.08937 31 A5 -0.02932 0.01220 0.00000 0.09940 32 A6 0.01562 0.02946 0.00013 0.10148 33 A7 -0.01391 0.01504 0.00011 0.10793 34 A8 -0.04661 0.02540 0.00008 0.11104 35 A9 0.06282 -0.02013 -0.00001 0.11609 36 A10 0.00006 0.01339 -0.00003 0.13338 37 A11 0.02475 -0.02712 0.00000 0.14243 38 A12 0.06826 -0.09319 0.00020 0.15467 39 A13 -0.01401 0.01143 0.00031 0.15591 40 A14 -0.02852 0.03440 -0.00025 0.22962 41 A15 0.05827 -0.00674 0.00080 0.26467 42 A16 -0.01486 -0.00326 -0.00055 0.28570 43 A17 0.00843 -0.00165 0.00010 0.29323 44 A18 0.07433 -0.09688 0.00007 0.32950 45 A19 -0.01188 -0.00887 0.00005 0.33155 46 A20 0.01931 0.00649 0.00021 0.34286 47 A21 -0.01622 0.01235 -0.00022 0.35316 48 A22 0.00395 -0.00110 0.00044 0.36315 49 A23 0.00616 -0.02362 0.00024 0.38667 50 A24 -0.00033 0.01285 -0.00004 0.39810 51 A25 -0.02526 0.03106 -0.00005 0.40067 52 A26 -0.01093 0.02151 0.00012 0.40158 53 A27 0.02806 -0.03868 0.00015 0.40208 54 A28 0.01792 0.00588 -0.00004 0.40793 55 A29 -0.00403 -0.02675 0.00006 0.41275 56 A30 -0.00429 0.00319 0.00007 0.42462 57 A31 -0.05953 0.07296 0.00019 0.42834 58 A32 0.14205 -0.09967 0.00021 0.44830 59 A33 0.00557 -0.01442 -0.00058 0.45745 60 A34 -0.00489 -0.00872 -0.00052 0.56138 61 A35 -0.05751 0.03266 -0.00009 0.61909 62 A36 -0.00585 0.01454 0.00038 0.96360 63 A37 -0.01335 0.01775 0.00013 0.99657 64 A38 -0.00573 -0.00394 0.000001000.00000 65 A39 0.17128 -0.08226 0.000001000.00000 66 A40 -0.01412 -0.01234 0.000001000.00000 67 A41 0.01802 0.01555 0.000001000.00000 68 A42 0.11425 -0.09691 0.000001000.00000 69 A43 -0.01870 0.00240 0.000001000.00000 70 A44 -0.04506 0.03646 0.000001000.00000 71 A45 -0.00506 0.00971 0.000001000.00000 72 A46 -0.03668 0.00721 0.000001000.00000 73 A47 -0.00321 -0.01982 0.000001000.00000 74 A48 -0.02007 0.00938 0.000001000.00000 75 A49 0.01400 -0.00550 0.000001000.00000 76 A50 0.00604 -0.00392 0.000001000.00000 77 A51 -0.01745 0.00622 0.000001000.00000 78 A52 0.00830 -0.00177 0.000001000.00000 79 A53 0.00914 -0.00435 0.000001000.00000 80 D1 -0.07771 0.00280 0.000001000.00000 81 D2 -0.09352 -0.00559 0.000001000.00000 82 D3 -0.06021 0.03609 0.000001000.00000 83 D4 -0.07601 0.02770 0.000001000.00000 84 D5 0.03345 0.03933 0.000001000.00000 85 D6 0.20761 -0.11872 0.000001000.00000 86 D7 0.09840 -0.00236 0.000001000.00000 87 D8 0.01576 0.01283 0.000001000.00000 88 D9 0.18992 -0.14522 0.000001000.00000 89 D10 0.08071 -0.02887 0.000001000.00000 90 D11 0.06064 -0.00410 0.000001000.00000 91 D12 -0.09777 0.11009 0.000001000.00000 92 D13 0.01764 0.00004 0.000001000.00000 93 D14 0.04477 -0.00538 0.000001000.00000 94 D15 -0.11365 0.10881 0.000001000.00000 95 D16 0.00177 -0.00124 0.000001000.00000 96 D17 -0.13011 0.08450 0.000001000.00000 97 D18 -0.12195 0.08166 0.000001000.00000 98 D19 -0.11942 0.11265 0.000001000.00000 99 D20 0.03870 -0.06666 0.000001000.00000 100 D21 0.04686 -0.06950 0.000001000.00000 101 D22 0.04939 -0.03851 0.000001000.00000 102 D23 -0.02650 0.01078 0.000001000.00000 103 D24 -0.01834 0.00794 0.000001000.00000 104 D25 -0.01582 0.03893 0.000001000.00000 105 D26 0.01815 -0.00927 0.000001000.00000 106 D27 0.01347 -0.01679 0.000001000.00000 107 D28 -0.00133 -0.00507 0.000001000.00000 108 D29 0.01859 -0.00112 0.000001000.00000 109 D30 0.01392 -0.00864 0.000001000.00000 110 D31 -0.00088 0.00308 0.000001000.00000 111 D32 0.04174 -0.01691 0.000001000.00000 112 D33 0.03706 -0.02443 0.000001000.00000 113 D34 0.02226 -0.01270 0.000001000.00000 114 D35 0.15474 -0.12778 0.000001000.00000 115 D36 0.15112 -0.08021 0.000001000.00000 116 D37 0.15604 -0.08688 0.000001000.00000 117 D38 0.00361 -0.01561 0.000001000.00000 118 D39 -0.00001 0.03196 0.000001000.00000 119 D40 0.00491 0.02528 0.000001000.00000 120 D41 0.04929 -0.07120 0.000001000.00000 121 D42 0.04567 -0.02363 0.000001000.00000 122 D43 0.05059 -0.03030 0.000001000.00000 123 D44 0.01911 0.00434 0.000001000.00000 124 D45 0.03671 0.01027 0.000001000.00000 125 D46 0.03231 0.00004 0.000001000.00000 126 D47 0.02129 -0.00581 0.000001000.00000 127 D48 0.03889 0.00012 0.000001000.00000 128 D49 0.03450 -0.01011 0.000001000.00000 129 D50 0.01640 0.02166 0.000001000.00000 130 D51 0.03400 0.02759 0.000001000.00000 131 D52 0.02961 0.01736 0.000001000.00000 132 D53 -0.03706 0.02092 0.000001000.00000 133 D54 -0.01788 -0.03493 0.000001000.00000 134 D55 -0.02054 -0.02660 0.000001000.00000 135 D56 -0.01571 0.04074 0.000001000.00000 136 D57 0.00347 -0.01512 0.000001000.00000 137 D58 0.00081 -0.00678 0.000001000.00000 138 D59 -0.02382 0.04836 0.000001000.00000 139 D60 -0.00464 -0.00750 0.000001000.00000 140 D61 -0.00730 0.00084 0.000001000.00000 141 D62 0.04063 -0.08639 0.000001000.00000 142 D63 0.01318 -0.02651 0.000001000.00000 143 D64 0.01540 -0.05338 0.000001000.00000 144 D65 0.04609 -0.00363 0.000001000.00000 145 D66 0.17725 -0.06235 0.000001000.00000 146 D67 0.06411 -0.00559 0.000001000.00000 147 D68 -0.03575 0.00754 0.000001000.00000 148 D69 -0.23681 0.10235 0.000001000.00000 149 D70 -0.05619 -0.00389 0.000001000.00000 150 D71 0.12953 -0.12075 0.000001000.00000 151 D72 0.12446 -0.13876 0.000001000.00000 152 D73 -0.07154 -0.02594 0.000001000.00000 153 D74 0.10908 -0.13217 0.000001000.00000 154 D75 -0.02712 0.01596 0.000001000.00000 155 D76 -0.03218 -0.00205 0.000001000.00000 156 D77 -0.22818 0.11077 0.000001000.00000 157 D78 -0.04756 0.00453 0.000001000.00000 158 D79 -0.01691 -0.02164 0.000001000.00000 159 D80 -0.00613 -0.00046 0.000001000.00000 160 D81 -0.18035 0.09821 0.000001000.00000 161 D82 -0.16957 0.11939 0.000001000.00000 162 D83 -0.01659 -0.03560 0.000001000.00000 163 D84 -0.00581 -0.01442 0.000001000.00000 164 D85 0.07256 0.01561 0.000001000.00000 165 D86 0.07291 0.00078 0.000001000.00000 166 D87 0.10612 0.03530 0.000001000.00000 167 D88 0.10647 0.02046 0.000001000.00000 168 D89 0.08606 0.02178 0.000001000.00000 169 D90 0.08641 0.00694 0.000001000.00000 170 D91 0.25780 -0.08727 0.000001000.00000 171 D92 0.25816 -0.10211 0.000001000.00000 172 D93 0.05997 0.01926 0.000001000.00000 173 D94 0.06853 0.03595 0.000001000.00000 174 D95 -0.09003 -0.01606 0.000001000.00000 175 D96 -0.08960 -0.02786 0.000001000.00000 RFO step: Lambda0=1.179116991D-07 Lambda=-3.12276501D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05108700 RMS(Int)= 0.00116551 Iteration 2 RMS(Cart)= 0.00140331 RMS(Int)= 0.00043781 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00043781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 -0.00003 0.00000 0.00028 0.00028 2.07804 R2 2.63911 -0.00003 0.00000 0.00088 0.00120 2.64031 R3 2.63686 -0.00097 0.00000 -0.01043 -0.01021 2.62664 R4 2.07759 0.00000 0.00000 0.00019 0.00019 2.07778 R5 2.63629 -0.00011 0.00000 -0.00377 -0.00369 2.63260 R6 2.08303 -0.00008 0.00000 0.00006 0.00006 2.08309 R7 2.81572 -0.00011 0.00000 -0.00223 -0.00175 2.81397 R8 4.11089 -0.00027 0.00000 -0.01714 -0.01715 4.09373 R9 2.08282 0.00003 0.00000 -0.00003 -0.00003 2.08279 R10 2.81295 0.00068 0.00000 0.01097 0.01107 2.82402 R11 4.09231 -0.00024 0.00000 0.02019 0.01974 4.11206 R12 2.12782 -0.00001 0.00000 0.00058 0.00058 2.12840 R13 2.12430 0.00004 0.00000 -0.00005 -0.00005 2.12424 R14 2.87704 -0.00025 0.00000 -0.00466 -0.00452 2.87252 R15 2.12353 0.00000 0.00000 -0.00029 0.00073 2.12427 R16 2.12856 0.00006 0.00000 -0.00063 -0.00063 2.12793 R17 5.51293 0.00003 0.00000 -0.07256 -0.07307 5.43986 R18 2.06442 -0.00006 0.00000 0.00023 0.00023 2.06464 R19 2.66474 0.00003 0.00000 0.00095 0.00053 2.66527 R20 2.81104 0.00007 0.00000 0.00384 0.00380 2.81484 R21 2.06514 -0.00006 0.00000 -0.00099 -0.00099 2.06415 R22 2.81353 0.00010 0.00000 -0.00287 -0.00281 2.81073 R23 2.30627 0.00030 0.00000 0.00102 0.00102 2.30729 R24 2.30662 -0.00017 0.00000 -0.00052 -0.00052 2.30610 R25 2.66337 0.00045 0.00000 0.00384 0.00378 2.66716 R26 2.66306 0.00010 0.00000 0.00289 0.00290 2.66596 A1 2.10183 -0.00008 0.00000 -0.00324 -0.00319 2.09865 A2 2.10700 -0.00011 0.00000 0.00106 0.00112 2.10812 A3 2.06210 0.00018 0.00000 0.00036 0.00016 2.06226 A4 2.10159 0.00005 0.00000 -0.00009 0.00004 2.10162 A5 2.06052 -0.00010 0.00000 0.00115 0.00082 2.06134 A6 2.10832 0.00006 0.00000 -0.00008 0.00009 2.10841 A7 2.10295 -0.00008 0.00000 -0.00291 -0.00290 2.10005 A8 2.09230 0.00017 0.00000 -0.00023 -0.00037 2.09192 A9 1.61161 0.00002 0.00000 0.01460 0.01455 1.62616 A10 2.02175 -0.00010 0.00000 -0.00248 -0.00242 2.01933 A11 1.70418 -0.00002 0.00000 0.00108 0.00154 1.70572 A12 1.73962 0.00002 0.00000 -0.00138 -0.00194 1.73768 A13 2.10232 0.00007 0.00000 0.00534 0.00534 2.10766 A14 2.08268 -0.00004 0.00000 0.01134 0.01121 2.09389 A15 1.62650 -0.00006 0.00000 -0.01968 -0.01984 1.60665 A16 2.02421 0.00002 0.00000 -0.00524 -0.00549 2.01872 A17 1.70051 0.00000 0.00000 0.00103 0.00158 1.70209 A18 1.74769 -0.00006 0.00000 -0.00889 -0.00933 1.73836 A19 1.87569 0.00001 0.00000 -0.00244 -0.00224 1.87345 A20 1.92389 -0.00011 0.00000 -0.00284 -0.00255 1.92134 A21 1.98162 0.00008 0.00000 0.00023 -0.00057 1.98104 A22 1.85281 0.00003 0.00000 0.00301 0.00289 1.85570 A23 1.90626 -0.00010 0.00000 -0.00321 -0.00277 1.90349 A24 1.91857 0.00009 0.00000 0.00522 0.00527 1.92384 A25 1.98034 -0.00021 0.00000 0.00119 0.00014 1.98048 A26 1.92684 -0.00006 0.00000 -0.00786 -0.00768 1.91916 A27 1.86952 0.00014 0.00000 0.00578 0.00601 1.87553 A28 1.92179 0.00017 0.00000 0.00039 0.00086 1.92265 A29 1.90366 0.00000 0.00000 0.00264 0.00307 1.90673 A30 1.85671 -0.00003 0.00000 -0.00206 -0.00230 1.85441 A31 1.30321 0.00004 0.00000 0.03455 0.03412 1.33733 A32 1.57153 -0.00002 0.00000 -0.01302 -0.01186 1.55968 A33 1.87041 -0.00003 0.00000 0.00524 0.00367 1.87408 A34 1.72541 0.00009 0.00000 0.03470 0.03482 1.76022 A35 2.19916 0.00000 0.00000 0.00029 0.00019 2.19935 A36 2.10384 0.00002 0.00000 -0.00700 -0.00723 2.09660 A37 1.86894 -0.00003 0.00000 -0.00491 -0.00478 1.86416 A38 1.87935 -0.00002 0.00000 -0.00395 -0.00482 1.87453 A39 1.55731 -0.00001 0.00000 0.01340 0.01410 1.57141 A40 1.74805 0.00005 0.00000 -0.02094 -0.02105 1.72699 A41 1.75574 -0.00008 0.00000 -0.05740 -0.05825 1.69749 A42 2.19645 0.00015 0.00000 0.05923 0.05911 2.25556 A43 0.99329 -0.00001 0.00000 -0.00587 -0.00359 0.98970 A44 2.20011 -0.00007 0.00000 -0.00620 -0.00593 2.19418 A45 1.86536 0.00008 0.00000 0.00568 0.00557 1.87094 A46 2.09910 -0.00002 0.00000 0.00510 0.00502 2.10413 A47 1.88385 -0.00014 0.00000 -0.00158 -0.00163 1.88222 A48 2.35431 -0.00007 0.00000 -0.00257 -0.00258 2.35173 A49 1.90258 0.00004 0.00000 0.00228 0.00215 1.90472 A50 2.02630 0.00004 0.00000 0.00033 0.00034 2.02664 A51 2.35204 0.00017 0.00000 0.00605 0.00595 2.35798 A52 1.90383 0.00005 0.00000 -0.00115 -0.00117 1.90267 A53 2.02728 -0.00022 0.00000 -0.00474 -0.00485 2.02243 D1 -0.01147 0.00009 0.00000 0.03077 0.03071 0.01923 D2 -2.98352 0.00004 0.00000 0.02427 0.02436 -2.95916 D3 2.96382 0.00005 0.00000 0.01862 0.01846 2.98228 D4 -0.00823 0.00000 0.00000 0.01212 0.01212 0.00389 D5 0.02984 -0.00005 0.00000 -0.02673 -0.02682 0.00302 D6 -2.71314 -0.00001 0.00000 -0.00998 -0.01027 -2.72340 D7 1.78010 -0.00008 0.00000 -0.01706 -0.01666 1.76344 D8 -2.94494 -0.00001 0.00000 -0.01412 -0.01407 -2.95901 D9 0.59527 0.00003 0.00000 0.00263 0.00248 0.59774 D10 -1.19468 -0.00004 0.00000 -0.00445 -0.00391 -1.19860 D11 2.95212 0.00000 0.00000 -0.00891 -0.00912 2.94300 D12 -0.60923 0.00014 0.00000 0.02077 0.02097 -0.58827 D13 1.19722 0.00002 0.00000 0.00098 0.00030 1.19752 D14 -0.01924 -0.00006 0.00000 -0.01543 -0.01548 -0.03472 D15 2.70259 0.00008 0.00000 0.01424 0.01460 2.71719 D16 -1.77414 -0.00003 0.00000 -0.00555 -0.00606 -1.78021 D17 1.57166 -0.00010 0.00000 -0.05454 -0.05448 1.51717 D18 -2.69967 -0.00011 0.00000 -0.05381 -0.05363 -2.75329 D19 -0.53845 -0.00003 0.00000 -0.04895 -0.04909 -0.58753 D20 -1.18919 -0.00006 0.00000 -0.03841 -0.03854 -1.22772 D21 0.82268 -0.00008 0.00000 -0.03768 -0.03768 0.78500 D22 2.98390 0.00001 0.00000 -0.03282 -0.03314 2.95076 D23 -2.99455 -0.00002 0.00000 -0.03819 -0.03856 -3.03311 D24 -0.98269 -0.00004 0.00000 -0.03745 -0.03770 -1.02039 D25 1.17853 0.00005 0.00000 -0.03260 -0.03316 1.14537 D26 -1.16407 0.00004 0.00000 -0.06313 -0.06335 -1.22742 D27 1.06969 0.00002 0.00000 -0.06666 -0.06690 1.00279 D28 3.00801 0.00001 0.00000 -0.05692 -0.05700 2.95101 D29 0.95106 -0.00004 0.00000 -0.06330 -0.06337 0.88769 D30 -3.09836 -0.00006 0.00000 -0.06684 -0.06692 3.11790 D31 -1.16005 -0.00006 0.00000 -0.05709 -0.05702 -1.21707 D32 3.00994 -0.00014 0.00000 -0.06594 -0.06596 2.94399 D33 -1.03948 -0.00016 0.00000 -0.06947 -0.06951 -1.10899 D34 0.89883 -0.00017 0.00000 -0.05973 -0.05961 0.83922 D35 0.61434 -0.00021 0.00000 -0.06704 -0.06717 0.54717 D36 2.78115 -0.00018 0.00000 -0.07175 -0.07186 2.70928 D37 -1.48745 -0.00017 0.00000 -0.07503 -0.07525 -1.56269 D38 -2.92876 -0.00006 0.00000 -0.03639 -0.03626 -2.96502 D39 -0.76195 -0.00003 0.00000 -0.04110 -0.04096 -0.80291 D40 1.25264 -0.00003 0.00000 -0.04438 -0.04434 1.20830 D41 -1.12252 -0.00009 0.00000 -0.04161 -0.04108 -1.16360 D42 1.04429 -0.00006 0.00000 -0.04632 -0.04578 0.99851 D43 3.05888 -0.00006 0.00000 -0.04961 -0.04916 3.00972 D44 -1.00231 0.00008 0.00000 -0.06842 -0.06840 -1.07070 D45 1.22900 -0.00001 0.00000 -0.07073 -0.07035 1.15865 D46 -2.94852 -0.00002 0.00000 -0.06473 -0.06448 -3.01300 D47 -3.11903 0.00002 0.00000 -0.07034 -0.07044 3.09371 D48 -0.88772 -0.00007 0.00000 -0.07265 -0.07239 -0.96011 D49 1.21794 -0.00008 0.00000 -0.06666 -0.06653 1.15142 D50 1.10172 0.00002 0.00000 -0.06298 -0.06289 1.03883 D51 -2.95015 -0.00007 0.00000 -0.06529 -0.06484 -3.01500 D52 -0.84449 -0.00008 0.00000 -0.05930 -0.05898 -0.90347 D53 -0.04990 0.00007 0.00000 0.07530 0.07532 0.02542 D54 -2.21944 0.00016 0.00000 0.08447 0.08466 -2.13478 D55 2.03247 0.00010 0.00000 0.08520 0.08517 2.11763 D56 -2.14273 0.00007 0.00000 0.08051 0.08048 -2.06225 D57 1.97092 0.00017 0.00000 0.08968 0.08982 2.06073 D58 -0.06036 0.00011 0.00000 0.09041 0.09033 0.02996 D59 2.11421 0.00004 0.00000 0.07576 0.07561 2.18982 D60 -0.05533 0.00014 0.00000 0.08494 0.08495 0.02962 D61 -2.08661 0.00008 0.00000 0.08567 0.08545 -2.00115 D62 -0.71429 0.00009 0.00000 0.01449 0.01451 -0.69977 D63 1.48582 -0.00009 0.00000 0.01062 0.00979 1.49561 D64 -2.73691 -0.00002 0.00000 0.01279 0.01258 -2.72433 D65 -1.21029 0.00004 0.00000 -0.06351 -0.06236 -1.27264 D66 1.42367 0.00000 0.00000 -0.08134 -0.08278 1.34089 D67 -3.01381 -0.00010 0.00000 -0.10596 -0.10606 -3.11987 D68 -0.03944 0.00002 0.00000 0.07912 0.07916 0.03972 D69 -1.82647 0.00009 0.00000 0.06755 0.06726 -1.75922 D70 1.82568 0.00011 0.00000 0.05628 0.05579 1.88147 D71 1.75872 -0.00004 0.00000 0.06626 0.06651 1.82523 D72 2.60416 0.00008 0.00000 0.06321 0.06228 2.66645 D73 -0.02831 0.00003 0.00000 0.05469 0.05461 0.02630 D74 -2.65935 0.00005 0.00000 0.04341 0.04315 -2.61620 D75 -1.87693 -0.00005 0.00000 0.04007 0.04049 -1.83644 D76 -1.03149 0.00007 0.00000 0.03702 0.03626 -0.99522 D77 2.61922 0.00002 0.00000 0.02851 0.02859 2.64781 D78 -0.01181 0.00004 0.00000 0.01723 0.01713 0.00531 D79 1.21868 0.00009 0.00000 -0.01621 -0.01518 1.20350 D80 -1.92020 -0.00002 0.00000 -0.03556 -0.03426 -1.95446 D81 -0.44507 0.00006 0.00000 -0.02044 -0.02055 -0.46562 D82 2.69923 -0.00005 0.00000 -0.03979 -0.03963 2.65960 D83 -3.12502 0.00008 0.00000 0.00159 0.00116 -3.12386 D84 0.01928 -0.00003 0.00000 -0.01776 -0.01792 0.00136 D85 -1.19270 0.00011 0.00000 0.00296 0.00245 -1.19025 D86 1.95777 0.00000 0.00000 -0.02226 -0.02295 1.93482 D87 -1.54731 -0.00006 0.00000 -0.06185 -0.06234 -1.60964 D88 1.60316 -0.00018 0.00000 -0.08707 -0.08774 1.51542 D89 3.13341 0.00008 0.00000 0.01386 0.01437 -3.13540 D90 0.00069 -0.00003 0.00000 -0.01136 -0.01103 -0.01034 D91 0.46690 0.00012 0.00000 0.00736 0.00749 0.47439 D92 -2.66582 0.00001 0.00000 -0.01786 -0.01791 -2.68373 D93 -0.01879 0.00002 0.00000 0.01053 0.01096 -0.00783 D94 3.12494 -0.00007 0.00000 -0.00473 -0.00412 3.12081 D95 0.01141 0.00001 0.00000 0.00022 -0.00027 0.01114 D96 -3.12316 -0.00009 0.00000 -0.01979 -0.02025 3.13977 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.208780 0.001800 NO RMS Displacement 0.051021 0.001200 NO Predicted change in Energy=-1.985794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257225 -0.749074 0.218726 2 1 0 -1.982524 -1.177171 -0.488318 3 6 0 -0.775424 0.549192 0.032924 4 1 0 -1.130394 1.159318 -0.810091 5 6 0 -0.641586 -1.546415 1.176445 6 1 0 -0.872379 -2.622629 1.236552 7 6 0 0.298103 0.969065 0.815230 8 1 0 0.832354 1.904864 0.583663 9 6 0 -0.107511 -0.929968 2.422295 10 1 0 -0.951877 -0.891996 3.166712 11 1 0 0.681464 -1.591813 2.872943 12 6 0 0.438010 0.474106 2.218329 13 1 0 1.515211 0.521183 2.536219 14 1 0 -0.119126 1.189444 2.886076 15 6 0 1.194519 -1.705291 0.037860 16 1 0 0.675639 -2.336115 -0.687755 17 6 0 1.664391 -0.394900 -0.188695 18 1 0 1.550538 0.172043 -1.115373 19 8 0 2.170115 -3.411345 1.589510 20 8 0 3.638257 0.716155 0.880152 21 8 0 3.088539 -1.380091 1.414758 22 6 0 2.099675 -2.318575 1.049461 23 6 0 2.860288 -0.201219 0.674206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099653 0.000000 3 C 1.397194 2.170049 0.000000 4 H 2.171753 2.507757 1.099515 0.000000 5 C 1.389960 2.169307 2.391050 3.392087 0.000000 6 H 2.166630 2.509372 3.393902 4.307951 1.102323 7 C 2.393087 3.392171 1.393110 2.172204 2.709452 8 H 3.397485 4.309480 2.173962 2.520073 3.799370 9 C 2.492044 3.471088 2.888446 3.982428 1.489089 10 H 2.967202 3.808255 3.453808 4.478250 2.117949 11 H 3.393169 4.308925 3.843453 4.941285 2.151889 12 C 2.892820 3.988940 2.500811 3.478612 2.516655 13 H 3.830239 4.926092 3.393270 4.313263 3.282639 14 H 3.488249 4.523235 2.996853 3.832131 3.268138 15 C 2.637823 3.263338 2.993892 3.785528 2.166310 16 H 2.660145 2.906675 3.309072 3.936340 2.415357 17 C 2.971073 3.741886 2.625476 3.257691 2.916697 18 H 3.242192 3.833550 2.621245 2.873205 3.607067 19 O 4.551197 5.152991 5.175424 6.127186 3.399154 20 O 5.152681 6.086918 4.497361 5.078715 4.850161 21 O 4.551301 5.420199 4.534513 5.403513 3.741429 22 C 3.797662 4.509093 4.186124 5.097747 2.850766 23 C 4.178698 5.075113 3.767328 4.469870 3.784827 6 7 8 9 10 6 H 0.000000 7 C 3.801027 0.000000 8 H 4.881656 1.102164 0.000000 9 C 2.203659 2.520616 3.507161 0.000000 10 H 2.593633 3.248918 4.204527 1.126301 0.000000 11 H 2.480884 3.307453 4.182142 1.124101 1.801068 12 C 3.502966 1.494404 2.207874 1.520072 2.167361 13 H 4.156113 2.154937 2.488642 2.179918 2.912237 14 H 4.221400 2.123923 2.591958 2.169593 2.259341 15 C 2.559382 2.925755 3.669098 2.825232 3.880487 16 H 2.486243 3.650440 4.430233 3.501855 4.426196 17 C 3.664602 2.176008 2.564709 3.200500 4.283774 18 H 4.383180 2.435378 2.530846 4.059390 5.072525 19 O 3.162818 4.826172 5.573456 3.469631 4.310629 20 O 5.623196 3.350345 3.061703 4.372494 5.374369 21 O 4.155061 3.696553 4.070874 3.381194 4.430863 22 C 2.993419 3.756209 4.434017 2.946960 3.978675 23 C 4.484669 2.820327 2.925115 3.520613 4.606774 11 12 13 14 15 11 H 0.000000 12 C 2.180782 0.000000 13 H 2.296360 1.124114 0.000000 14 H 2.894219 1.126053 1.800009 0.000000 15 C 2.883366 3.174354 3.361819 4.268195 0.000000 16 H 3.637663 4.049584 4.388968 5.082665 1.092562 17 C 3.431089 2.837771 2.878648 3.891696 1.410401 18 H 4.446700 3.527397 3.668415 4.453591 2.231832 19 O 2.678429 4.300271 4.097552 5.299903 2.504003 20 O 4.247417 3.477195 2.699610 4.285518 3.541851 21 O 2.822258 3.333028 2.710697 4.365364 2.364089 22 C 2.421693 3.453470 3.258262 4.538991 1.489551 23 C 3.393445 2.950900 2.407943 3.962729 2.332799 16 17 18 19 20 16 H 0.000000 17 C 2.234952 0.000000 18 H 2.690569 1.092299 0.000000 19 O 2.928398 3.537897 4.532211 0.000000 20 O 4.533408 2.504600 2.938834 4.437892 0.000000 21 O 3.340154 2.360055 3.343072 2.236076 2.232093 22 C 2.246354 2.328740 3.345330 1.220967 3.406682 23 C 3.344459 1.487373 2.248857 3.408670 1.220338 21 22 23 21 O 0.000000 22 C 1.411399 0.000000 23 C 1.410764 2.280909 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317917 -0.651347 -0.684854 2 1 0 -2.924640 -1.173059 -1.439135 3 6 0 -2.293213 0.745048 -0.644607 4 1 0 -2.893259 1.333053 -1.353922 5 6 0 -1.402476 -1.346395 0.096725 6 1 0 -1.271609 -2.433179 -0.033242 7 6 0 -1.348890 1.361442 0.173360 8 1 0 -1.162712 2.445398 0.101641 9 6 0 -0.991617 -0.800165 1.419681 10 1 0 -1.738902 -1.163934 2.179807 11 1 0 0.002008 -1.229559 1.722887 12 6 0 -0.942068 0.718574 1.459618 13 1 0 0.086173 1.065055 1.753391 14 1 0 -1.640934 1.091866 2.259765 15 6 0 0.286817 -0.704547 -1.097937 16 1 0 -0.061847 -1.343879 -1.912419 17 6 0 0.293000 0.705838 -1.095258 18 1 0 -0.072603 1.346643 -1.900752 19 8 0 1.881665 -2.223126 0.093871 20 8 0 1.890286 2.214739 0.106789 21 8 0 2.085339 -0.003060 0.266669 22 6 0 1.421249 -1.141901 -0.237385 23 6 0 1.431781 1.138979 -0.242119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202407 0.8795792 0.6746660 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 470.4696385930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.018260 -0.000273 0.013855 Ang= -2.63 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) = -0.502851264745E-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 -0.001428632 0.001799959 -0.003374683 2 1 -0.000448686 0.000143050 0.000208563 3 6 -0.000311285 0.001158903 0.000574371 4 1 0.000197734 -0.000106955 -0.000157208 5 6 0.000573635 -0.003264198 0.003136101 6 1 0.000233581 -0.000341120 -0.000020853 7 6 0.000669546 -0.000971878 0.003048338 8 1 -0.000334188 0.000056177 -0.000069689 9 6 -0.000166909 -0.000483706 0.000721976 10 1 -0.000031549 -0.000217985 0.000056647 11 1 0.000116987 0.000295820 0.000138916 12 6 0.000183913 0.002076080 -0.003365275 13 1 -0.000098669 -0.000066999 0.000203834 14 1 -0.000054730 -0.000002447 -0.000377614 15 6 0.001983938 0.000867400 0.000178962 16 1 -0.000379695 0.000107112 -0.000008782 17 6 0.000638941 -0.001025751 -0.000822078 18 1 0.000039528 0.000447850 0.000067317 19 8 -0.000152687 0.001399489 -0.000189206 20 8 0.000451399 0.000421562 -0.000877388 21 8 -0.002105181 -0.000937833 -0.001078834 22 6 0.001320468 -0.000360753 -0.000001283 23 6 -0.000897456 -0.000993779 0.002007868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374683 RMS 0.001154464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825054 RMS 0.000487080 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 23 24 26 27 31 32 34 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09880 0.00152 0.00347 0.00660 0.00882 Eigenvalues --- 0.01049 0.01189 0.01371 0.01663 0.01767 Eigenvalues --- 0.02149 0.02375 0.02536 0.02881 0.03023 Eigenvalues --- 0.03439 0.03564 0.03760 0.04055 0.04315 Eigenvalues --- 0.04416 0.04713 0.05026 0.05103 0.05575 Eigenvalues --- 0.06557 0.06779 0.07837 0.08645 0.08993 Eigenvalues --- 0.09955 0.10158 0.10778 0.11112 0.11632 Eigenvalues --- 0.13392 0.14287 0.15521 0.15731 0.22993 Eigenvalues --- 0.26662 0.28859 0.29345 0.33076 0.33312 Eigenvalues --- 0.34434 0.35479 0.36388 0.38714 0.39815 Eigenvalues --- 0.40078 0.40162 0.40238 0.40793 0.41277 Eigenvalues --- 0.42497 0.42863 0.44848 0.45934 0.56350 Eigenvalues --- 0.61970 0.96421 0.997521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.52835 0.50635 0.16809 -0.16495 -0.15402 D9 R19 D72 D74 D35 1 -0.14540 -0.14090 -0.13859 -0.13178 -0.13059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00404 -0.00050 0.00037 -0.09880 2 R2 -0.04910 0.16809 0.00031 0.00152 3 R3 0.07036 -0.15402 -0.00024 0.00347 4 R4 -0.00402 0.00050 0.00038 0.00660 5 R5 0.04882 -0.16495 0.00003 0.00882 6 R6 -0.00440 -0.00367 0.00039 0.01049 7 R7 0.00287 -0.02695 0.00017 0.01189 8 R8 -0.21237 0.52835 0.00000 0.01371 9 R9 -0.00438 0.00105 0.00005 0.01663 10 R10 0.02176 -0.05328 -0.00018 0.01767 11 R11 -0.22825 0.50635 0.00032 0.02149 12 R12 -0.00766 0.00519 -0.00018 0.02375 13 R13 -0.00736 0.00077 -0.00025 0.02536 14 R14 0.01036 0.01907 0.00028 0.02881 15 R15 0.00548 0.00553 -0.00016 0.03023 16 R16 -0.00763 0.00318 -0.00031 0.03439 17 R17 0.13028 0.03592 0.00002 0.03564 18 R18 -0.00307 -0.01724 0.00028 0.03760 19 R19 0.05088 -0.14090 -0.00029 0.04055 20 R20 0.00689 0.02342 0.00011 0.04315 21 R21 -0.00304 -0.02054 0.00013 0.04416 22 R22 0.00476 0.02719 -0.00006 0.04713 23 R23 0.00509 -0.00462 0.00028 0.05026 24 R24 0.00518 -0.00358 -0.00008 0.05103 25 R25 0.00163 -0.01160 -0.00048 0.05575 26 R26 0.00738 -0.01310 0.00004 0.06557 27 A1 0.00690 -0.04234 -0.00011 0.06779 28 A2 0.00517 0.02738 0.00046 0.07837 29 A3 -0.00949 0.01930 -0.00040 0.08645 30 A4 0.01541 -0.04154 -0.00067 0.08993 31 A5 -0.02875 0.01366 0.00005 0.09955 32 A6 0.01520 0.02890 -0.00053 0.10158 33 A7 -0.01482 0.01641 -0.00045 0.10778 34 A8 -0.04655 0.02739 -0.00019 0.11112 35 A9 0.06164 -0.02161 -0.00025 0.11632 36 A10 -0.00018 0.01161 -0.00007 0.13392 37 A11 0.02305 -0.02600 0.00009 0.14287 38 A12 0.06783 -0.09120 -0.00001 0.15521 39 A13 -0.01270 0.01152 -0.00137 0.15731 40 A14 -0.02671 0.03289 0.00085 0.22993 41 A15 0.05775 -0.00802 -0.00263 0.26662 42 A16 -0.01344 -0.00423 0.00250 0.28859 43 A17 0.00488 -0.00164 -0.00072 0.29345 44 A18 0.07760 -0.09762 -0.00047 0.33076 45 A19 -0.01110 -0.00965 0.00007 0.33312 46 A20 0.01888 0.00509 -0.00068 0.34434 47 A21 -0.01589 0.01461 0.00080 0.35479 48 A22 0.00309 -0.00056 -0.00143 0.36388 49 A23 0.00578 -0.02498 -0.00108 0.38714 50 A24 0.00003 0.01338 0.00023 0.39815 51 A25 -0.02301 0.02657 0.00001 0.40078 52 A26 -0.01147 0.02381 -0.00039 0.40162 53 A27 0.02639 -0.03733 -0.00072 0.40238 54 A28 0.01818 0.00743 0.00010 0.40793 55 A29 -0.00452 -0.02552 -0.00019 0.41277 56 A30 -0.00427 0.00182 -0.00033 0.42497 57 A31 -0.06499 0.07413 -0.00035 0.42863 58 A32 0.14307 -0.09653 -0.00066 0.44848 59 A33 0.00578 -0.01584 0.00255 0.45934 60 A34 -0.00952 -0.00873 0.00250 0.56350 61 A35 -0.05675 0.03208 -0.00004 0.61970 62 A36 -0.00859 0.01639 -0.00158 0.96421 63 A37 -0.01368 0.01857 -0.00097 0.99752 64 A38 -0.00478 -0.00340 0.000001000.00000 65 A39 0.16984 -0.08163 0.000001000.00000 66 A40 -0.01542 -0.01270 0.000001000.00000 67 A41 0.02457 0.01517 0.000001000.00000 68 A42 0.11050 -0.09733 0.000001000.00000 69 A43 -0.02221 0.00278 0.000001000.00000 70 A44 -0.04392 0.03573 0.000001000.00000 71 A45 -0.00518 0.00920 0.000001000.00000 72 A46 -0.03502 0.00693 0.000001000.00000 73 A47 -0.00267 -0.01998 0.000001000.00000 74 A48 -0.01831 0.00959 0.000001000.00000 75 A49 0.01412 -0.00617 0.000001000.00000 76 A50 0.00433 -0.00321 0.000001000.00000 77 A51 -0.01630 0.00693 0.000001000.00000 78 A52 0.00847 -0.00141 0.000001000.00000 79 A53 0.00786 -0.00579 0.000001000.00000 80 D1 -0.07886 0.00639 0.000001000.00000 81 D2 -0.09294 -0.00341 0.000001000.00000 82 D3 -0.06225 0.03648 0.000001000.00000 83 D4 -0.07633 0.02667 0.000001000.00000 84 D5 0.03410 0.03259 0.000001000.00000 85 D6 0.20351 -0.12258 0.000001000.00000 86 D7 0.09595 -0.00818 0.000001000.00000 87 D8 0.01722 0.00977 0.000001000.00000 88 D9 0.18663 -0.14540 0.000001000.00000 89 D10 0.07907 -0.03100 0.000001000.00000 90 D11 0.05823 -0.00519 0.000001000.00000 91 D12 -0.10162 0.11324 0.000001000.00000 92 D13 0.01904 -0.00001 0.000001000.00000 93 D14 0.04410 -0.00815 0.000001000.00000 94 D15 -0.11575 0.11027 0.000001000.00000 95 D16 0.00491 -0.00297 0.000001000.00000 96 D17 -0.12098 0.08490 0.000001000.00000 97 D18 -0.11365 0.08155 0.000001000.00000 98 D19 -0.11072 0.11384 0.000001000.00000 99 D20 0.04363 -0.06424 0.000001000.00000 100 D21 0.05095 -0.06759 0.000001000.00000 101 D22 0.05388 -0.03531 0.000001000.00000 102 D23 -0.01904 0.01101 0.000001000.00000 103 D24 -0.01172 0.00766 0.000001000.00000 104 D25 -0.00878 0.03995 0.000001000.00000 105 D26 0.02305 -0.01196 0.000001000.00000 106 D27 0.01892 -0.01856 0.000001000.00000 107 D28 0.00187 -0.00699 0.000001000.00000 108 D29 0.02317 -0.00320 0.000001000.00000 109 D30 0.01904 -0.00980 0.000001000.00000 110 D31 0.00199 0.00177 0.000001000.00000 111 D32 0.04546 -0.02001 0.000001000.00000 112 D33 0.04134 -0.02661 0.000001000.00000 113 D34 0.02429 -0.01504 0.000001000.00000 114 D35 0.16382 -0.13059 0.000001000.00000 115 D36 0.16210 -0.08322 0.000001000.00000 116 D37 0.16559 -0.08923 0.000001000.00000 117 D38 0.01215 -0.01509 0.000001000.00000 118 D39 0.01043 0.03228 0.000001000.00000 119 D40 0.01392 0.02627 0.000001000.00000 120 D41 0.05527 -0.07023 0.000001000.00000 121 D42 0.05355 -0.02286 0.000001000.00000 122 D43 0.05705 -0.02887 0.000001000.00000 123 D44 0.02430 0.00057 0.000001000.00000 124 D45 0.04327 0.00578 0.000001000.00000 125 D46 0.03746 -0.00340 0.000001000.00000 126 D47 0.02640 -0.00953 0.000001000.00000 127 D48 0.04538 -0.00431 0.000001000.00000 128 D49 0.03956 -0.01349 0.000001000.00000 129 D50 0.02065 0.01856 0.000001000.00000 130 D51 0.03962 0.02377 0.000001000.00000 131 D52 0.03381 0.01459 0.000001000.00000 132 D53 -0.04831 0.02161 0.000001000.00000 133 D54 -0.03037 -0.03481 0.000001000.00000 134 D55 -0.03296 -0.02638 0.000001000.00000 135 D56 -0.02803 0.04182 0.000001000.00000 136 D57 -0.01009 -0.01460 0.000001000.00000 137 D58 -0.01268 -0.00617 0.000001000.00000 138 D59 -0.03515 0.04944 0.000001000.00000 139 D60 -0.01721 -0.00698 0.000001000.00000 140 D61 -0.01980 0.00145 0.000001000.00000 141 D62 0.03589 -0.08477 0.000001000.00000 142 D63 0.01116 -0.02842 0.000001000.00000 143 D64 0.01294 -0.05380 0.000001000.00000 144 D65 0.05126 -0.00492 0.000001000.00000 145 D66 0.18695 -0.06294 0.000001000.00000 146 D67 0.07216 -0.00598 0.000001000.00000 147 D68 -0.03980 0.00559 0.000001000.00000 148 D69 -0.23951 0.09906 0.000001000.00000 149 D70 -0.06123 -0.00630 0.000001000.00000 150 D71 0.12740 -0.11989 0.000001000.00000 151 D72 0.12197 -0.13859 0.000001000.00000 152 D73 -0.07231 -0.02642 0.000001000.00000 153 D74 0.10597 -0.13178 0.000001000.00000 154 D75 -0.02568 0.01415 0.000001000.00000 155 D76 -0.03110 -0.00456 0.000001000.00000 156 D77 -0.22539 0.10761 0.000001000.00000 157 D78 -0.04710 0.00226 0.000001000.00000 158 D79 -0.01302 -0.01715 0.000001000.00000 159 D80 -0.00143 0.00011 0.000001000.00000 160 D81 -0.17438 0.09819 0.000001000.00000 161 D82 -0.16278 0.11545 0.000001000.00000 162 D83 -0.01504 -0.03190 0.000001000.00000 163 D84 -0.00345 -0.01465 0.000001000.00000 164 D85 0.06775 0.02642 0.000001000.00000 165 D86 0.07024 0.00470 0.000001000.00000 166 D87 0.10702 0.04608 0.000001000.00000 167 D88 0.10952 0.02436 0.000001000.00000 168 D89 0.08053 0.03245 0.000001000.00000 169 D90 0.08302 0.01073 0.000001000.00000 170 D91 0.25144 -0.07621 0.000001000.00000 171 D92 0.25393 -0.09793 0.000001000.00000 172 D93 0.05544 0.02142 0.000001000.00000 173 D94 0.06435 0.03521 0.000001000.00000 174 D95 -0.08476 -0.02011 0.000001000.00000 175 D96 -0.08307 -0.03702 0.000001000.00000 RFO step: Lambda0=1.397103502D-06 Lambda=-2.57107083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02027132 RMS(Int)= 0.00017707 Iteration 2 RMS(Cart)= 0.00021141 RMS(Int)= 0.00007610 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07804 0.00011 0.00000 -0.00032 -0.00032 2.07772 R2 2.64031 0.00042 0.00000 -0.00081 -0.00078 2.63953 R3 2.62664 0.00383 0.00000 0.00867 0.00869 2.63533 R4 2.07778 0.00000 0.00000 -0.00005 -0.00005 2.07773 R5 2.63260 0.00023 0.00000 0.00232 0.00233 2.63492 R6 2.08309 0.00028 0.00000 -0.00019 -0.00019 2.08290 R7 2.81397 0.00042 0.00000 0.00097 0.00105 2.81502 R8 4.09373 0.00066 0.00000 0.00751 0.00751 4.10124 R9 2.08279 -0.00010 0.00000 0.00014 0.00014 2.08293 R10 2.82402 -0.00236 0.00000 -0.00912 -0.00906 2.81495 R11 4.11206 0.00090 0.00000 -0.00932 -0.00941 4.10265 R12 2.12840 0.00005 0.00000 -0.00024 -0.00024 2.12816 R13 2.12424 -0.00004 0.00000 -0.00021 -0.00021 2.12403 R14 2.87252 0.00126 0.00000 0.00385 0.00388 2.87640 R15 2.12427 0.00010 0.00000 -0.00073 -0.00056 2.12371 R16 2.12793 -0.00020 0.00000 0.00018 0.00018 2.12811 R17 5.43986 -0.00043 0.00000 0.01659 0.01650 5.45636 R18 2.06464 0.00012 0.00000 0.00008 0.00008 2.06472 R19 2.66527 -0.00045 0.00000 -0.00026 -0.00032 2.66496 R20 2.81484 -0.00062 0.00000 -0.00245 -0.00246 2.81238 R21 2.06415 0.00017 0.00000 0.00048 0.00048 2.06463 R22 2.81073 -0.00052 0.00000 0.00160 0.00161 2.81233 R23 2.30729 -0.00135 0.00000 -0.00081 -0.00081 2.30648 R24 2.30610 0.00046 0.00000 0.00044 0.00044 2.30654 R25 2.66716 -0.00204 0.00000 -0.00332 -0.00332 2.66384 R26 2.66596 -0.00065 0.00000 -0.00204 -0.00203 2.66393 A1 2.09865 0.00030 0.00000 0.00257 0.00256 2.10121 A2 2.10812 0.00042 0.00000 -0.00033 -0.00034 2.10778 A3 2.06226 -0.00072 0.00000 -0.00068 -0.00070 2.06156 A4 2.10162 -0.00020 0.00000 -0.00041 -0.00041 2.10121 A5 2.06134 0.00036 0.00000 0.00031 0.00028 2.06161 A6 2.10841 -0.00019 0.00000 -0.00065 -0.00064 2.10777 A7 2.10005 0.00029 0.00000 0.00255 0.00253 2.10259 A8 2.09192 -0.00058 0.00000 -0.00338 -0.00336 2.08856 A9 1.62616 -0.00017 0.00000 -0.00697 -0.00698 1.61918 A10 2.01933 0.00033 0.00000 0.00314 0.00314 2.02247 A11 1.70572 0.00008 0.00000 -0.00283 -0.00273 1.70299 A12 1.73768 -0.00002 0.00000 0.00415 0.00402 1.74170 A13 2.10766 -0.00035 0.00000 -0.00463 -0.00466 2.10300 A14 2.09389 0.00030 0.00000 -0.00438 -0.00441 2.08948 A15 1.60665 0.00009 0.00000 0.01085 0.01082 1.61748 A16 2.01872 -0.00006 0.00000 0.00327 0.00322 2.02194 A17 1.70209 0.00010 0.00000 0.00037 0.00047 1.70255 A18 1.73836 0.00011 0.00000 0.00356 0.00349 1.74185 A19 1.87345 -0.00007 0.00000 -0.00051 -0.00051 1.87294 A20 1.92134 0.00044 0.00000 0.00282 0.00285 1.92419 A21 1.98104 -0.00037 0.00000 0.00017 0.00010 1.98114 A22 1.85570 -0.00010 0.00000 -0.00045 -0.00046 1.85524 A23 1.90349 0.00038 0.00000 0.00153 0.00160 1.90509 A24 1.92384 -0.00025 0.00000 -0.00351 -0.00354 1.92030 A25 1.98048 0.00077 0.00000 0.00122 0.00112 1.98159 A26 1.91916 0.00024 0.00000 0.00482 0.00485 1.92401 A27 1.87553 -0.00051 0.00000 -0.00227 -0.00226 1.87328 A28 1.92265 -0.00069 0.00000 -0.00282 -0.00279 1.91986 A29 1.90673 0.00006 0.00000 -0.00173 -0.00167 1.90506 A30 1.85441 0.00010 0.00000 0.00071 0.00068 1.85509 A31 1.33733 -0.00008 0.00000 -0.01027 -0.01034 1.32699 A32 1.55968 -0.00010 0.00000 0.00255 0.00276 1.56243 A33 1.87408 0.00030 0.00000 0.00203 0.00176 1.87583 A34 1.76022 -0.00032 0.00000 -0.01926 -0.01923 1.74100 A35 2.19935 0.00000 0.00000 -0.00047 -0.00051 2.19884 A36 2.09660 -0.00003 0.00000 0.00450 0.00443 2.10103 A37 1.86416 0.00008 0.00000 0.00284 0.00286 1.86702 A38 1.87453 0.00008 0.00000 0.00013 -0.00006 1.87447 A39 1.57141 0.00005 0.00000 -0.00635 -0.00620 1.56522 A40 1.72699 -0.00019 0.00000 0.01064 0.01063 1.73762 A41 1.69749 0.00018 0.00000 0.02229 0.02217 1.71965 A42 2.25556 -0.00039 0.00000 -0.02374 -0.02380 2.23176 A43 0.98970 -0.00004 0.00000 0.00024 0.00063 0.99033 A44 2.19418 0.00025 0.00000 0.00410 0.00415 2.19833 A45 1.87094 -0.00031 0.00000 -0.00348 -0.00347 1.86747 A46 2.10413 0.00009 0.00000 -0.00222 -0.00226 2.10187 A47 1.88222 0.00048 0.00000 0.00133 0.00134 1.88356 A48 2.35173 0.00026 0.00000 0.00174 0.00172 2.35345 A49 1.90472 -0.00003 0.00000 -0.00124 -0.00128 1.90344 A50 2.02664 -0.00022 0.00000 -0.00034 -0.00035 2.02629 A51 2.35798 -0.00057 0.00000 -0.00431 -0.00436 2.35362 A52 1.90267 -0.00022 0.00000 0.00052 0.00049 1.90316 A53 2.02243 0.00079 0.00000 0.00403 0.00398 2.02641 D1 0.01923 -0.00026 0.00000 -0.01779 -0.01780 0.00143 D2 -2.95916 -0.00009 0.00000 -0.01256 -0.01253 -2.97169 D3 2.98228 -0.00018 0.00000 -0.00805 -0.00809 2.97419 D4 0.00389 0.00000 0.00000 -0.00283 -0.00282 0.00107 D5 0.00302 0.00021 0.00000 0.01925 0.01923 0.02225 D6 -2.72340 0.00003 0.00000 0.01216 0.01211 -2.71129 D7 1.76344 0.00026 0.00000 0.01214 0.01222 1.77566 D8 -2.95901 0.00014 0.00000 0.00915 0.00917 -2.94984 D9 0.59774 -0.00005 0.00000 0.00206 0.00205 0.59980 D10 -1.19860 0.00018 0.00000 0.00205 0.00216 -1.19644 D11 2.94300 -0.00001 0.00000 0.00560 0.00552 2.94852 D12 -0.58827 -0.00037 0.00000 -0.01073 -0.01071 -0.59897 D13 1.19752 -0.00013 0.00000 -0.00080 -0.00093 1.19659 D14 -0.03472 0.00017 0.00000 0.01082 0.01079 -0.02394 D15 2.71719 -0.00019 0.00000 -0.00550 -0.00544 2.71175 D16 -1.78021 0.00004 0.00000 0.00442 0.00434 -1.77586 D17 1.51717 0.00018 0.00000 0.01226 0.01227 1.52944 D18 -2.75329 0.00025 0.00000 0.01291 0.01293 -2.74037 D19 -0.58753 -0.00001 0.00000 0.01059 0.01055 -0.57698 D20 -1.22772 0.00000 0.00000 0.00553 0.00552 -1.22221 D21 0.78500 0.00007 0.00000 0.00618 0.00618 0.79117 D22 2.95076 -0.00019 0.00000 0.00387 0.00380 2.95455 D23 -3.03311 -0.00018 0.00000 0.00565 0.00557 -3.02754 D24 -1.02039 -0.00011 0.00000 0.00630 0.00623 -1.01416 D25 1.14537 -0.00038 0.00000 0.00398 0.00386 1.14923 D26 -1.22742 -0.00021 0.00000 0.02774 0.02771 -1.19970 D27 1.00279 -0.00018 0.00000 0.02868 0.02865 1.03144 D28 2.95101 -0.00013 0.00000 0.02452 0.02448 2.97548 D29 0.88769 0.00007 0.00000 0.02858 0.02859 0.91628 D30 3.11790 0.00010 0.00000 0.02953 0.02952 -3.13576 D31 -1.21707 0.00015 0.00000 0.02536 0.02535 -1.19172 D32 2.94399 0.00043 0.00000 0.03212 0.03212 2.97610 D33 -1.10899 0.00046 0.00000 0.03306 0.03305 -1.07594 D34 0.83922 0.00051 0.00000 0.02890 0.02888 0.86811 D35 0.54717 0.00049 0.00000 0.02302 0.02300 0.57018 D36 2.70928 0.00033 0.00000 0.02392 0.02389 2.73317 D37 -1.56269 0.00029 0.00000 0.02601 0.02597 -1.53673 D38 -2.96502 0.00008 0.00000 0.00590 0.00590 -2.95912 D39 -0.80291 -0.00008 0.00000 0.00679 0.00679 -0.79612 D40 1.20830 -0.00012 0.00000 0.00888 0.00887 1.21716 D41 -1.16360 0.00024 0.00000 0.00915 0.00924 -1.15436 D42 0.99851 0.00008 0.00000 0.01005 0.01012 1.00863 D43 3.00972 0.00004 0.00000 0.01214 0.01220 3.02192 D44 -1.07070 -0.00049 0.00000 0.02987 0.02984 -1.04086 D45 1.15865 -0.00018 0.00000 0.03180 0.03185 1.19050 D46 -3.01300 -0.00010 0.00000 0.02938 0.02939 -2.98361 D47 3.09371 -0.00017 0.00000 0.03261 0.03257 3.12629 D48 -0.96011 0.00014 0.00000 0.03454 0.03458 -0.92554 D49 1.15142 0.00023 0.00000 0.03212 0.03212 1.18354 D50 1.03883 -0.00015 0.00000 0.02826 0.02826 1.06709 D51 -3.01500 0.00016 0.00000 0.03019 0.03027 -2.98473 D52 -0.90347 0.00024 0.00000 0.02777 0.02781 -0.87566 D53 0.02542 0.00005 0.00000 -0.02078 -0.02079 0.00463 D54 -2.13478 -0.00029 0.00000 -0.02585 -0.02583 -2.16062 D55 2.11763 -0.00005 0.00000 -0.02408 -0.02410 2.09354 D56 -2.06225 0.00012 0.00000 -0.02131 -0.02132 -2.08357 D57 2.06073 -0.00022 0.00000 -0.02637 -0.02637 2.03437 D58 0.02996 0.00002 0.00000 -0.02461 -0.02463 0.00533 D59 2.18982 0.00016 0.00000 -0.01966 -0.01969 2.17013 D60 0.02962 -0.00018 0.00000 -0.02473 -0.02474 0.00488 D61 -2.00115 0.00006 0.00000 -0.02297 -0.02300 -2.02415 D62 -0.69977 -0.00029 0.00000 -0.00252 -0.00257 -0.70234 D63 1.49561 0.00037 0.00000 0.00048 0.00033 1.49594 D64 -2.72433 0.00013 0.00000 -0.00266 -0.00273 -2.72706 D65 -1.27264 -0.00031 0.00000 0.02144 0.02163 -1.25101 D66 1.34089 -0.00010 0.00000 0.03181 0.03153 1.37242 D67 -3.11987 0.00018 0.00000 0.04003 0.04005 -3.07981 D68 0.03972 0.00003 0.00000 -0.03436 -0.03435 0.00536 D69 -1.75922 -0.00024 0.00000 -0.02805 -0.02811 -1.78733 D70 1.88147 -0.00028 0.00000 -0.02376 -0.02385 1.85762 D71 1.82523 0.00014 0.00000 -0.02956 -0.02951 1.79572 D72 2.66645 -0.00019 0.00000 -0.02576 -0.02590 2.64055 D73 0.02630 -0.00012 0.00000 -0.02325 -0.02327 0.00303 D74 -2.61620 -0.00017 0.00000 -0.01896 -0.01901 -2.63521 D75 -1.83644 0.00023 0.00000 -0.01469 -0.01462 -1.85106 D76 -0.99522 -0.00010 0.00000 -0.01089 -0.01101 -1.00624 D77 2.64781 -0.00003 0.00000 -0.00839 -0.00838 2.63943 D78 0.00531 -0.00007 0.00000 -0.00410 -0.00412 0.00119 D79 1.20350 -0.00037 0.00000 -0.00113 -0.00096 1.20254 D80 -1.95446 -0.00011 0.00000 0.01156 0.01178 -1.94268 D81 -0.46562 -0.00006 0.00000 0.00632 0.00632 -0.45930 D82 2.65960 0.00021 0.00000 0.01902 0.01907 2.67867 D83 -3.12386 -0.00015 0.00000 -0.00575 -0.00583 -3.12970 D84 0.00136 0.00012 0.00000 0.00695 0.00691 0.00827 D85 -1.19025 -0.00039 0.00000 -0.01529 -0.01541 -1.20566 D86 1.93482 -0.00006 0.00000 0.00331 0.00315 1.93797 D87 -1.60964 0.00011 0.00000 0.01152 0.01149 -1.59815 D88 1.51542 0.00044 0.00000 0.03012 0.03006 1.54548 D89 -3.13540 -0.00031 0.00000 -0.01862 -0.01852 3.12926 D90 -0.01034 0.00001 0.00000 -0.00002 0.00005 -0.01029 D91 0.47439 -0.00042 0.00000 -0.01680 -0.01677 0.45761 D92 -2.68373 -0.00009 0.00000 0.00180 0.00179 -2.68194 D93 -0.00783 -0.00011 0.00000 -0.00697 -0.00688 -0.01472 D94 3.12081 0.00011 0.00000 0.00310 0.00320 3.12402 D95 0.01114 0.00006 0.00000 0.00441 0.00432 0.01546 D96 3.13977 0.00031 0.00000 0.01892 0.01890 -3.12452 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.071259 0.001800 NO RMS Displacement 0.020269 0.001200 NO Predicted change in Energy=-1.329310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258683 -0.757957 0.226461 2 1 0 -1.995239 -1.190290 -0.465950 3 6 0 -0.782247 0.540423 0.030990 4 1 0 -1.140362 1.142646 -0.816334 5 6 0 -0.630344 -1.551121 1.186083 6 1 0 -0.848767 -2.629597 1.249930 7 6 0 0.295133 0.968724 0.805585 8 1 0 0.818471 1.908463 0.564877 9 6 0 -0.091645 -0.922409 2.424451 10 1 0 -0.927931 -0.896615 3.178256 11 1 0 0.714195 -1.567448 2.869310 12 6 0 0.431107 0.490947 2.209926 13 1 0 1.502704 0.558891 2.541635 14 1 0 -0.147625 1.202137 2.863754 15 6 0 1.195549 -1.697469 0.022109 16 1 0 0.667026 -2.309025 -0.713043 17 6 0 1.674484 -0.386712 -0.181103 18 1 0 1.579408 0.195648 -1.100608 19 8 0 2.142561 -3.433789 1.556635 20 8 0 3.650938 0.690079 0.914802 21 8 0 3.072130 -1.406742 1.424252 22 6 0 2.086557 -2.334207 1.029855 23 6 0 2.861637 -0.215810 0.699958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099481 0.000000 3 C 1.396778 2.171098 0.000000 4 H 2.171109 2.509219 1.099490 0.000000 5 C 1.394558 2.173096 2.394132 3.395022 0.000000 6 H 2.172224 2.515998 3.396949 4.310950 1.102223 7 C 2.393984 3.394694 1.394341 2.172905 2.711255 8 H 3.396894 4.310666 2.172295 2.516196 3.801800 9 C 2.494030 3.471289 2.888852 3.983334 1.489642 10 H 2.973503 3.808626 3.462887 4.490041 2.117945 11 H 3.395906 4.313611 3.839078 4.936392 2.154370 12 C 2.889513 3.984222 2.494482 3.471668 2.518924 13 H 3.836584 4.933640 3.394802 4.313064 3.292350 14 H 3.468678 4.497144 2.977442 3.812100 3.260065 15 C 2.635848 3.267500 2.986623 3.771700 2.170285 16 H 2.645153 2.898323 3.282275 3.897608 2.421625 17 C 2.984527 3.767459 2.634405 3.265855 2.921862 18 H 3.274941 3.886093 2.641363 2.893919 3.628107 19 O 4.527461 5.123038 5.164925 6.111654 3.372054 20 O 5.164785 6.109139 4.522903 5.114509 4.840036 21 O 4.539996 5.412757 4.537494 5.409685 3.712935 22 C 3.784262 4.495224 4.182256 5.090179 2.831816 23 C 4.182721 5.089027 3.781176 4.490048 3.770053 6 7 8 9 10 6 H 0.000000 7 C 3.801824 0.000000 8 H 4.882926 1.102239 0.000000 9 C 2.206179 2.519267 3.507158 0.000000 10 H 2.593826 3.256523 4.212853 1.126171 0.000000 11 H 2.488655 3.296474 4.171719 1.123990 1.800568 12 C 3.506774 1.489609 2.205808 1.522125 2.170247 13 H 4.167058 2.154079 2.489395 2.179433 2.903751 14 H 4.216421 2.118153 2.591731 2.170210 2.261094 15 C 2.560397 2.921159 3.665996 2.833520 3.887390 16 H 2.500732 3.631552 4.409446 3.513141 4.436328 17 C 3.666768 2.171029 2.560678 3.192976 4.279937 18 H 4.404892 2.424991 2.507310 4.058142 5.078235 19 O 3.112690 4.833134 5.592535 3.471572 4.300562 20 O 5.601777 3.369124 3.103188 4.345812 5.348538 21 O 4.110863 3.706386 4.099766 3.353274 4.397414 22 C 2.958347 3.764153 4.452471 2.946632 3.971076 23 C 4.460486 2.828642 2.950476 3.492138 4.578895 11 12 13 14 15 11 H 0.000000 12 C 2.179889 0.000000 13 H 2.291383 1.123818 0.000000 14 H 2.900580 1.126149 1.800309 0.000000 15 C 2.890530 3.187488 3.396103 4.276304 0.000000 16 H 3.658609 4.054535 4.417718 5.077931 1.092605 17 C 3.409005 2.834307 2.887382 3.887888 1.410234 18 H 4.429148 3.516453 3.661115 4.439801 2.234219 19 O 2.691946 4.331214 4.161867 5.333415 2.503279 20 O 4.188196 3.476250 2.697907 4.299965 3.539240 21 O 2.770176 3.345671 2.752336 4.386939 2.360526 22 C 2.419689 3.480601 3.316079 4.567328 1.488248 23 C 3.338341 2.947369 2.416326 3.968405 2.330374 16 17 18 19 20 16 H 0.000000 17 C 2.234552 0.000000 18 H 2.693703 1.092553 0.000000 19 O 2.931508 3.538857 4.533309 0.000000 20 O 4.533016 2.503369 2.932163 4.437728 0.000000 21 O 3.341657 2.360305 3.342273 2.233952 2.234102 22 C 2.247976 2.330013 3.346078 1.220538 3.406880 23 C 3.345809 1.488223 2.248432 3.406810 1.220569 21 22 23 21 O 0.000000 22 C 1.409644 0.000000 23 C 1.409691 2.279734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309305 -0.688467 -0.668142 2 1 0 -2.918530 -1.238545 -1.399660 3 6 0 -2.303983 0.708282 -0.660834 4 1 0 -2.910012 1.270620 -1.385667 5 6 0 -1.376892 -1.353454 0.127591 6 1 0 -1.222790 -2.439435 0.018992 7 6 0 -1.365879 1.357747 0.140629 8 1 0 -1.202451 2.443391 0.042649 9 6 0 -0.972339 -0.766960 1.435795 10 1 0 -1.704100 -1.134991 2.208673 11 1 0 0.035074 -1.159399 1.743142 12 6 0 -0.962812 0.755123 1.441903 13 1 0 0.050921 1.131925 1.747409 14 1 0 -1.685801 1.125992 2.221618 15 6 0 0.290921 -0.703716 -1.099754 16 1 0 -0.067328 -1.343999 -1.909372 17 6 0 0.293877 0.706514 -1.098109 18 1 0 -0.064247 1.349699 -1.905409 19 8 0 1.881299 -2.221796 0.097133 20 8 0 1.891861 2.215919 0.099805 21 8 0 2.078902 -0.003576 0.273203 22 6 0 1.423120 -1.141533 -0.238753 23 6 0 1.428754 1.138193 -0.237577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200744 0.8802909 0.6750384 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 470.5129119670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006162 0.000236 -0.002546 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) = -0.504184058472E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114414 -0.000112274 0.000095992 2 1 -0.000018252 0.000004735 0.000021156 3 6 -0.000010361 -0.000014904 0.000014488 4 1 0.000008258 0.000000348 -0.000007793 5 6 -0.000125778 0.000146295 -0.000167534 6 1 0.000028617 -0.000006249 0.000005215 7 6 -0.000000066 -0.000019903 -0.000116459 8 1 -0.000007684 0.000013126 -0.000019275 9 6 0.000035555 0.000022550 0.000019452 10 1 0.000007329 -0.000009971 0.000011890 11 1 0.000018528 -0.000011219 -0.000016874 12 6 -0.000065858 -0.000073146 0.000086257 13 1 0.000140060 0.000042763 0.000046837 14 1 -0.000012695 0.000011118 -0.000006162 15 6 0.000072781 0.000113503 -0.000034979 16 1 0.000000407 0.000020042 -0.000015019 17 6 -0.000003307 -0.000156125 0.000035445 18 1 0.000010849 0.000041556 0.000022514 19 8 -0.000002438 0.000020467 0.000010114 20 8 -0.000054014 -0.000099329 -0.000038451 21 8 -0.000053820 0.000053566 -0.000005497 22 6 0.000010375 -0.000000078 -0.000009669 23 6 -0.000092899 0.000013131 0.000068351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167534 RMS 0.000059429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168350 RMS 0.000029857 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09812 0.00122 0.00350 0.00719 0.00882 Eigenvalues --- 0.01044 0.01177 0.01368 0.01657 0.01763 Eigenvalues --- 0.02140 0.02359 0.02523 0.02860 0.03010 Eigenvalues --- 0.03429 0.03557 0.03749 0.04050 0.04282 Eigenvalues --- 0.04412 0.04710 0.05020 0.05093 0.05574 Eigenvalues --- 0.06557 0.06779 0.07837 0.08632 0.08964 Eigenvalues --- 0.09937 0.10126 0.10791 0.11094 0.11622 Eigenvalues --- 0.13394 0.14210 0.15507 0.15716 0.22962 Eigenvalues --- 0.26848 0.28904 0.29342 0.33068 0.33264 Eigenvalues --- 0.34439 0.35458 0.36353 0.38751 0.39822 Eigenvalues --- 0.40083 0.40162 0.40244 0.40790 0.41277 Eigenvalues --- 0.42498 0.42861 0.44853 0.45978 0.56407 Eigenvalues --- 0.61985 0.96429 0.998581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53215 0.50259 0.16786 -0.16534 -0.15215 D9 R19 D72 D74 D35 1 -0.14520 -0.14056 -0.13877 -0.13538 -0.13096 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00421 -0.00054 0.00001 -0.09812 2 R2 -0.04870 0.16786 0.00006 0.00122 3 R3 0.07012 -0.15215 -0.00002 0.00350 4 R4 -0.00421 0.00053 0.00005 0.00719 5 R5 0.04952 -0.16534 -0.00002 0.00882 6 R6 -0.00460 -0.00369 0.00004 0.01044 7 R7 0.00333 -0.02779 -0.00001 0.01177 8 R8 -0.21556 0.53215 0.00001 0.01368 9 R9 -0.00460 0.00106 0.00000 0.01657 10 R10 0.02347 -0.05452 0.00000 0.01763 11 R11 -0.23034 0.50259 0.00001 0.02140 12 R12 -0.00802 0.00528 0.00000 0.02359 13 R13 -0.00770 0.00070 -0.00001 0.02523 14 R14 0.01012 0.01861 0.00002 0.02860 15 R15 0.00591 0.00484 0.00000 0.03010 16 R16 -0.00801 0.00317 -0.00003 0.03429 17 R17 0.12242 0.03587 0.00001 0.03557 18 R18 -0.00323 -0.01740 -0.00001 0.03749 19 R19 0.05056 -0.14056 -0.00001 0.04050 20 R20 0.00713 0.02324 0.00003 0.04282 21 R21 -0.00322 -0.02042 0.00002 0.04412 22 R22 0.00489 0.02695 -0.00001 0.04710 23 R23 0.00540 -0.00471 -0.00004 0.05020 24 R24 0.00540 -0.00395 0.00000 0.05093 25 R25 0.00240 -0.01174 0.00000 0.05574 26 R26 0.00826 -0.01434 -0.00001 0.06557 27 A1 0.00699 -0.04286 0.00002 0.06779 28 A2 0.00549 0.02731 -0.00001 0.07837 29 A3 -0.01006 0.01976 0.00003 0.08632 30 A4 0.01554 -0.04138 -0.00003 0.08964 31 A5 -0.02886 0.01333 -0.00002 0.09937 32 A6 0.01536 0.02896 0.00003 0.10126 33 A7 -0.01437 0.01642 0.00003 0.10791 34 A8 -0.04644 0.02666 -0.00002 0.11094 35 A9 0.06230 -0.02222 -0.00002 0.11622 36 A10 -0.00027 0.01159 -0.00001 0.13394 37 A11 0.02372 -0.02600 -0.00008 0.14210 38 A12 0.06781 -0.09091 -0.00003 0.15507 39 A13 -0.01324 0.01185 0.00009 0.15716 40 A14 -0.02777 0.03415 0.00005 0.22962 41 A15 0.05791 -0.00889 0.00009 0.26848 42 A16 -0.01418 -0.00453 -0.00005 0.28904 43 A17 0.00600 -0.00069 0.00007 0.29342 44 A18 0.07643 -0.09634 0.00003 0.33068 45 A19 -0.01128 -0.01005 0.00003 0.33264 46 A20 0.01904 0.00517 0.00015 0.34439 47 A21 -0.01622 0.01453 0.00000 0.35458 48 A22 0.00332 -0.00011 -0.00003 0.36353 49 A23 0.00600 -0.02550 0.00007 0.38751 50 A24 0.00001 0.01385 0.00002 0.39822 51 A25 -0.02384 0.02780 -0.00004 0.40083 52 A26 -0.01148 0.02304 0.00002 0.40162 53 A27 0.02694 -0.03719 -0.00001 0.40244 54 A28 0.01829 0.00689 -0.00002 0.40790 55 A29 -0.00432 -0.02543 -0.00001 0.41277 56 A30 -0.00423 0.00142 0.00002 0.42498 57 A31 -0.06341 0.07413 0.00006 0.42861 58 A32 0.14297 -0.09738 0.00007 0.44853 59 A33 0.00531 -0.01679 -0.00007 0.45978 60 A34 -0.00750 -0.00945 0.00002 0.56407 61 A35 -0.05699 0.03254 -0.00018 0.61985 62 A36 -0.00707 0.01584 0.00007 0.96429 63 A37 -0.01344 0.01820 -0.00014 0.99858 64 A38 -0.00510 -0.00225 0.000001000.00000 65 A39 0.17038 -0.07891 0.000001000.00000 66 A40 -0.01511 -0.01616 0.000001000.00000 67 A41 0.02217 0.01568 0.000001000.00000 68 A42 0.11156 -0.09438 0.000001000.00000 69 A43 -0.02080 -0.00062 0.000001000.00000 70 A44 -0.04431 0.03476 0.000001000.00000 71 A45 -0.00504 0.00919 0.000001000.00000 72 A46 -0.03572 0.00791 0.000001000.00000 73 A47 -0.00276 -0.01986 0.000001000.00000 74 A48 -0.01898 0.00983 0.000001000.00000 75 A49 0.01404 -0.00590 0.000001000.00000 76 A50 0.00497 -0.00388 0.000001000.00000 77 A51 -0.01661 0.00753 0.000001000.00000 78 A52 0.00853 -0.00126 0.000001000.00000 79 A53 0.00808 -0.00623 0.000001000.00000 80 D1 -0.07806 0.00562 0.000001000.00000 81 D2 -0.09297 -0.00339 0.000001000.00000 82 D3 -0.06152 0.03632 0.000001000.00000 83 D4 -0.07643 0.02731 0.000001000.00000 84 D5 0.03310 0.03419 0.000001000.00000 85 D6 0.20416 -0.12147 0.000001000.00000 86 D7 0.09644 -0.00715 0.000001000.00000 87 D8 0.01636 0.01045 0.000001000.00000 88 D9 0.18741 -0.14520 0.000001000.00000 89 D10 0.07969 -0.03089 0.000001000.00000 90 D11 0.05875 -0.00336 0.000001000.00000 91 D12 -0.10001 0.11248 0.000001000.00000 92 D13 0.01861 0.00101 0.000001000.00000 93 D14 0.04378 -0.00532 0.000001000.00000 94 D15 -0.11498 0.11052 0.000001000.00000 95 D16 0.00365 -0.00095 0.000001000.00000 96 D17 -0.12347 0.08232 0.000001000.00000 97 D18 -0.11590 0.07928 0.000001000.00000 98 D19 -0.11314 0.11224 0.000001000.00000 99 D20 0.04257 -0.06732 0.000001000.00000 100 D21 0.05014 -0.07036 0.000001000.00000 101 D22 0.05290 -0.03740 0.000001000.00000 102 D23 -0.02123 0.00825 0.000001000.00000 103 D24 -0.01366 0.00522 0.000001000.00000 104 D25 -0.01090 0.03817 0.000001000.00000 105 D26 0.02070 -0.01033 0.000001000.00000 106 D27 0.01679 -0.01749 0.000001000.00000 107 D28 0.00071 -0.00660 0.000001000.00000 108 D29 0.02084 -0.00129 0.000001000.00000 109 D30 0.01693 -0.00845 0.000001000.00000 110 D31 0.00085 0.00244 0.000001000.00000 111 D32 0.04331 -0.01816 0.000001000.00000 112 D33 0.03941 -0.02532 0.000001000.00000 113 D34 0.02332 -0.01443 0.000001000.00000 114 D35 0.16081 -0.13096 0.000001000.00000 115 D36 0.15844 -0.08358 0.000001000.00000 116 D37 0.16242 -0.09059 0.000001000.00000 117 D38 0.00958 -0.01714 0.000001000.00000 118 D39 0.00721 0.03024 0.000001000.00000 119 D40 0.01119 0.02323 0.000001000.00000 120 D41 0.05353 -0.07122 0.000001000.00000 121 D42 0.05116 -0.02383 0.000001000.00000 122 D43 0.05514 -0.03084 0.000001000.00000 123 D44 0.02214 0.00126 0.000001000.00000 124 D45 0.04021 0.00709 0.000001000.00000 125 D46 0.03526 -0.00159 0.000001000.00000 126 D47 0.02419 -0.00908 0.000001000.00000 127 D48 0.04226 -0.00324 0.000001000.00000 128 D49 0.03731 -0.01192 0.000001000.00000 129 D50 0.01890 0.01914 0.000001000.00000 130 D51 0.03697 0.02497 0.000001000.00000 131 D52 0.03202 0.01629 0.000001000.00000 132 D53 -0.04502 0.02314 0.000001000.00000 133 D54 -0.02654 -0.03287 0.000001000.00000 134 D55 -0.02931 -0.02381 0.000001000.00000 135 D56 -0.02440 0.04429 0.000001000.00000 136 D57 -0.00593 -0.01173 0.000001000.00000 137 D58 -0.00870 -0.00266 0.000001000.00000 138 D59 -0.03188 0.05130 0.000001000.00000 139 D60 -0.01341 -0.00471 0.000001000.00000 140 D61 -0.01618 0.00435 0.000001000.00000 141 D62 0.03705 -0.08388 0.000001000.00000 142 D63 0.01135 -0.02669 0.000001000.00000 143 D64 0.01342 -0.05244 0.000001000.00000 144 D65 0.04961 -0.00621 0.000001000.00000 145 D66 0.18343 -0.06201 0.000001000.00000 146 D67 0.06942 -0.00719 0.000001000.00000 147 D68 -0.03816 0.00707 0.000001000.00000 148 D69 -0.23863 0.09678 0.000001000.00000 149 D70 -0.05934 -0.00822 0.000001000.00000 150 D71 0.12834 -0.12009 0.000001000.00000 151 D72 0.12292 -0.13877 0.000001000.00000 152 D73 -0.07214 -0.03038 0.000001000.00000 153 D74 0.10716 -0.13538 0.000001000.00000 154 D75 -0.02628 0.01700 0.000001000.00000 155 D76 -0.03170 -0.00168 0.000001000.00000 156 D77 -0.22675 0.10671 0.000001000.00000 157 D78 -0.04746 0.00171 0.000001000.00000 158 D79 -0.01377 -0.01693 0.000001000.00000 159 D80 -0.00294 0.00187 0.000001000.00000 160 D81 -0.17649 0.10020 0.000001000.00000 161 D82 -0.16566 0.11900 0.000001000.00000 162 D83 -0.01509 -0.03339 0.000001000.00000 163 D84 -0.00425 -0.01459 0.000001000.00000 164 D85 0.07050 0.02868 0.000001000.00000 165 D86 0.07145 0.00559 0.000001000.00000 166 D87 0.10773 0.04788 0.000001000.00000 167 D88 0.10869 0.02478 0.000001000.00000 168 D89 0.08355 0.03475 0.000001000.00000 169 D90 0.08451 0.01166 0.000001000.00000 170 D91 0.25459 -0.07254 0.000001000.00000 171 D92 0.25554 -0.09563 0.000001000.00000 172 D93 0.05727 0.02214 0.000001000.00000 173 D94 0.06576 0.03702 0.000001000.00000 174 D95 -0.08699 -0.02106 0.000001000.00000 175 D96 -0.08620 -0.03931 0.000001000.00000 RFO step: Lambda0=2.112976412D-09 Lambda=-3.65062093D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443252 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 0.00000 0.00000 0.00004 0.00004 2.07776 R2 2.63953 -0.00001 0.00000 -0.00003 -0.00002 2.63950 R3 2.63533 -0.00017 0.00000 -0.00111 -0.00111 2.63423 R4 2.07773 0.00000 0.00000 -0.00002 -0.00002 2.07772 R5 2.63492 -0.00002 0.00000 0.00015 0.00015 2.63507 R6 2.08290 0.00000 0.00000 0.00005 0.00005 2.08295 R7 2.81502 0.00004 0.00000 0.00021 0.00022 2.81523 R8 4.10124 -0.00003 0.00000 0.00163 0.00163 4.10287 R9 2.08293 0.00001 0.00000 0.00001 0.00001 2.08294 R10 2.81495 0.00008 0.00000 0.00088 0.00088 2.81583 R11 4.10265 -0.00005 0.00000 -0.00216 -0.00216 4.10049 R12 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R13 2.12403 0.00001 0.00000 0.00007 0.00007 2.12410 R14 2.87640 -0.00004 0.00000 -0.00030 -0.00030 2.87610 R15 2.12371 0.00010 0.00000 0.00025 0.00026 2.12397 R16 2.12811 0.00001 0.00000 0.00006 0.00006 2.12817 R17 5.45636 0.00001 0.00000 0.00613 0.00613 5.46249 R18 2.06472 0.00000 0.00000 -0.00008 -0.00008 2.06464 R19 2.66496 -0.00015 0.00000 -0.00024 -0.00024 2.66472 R20 2.81238 -0.00002 0.00000 -0.00010 -0.00010 2.81228 R21 2.06463 0.00000 0.00000 0.00010 0.00010 2.06473 R22 2.81233 -0.00011 0.00000 0.00006 0.00006 2.81240 R23 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30649 R24 2.30654 -0.00012 0.00000 -0.00008 -0.00008 2.30647 R25 2.66384 -0.00005 0.00000 -0.00003 -0.00003 2.66381 R26 2.66393 -0.00007 0.00000 -0.00008 -0.00008 2.66385 A1 2.10121 -0.00001 0.00000 -0.00001 -0.00001 2.10120 A2 2.10778 -0.00001 0.00000 0.00010 0.00010 2.10788 A3 2.06156 0.00002 0.00000 -0.00001 -0.00001 2.06155 A4 2.10121 0.00001 0.00000 0.00009 0.00009 2.10130 A5 2.06161 -0.00002 0.00000 -0.00019 -0.00020 2.06142 A6 2.10777 0.00001 0.00000 0.00005 0.00005 2.10782 A7 2.10259 -0.00001 0.00000 0.00034 0.00034 2.10293 A8 2.08856 0.00003 0.00000 0.00087 0.00087 2.08943 A9 1.61918 0.00001 0.00000 -0.00088 -0.00088 1.61830 A10 2.02247 -0.00002 0.00000 -0.00056 -0.00056 2.02191 A11 1.70299 0.00000 0.00000 -0.00055 -0.00054 1.70245 A12 1.74170 -0.00002 0.00000 -0.00020 -0.00020 1.74149 A13 2.10300 0.00000 0.00000 -0.00016 -0.00016 2.10284 A14 2.08948 0.00001 0.00000 -0.00074 -0.00074 2.08874 A15 1.61748 0.00000 0.00000 0.00166 0.00166 1.61914 A16 2.02194 -0.00001 0.00000 -0.00003 -0.00003 2.02191 A17 1.70255 0.00001 0.00000 0.00020 0.00021 1.70276 A18 1.74185 -0.00002 0.00000 0.00047 0.00047 1.74232 A19 1.87294 0.00000 0.00000 0.00016 0.00017 1.87311 A20 1.92419 0.00000 0.00000 -0.00017 -0.00017 1.92402 A21 1.98114 -0.00001 0.00000 0.00021 0.00020 1.98135 A22 1.85524 0.00000 0.00000 -0.00025 -0.00026 1.85498 A23 1.90509 0.00000 0.00000 -0.00001 -0.00001 1.90508 A24 1.92030 0.00000 0.00000 0.00003 0.00003 1.92033 A25 1.98159 -0.00003 0.00000 -0.00062 -0.00062 1.98097 A26 1.92401 0.00000 0.00000 0.00020 0.00020 1.92421 A27 1.87328 0.00001 0.00000 -0.00041 -0.00041 1.87287 A28 1.91986 0.00002 0.00000 0.00081 0.00081 1.92067 A29 1.90506 0.00001 0.00000 0.00007 0.00008 1.90514 A30 1.85509 0.00000 0.00000 -0.00005 -0.00005 1.85503 A31 1.32699 -0.00003 0.00000 -0.00284 -0.00284 1.32414 A32 1.56243 0.00001 0.00000 0.00145 0.00146 1.56389 A33 1.87583 0.00000 0.00000 -0.00071 -0.00072 1.87512 A34 1.74100 -0.00003 0.00000 -0.00331 -0.00331 1.73769 A35 2.19884 -0.00002 0.00000 -0.00001 -0.00001 2.19883 A36 2.10103 0.00001 0.00000 0.00092 0.00092 2.10196 A37 1.86702 0.00002 0.00000 0.00023 0.00023 1.86725 A38 1.87447 0.00002 0.00000 0.00059 0.00058 1.87505 A39 1.56522 -0.00001 0.00000 -0.00112 -0.00112 1.56410 A40 1.73762 -0.00004 0.00000 0.00168 0.00167 1.73930 A41 1.71965 0.00003 0.00000 0.00544 0.00543 1.72509 A42 2.23176 0.00000 0.00000 -0.00507 -0.00508 2.22669 A43 0.99033 -0.00008 0.00000 -0.00025 -0.00023 0.99010 A44 2.19833 -0.00001 0.00000 0.00047 0.00047 2.19880 A45 1.86747 0.00001 0.00000 -0.00023 -0.00023 1.86723 A46 2.10187 0.00001 0.00000 -0.00073 -0.00073 2.10114 A47 1.88356 -0.00002 0.00000 -0.00011 -0.00011 1.88345 A48 2.35345 0.00002 0.00000 0.00014 0.00014 2.35359 A49 1.90344 -0.00002 0.00000 -0.00007 -0.00007 1.90337 A50 2.02629 0.00000 0.00000 -0.00007 -0.00007 2.02622 A51 2.35362 -0.00001 0.00000 0.00002 0.00002 2.35364 A52 1.90316 0.00002 0.00000 0.00016 0.00016 1.90332 A53 2.02641 -0.00002 0.00000 -0.00019 -0.00019 2.02622 D1 0.00143 -0.00001 0.00000 -0.00246 -0.00246 -0.00103 D2 -2.97169 0.00000 0.00000 -0.00209 -0.00209 -2.97378 D3 2.97419 -0.00001 0.00000 -0.00194 -0.00194 2.97225 D4 0.00107 0.00000 0.00000 -0.00157 -0.00157 -0.00050 D5 0.02225 0.00001 0.00000 0.00218 0.00218 0.02444 D6 -2.71129 0.00001 0.00000 0.00046 0.00046 -2.71083 D7 1.77566 0.00002 0.00000 0.00106 0.00106 1.77672 D8 -2.94984 0.00001 0.00000 0.00167 0.00167 -2.94817 D9 0.59980 0.00000 0.00000 -0.00005 -0.00005 0.59975 D10 -1.19644 0.00002 0.00000 0.00055 0.00056 -1.19588 D11 2.94852 0.00000 0.00000 0.00155 0.00155 2.95007 D12 -0.59897 0.00000 0.00000 -0.00109 -0.00109 -0.60006 D13 1.19659 -0.00002 0.00000 0.00032 0.00032 1.19691 D14 -0.02394 0.00000 0.00000 0.00191 0.00192 -0.02202 D15 2.71175 0.00001 0.00000 -0.00072 -0.00072 2.71104 D16 -1.77586 -0.00001 0.00000 0.00069 0.00069 -1.77518 D17 1.52944 0.00001 0.00000 0.00477 0.00477 1.53421 D18 -2.74037 0.00000 0.00000 0.00447 0.00447 -2.73589 D19 -0.57698 0.00001 0.00000 0.00454 0.00454 -0.57245 D20 -1.22221 -0.00001 0.00000 0.00294 0.00294 -1.21926 D21 0.79117 -0.00001 0.00000 0.00264 0.00264 0.79382 D22 2.95455 -0.00001 0.00000 0.00271 0.00271 2.95726 D23 -3.02754 0.00002 0.00000 0.00384 0.00384 -3.02370 D24 -1.01416 0.00001 0.00000 0.00354 0.00354 -1.01061 D25 1.14923 0.00001 0.00000 0.00361 0.00360 1.15283 D26 -1.19970 0.00003 0.00000 0.00572 0.00572 -1.19399 D27 1.03144 0.00001 0.00000 0.00611 0.00611 1.03755 D28 2.97548 0.00001 0.00000 0.00480 0.00480 2.98029 D29 0.91628 0.00002 0.00000 0.00583 0.00583 0.92211 D30 -3.13576 0.00000 0.00000 0.00622 0.00622 -3.12954 D31 -1.19172 0.00001 0.00000 0.00491 0.00491 -1.18680 D32 2.97610 -0.00001 0.00000 0.00506 0.00506 2.98116 D33 -1.07594 -0.00002 0.00000 0.00545 0.00544 -1.07049 D34 0.86811 -0.00002 0.00000 0.00414 0.00414 0.87225 D35 0.57018 -0.00001 0.00000 0.00547 0.00547 0.57565 D36 2.73317 -0.00001 0.00000 0.00623 0.00623 2.73940 D37 -1.53673 -0.00001 0.00000 0.00604 0.00604 -1.53068 D38 -2.95912 0.00000 0.00000 0.00293 0.00293 -2.95618 D39 -0.79612 0.00000 0.00000 0.00369 0.00369 -0.79243 D40 1.21716 0.00000 0.00000 0.00351 0.00351 1.22067 D41 -1.15436 0.00000 0.00000 0.00341 0.00342 -1.15094 D42 1.00863 0.00000 0.00000 0.00417 0.00418 1.01281 D43 3.02192 0.00000 0.00000 0.00399 0.00399 3.02591 D44 -1.04086 0.00002 0.00000 0.00615 0.00615 -1.03471 D45 1.19050 0.00002 0.00000 0.00636 0.00636 1.19686 D46 -2.98361 0.00003 0.00000 0.00556 0.00556 -2.97806 D47 3.12629 0.00002 0.00000 0.00599 0.00599 3.13228 D48 -0.92554 0.00001 0.00000 0.00619 0.00620 -0.91934 D49 1.18354 0.00002 0.00000 0.00539 0.00539 1.18893 D50 1.06709 0.00003 0.00000 0.00585 0.00585 1.07294 D51 -2.98473 0.00002 0.00000 0.00606 0.00606 -2.97867 D52 -0.87566 0.00003 0.00000 0.00525 0.00525 -0.87040 D53 0.00463 -0.00001 0.00000 -0.00690 -0.00690 -0.00227 D54 -2.16062 0.00000 0.00000 -0.00733 -0.00733 -2.16794 D55 2.09354 -0.00001 0.00000 -0.00777 -0.00777 2.08576 D56 -2.08357 -0.00001 0.00000 -0.00724 -0.00724 -2.09081 D57 2.03437 0.00000 0.00000 -0.00767 -0.00767 2.02670 D58 0.00533 -0.00001 0.00000 -0.00811 -0.00811 -0.00278 D59 2.17013 -0.00001 0.00000 -0.00695 -0.00695 2.16318 D60 0.00488 -0.00001 0.00000 -0.00737 -0.00737 -0.00249 D61 -2.02415 -0.00002 0.00000 -0.00781 -0.00782 -2.03197 D62 -0.70234 0.00000 0.00000 -0.00136 -0.00136 -0.70370 D63 1.49594 -0.00003 0.00000 -0.00143 -0.00143 1.49451 D64 -2.72706 -0.00001 0.00000 -0.00094 -0.00094 -2.72801 D65 -1.25101 0.00000 0.00000 0.00602 0.00602 -1.24499 D66 1.37242 0.00004 0.00000 0.00852 0.00850 1.38092 D67 -3.07981 0.00001 0.00000 0.00976 0.00977 -3.07005 D68 0.00536 0.00000 0.00000 -0.00692 -0.00692 -0.00155 D69 -1.78733 0.00000 0.00000 -0.00614 -0.00614 -1.79347 D70 1.85762 -0.00003 0.00000 -0.00489 -0.00489 1.85273 D71 1.79572 0.00000 0.00000 -0.00558 -0.00558 1.79014 D72 2.64055 0.00005 0.00000 -0.00474 -0.00475 2.63580 D73 0.00303 0.00000 0.00000 -0.00480 -0.00480 -0.00177 D74 -2.63521 -0.00003 0.00000 -0.00355 -0.00355 -2.63876 D75 -1.85106 0.00002 0.00000 -0.00300 -0.00300 -1.85406 D76 -1.00624 0.00007 0.00000 -0.00217 -0.00217 -1.00841 D77 2.63943 0.00002 0.00000 -0.00222 -0.00222 2.63721 D78 0.00119 -0.00001 0.00000 -0.00097 -0.00097 0.00022 D79 1.20254 -0.00001 0.00000 0.00290 0.00290 1.20544 D80 -1.94268 0.00002 0.00000 0.00356 0.00357 -1.93911 D81 -0.45930 0.00000 0.00000 0.00298 0.00298 -0.45632 D82 2.67867 0.00002 0.00000 0.00364 0.00364 2.68231 D83 -3.12970 -0.00001 0.00000 0.00089 0.00088 -3.12881 D84 0.00827 0.00001 0.00000 0.00155 0.00155 0.00982 D85 -1.20566 0.00000 0.00000 -0.00027 -0.00028 -1.20594 D86 1.93797 0.00001 0.00000 0.00133 0.00133 1.93930 D87 -1.59815 0.00000 0.00000 0.00529 0.00529 -1.59286 D88 1.54548 0.00000 0.00000 0.00690 0.00690 1.55238 D89 3.12926 -0.00001 0.00000 -0.00151 -0.00151 3.12775 D90 -0.01029 0.00000 0.00000 0.00010 0.00010 -0.01019 D91 0.45761 -0.00003 0.00000 -0.00075 -0.00075 0.45687 D92 -2.68194 -0.00002 0.00000 0.00086 0.00086 -2.68108 D93 -0.01472 -0.00001 0.00000 -0.00148 -0.00148 -0.01620 D94 3.12402 0.00001 0.00000 -0.00096 -0.00096 3.12306 D95 0.01546 0.00001 0.00000 0.00087 0.00087 0.01633 D96 -3.12452 0.00002 0.00000 0.00214 0.00214 -3.12238 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.018583 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-1.825837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258969 -0.759461 0.228418 2 1 0 -1.997200 -1.192926 -0.461527 3 6 0 -0.783211 0.538679 0.029823 4 1 0 -1.141732 1.138821 -0.818794 5 6 0 -0.628788 -1.550544 1.187697 6 1 0 -0.845429 -2.629318 1.253060 7 6 0 0.294478 0.968937 0.803045 8 1 0 0.816386 1.909097 0.560859 9 6 0 -0.087230 -0.920744 2.424403 10 1 0 -0.920323 -0.898601 3.181837 11 1 0 0.722667 -1.563402 2.865416 12 6 0 0.429637 0.494485 2.209083 13 1 0 1.500125 0.568725 2.543482 14 1 0 -0.154433 1.204226 2.859782 15 6 0 1.195151 -1.696434 0.019006 16 1 0 0.665215 -2.304264 -0.718153 17 6 0 1.675852 -0.385718 -0.179362 18 1 0 1.584935 0.199262 -1.097688 19 8 0 2.137789 -3.439058 1.549110 20 8 0 3.651405 0.685140 0.923971 21 8 0 3.068321 -1.411887 1.426771 22 6 0 2.083534 -2.337527 1.026231 23 6 0 2.860876 -0.218720 0.705361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099501 0.000000 3 C 1.396765 2.171095 0.000000 4 H 2.171145 2.509285 1.099481 0.000000 5 C 1.393972 2.172645 2.393611 3.394378 0.000000 6 H 2.171928 2.515871 3.396525 4.310364 1.102251 7 C 2.393899 3.394788 1.394419 2.172998 2.710750 8 H 3.396884 4.310927 2.172270 2.516147 3.801391 9 C 2.494260 3.471406 2.889345 3.983982 1.489756 10 H 2.976025 3.810564 3.466953 4.495015 2.118163 11 H 3.395138 4.313175 3.837577 4.934713 2.154376 12 C 2.889084 3.983598 2.494419 3.471658 2.519055 13 H 3.838775 4.936069 3.396027 4.313851 3.295713 14 H 3.464121 4.491461 2.974387 3.809325 3.257244 15 C 2.635238 3.267344 2.984922 3.768501 2.171147 16 H 2.642896 2.896443 3.277153 3.889732 2.423799 17 C 2.986494 3.771275 2.635386 3.266783 2.921822 18 H 3.281082 3.895457 2.644730 2.897458 3.631168 19 O 4.523542 5.117216 5.163609 6.108944 3.369132 20 O 5.165505 6.111750 4.526231 5.120275 4.836103 21 O 4.537306 5.410464 4.537672 5.410473 3.707425 22 C 3.781419 4.491762 4.181341 5.088364 2.828799 23 C 4.182463 5.090344 3.782773 4.492976 3.766186 6 7 8 9 10 6 H 0.000000 7 C 3.801228 0.000000 8 H 4.882415 1.102245 0.000000 9 C 2.205931 2.519008 3.506753 0.000000 10 H 2.592522 3.259155 4.215312 1.126162 0.000000 11 H 2.488934 3.293852 4.168695 1.124026 1.800416 12 C 3.506838 1.490073 2.206206 1.521968 2.170099 13 H 4.170646 2.154733 2.488953 2.179999 2.901571 14 H 4.213678 2.118265 2.593141 2.170154 2.261014 15 C 2.560688 2.920639 3.665641 2.834101 3.887836 16 H 2.504673 3.628406 4.405807 3.515104 4.438439 17 C 3.666392 2.169887 2.559841 3.189719 4.277948 18 H 4.408349 2.422904 2.502994 4.056559 5.078972 19 O 3.105304 4.835786 5.596919 3.472571 4.297879 20 O 5.596021 3.371072 3.109221 4.336768 5.339185 21 O 4.102408 3.708310 4.104869 3.345742 4.387824 22 C 2.952189 3.766064 4.456013 2.945229 3.967405 23 C 4.455070 2.829571 2.954390 3.484145 4.570846 11 12 13 14 15 11 H 0.000000 12 C 2.179802 0.000000 13 H 2.292171 1.123957 0.000000 14 H 2.903291 1.126179 1.800408 0.000000 15 C 2.888423 3.191015 3.405427 4.278459 0.000000 16 H 3.659801 4.056748 4.425991 5.077690 1.092562 17 C 3.400908 2.834163 2.890626 3.887706 1.410107 18 H 4.422293 3.515196 3.660848 4.438121 2.234413 19 O 2.693198 4.338906 4.178243 5.341556 2.503302 20 O 4.171649 3.473853 2.695250 4.301304 3.538933 21 O 2.755857 3.347972 2.762083 4.391322 2.360410 22 C 2.415332 3.486374 3.329972 4.573228 1.488196 23 C 3.323543 2.946313 2.418759 3.969683 2.330099 16 17 18 19 20 16 H 0.000000 17 C 2.234391 0.000000 18 H 2.693988 1.092606 0.000000 19 O 2.932015 3.538911 4.533052 0.000000 20 O 4.533259 2.503376 2.931464 4.437437 0.000000 21 O 3.342447 2.360436 3.342024 2.233893 2.233902 22 C 2.248468 2.330068 3.345882 1.220540 3.406639 23 C 3.346163 1.488255 2.248048 3.406661 1.220529 21 22 23 21 O 0.000000 22 C 1.409626 0.000000 23 C 1.409650 2.279596 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306757 -0.699007 -0.662910 2 1 0 -2.915432 -1.256107 -1.389585 3 6 0 -2.306671 0.697757 -0.664686 4 1 0 -2.914480 1.253175 -1.393342 5 6 0 -1.371011 -1.355019 0.135330 6 1 0 -1.211604 -2.440845 0.032727 7 6 0 -1.370878 1.355730 0.132664 8 1 0 -1.212518 2.441569 0.028644 9 6 0 -0.965765 -0.759430 1.439333 10 1 0 -1.691625 -1.129275 2.216882 11 1 0 0.045666 -1.143225 1.744523 12 6 0 -0.967267 0.762538 1.438627 13 1 0 0.042455 1.148944 1.745924 14 1 0 -1.696009 1.131734 2.213809 15 6 0 0.292008 -0.704851 -1.099793 16 1 0 -0.067173 -1.346461 -1.907888 17 6 0 0.292590 0.705256 -1.099475 18 1 0 -0.064651 1.347527 -1.907965 19 8 0 1.885114 -2.219481 0.097885 20 8 0 1.887877 2.217955 0.097894 21 8 0 2.077469 -0.000887 0.274288 22 6 0 1.424758 -1.140263 -0.238386 23 6 0 1.425940 1.139332 -0.238081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201304 0.8805908 0.6752801 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 470.5423962545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001603 -0.000095 -0.001125 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) = -0.504192976845E-01 A.U. after 13 cycles NFock= 12 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 -0.000169477 0.000149625 -0.000245927 2 1 0.000008378 -0.000005241 -0.000020604 3 6 0.000107755 0.000087255 0.000013810 4 1 -0.000012889 0.000009135 0.000011442 5 6 0.000121927 -0.000232009 0.000278004 6 1 -0.000009081 -0.000013562 0.000005106 7 6 -0.000066274 0.000025782 0.000204554 8 1 0.000011614 -0.000017430 -0.000012375 9 6 0.000024077 -0.000049291 0.000035466 10 1 -0.000009882 -0.000009072 -0.000004033 11 1 -0.000001318 -0.000000170 0.000015588 12 6 -0.000024326 0.000112209 -0.000236182 13 1 0.000029250 -0.000030819 -0.000028914 14 1 0.000008800 0.000001506 -0.000011515 15 6 0.000075302 0.000049013 0.000023708 16 1 0.000015649 -0.000012055 0.000013226 17 6 0.000001782 -0.000060485 -0.000027731 18 1 -0.000021640 -0.000002541 0.000003515 19 8 -0.000011135 -0.000007138 -0.000003851 20 8 -0.000034069 0.000012823 0.000005788 21 8 -0.000029636 0.000031921 -0.000030161 22 6 -0.000018859 -0.000025633 -0.000023154 23 6 0.000004053 -0.000013822 0.000034239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278004 RMS 0.000078353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317181 RMS 0.000033471 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 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 --- -0.09762 0.00097 0.00313 0.00719 0.00851 Eigenvalues --- 0.01095 0.01175 0.01359 0.01655 0.01763 Eigenvalues --- 0.02133 0.02362 0.02512 0.02849 0.02990 Eigenvalues --- 0.03432 0.03551 0.03750 0.04048 0.04257 Eigenvalues --- 0.04417 0.04693 0.05027 0.05077 0.05571 Eigenvalues --- 0.06553 0.06764 0.07847 0.08627 0.08963 Eigenvalues --- 0.09911 0.10100 0.10796 0.11050 0.11616 Eigenvalues --- 0.13394 0.14113 0.15482 0.15782 0.22942 Eigenvalues --- 0.26935 0.28954 0.29343 0.33094 0.33259 Eigenvalues --- 0.34447 0.35462 0.36288 0.38836 0.39826 Eigenvalues --- 0.40087 0.40164 0.40253 0.40790 0.41277 Eigenvalues --- 0.42504 0.42861 0.44858 0.46104 0.56453 Eigenvalues --- 0.62028 0.96422 0.999261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53503 0.49975 0.16751 -0.16476 -0.15433 D9 R19 D72 D74 D35 1 -0.14478 -0.14065 -0.13846 -0.13698 -0.13000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00426 -0.00046 0.00002 -0.09762 2 R2 -0.04862 0.16751 0.00000 0.00097 3 R3 0.07034 -0.15433 -0.00002 0.00313 4 R4 -0.00425 0.00053 -0.00004 0.00719 5 R5 0.04967 -0.16476 0.00001 0.00851 6 R6 -0.00465 -0.00365 -0.00004 0.01095 7 R7 0.00345 -0.02824 0.00001 0.01175 8 R8 -0.21625 0.53503 -0.00002 0.01359 9 R9 -0.00465 0.00106 0.00000 0.01655 10 R10 0.02359 -0.05345 -0.00001 0.01763 11 R11 -0.23085 0.49975 0.00001 0.02133 12 R12 -0.00810 0.00532 -0.00002 0.02362 13 R13 -0.00779 0.00075 -0.00001 0.02512 14 R14 0.01015 0.01781 0.00002 0.02849 15 R15 0.00599 0.00435 -0.00001 0.02990 16 R16 -0.00810 0.00322 0.00000 0.03432 17 R17 0.12040 0.03798 0.00000 0.03551 18 R18 -0.00325 -0.01754 0.00001 0.03750 19 R19 0.05050 -0.14065 0.00002 0.04048 20 R20 0.00717 0.02330 0.00001 0.04257 21 R21 -0.00326 -0.02028 -0.00001 0.04417 22 R22 0.00493 0.02644 0.00000 0.04693 23 R23 0.00546 -0.00484 0.00001 0.05027 24 R24 0.00546 -0.00406 0.00001 0.05077 25 R25 0.00252 -0.01234 -0.00002 0.05571 26 R26 0.00842 -0.01460 0.00000 0.06553 27 A1 0.00703 -0.04325 0.00000 0.06764 28 A2 0.00553 0.02762 0.00001 0.07847 29 A3 -0.01013 0.01992 0.00000 0.08627 30 A4 0.01557 -0.04126 -0.00003 0.08963 31 A5 -0.02890 0.01306 -0.00002 0.09911 32 A6 0.01539 0.02900 -0.00001 0.10100 33 A7 -0.01428 0.01659 -0.00004 0.10796 34 A8 -0.04652 0.02699 -0.00002 0.11050 35 A9 0.06234 -0.02165 -0.00006 0.11616 36 A10 -0.00012 0.01094 0.00002 0.13394 37 A11 0.02392 -0.02606 0.00001 0.14113 38 A12 0.06785 -0.09164 -0.00003 0.15482 39 A13 -0.01339 0.01216 -0.00007 0.15782 40 A14 -0.02791 0.03410 0.00009 0.22942 41 A15 0.05792 -0.00855 -0.00017 0.26935 42 A16 -0.01426 -0.00523 0.00014 0.28954 43 A17 0.00629 -0.00003 -0.00003 0.29343 44 A18 0.07616 -0.09556 -0.00013 0.33094 45 A19 -0.01135 -0.01023 -0.00004 0.33259 46 A20 0.01910 0.00495 -0.00001 0.34447 47 A21 -0.01624 0.01497 0.00009 0.35462 48 A22 0.00340 0.00001 -0.00004 0.36288 49 A23 0.00604 -0.02570 -0.00013 0.38836 50 A24 -0.00006 0.01387 -0.00001 0.39826 51 A25 -0.02397 0.02710 0.00000 0.40087 52 A26 -0.01139 0.02306 -0.00002 0.40164 53 A27 0.02708 -0.03712 0.00000 0.40253 54 A28 0.01818 0.00757 0.00000 0.40790 55 A29 -0.00431 -0.02519 0.00000 0.41277 56 A30 -0.00421 0.00108 -0.00001 0.42504 57 A31 -0.06294 0.07316 -0.00001 0.42861 58 A32 0.14284 -0.09699 -0.00005 0.44858 59 A33 0.00533 -0.01778 0.00024 0.46104 60 A34 -0.00711 -0.01029 0.00012 0.56453 61 A35 -0.05704 0.03267 0.00003 0.62028 62 A36 -0.00685 0.01651 0.00001 0.96422 63 A37 -0.01338 0.01783 -0.00002 0.99926 64 A38 -0.00520 -0.00153 0.000001000.00000 65 A39 0.17051 -0.07808 0.000001000.00000 66 A40 -0.01501 -0.01800 0.000001000.00000 67 A41 0.02157 0.01629 0.000001000.00000 68 A42 0.11182 -0.09376 0.000001000.00000 69 A43 -0.02045 -0.00260 0.000001000.00000 70 A44 -0.04447 0.03462 0.000001000.00000 71 A45 -0.00503 0.00934 0.000001000.00000 72 A46 -0.03581 0.00804 0.000001000.00000 73 A47 -0.00277 -0.01994 0.000001000.00000 74 A48 -0.01912 0.01040 0.000001000.00000 75 A49 0.01403 -0.00564 0.000001000.00000 76 A50 0.00512 -0.00471 0.000001000.00000 77 A51 -0.01676 0.00746 0.000001000.00000 78 A52 0.00853 -0.00117 0.000001000.00000 79 A53 0.00822 -0.00622 0.000001000.00000 80 D1 -0.07796 0.00373 0.000001000.00000 81 D2 -0.09299 -0.00454 0.000001000.00000 82 D3 -0.06131 0.03507 0.000001000.00000 83 D4 -0.07634 0.02679 0.000001000.00000 84 D5 0.03303 0.03548 0.000001000.00000 85 D6 0.20456 -0.12045 0.000001000.00000 86 D7 0.09666 -0.00560 0.000001000.00000 87 D8 0.01617 0.01115 0.000001000.00000 88 D9 0.18770 -0.14478 0.000001000.00000 89 D10 0.07980 -0.02992 0.000001000.00000 90 D11 0.05890 -0.00145 0.000001000.00000 91 D12 -0.09975 0.11212 0.000001000.00000 92 D13 0.01846 0.00186 0.000001000.00000 93 D14 0.04381 -0.00266 0.000001000.00000 94 D15 -0.11483 0.11091 0.000001000.00000 95 D16 0.00337 0.00065 0.000001000.00000 96 D17 -0.12424 0.08239 0.000001000.00000 97 D18 -0.11659 0.07930 0.000001000.00000 98 D19 -0.11388 0.11243 0.000001000.00000 99 D20 0.04217 -0.06760 0.000001000.00000 100 D21 0.04982 -0.07070 0.000001000.00000 101 D22 0.05253 -0.03756 0.000001000.00000 102 D23 -0.02184 0.00854 0.000001000.00000 103 D24 -0.01419 0.00544 0.000001000.00000 104 D25 -0.01148 0.03858 0.000001000.00000 105 D26 0.02025 -0.00995 0.000001000.00000 106 D27 0.01629 -0.01711 0.000001000.00000 107 D28 0.00044 -0.00719 0.000001000.00000 108 D29 0.02042 -0.00059 0.000001000.00000 109 D30 0.01646 -0.00775 0.000001000.00000 110 D31 0.00062 0.00217 0.000001000.00000 111 D32 0.04303 -0.01823 0.000001000.00000 112 D33 0.03907 -0.02539 0.000001000.00000 113 D34 0.02322 -0.01547 0.000001000.00000 114 D35 0.16005 -0.13000 0.000001000.00000 115 D36 0.15749 -0.08221 0.000001000.00000 116 D37 0.16163 -0.08958 0.000001000.00000 117 D38 0.00891 -0.01810 0.000001000.00000 118 D39 0.00635 0.02970 0.000001000.00000 119 D40 0.01049 0.02233 0.000001000.00000 120 D41 0.05303 -0.07121 0.000001000.00000 121 D42 0.05048 -0.02342 0.000001000.00000 122 D43 0.05462 -0.03079 0.000001000.00000 123 D44 0.02170 0.00181 0.000001000.00000 124 D45 0.03962 0.00800 0.000001000.00000 125 D46 0.03483 -0.00065 0.000001000.00000 126 D47 0.02377 -0.00898 0.000001000.00000 127 D48 0.04170 -0.00280 0.000001000.00000 128 D49 0.03690 -0.01144 0.000001000.00000 129 D50 0.01851 0.01964 0.000001000.00000 130 D51 0.03644 0.02582 0.000001000.00000 131 D52 0.03164 0.01718 0.000001000.00000 132 D53 -0.04406 0.02196 0.000001000.00000 133 D54 -0.02550 -0.03413 0.000001000.00000 134 D55 -0.02824 -0.02516 0.000001000.00000 135 D56 -0.02336 0.04320 0.000001000.00000 136 D57 -0.00480 -0.01289 0.000001000.00000 137 D58 -0.00755 -0.00392 0.000001000.00000 138 D59 -0.03092 0.05017 0.000001000.00000 139 D60 -0.01236 -0.00592 0.000001000.00000 140 D61 -0.01510 0.00305 0.000001000.00000 141 D62 0.03749 -0.08354 0.000001000.00000 142 D63 0.01160 -0.02669 0.000001000.00000 143 D64 0.01364 -0.05200 0.000001000.00000 144 D65 0.04912 -0.00636 0.000001000.00000 145 D66 0.18258 -0.06078 0.000001000.00000 146 D67 0.06868 -0.00717 0.000001000.00000 147 D68 -0.03781 0.00744 0.000001000.00000 148 D69 -0.23837 0.09556 0.000001000.00000 149 D70 -0.05891 -0.00956 0.000001000.00000 150 D71 0.12851 -0.11997 0.000001000.00000 151 D72 0.12307 -0.13846 0.000001000.00000 152 D73 -0.07205 -0.03185 0.000001000.00000 153 D74 0.10740 -0.13698 0.000001000.00000 154 D75 -0.02644 0.01888 0.000001000.00000 155 D76 -0.03187 0.00039 0.000001000.00000 156 D77 -0.22700 0.10700 0.000001000.00000 157 D78 -0.04754 0.00188 0.000001000.00000 158 D79 -0.01423 -0.01763 0.000001000.00000 159 D80 -0.00339 0.00296 0.000001000.00000 160 D81 -0.17710 0.09947 0.000001000.00000 161 D82 -0.16626 0.12006 0.000001000.00000 162 D83 -0.01528 -0.03566 0.000001000.00000 163 D84 -0.00445 -0.01507 0.000001000.00000 164 D85 0.07091 0.02911 0.000001000.00000 165 D86 0.07173 0.00591 0.000001000.00000 166 D87 0.10766 0.04825 0.000001000.00000 167 D88 0.10848 0.02504 0.000001000.00000 168 D89 0.08405 0.03507 0.000001000.00000 169 D90 0.08487 0.01187 0.000001000.00000 170 D91 0.25514 -0.07217 0.000001000.00000 171 D92 0.25595 -0.09538 0.000001000.00000 172 D93 0.05768 0.02279 0.000001000.00000 173 D94 0.06618 0.03907 0.000001000.00000 174 D95 -0.08748 -0.02158 0.000001000.00000 175 D96 -0.08678 -0.03993 0.000001000.00000 RFO step: Lambda0=5.346367522D-09 Lambda=-1.11741417D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054359 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00001 0.00000 -0.00004 -0.00004 2.07772 R2 2.63950 0.00005 0.00000 0.00007 0.00007 2.63958 R3 2.63423 0.00032 0.00000 0.00115 0.00115 2.63538 R4 2.07772 0.00000 0.00000 0.00001 0.00001 2.07772 R5 2.63507 -0.00005 0.00000 -0.00014 -0.00014 2.63493 R6 2.08295 0.00002 0.00000 0.00000 0.00000 2.08295 R7 2.81523 0.00000 0.00000 0.00008 0.00008 2.81531 R8 4.10287 0.00002 0.00000 -0.00170 -0.00170 4.10117 R9 2.08294 -0.00001 0.00000 0.00000 0.00000 2.08294 R10 2.81583 -0.00013 0.00000 -0.00072 -0.00072 2.81511 R11 4.10049 0.00005 0.00000 0.00144 0.00144 4.10193 R12 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R13 2.12410 0.00001 0.00000 -0.00002 -0.00002 2.12408 R14 2.87610 0.00010 0.00000 0.00032 0.00032 2.87642 R15 2.12397 0.00002 0.00000 0.00011 0.00011 2.12408 R16 2.12817 -0.00001 0.00000 -0.00004 -0.00004 2.12813 R17 5.46249 -0.00007 0.00000 -0.00181 -0.00181 5.46069 R18 2.06464 -0.00001 0.00000 0.00007 0.00007 2.06471 R19 2.66472 -0.00001 0.00000 0.00005 0.00005 2.66477 R20 2.81228 -0.00004 0.00000 -0.00012 -0.00012 2.81217 R21 2.06473 0.00000 0.00000 -0.00005 -0.00005 2.06468 R22 2.81240 -0.00002 0.00000 -0.00006 -0.00006 2.81233 R23 2.30649 0.00000 0.00000 0.00001 0.00001 2.30649 R24 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R25 2.66381 0.00000 0.00000 0.00003 0.00003 2.66384 R26 2.66385 -0.00002 0.00000 -0.00003 -0.00003 2.66382 A1 2.10120 0.00003 0.00000 0.00011 0.00011 2.10131 A2 2.10788 0.00003 0.00000 -0.00014 -0.00014 2.10774 A3 2.06155 -0.00006 0.00000 -0.00004 -0.00004 2.06151 A4 2.10130 -0.00002 0.00000 -0.00005 -0.00005 2.10126 A5 2.06142 0.00003 0.00000 0.00011 0.00011 2.06153 A6 2.10782 -0.00002 0.00000 0.00001 0.00001 2.10784 A7 2.10293 0.00002 0.00000 -0.00011 -0.00011 2.10282 A8 2.08943 -0.00003 0.00000 -0.00034 -0.00034 2.08910 A9 1.61830 -0.00002 0.00000 -0.00025 -0.00025 1.61806 A10 2.02191 0.00002 0.00000 0.00009 0.00008 2.02200 A11 1.70245 0.00001 0.00000 0.00052 0.00052 1.70297 A12 1.74149 0.00000 0.00000 0.00064 0.00064 1.74213 A13 2.10284 -0.00003 0.00000 -0.00014 -0.00014 2.10269 A14 2.08874 0.00003 0.00000 0.00029 0.00029 2.08903 A15 1.61914 -0.00001 0.00000 -0.00057 -0.00057 1.61857 A16 2.02191 0.00000 0.00000 0.00033 0.00033 2.02224 A17 1.70276 0.00001 0.00000 -0.00017 -0.00017 1.70259 A18 1.74232 -0.00001 0.00000 -0.00048 -0.00048 1.74184 A19 1.87311 0.00000 0.00000 -0.00016 -0.00016 1.87295 A20 1.92402 0.00001 0.00000 0.00011 0.00011 1.92414 A21 1.98135 -0.00003 0.00000 -0.00011 -0.00011 1.98124 A22 1.85498 -0.00001 0.00000 0.00013 0.00013 1.85512 A23 1.90508 0.00002 0.00000 0.00015 0.00015 1.90523 A24 1.92033 0.00001 0.00000 -0.00011 -0.00011 1.92022 A25 1.98097 0.00006 0.00000 0.00035 0.00035 1.98132 A26 1.92421 0.00001 0.00000 -0.00005 -0.00005 1.92416 A27 1.87287 -0.00004 0.00000 0.00016 0.00016 1.87303 A28 1.92067 -0.00005 0.00000 -0.00055 -0.00055 1.92012 A29 1.90514 0.00000 0.00000 0.00011 0.00011 1.90525 A30 1.85503 0.00001 0.00000 -0.00003 -0.00003 1.85501 A31 1.32414 0.00000 0.00000 0.00066 0.00066 1.32481 A32 1.56389 0.00001 0.00000 0.00032 0.00032 1.56421 A33 1.87512 0.00001 0.00000 0.00017 0.00017 1.87529 A34 1.73769 -0.00003 0.00000 0.00021 0.00021 1.73790 A35 2.19883 0.00000 0.00000 -0.00018 -0.00018 2.19865 A36 2.10196 -0.00002 0.00000 -0.00031 -0.00031 2.10165 A37 1.86725 0.00002 0.00000 0.00011 0.00011 1.86736 A38 1.87505 0.00002 0.00000 0.00002 0.00002 1.87507 A39 1.56410 0.00000 0.00000 -0.00014 -0.00014 1.56397 A40 1.73930 -0.00004 0.00000 -0.00010 -0.00010 1.73920 A41 1.72509 0.00001 0.00000 -0.00012 -0.00012 1.72497 A42 2.22669 -0.00002 0.00000 0.00012 0.00012 2.22681 A43 0.99010 -0.00003 0.00000 -0.00017 -0.00017 0.98993 A44 2.19880 0.00001 0.00000 -0.00011 -0.00011 2.19869 A45 1.86723 -0.00001 0.00000 -0.00005 -0.00005 1.86719 A46 2.10114 0.00001 0.00000 0.00029 0.00029 2.10142 A47 1.88345 0.00001 0.00000 0.00011 0.00011 1.88356 A48 2.35359 0.00000 0.00000 -0.00008 -0.00008 2.35351 A49 1.90337 -0.00002 0.00000 -0.00013 -0.00013 1.90324 A50 2.02622 0.00003 0.00000 0.00020 0.00020 2.02643 A51 2.35364 -0.00002 0.00000 0.00000 0.00000 2.35364 A52 1.90332 0.00000 0.00000 -0.00003 -0.00003 1.90328 A53 2.02622 0.00003 0.00000 0.00004 0.00004 2.02626 D1 -0.00103 0.00001 0.00000 0.00116 0.00116 0.00013 D2 -2.97378 0.00000 0.00000 0.00066 0.00066 -2.97312 D3 2.97225 0.00000 0.00000 0.00067 0.00067 2.97292 D4 -0.00050 0.00000 0.00000 0.00018 0.00018 -0.00032 D5 0.02444 -0.00001 0.00000 -0.00161 -0.00161 0.02282 D6 -2.71083 -0.00002 0.00000 -0.00063 -0.00063 -2.71146 D7 1.77672 -0.00001 0.00000 -0.00117 -0.00117 1.77555 D8 -2.94817 0.00000 0.00000 -0.00115 -0.00115 -2.94932 D9 0.59975 -0.00002 0.00000 -0.00017 -0.00017 0.59958 D10 -1.19588 0.00000 0.00000 -0.00071 -0.00071 -1.19659 D11 2.95007 -0.00001 0.00000 -0.00103 -0.00103 2.94904 D12 -0.60006 0.00000 0.00000 0.00038 0.00038 -0.59968 D13 1.19691 -0.00001 0.00000 -0.00046 -0.00046 1.19645 D14 -0.02202 -0.00001 0.00000 -0.00152 -0.00152 -0.02354 D15 2.71104 0.00000 0.00000 -0.00011 -0.00011 2.71093 D16 -1.77518 -0.00001 0.00000 -0.00095 -0.00095 -1.77613 D17 1.53421 0.00002 0.00000 -0.00056 -0.00056 1.53365 D18 -2.73589 0.00002 0.00000 -0.00043 -0.00043 -2.73632 D19 -0.57245 0.00002 0.00000 -0.00057 -0.00057 -0.57301 D20 -1.21926 0.00000 0.00000 0.00042 0.00042 -1.21884 D21 0.79382 0.00000 0.00000 0.00054 0.00054 0.79436 D22 2.95726 0.00000 0.00000 0.00041 0.00041 2.95767 D23 -3.02370 -0.00002 0.00000 -0.00055 -0.00055 -3.02425 D24 -1.01061 -0.00002 0.00000 -0.00042 -0.00042 -1.01104 D25 1.15283 -0.00002 0.00000 -0.00056 -0.00056 1.15227 D26 -1.19399 -0.00002 0.00000 0.00005 0.00005 -1.19394 D27 1.03755 -0.00002 0.00000 0.00003 0.00003 1.03757 D28 2.98029 -0.00001 0.00000 0.00028 0.00028 2.98057 D29 0.92211 -0.00001 0.00000 -0.00003 -0.00003 0.92207 D30 -3.12954 0.00000 0.00000 -0.00006 -0.00006 -3.12960 D31 -1.18680 0.00001 0.00000 0.00020 0.00020 -1.18660 D32 2.98116 0.00002 0.00000 0.00035 0.00035 2.98151 D33 -1.07049 0.00002 0.00000 0.00033 0.00033 -1.07017 D34 0.87225 0.00003 0.00000 0.00058 0.00058 0.87283 D35 0.57565 0.00002 0.00000 -0.00104 -0.00104 0.57460 D36 2.73940 0.00001 0.00000 -0.00155 -0.00155 2.73785 D37 -1.53068 0.00000 0.00000 -0.00152 -0.00152 -1.53220 D38 -2.95618 0.00002 0.00000 0.00020 0.00020 -2.95599 D39 -0.79243 0.00001 0.00000 -0.00031 -0.00031 -0.79274 D40 1.22067 0.00000 0.00000 -0.00028 -0.00028 1.22040 D41 -1.15094 0.00002 0.00000 -0.00016 -0.00016 -1.15110 D42 1.01281 0.00001 0.00000 -0.00067 -0.00067 1.01215 D43 3.02591 0.00000 0.00000 -0.00064 -0.00064 3.02528 D44 -1.03471 -0.00005 0.00000 -0.00018 -0.00018 -1.03489 D45 1.19686 -0.00004 0.00000 -0.00035 -0.00035 1.19651 D46 -2.97806 -0.00003 0.00000 -0.00009 -0.00009 -2.97815 D47 3.13228 -0.00002 0.00000 0.00010 0.00010 3.13237 D48 -0.91934 0.00000 0.00000 -0.00008 -0.00008 -0.91941 D49 1.18893 0.00000 0.00000 0.00018 0.00018 1.18911 D50 1.07294 -0.00002 0.00000 -0.00009 -0.00009 1.07286 D51 -2.97867 -0.00001 0.00000 -0.00026 -0.00026 -2.97893 D52 -0.87040 0.00000 0.00000 0.00000 0.00000 -0.87040 D53 -0.00227 0.00001 0.00000 0.00123 0.00123 -0.00103 D54 -2.16794 -0.00001 0.00000 0.00146 0.00146 -2.16648 D55 2.08576 0.00001 0.00000 0.00175 0.00175 2.08751 D56 -2.09081 0.00002 0.00000 0.00140 0.00140 -2.08941 D57 2.02670 0.00000 0.00000 0.00164 0.00164 2.02833 D58 -0.00278 0.00001 0.00000 0.00192 0.00192 -0.00086 D59 2.16318 0.00001 0.00000 0.00122 0.00122 2.16440 D60 -0.00249 -0.00001 0.00000 0.00145 0.00145 -0.00104 D61 -2.03197 0.00001 0.00000 0.00173 0.00173 -2.03024 D62 -0.70370 -0.00003 0.00000 -0.00015 -0.00015 -0.70386 D63 1.49451 0.00002 0.00000 -0.00013 -0.00013 1.49438 D64 -2.72801 0.00000 0.00000 -0.00030 -0.00030 -2.72831 D65 -1.24499 -0.00003 0.00000 -0.00046 -0.00046 -1.24545 D66 1.38092 -0.00001 0.00000 -0.00071 -0.00071 1.38022 D67 -3.07005 -0.00001 0.00000 -0.00048 -0.00048 -3.07053 D68 -0.00155 0.00000 0.00000 -0.00006 -0.00006 -0.00162 D69 -1.79347 -0.00002 0.00000 0.00016 0.00016 -1.79331 D70 1.85273 -0.00003 0.00000 -0.00019 -0.00019 1.85254 D71 1.79014 0.00002 0.00000 0.00041 0.00041 1.79056 D72 2.63580 0.00001 0.00000 0.00049 0.00049 2.63629 D73 -0.00177 0.00000 0.00000 0.00064 0.00064 -0.00114 D74 -2.63876 -0.00001 0.00000 0.00029 0.00029 -2.63847 D75 -1.85406 0.00002 0.00000 -0.00042 -0.00042 -1.85448 D76 -1.00841 0.00001 0.00000 -0.00034 -0.00034 -1.00875 D77 2.63721 0.00000 0.00000 -0.00020 -0.00020 2.63701 D78 0.00022 -0.00001 0.00000 -0.00055 -0.00055 -0.00033 D79 1.20544 0.00000 0.00000 0.00002 0.00002 1.20547 D80 -1.93911 0.00001 0.00000 -0.00013 -0.00013 -1.93924 D81 -0.45632 0.00000 0.00000 -0.00042 -0.00042 -0.45674 D82 2.68231 0.00002 0.00000 -0.00057 -0.00057 2.68174 D83 -3.12881 0.00000 0.00000 0.00032 0.00032 -3.12849 D84 0.00982 0.00001 0.00000 0.00017 0.00017 0.00999 D85 -1.20594 0.00002 0.00000 0.00164 0.00164 -1.20430 D86 1.93930 0.00001 0.00000 0.00072 0.00072 1.94002 D87 -1.59286 0.00003 0.00000 0.00151 0.00151 -1.59135 D88 1.55238 0.00002 0.00000 0.00059 0.00059 1.55297 D89 3.12775 0.00001 0.00000 0.00168 0.00168 3.12943 D90 -0.01019 0.00001 0.00000 0.00076 0.00076 -0.00944 D91 0.45687 -0.00001 0.00000 0.00148 0.00148 0.45835 D92 -2.68108 -0.00001 0.00000 0.00056 0.00056 -2.68052 D93 -0.01620 -0.00001 0.00000 0.00031 0.00031 -0.01589 D94 3.12306 0.00000 0.00000 0.00018 0.00018 3.12324 D95 0.01633 0.00000 0.00000 -0.00065 -0.00065 0.01569 D96 -3.12238 0.00000 0.00000 -0.00137 -0.00137 -3.12375 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002427 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-5.560131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258521 -0.759503 0.227996 2 1 0 -1.995916 -1.193390 -0.462548 3 6 0 -0.783208 0.538915 0.029884 4 1 0 -1.142114 1.139281 -0.818416 5 6 0 -0.628114 -1.550830 1.187810 6 1 0 -0.845186 -2.629498 1.253491 7 6 0 0.294037 0.969494 0.803407 8 1 0 0.816077 1.909481 0.560836 9 6 0 -0.087309 -0.920524 2.424638 10 1 0 -0.920972 -0.898189 3.181432 11 1 0 0.722433 -1.562840 2.866409 12 6 0 0.429686 0.494778 2.208904 13 1 0 1.500496 0.568238 2.542638 14 1 0 -0.153473 1.204656 2.860235 15 6 0 1.194864 -1.696580 0.019276 16 1 0 0.665102 -2.304480 -0.718000 17 6 0 1.675646 -0.385901 -0.179335 18 1 0 1.584423 0.198927 -1.097697 19 8 0 2.137930 -3.439613 1.548500 20 8 0 3.650411 0.685443 0.924875 21 8 0 3.068549 -1.412307 1.426170 22 6 0 2.083563 -2.337911 1.025982 23 6 0 2.860656 -0.218882 0.705345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099482 0.000000 3 C 1.396803 2.171181 0.000000 4 H 2.171154 2.509377 1.099485 0.000000 5 C 1.394580 2.173091 2.394134 3.394972 0.000000 6 H 2.172411 2.516223 3.397042 4.310993 1.102252 7 C 2.393943 3.394789 1.394343 2.172940 2.711118 8 H 3.396795 4.310734 2.172113 2.515960 3.801649 9 C 2.494574 3.471754 2.889478 3.984069 1.489799 10 H 2.975896 3.810674 3.466483 4.494327 2.118073 11 H 3.395696 4.313684 3.837994 4.935173 2.154487 12 C 2.889163 3.983731 2.494231 3.471398 2.519144 13 H 3.838312 4.935521 3.395599 4.313486 3.294994 14 H 3.465218 4.492895 2.975007 3.809745 3.258066 15 C 2.634536 3.265951 2.985016 3.768993 2.170245 16 H 2.642383 2.894960 3.277473 3.890451 2.423325 17 C 2.985772 3.769962 2.635341 3.267167 2.921208 18 H 3.279997 3.893685 2.644372 2.897632 3.630497 19 O 4.523561 5.116494 5.164099 6.109603 3.368768 20 O 5.164409 6.110316 4.525423 5.119896 4.834856 21 O 4.537103 5.409619 4.537941 5.410957 3.706928 22 C 3.781227 4.490857 4.181711 5.088975 2.828229 23 C 4.181836 5.089197 3.782624 4.493176 3.765418 6 7 8 9 10 6 H 0.000000 7 C 3.801730 0.000000 8 H 4.882816 1.102244 0.000000 9 C 2.206027 2.519123 3.506963 0.000000 10 H 2.592321 3.258756 4.215195 1.126157 0.000000 11 H 2.489315 3.294270 4.169107 1.124017 1.800494 12 C 3.507023 1.489691 2.206085 1.522138 2.170356 13 H 4.170088 2.154408 2.488956 2.179784 2.902064 14 H 4.214360 2.118044 2.593075 2.170371 2.261455 15 C 2.560357 2.921353 3.666121 2.834078 3.887598 16 H 2.504672 3.629225 4.406324 3.515342 4.438339 17 C 3.666239 2.170650 2.560370 3.189750 4.277805 18 H 4.408069 2.423440 2.503415 4.056439 5.078544 19 O 3.105205 4.836871 5.597819 3.473487 4.299090 20 O 5.595285 3.370561 3.108737 4.335778 5.338303 21 O 4.102279 3.709275 4.105693 3.346375 4.388797 22 C 2.952008 3.767077 4.456817 2.945829 3.968122 23 C 4.454750 2.830086 2.954847 3.484073 4.570905 11 12 13 14 15 11 H 0.000000 12 C 2.179864 0.000000 13 H 2.291660 1.124014 0.000000 14 H 2.902806 1.126158 1.800418 0.000000 15 C 2.889159 3.190928 3.404433 4.278578 0.000000 16 H 3.660779 4.056851 4.425173 5.078175 1.092597 17 C 3.401523 2.834026 2.889671 3.887742 1.410133 18 H 4.422780 3.514905 3.659983 4.438130 2.234353 19 O 2.694957 4.339777 4.178218 5.342322 2.503210 20 O 4.171018 3.472485 2.693145 4.299387 3.538906 21 O 2.757029 3.348618 2.761857 4.391635 2.360265 22 C 2.416730 3.486939 3.329552 4.573685 1.488135 23 C 3.323916 2.946119 2.417693 3.969255 2.330052 16 17 18 19 20 16 H 0.000000 17 C 2.234347 0.000000 18 H 2.693765 1.092581 0.000000 19 O 2.931684 3.538965 4.532957 0.000000 20 O 4.533294 2.503349 2.931860 4.437634 0.000000 21 O 3.342154 2.360367 3.341946 2.234051 2.233924 22 C 2.248248 2.330134 3.345848 1.220544 3.406744 23 C 3.346056 1.488221 2.248176 3.406809 1.220537 21 22 23 21 O 0.000000 22 C 1.409642 0.000000 23 C 1.409635 2.279685 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305700 -0.701049 -0.663109 2 1 0 -2.912992 -1.259045 -1.390224 3 6 0 -2.307260 0.695752 -0.665045 4 1 0 -2.915905 1.250328 -1.393648 5 6 0 -1.369108 -1.356099 0.135990 6 1 0 -1.209195 -2.441936 0.034283 7 6 0 -1.372562 1.355014 0.132393 8 1 0 -1.214964 2.440872 0.027428 9 6 0 -0.965301 -0.759324 1.439945 10 1 0 -1.691546 -1.129320 2.217057 11 1 0 0.046241 -1.141958 1.746190 12 6 0 -0.968023 0.762810 1.438081 13 1 0 0.041861 1.149697 1.744449 14 1 0 -1.696254 1.132128 2.213655 15 6 0 0.292496 -0.705367 -1.099155 16 1 0 -0.065924 -1.347672 -1.907083 17 6 0 0.291958 0.704766 -1.099788 18 1 0 -0.066019 1.346093 -1.908668 19 8 0 1.887273 -2.218170 0.098415 20 8 0 1.885078 2.219463 0.097883 21 8 0 2.077788 0.000826 0.273752 22 6 0 1.425895 -1.139438 -0.238031 23 6 0 1.424871 1.140247 -0.238587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200160 0.8806563 0.6752922 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 470.5408286698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 0.000015 -0.000429 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196181752E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118209 -0.000061957 0.000134213 2 1 -0.000005460 0.000002664 0.000012132 3 6 -0.000052991 -0.000086922 0.000000573 4 1 0.000000873 -0.000001272 -0.000001541 5 6 -0.000084963 0.000155678 -0.000124841 6 1 0.000008367 0.000005912 -0.000017829 7 6 0.000027612 0.000001267 -0.000031660 8 1 0.000008713 0.000001020 0.000010207 9 6 -0.000012024 0.000028609 -0.000056149 10 1 0.000006950 0.000009401 0.000004439 11 1 -0.000003365 -0.000005409 -0.000003038 12 6 0.000032811 -0.000058317 0.000046041 13 1 0.000014975 0.000003976 -0.000012385 14 1 -0.000010397 -0.000005922 0.000001950 15 6 -0.000040908 0.000008504 -0.000022784 16 1 0.000021843 -0.000007550 0.000000415 17 6 0.000009364 -0.000009314 0.000005489 18 1 -0.000013370 0.000010666 0.000009981 19 8 0.000005927 0.000033170 0.000003251 20 8 -0.000005404 -0.000008652 -0.000013030 21 8 -0.000011670 -0.000020113 0.000024683 22 6 0.000029302 -0.000008473 0.000010458 23 6 -0.000044393 0.000013032 0.000019424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155678 RMS 0.000041138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193077 RMS 0.000019855 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09708 -0.00058 0.00241 0.00686 0.00839 Eigenvalues --- 0.01108 0.01162 0.01353 0.01656 0.01763 Eigenvalues --- 0.02134 0.02365 0.02506 0.02830 0.03001 Eigenvalues --- 0.03422 0.03551 0.03747 0.04037 0.04234 Eigenvalues --- 0.04420 0.04678 0.05023 0.05063 0.05568 Eigenvalues --- 0.06542 0.06747 0.07843 0.08630 0.08952 Eigenvalues --- 0.09911 0.10110 0.10815 0.11043 0.11596 Eigenvalues --- 0.13399 0.14089 0.15474 0.15887 0.22948 Eigenvalues --- 0.27064 0.29062 0.29379 0.33159 0.33297 Eigenvalues --- 0.34496 0.35533 0.36279 0.38978 0.39832 Eigenvalues --- 0.40092 0.40167 0.40264 0.40793 0.41277 Eigenvalues --- 0.42512 0.42865 0.44871 0.46458 0.56581 Eigenvalues --- 0.62122 0.96425 0.999841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53760 0.49781 0.16811 -0.16461 -0.15258 D9 R19 D72 D74 D35 1 -0.14397 -0.14065 -0.13973 -0.13929 -0.12930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00425 -0.00050 0.00000 -0.09708 2 R2 -0.04864 0.16811 -0.00001 -0.00058 3 R3 0.07025 -0.15258 -0.00001 0.00241 4 R4 -0.00425 0.00051 0.00001 0.00686 5 R5 0.04966 -0.16461 -0.00001 0.00839 6 R6 -0.00465 -0.00362 0.00001 0.01108 7 R7 0.00347 -0.02807 0.00000 0.01162 8 R8 -0.21612 0.53760 -0.00001 0.01353 9 R9 -0.00465 0.00107 0.00000 0.01656 10 R10 0.02361 -0.05316 0.00000 0.01763 11 R11 -0.23093 0.49781 0.00000 0.02134 12 R12 -0.00810 0.00537 0.00001 0.02365 13 R13 -0.00779 0.00066 0.00000 0.02506 14 R14 0.01013 0.01838 0.00000 0.02830 15 R15 0.00596 0.00399 0.00001 0.03001 16 R16 -0.00810 0.00320 -0.00001 0.03422 17 R17 0.12057 0.04082 0.00000 0.03551 18 R18 -0.00326 -0.01752 -0.00001 0.03747 19 R19 0.05052 -0.14065 0.00000 0.04037 20 R20 0.00719 0.02243 0.00000 0.04234 21 R21 -0.00326 -0.02016 0.00001 0.04420 22 R22 0.00493 0.02616 0.00001 0.04678 23 R23 0.00546 -0.00470 -0.00001 0.05023 24 R24 0.00546 -0.00417 0.00001 0.05063 25 R25 0.00252 -0.01250 -0.00001 0.05568 26 R26 0.00841 -0.01486 0.00000 0.06542 27 A1 0.00702 -0.04325 0.00001 0.06747 28 A2 0.00553 0.02784 -0.00002 0.07843 29 A3 -0.01011 0.01971 0.00002 0.08630 30 A4 0.01557 -0.04133 0.00001 0.08952 31 A5 -0.02891 0.01287 -0.00003 0.09911 32 A6 0.01539 0.02918 0.00002 0.10110 33 A7 -0.01433 0.01702 0.00002 0.10815 34 A8 -0.04650 0.02679 -0.00003 0.11043 35 A9 0.06236 -0.02220 -0.00001 0.11596 36 A10 -0.00022 0.01066 -0.00001 0.13399 37 A11 0.02388 -0.02552 -0.00005 0.14089 38 A12 0.06781 -0.09115 0.00000 0.15474 39 A13 -0.01331 0.01160 0.00006 0.15887 40 A14 -0.02785 0.03423 -0.00001 0.22948 41 A15 0.05796 -0.00869 0.00003 0.27064 42 A16 -0.01424 -0.00534 -0.00004 0.29062 43 A17 0.00629 0.00025 0.00004 0.29379 44 A18 0.07618 -0.09463 0.00003 0.33159 45 A19 -0.01134 -0.01105 0.00003 0.33297 46 A20 0.01908 0.00532 0.00000 0.34496 47 A21 -0.01621 0.01483 -0.00006 0.35533 48 A22 0.00339 0.00035 -0.00004 0.36279 49 A23 0.00603 -0.02553 0.00008 0.38978 50 A24 -0.00006 0.01396 0.00000 0.39832 51 A25 -0.02399 0.02718 -0.00001 0.40092 52 A26 -0.01143 0.02420 0.00001 0.40167 53 A27 0.02706 -0.03752 0.00001 0.40264 54 A28 0.01825 0.00650 -0.00002 0.40793 55 A29 -0.00431 -0.02451 -0.00001 0.41277 56 A30 -0.00421 0.00066 0.00000 0.42512 57 A31 -0.06302 0.07218 0.00000 0.42865 58 A32 0.14284 -0.09741 0.00003 0.44871 59 A33 0.00532 -0.01856 -0.00015 0.46458 60 A34 -0.00711 -0.01104 -0.00008 0.56581 61 A35 -0.05707 0.03318 -0.00009 0.62122 62 A36 -0.00688 0.01680 -0.00001 0.96425 63 A37 -0.01341 0.01810 -0.00003 0.99984 64 A38 -0.00519 -0.00067 0.000001000.00000 65 A39 0.17050 -0.07640 0.000001000.00000 66 A40 -0.01499 -0.01933 0.000001000.00000 67 A41 0.02157 0.01643 0.000001000.00000 68 A42 0.11183 -0.09228 0.000001000.00000 69 A43 -0.02046 -0.00364 0.000001000.00000 70 A44 -0.04442 0.03417 0.000001000.00000 71 A45 -0.00504 0.00920 0.000001000.00000 72 A46 -0.03581 0.00787 0.000001000.00000 73 A47 -0.00279 -0.01972 0.000001000.00000 74 A48 -0.01911 0.01056 0.000001000.00000 75 A49 0.01404 -0.00582 0.000001000.00000 76 A50 0.00510 -0.00469 0.000001000.00000 77 A51 -0.01675 0.00763 0.000001000.00000 78 A52 0.00852 -0.00134 0.000001000.00000 79 A53 0.00823 -0.00624 0.000001000.00000 80 D1 -0.07806 0.00249 0.000001000.00000 81 D2 -0.09306 -0.00531 0.000001000.00000 82 D3 -0.06138 0.03392 0.000001000.00000 83 D4 -0.07639 0.02612 0.000001000.00000 84 D5 0.03315 0.03573 0.000001000.00000 85 D6 0.20457 -0.11959 0.000001000.00000 86 D7 0.09674 -0.00497 0.000001000.00000 87 D8 0.01627 0.01135 0.000001000.00000 88 D9 0.18769 -0.14397 0.000001000.00000 89 D10 0.07986 -0.02935 0.000001000.00000 90 D11 0.05896 -0.00032 0.000001000.00000 91 D12 -0.09979 0.11214 0.000001000.00000 92 D13 0.01850 0.00285 0.000001000.00000 93 D14 0.04391 -0.00105 0.000001000.00000 94 D15 -0.11485 0.11141 0.000001000.00000 95 D16 0.00344 0.00213 0.000001000.00000 96 D17 -0.12417 0.08182 0.000001000.00000 97 D18 -0.11653 0.07887 0.000001000.00000 98 D19 -0.11383 0.11229 0.000001000.00000 99 D20 0.04215 -0.06777 0.000001000.00000 100 D21 0.04978 -0.07073 0.000001000.00000 101 D22 0.05249 -0.03731 0.000001000.00000 102 D23 -0.02182 0.00761 0.000001000.00000 103 D24 -0.01419 0.00465 0.000001000.00000 104 D25 -0.01148 0.03808 0.000001000.00000 105 D26 0.02027 -0.00992 0.000001000.00000 106 D27 0.01632 -0.01692 0.000001000.00000 107 D28 0.00043 -0.00726 0.000001000.00000 108 D29 0.02041 -0.00015 0.000001000.00000 109 D30 0.01647 -0.00716 0.000001000.00000 110 D31 0.00058 0.00251 0.000001000.00000 111 D32 0.04299 -0.01794 0.000001000.00000 112 D33 0.03905 -0.02494 0.000001000.00000 113 D34 0.02316 -0.01528 0.000001000.00000 114 D35 0.16017 -0.12930 0.000001000.00000 115 D36 0.15767 -0.08199 0.000001000.00000 116 D37 0.16178 -0.08948 0.000001000.00000 117 D38 0.00889 -0.01855 0.000001000.00000 118 D39 0.00638 0.02876 0.000001000.00000 119 D40 0.01049 0.02127 0.000001000.00000 120 D41 0.05305 -0.07090 0.000001000.00000 121 D42 0.05055 -0.02358 0.000001000.00000 122 D43 0.05466 -0.03108 0.000001000.00000 123 D44 0.02172 0.00134 0.000001000.00000 124 D45 0.03968 0.00791 0.000001000.00000 125 D46 0.03485 -0.00069 0.000001000.00000 126 D47 0.02375 -0.00890 0.000001000.00000 127 D48 0.04171 -0.00233 0.000001000.00000 128 D49 0.03688 -0.01093 0.000001000.00000 129 D50 0.01849 0.01951 0.000001000.00000 130 D51 0.03645 0.02607 0.000001000.00000 131 D52 0.03162 0.01747 0.000001000.00000 132 D53 -0.04415 0.02158 0.000001000.00000 133 D54 -0.02560 -0.03521 0.000001000.00000 134 D55 -0.02838 -0.02553 0.000001000.00000 135 D56 -0.02348 0.04382 0.000001000.00000 136 D57 -0.00493 -0.01297 0.000001000.00000 137 D58 -0.00771 -0.00329 0.000001000.00000 138 D59 -0.03101 0.05023 0.000001000.00000 139 D60 -0.01246 -0.00656 0.000001000.00000 140 D61 -0.01525 0.00312 0.000001000.00000 141 D62 0.03745 -0.08265 0.000001000.00000 142 D63 0.01157 -0.02569 0.000001000.00000 143 D64 0.01364 -0.05099 0.000001000.00000 144 D65 0.04912 -0.00793 0.000001000.00000 145 D66 0.18262 -0.06052 0.000001000.00000 146 D67 0.06870 -0.00849 0.000001000.00000 147 D68 -0.03781 0.00724 0.000001000.00000 148 D69 -0.23837 0.09264 0.000001000.00000 149 D70 -0.05890 -0.01096 0.000001000.00000 150 D71 0.12845 -0.12109 0.000001000.00000 151 D72 0.12304 -0.13973 0.000001000.00000 152 D73 -0.07210 -0.03569 0.000001000.00000 153 D74 0.10737 -0.13929 0.000001000.00000 154 D75 -0.02641 0.01973 0.000001000.00000 155 D76 -0.03182 0.00110 0.000001000.00000 156 D77 -0.22697 0.10513 0.000001000.00000 157 D78 -0.04749 0.00153 0.000001000.00000 158 D79 -0.01422 -0.01696 0.000001000.00000 159 D80 -0.00337 0.00380 0.000001000.00000 160 D81 -0.17706 0.10099 0.000001000.00000 161 D82 -0.16621 0.12175 0.000001000.00000 162 D83 -0.01531 -0.03605 0.000001000.00000 163 D84 -0.00446 -0.01529 0.000001000.00000 164 D85 0.07078 0.03183 0.000001000.00000 165 D86 0.07167 0.00709 0.000001000.00000 166 D87 0.10753 0.05053 0.000001000.00000 167 D88 0.10842 0.02580 0.000001000.00000 168 D89 0.08391 0.03742 0.000001000.00000 169 D90 0.08480 0.01269 0.000001000.00000 170 D91 0.25503 -0.06833 0.000001000.00000 171 D92 0.25592 -0.09306 0.000001000.00000 172 D93 0.05765 0.02353 0.000001000.00000 173 D94 0.06616 0.03995 0.000001000.00000 174 D95 -0.08743 -0.02252 0.000001000.00000 175 D96 -0.08668 -0.04207 0.000001000.00000 RFO step: Lambda0=8.581017841D-12 Lambda=-5.79447935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04852146 RMS(Int)= 0.00265085 Iteration 2 RMS(Cart)= 0.00318144 RMS(Int)= 0.00058807 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00058806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 -0.00001 0.00000 0.00034 0.00034 2.07805 R2 2.63958 -0.00006 0.00000 -0.00695 -0.00677 2.63280 R3 2.63538 -0.00019 0.00000 -0.01928 -0.01913 2.61624 R4 2.07772 0.00000 0.00000 0.00056 0.00056 2.07829 R5 2.63493 0.00002 0.00000 -0.00076 -0.00073 2.63419 R6 2.08295 -0.00001 0.00000 0.00097 0.00097 2.08393 R7 2.81531 -0.00003 0.00000 0.00037 0.00095 2.81626 R8 4.10117 -0.00001 0.00000 -0.07591 -0.07585 4.02532 R9 2.08294 0.00000 0.00000 -0.00067 -0.00067 2.08226 R10 2.81511 0.00001 0.00000 0.00625 0.00649 2.82160 R11 4.10193 -0.00004 0.00000 0.06344 0.06381 4.16575 R12 2.12813 0.00000 0.00000 0.00074 0.00074 2.12887 R13 2.12408 0.00000 0.00000 -0.00057 -0.00057 2.12352 R14 2.87642 -0.00006 0.00000 -0.00850 -0.00843 2.86800 R15 2.12408 0.00000 0.00000 0.00272 0.00369 2.12777 R16 2.12813 0.00000 0.00000 -0.00204 -0.00204 2.12609 R17 5.46069 -0.00002 0.00000 -0.22134 -0.22261 5.23807 R18 2.06471 -0.00001 0.00000 0.00117 0.00117 2.06587 R19 2.66477 -0.00003 0.00000 0.00199 0.00195 2.66672 R20 2.81217 0.00003 0.00000 0.01175 0.01174 2.82390 R21 2.06468 0.00000 0.00000 -0.00175 -0.00175 2.06293 R22 2.81233 -0.00003 0.00000 -0.00388 -0.00376 2.80857 R23 2.30649 -0.00003 0.00000 -0.00157 -0.00157 2.30493 R24 2.30648 -0.00001 0.00000 0.00132 0.00132 2.30780 R25 2.66384 -0.00002 0.00000 -0.00433 -0.00452 2.65932 R26 2.66382 0.00001 0.00000 0.00336 0.00326 2.66708 A1 2.10131 -0.00001 0.00000 -0.00063 -0.00037 2.10094 A2 2.10774 -0.00002 0.00000 0.00283 0.00300 2.11073 A3 2.06151 0.00003 0.00000 -0.00319 -0.00356 2.05794 A4 2.10126 0.00000 0.00000 0.00113 0.00138 2.10264 A5 2.06153 -0.00001 0.00000 0.00710 0.00656 2.06809 A6 2.10784 0.00001 0.00000 -0.00530 -0.00514 2.10270 A7 2.10282 -0.00001 0.00000 0.00106 0.00097 2.10379 A8 2.08910 0.00001 0.00000 -0.01114 -0.01229 2.07681 A9 1.61806 0.00002 0.00000 0.00594 0.00639 1.62444 A10 2.02200 0.00000 0.00000 -0.00584 -0.00559 2.01641 A11 1.70297 -0.00001 0.00000 0.00050 0.00055 1.70351 A12 1.74213 -0.00001 0.00000 0.03445 0.03425 1.77639 A13 2.10269 0.00002 0.00000 0.00093 0.00084 2.10353 A14 2.08903 -0.00002 0.00000 0.02128 0.01979 2.10882 A15 1.61857 0.00000 0.00000 -0.01745 -0.01713 1.60144 A16 2.02224 -0.00001 0.00000 -0.00221 -0.00214 2.02010 A17 1.70259 0.00000 0.00000 0.01089 0.01118 1.71377 A18 1.74184 0.00000 0.00000 -0.04410 -0.04419 1.69765 A19 1.87295 0.00000 0.00000 -0.00925 -0.00868 1.86427 A20 1.92414 -0.00001 0.00000 -0.00293 -0.00181 1.92232 A21 1.98124 0.00002 0.00000 0.00633 0.00352 1.98476 A22 1.85512 0.00000 0.00000 0.01074 0.01032 1.86544 A23 1.90523 -0.00001 0.00000 -0.00773 -0.00662 1.89862 A24 1.92022 0.00000 0.00000 0.00280 0.00334 1.92356 A25 1.98132 -0.00003 0.00000 -0.00682 -0.01023 1.97109 A26 1.92416 0.00000 0.00000 -0.01774 -0.01661 1.90755 A27 1.87303 0.00001 0.00000 0.01948 0.02062 1.89365 A28 1.92012 0.00003 0.00000 0.00645 0.00748 1.92760 A29 1.90525 0.00000 0.00000 0.00340 0.00448 1.90974 A30 1.85501 0.00000 0.00000 -0.00410 -0.00502 1.84999 A31 1.32481 -0.00001 0.00000 0.08025 0.08033 1.40514 A32 1.56421 0.00001 0.00000 0.01610 0.01678 1.58099 A33 1.87529 -0.00002 0.00000 0.01367 0.01310 1.88838 A34 1.73790 0.00001 0.00000 0.00520 0.00512 1.74302 A35 2.19865 0.00000 0.00000 -0.00810 -0.00829 2.19037 A36 2.10165 0.00001 0.00000 -0.00294 -0.00340 2.09825 A37 1.86736 -0.00001 0.00000 -0.00704 -0.00712 1.86024 A38 1.87507 0.00000 0.00000 -0.01508 -0.01521 1.85986 A39 1.56397 0.00000 0.00000 -0.01759 -0.01736 1.54660 A40 1.73920 -0.00002 0.00000 0.01429 0.01403 1.75323 A41 1.72497 0.00000 0.00000 -0.02667 -0.02754 1.69743 A42 2.22681 0.00001 0.00000 0.01577 0.01588 2.24269 A43 0.98993 -0.00003 0.00000 -0.00630 -0.00497 0.98496 A44 2.19869 -0.00001 0.00000 0.00430 0.00437 2.20306 A45 1.86719 0.00001 0.00000 0.00431 0.00409 1.87127 A46 2.10142 0.00001 0.00000 0.00199 0.00196 2.10339 A47 1.88356 -0.00001 0.00000 -0.00145 -0.00171 1.88185 A48 2.35351 0.00002 0.00000 -0.00197 -0.00193 2.35158 A49 1.90324 0.00000 0.00000 0.00348 0.00340 1.90664 A50 2.02643 -0.00002 0.00000 -0.00150 -0.00146 2.02496 A51 2.35364 -0.00001 0.00000 0.00150 0.00140 2.35503 A52 1.90328 0.00001 0.00000 0.00119 0.00127 1.90456 A53 2.02626 0.00000 0.00000 -0.00265 -0.00277 2.02349 D1 0.00013 0.00000 0.00000 0.03808 0.03809 0.03821 D2 -2.97312 0.00000 0.00000 0.01911 0.01866 -2.95446 D3 2.97292 0.00000 0.00000 0.03182 0.03231 3.00523 D4 -0.00032 0.00000 0.00000 0.01285 0.01288 0.01255 D5 0.02282 0.00000 0.00000 -0.03741 -0.03765 -0.01483 D6 -2.71146 0.00001 0.00000 0.00862 0.00830 -2.70317 D7 1.77555 0.00001 0.00000 -0.03306 -0.03296 1.74259 D8 -2.94932 0.00000 0.00000 -0.03078 -0.03149 -2.98081 D9 0.59958 0.00000 0.00000 0.01525 0.01446 0.61403 D10 -1.19659 0.00000 0.00000 -0.02643 -0.02680 -1.22340 D11 2.94904 0.00000 0.00000 -0.01666 -0.01606 2.93298 D12 -0.59968 0.00000 0.00000 0.03899 0.04000 -0.55968 D13 1.19645 0.00000 0.00000 -0.01896 -0.01888 1.17758 D14 -0.02354 0.00000 0.00000 -0.03636 -0.03614 -0.05969 D15 2.71093 0.00000 0.00000 0.01930 0.01991 2.73084 D16 -1.77613 0.00000 0.00000 -0.03866 -0.03896 -1.81509 D17 1.53365 -0.00001 0.00000 -0.11529 -0.11552 1.41814 D18 -2.73632 -0.00001 0.00000 -0.10922 -0.10904 -2.84536 D19 -0.57301 -0.00001 0.00000 -0.10313 -0.10344 -0.67645 D20 -1.21884 -0.00001 0.00000 -0.07296 -0.07340 -1.29225 D21 0.79436 -0.00001 0.00000 -0.06689 -0.06692 0.72744 D22 2.95767 -0.00001 0.00000 -0.06079 -0.06132 2.89635 D23 -3.02425 0.00001 0.00000 -0.09040 -0.09087 -3.11512 D24 -1.01104 0.00001 0.00000 -0.08433 -0.08439 -1.09543 D25 1.15227 0.00001 0.00000 -0.07824 -0.07879 1.07348 D26 -1.19394 0.00000 0.00000 -0.00511 -0.00536 -1.19930 D27 1.03757 0.00000 0.00000 -0.00427 -0.00415 1.03342 D28 2.98057 -0.00001 0.00000 -0.00571 -0.00579 2.97478 D29 0.92207 0.00000 0.00000 -0.00288 -0.00311 0.91897 D30 -3.12960 0.00000 0.00000 -0.00203 -0.00190 -3.13150 D31 -1.18660 -0.00001 0.00000 -0.00347 -0.00354 -1.19014 D32 2.98151 -0.00002 0.00000 -0.00048 -0.00016 2.98135 D33 -1.07017 -0.00002 0.00000 0.00037 0.00105 -1.06911 D34 0.87283 -0.00002 0.00000 -0.00107 -0.00059 0.87225 D35 0.57460 -0.00002 0.00000 -0.12711 -0.12708 0.44752 D36 2.73785 -0.00001 0.00000 -0.13736 -0.13721 2.60064 D37 -1.53220 0.00000 0.00000 -0.14062 -0.14058 -1.67278 D38 -2.95599 -0.00001 0.00000 -0.07355 -0.07321 -3.02920 D39 -0.79274 0.00000 0.00000 -0.08380 -0.08334 -0.87608 D40 1.22040 0.00001 0.00000 -0.08705 -0.08671 1.13369 D41 -1.15110 -0.00001 0.00000 -0.08547 -0.08449 -1.23559 D42 1.01215 0.00000 0.00000 -0.09573 -0.09462 0.91753 D43 3.02528 0.00000 0.00000 -0.09898 -0.09798 2.92729 D44 -1.03489 0.00002 0.00000 -0.00497 -0.00541 -1.04030 D45 1.19651 0.00002 0.00000 -0.01080 -0.01054 1.18597 D46 -2.97815 0.00002 0.00000 -0.01084 -0.01073 -2.98888 D47 3.13237 0.00000 0.00000 -0.00419 -0.00453 3.12784 D48 -0.91941 0.00000 0.00000 -0.01002 -0.00966 -0.92908 D49 1.18911 0.00000 0.00000 -0.01006 -0.00986 1.17926 D50 1.07286 0.00001 0.00000 0.00590 0.00536 1.07822 D51 -2.97893 0.00000 0.00000 0.00006 0.00023 -2.97870 D52 -0.87040 0.00001 0.00000 0.00002 0.00004 -0.87036 D53 -0.00103 0.00000 0.00000 0.14643 0.14618 0.14514 D54 -2.16648 0.00000 0.00000 0.16979 0.16964 -1.99684 D55 2.08751 -0.00001 0.00000 0.16910 0.16881 2.25632 D56 -2.08941 0.00000 0.00000 0.15946 0.15949 -1.92992 D57 2.02833 0.00000 0.00000 0.18281 0.18296 2.21129 D58 -0.00086 -0.00001 0.00000 0.18213 0.18213 0.18126 D59 2.16440 0.00000 0.00000 0.14939 0.14899 2.31339 D60 -0.00104 0.00000 0.00000 0.17274 0.17245 0.17140 D61 -2.03024 -0.00001 0.00000 0.17206 0.17162 -1.85862 D62 -0.70386 0.00000 0.00000 0.01390 0.01564 -0.68821 D63 1.49438 -0.00002 0.00000 -0.00295 -0.00391 1.49046 D64 -2.72831 -0.00001 0.00000 0.00214 0.00248 -2.72583 D65 -1.24545 0.00000 0.00000 -0.03509 -0.03467 -1.28012 D66 1.38022 0.00001 0.00000 -0.04863 -0.04946 1.33076 D67 -3.07053 0.00000 0.00000 -0.05733 -0.05752 -3.12804 D68 -0.00162 0.00001 0.00000 0.01343 0.01347 0.01185 D69 -1.79331 0.00001 0.00000 0.04698 0.04668 -1.74663 D70 1.85254 -0.00001 0.00000 0.02514 0.02466 1.87719 D71 1.79056 0.00001 0.00000 0.04201 0.04233 1.83288 D72 2.63629 0.00002 0.00000 0.06736 0.06641 2.70269 D73 -0.00114 0.00001 0.00000 0.07556 0.07554 0.07441 D74 -2.63847 -0.00001 0.00000 0.05372 0.05352 -2.58496 D75 -1.85448 0.00002 0.00000 0.00491 0.00536 -1.84912 D76 -1.00875 0.00002 0.00000 0.03026 0.02944 -0.97931 D77 2.63701 0.00001 0.00000 0.03846 0.03858 2.67559 D78 -0.00033 -0.00001 0.00000 0.01662 0.01655 0.01622 D79 1.20547 0.00001 0.00000 -0.05132 -0.05080 1.15467 D80 -1.93924 0.00002 0.00000 -0.04482 -0.04423 -1.98347 D81 -0.45674 -0.00001 0.00000 -0.07283 -0.07293 -0.52967 D82 2.68174 0.00001 0.00000 -0.06633 -0.06636 2.61538 D83 -3.12849 -0.00001 0.00000 -0.03652 -0.03670 3.11799 D84 0.00999 0.00001 0.00000 -0.03002 -0.03013 -0.02014 D85 -1.20430 0.00000 0.00000 0.01140 0.01137 -1.19293 D86 1.94002 0.00000 0.00000 -0.00748 -0.00765 1.93237 D87 -1.59135 -0.00001 0.00000 -0.01693 -0.01747 -1.60882 D88 1.55297 0.00000 0.00000 -0.03581 -0.03649 1.51648 D89 3.12943 0.00000 0.00000 0.02084 0.02109 -3.13267 D90 -0.00944 0.00000 0.00000 0.00196 0.00206 -0.00737 D91 0.45835 -0.00001 0.00000 -0.00029 -0.00021 0.45814 D92 -2.68052 -0.00001 0.00000 -0.01917 -0.01924 -2.69976 D93 -0.01589 0.00000 0.00000 0.03119 0.03142 0.01553 D94 3.12324 0.00001 0.00000 0.03632 0.03662 -3.12333 D95 0.01569 0.00000 0.00000 -0.02080 -0.02103 -0.00535 D96 -3.12375 0.00000 0.00000 -0.03571 -0.03601 3.12342 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.267884 0.001800 NO RMS Displacement 0.048461 0.001200 NO Predicted change in Energy=-1.686478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240937 -0.778382 0.213122 2 1 0 -1.950689 -1.223092 -0.499432 3 6 0 -0.797622 0.531220 0.041437 4 1 0 -1.179773 1.145309 -0.787041 5 6 0 -0.608203 -1.556950 1.167164 6 1 0 -0.817161 -2.637479 1.237080 7 6 0 0.264093 0.981884 0.824236 8 1 0 0.769613 1.932072 0.588127 9 6 0 -0.128139 -0.913007 2.422502 10 1 0 -1.019631 -0.826112 3.105733 11 1 0 0.615243 -1.578784 2.939091 12 6 0 0.462979 0.468929 2.212307 13 1 0 1.562626 0.467281 2.454340 14 1 0 -0.011715 1.192200 2.931572 15 6 0 1.189258 -1.690333 0.031955 16 1 0 0.685288 -2.310488 -0.714059 17 6 0 1.673544 -0.382219 -0.181812 18 1 0 1.554854 0.208968 -1.091822 19 8 0 2.126873 -3.399878 1.608288 20 8 0 3.660352 0.698211 0.890312 21 8 0 3.096301 -1.401846 1.402896 22 6 0 2.087975 -2.317125 1.048078 23 6 0 2.873929 -0.211612 0.677757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099659 0.000000 3 C 1.393220 2.167883 0.000000 4 H 2.169021 2.507261 1.099781 0.000000 5 C 1.384455 2.165934 2.379831 3.383461 0.000000 6 H 2.164329 2.510149 3.386828 4.305582 1.102767 7 C 2.395227 3.394006 1.393955 2.169716 2.706323 8 H 3.395511 4.305565 2.171976 2.512008 3.795647 9 C 2.477459 3.457679 2.864171 3.955220 1.490302 10 H 2.901457 3.744553 3.358802 4.366444 2.112214 11 H 3.393664 4.305109 3.852883 4.952456 2.153375 12 C 2.907895 4.005279 2.511110 3.486002 2.518718 13 H 3.799302 4.891372 3.375938 4.299654 3.235249 14 H 3.575492 4.622234 3.067152 3.898030 3.320657 15 C 2.601984 3.218688 2.980449 3.784696 2.130107 16 H 2.630087 2.859523 3.293191 3.927635 2.404151 17 C 2.967679 3.734035 2.644026 3.292577 2.899328 18 H 3.239473 3.832826 2.631020 2.906511 3.591699 19 O 4.490086 5.080098 5.144048 6.109847 3.327404 20 O 5.163482 6.091517 4.541146 5.142005 4.835594 21 O 4.540474 5.396565 4.555541 5.437705 3.715236 22 C 3.761188 4.461222 4.177687 5.102380 2.803824 23 C 4.179621 5.068117 3.799604 4.518779 3.764930 6 7 8 9 10 6 H 0.000000 7 C 3.799914 0.000000 8 H 4.880552 1.101887 0.000000 9 C 2.203129 2.509764 3.502195 0.000000 10 H 2.610347 3.181514 4.140931 1.126549 0.000000 11 H 2.463627 3.339602 4.228117 1.123717 1.807512 12 C 3.498514 1.493125 2.207436 1.517679 2.161822 13 H 4.096907 2.146682 2.501447 2.182864 2.960613 14 H 4.264562 2.135689 2.578685 2.169010 2.262700 15 C 2.524902 2.936730 3.688800 2.838043 3.882548 16 H 2.484194 3.658343 4.438707 3.528829 4.438574 17 C 3.647337 2.204419 2.601123 3.210958 4.272960 18 H 4.376357 2.436132 2.531387 4.054845 5.031782 19 O 3.063721 4.825405 5.595764 3.454353 4.332102 20 O 5.594212 3.408726 3.157547 4.392756 5.397583 21 O 4.107246 3.746788 4.146365 3.416954 4.491327 22 C 2.928851 3.776256 4.472729 2.961714 4.014260 23 C 4.452170 2.873523 3.005256 3.542387 4.629524 11 12 13 14 15 11 H 0.000000 12 C 2.178193 0.000000 13 H 2.306274 1.125969 0.000000 14 H 2.841035 1.125076 1.797722 0.000000 15 C 2.965363 3.153383 3.265372 4.261350 0.000000 16 H 3.726366 4.042054 4.304008 5.103456 1.093214 17 C 3.505967 2.814557 2.771868 3.874539 1.411166 18 H 4.508568 3.489562 3.555567 4.428157 2.236935 19 O 2.715225 4.254533 3.998637 5.235630 2.507288 20 O 4.319131 3.467483 2.626779 4.230230 3.542348 21 O 2.923499 3.330064 2.636538 4.327318 2.366330 22 C 2.507991 3.429014 3.163302 4.502400 1.494345 23 C 3.476270 2.937799 2.310122 3.921392 2.332765 16 17 18 19 20 16 H 0.000000 17 C 2.231179 0.000000 18 H 2.691934 1.091654 0.000000 19 O 2.942488 3.537829 4.543300 0.000000 20 O 4.525184 2.502836 2.932804 4.434116 0.000000 21 O 3.334684 2.361181 3.345804 2.230271 2.234086 22 C 2.252266 2.329859 3.353287 1.219715 3.404337 23 C 3.336553 1.486233 2.246833 3.404265 1.221237 21 22 23 21 O 0.000000 22 C 1.407249 0.000000 23 C 1.411359 2.277727 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302772 -0.643823 -0.691488 2 1 0 -2.897419 -1.170048 -1.452233 3 6 0 -2.300245 0.748373 -0.638130 4 1 0 -2.920160 1.334244 -1.332379 5 6 0 -1.384307 -1.323987 0.089864 6 1 0 -1.243706 -2.411271 -0.029050 7 6 0 -1.368042 1.380683 0.183023 8 1 0 -1.201173 2.467201 0.106953 9 6 0 -1.023810 -0.772069 1.426437 10 1 0 -1.838967 -1.084276 2.138589 11 1 0 -0.071418 -1.241183 1.794708 12 6 0 -0.906669 0.740887 1.450784 13 1 0 0.156073 1.049774 1.658088 14 1 0 -1.519853 1.149929 2.300775 15 6 0 0.266416 -0.694486 -1.100178 16 1 0 -0.081920 -1.313858 -1.930934 17 6 0 0.304751 0.716120 -1.089606 18 1 0 -0.065157 1.377452 -1.875428 19 8 0 1.812120 -2.247937 0.118052 20 8 0 1.943665 2.184203 0.103240 21 8 0 2.098417 -0.039878 0.246959 22 6 0 1.395354 -1.158319 -0.237957 23 6 0 1.461005 1.118445 -0.246931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234258 0.8804933 0.6756364 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 470.7258155024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.006417 -0.000523 0.011178 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493880262970E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.006973620 0.003944008 -0.009124770 2 1 -0.000662945 0.000145346 -0.000110939 3 6 0.001088857 0.007379271 0.001010692 4 1 0.000505156 -0.000270901 -0.000504272 5 6 0.003513083 -0.008980418 0.009328909 6 1 0.000200814 -0.000573100 0.000049214 7 6 0.001243412 -0.002243153 0.000953281 8 1 -0.000223388 -0.000016437 -0.000064767 9 6 0.000346821 -0.001990520 0.002494069 10 1 0.000273409 -0.000850596 0.000720676 11 1 0.000256296 0.000265380 -0.000200113 12 6 0.000950871 0.002658452 -0.004335105 13 1 -0.001490338 0.000212415 0.002051594 14 1 -0.000690522 0.000272513 -0.000894225 15 6 0.004394850 -0.000021372 0.001809973 16 1 -0.000209483 -0.000370038 0.000251718 17 6 -0.000326187 0.000157901 -0.000437268 18 1 0.000227384 -0.000142856 -0.000270778 19 8 -0.000237327 -0.001895227 0.000261375 20 8 -0.000208171 -0.001210104 -0.000973851 21 8 -0.000842536 0.001543385 -0.000591236 22 6 -0.001476881 0.000802225 -0.001966732 23 6 0.000340446 0.001183826 0.000542552 ------------------------------------------------------------------- Cartesian Forces: Max 0.009328909 RMS 0.002640004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012782043 RMS 0.001242959 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 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 --- -0.09736 0.00092 0.00353 0.00735 0.00815 Eigenvalues --- 0.01124 0.01163 0.01348 0.01658 0.01768 Eigenvalues --- 0.02140 0.02368 0.02505 0.02830 0.03012 Eigenvalues --- 0.03424 0.03562 0.03752 0.04045 0.04252 Eigenvalues --- 0.04432 0.04697 0.05037 0.05058 0.05571 Eigenvalues --- 0.06536 0.06748 0.07845 0.08652 0.09019 Eigenvalues --- 0.09910 0.10095 0.10821 0.11053 0.11611 Eigenvalues --- 0.13476 0.14161 0.15509 0.16060 0.22992 Eigenvalues --- 0.27163 0.29193 0.29425 0.33323 0.33577 Eigenvalues --- 0.34705 0.35770 0.36339 0.39069 0.39836 Eigenvalues --- 0.40098 0.40171 0.40279 0.40800 0.41278 Eigenvalues --- 0.42562 0.42894 0.44908 0.46741 0.56705 Eigenvalues --- 0.62228 0.96443 0.999751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53899 0.49705 0.16872 -0.16464 -0.15243 D72 D9 R19 D74 D35 1 -0.14368 -0.14253 -0.14183 -0.13984 -0.12877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00360 -0.00052 -0.00055 -0.09736 2 R2 -0.04945 0.16872 0.00051 0.00092 3 R3 0.06873 -0.15243 0.00159 0.00353 4 R4 -0.00362 0.00050 -0.00145 0.00735 5 R5 0.04814 -0.16464 -0.00029 0.00815 6 R6 -0.00398 -0.00359 0.00081 0.01124 7 R7 0.00187 -0.02664 -0.00007 0.01163 8 R8 -0.20327 0.53899 -0.00012 0.01348 9 R9 -0.00388 0.00110 0.00003 0.01658 10 R10 0.01988 -0.05040 0.00025 0.01768 11 R11 -0.22678 0.49705 0.00011 0.02140 12 R12 -0.00687 0.00537 -0.00015 0.02368 13 R13 -0.00653 0.00060 0.00021 0.02505 14 R14 0.01073 0.01866 -0.00017 0.02830 15 R15 0.00401 0.00719 -0.00016 0.03012 16 R16 -0.00669 0.00324 0.00042 0.03424 17 R17 0.15895 0.03818 0.00010 0.03562 18 R18 -0.00282 -0.01744 0.00046 0.03752 19 R19 0.05123 -0.14183 0.00011 0.04045 20 R20 0.00586 0.02171 -0.00070 0.04252 21 R21 -0.00263 -0.02020 -0.00031 0.04432 22 R22 0.00438 0.02646 -0.00025 0.04697 23 R23 0.00470 -0.00470 -0.00085 0.05037 24 R24 0.00452 -0.00417 -0.00001 0.05058 25 R25 0.00127 -0.01209 -0.00012 0.05571 26 R26 0.00620 -0.01432 0.00018 0.06536 27 A1 0.00685 -0.04291 0.00003 0.06748 28 A2 0.00475 0.02833 0.00098 0.07845 29 A3 -0.00943 0.01906 -0.00095 0.08652 30 A4 0.01418 -0.04118 -0.00131 0.09019 31 A5 -0.02762 0.01262 0.00064 0.09910 32 A6 0.01490 0.02906 -0.00029 0.10095 33 A7 -0.01619 0.01939 -0.00066 0.10821 34 A8 -0.04683 0.02897 0.00047 0.11053 35 A9 0.06208 -0.02375 0.00011 0.11611 36 A10 -0.00277 0.01280 0.00018 0.13476 37 A11 0.02244 -0.02646 0.00111 0.14161 38 A12 0.06509 -0.09009 -0.00075 0.15509 39 A13 -0.01169 0.01028 -0.00295 0.16060 40 A14 -0.02401 0.03006 0.00175 0.22992 41 A15 0.05714 -0.00809 -0.00284 0.27163 42 A16 -0.01178 -0.00617 0.00199 0.29193 43 A17 0.00147 0.00042 -0.00253 0.29425 44 A18 0.08081 -0.09311 -0.00380 0.33323 45 A19 -0.01075 -0.01144 -0.00239 0.33577 46 A20 0.01846 0.00456 -0.00093 0.34705 47 A21 -0.01502 0.01625 0.00215 0.35770 48 A22 0.00218 0.00081 0.00016 0.36339 49 A23 0.00601 -0.02655 -0.00518 0.39069 50 A24 -0.00034 0.01401 -0.00002 0.39836 51 A25 -0.01950 0.02271 0.00003 0.40098 52 A26 -0.01343 0.03194 -0.00071 0.40171 53 A27 0.02405 -0.03726 -0.00092 0.40279 54 A28 0.01881 0.00469 0.00014 0.40800 55 A29 -0.00511 -0.02321 0.00024 0.41278 56 A30 -0.00368 -0.00127 -0.00050 0.42562 57 A31 -0.07266 0.07259 0.00017 0.42894 58 A32 0.14434 -0.09706 -0.00173 0.44908 59 A33 0.00396 -0.01821 0.00966 0.46741 60 A34 -0.01034 -0.01359 0.00703 0.56705 61 A35 -0.05828 0.03510 0.00465 0.62228 62 A36 -0.00985 0.01972 0.00201 0.96443 63 A37 -0.01348 0.01920 -0.00037 0.99975 64 A38 -0.00440 -0.00110 0.000001000.00000 65 A39 0.17086 -0.07406 0.000001000.00000 66 A40 -0.01835 -0.02008 0.000001000.00000 67 A41 0.02438 0.01827 0.000001000.00000 68 A42 0.10948 -0.09501 0.000001000.00000 69 A43 -0.02388 -0.00091 0.000001000.00000 70 A44 -0.04065 0.03247 0.000001000.00000 71 A45 -0.00538 0.00889 0.000001000.00000 72 A46 -0.03444 0.00703 0.000001000.00000 73 A47 -0.00254 -0.01957 0.000001000.00000 74 A48 -0.01692 0.01097 0.000001000.00000 75 A49 0.01352 -0.00706 0.000001000.00000 76 A50 0.00338 -0.00396 0.000001000.00000 77 A51 -0.01461 0.00761 0.000001000.00000 78 A52 0.00792 -0.00176 0.000001000.00000 79 A53 0.00671 -0.00614 0.000001000.00000 80 D1 -0.08002 0.00227 0.000001000.00000 81 D2 -0.09222 -0.00416 0.000001000.00000 82 D3 -0.06572 0.03391 0.000001000.00000 83 D4 -0.07792 0.02747 0.000001000.00000 84 D5 0.03308 0.03680 0.000001000.00000 85 D6 0.19712 -0.11819 0.000001000.00000 86 D7 0.09461 -0.00551 0.000001000.00000 87 D8 0.01849 0.01245 0.000001000.00000 88 D9 0.18253 -0.14253 0.000001000.00000 89 D10 0.08002 -0.02986 0.000001000.00000 90 D11 0.05519 0.00015 0.000001000.00000 91 D12 -0.10589 0.11320 0.000001000.00000 92 D13 0.02053 0.00310 0.000001000.00000 93 D14 0.04306 -0.00008 0.000001000.00000 94 D15 -0.11802 0.11297 0.000001000.00000 95 D16 0.00840 0.00287 0.000001000.00000 96 D17 -0.10993 0.08215 0.000001000.00000 97 D18 -0.10385 0.07912 0.000001000.00000 98 D19 -0.10103 0.11327 0.000001000.00000 99 D20 0.04880 -0.06670 0.000001000.00000 100 D21 0.05488 -0.06973 0.000001000.00000 101 D22 0.05770 -0.03558 0.000001000.00000 102 D23 -0.01186 0.00891 0.000001000.00000 103 D24 -0.00578 0.00588 0.000001000.00000 104 D25 -0.00297 0.04003 0.000001000.00000 105 D26 0.01912 -0.00837 0.000001000.00000 106 D27 0.01816 -0.01635 0.000001000.00000 107 D28 0.00025 -0.00669 0.000001000.00000 108 D29 0.01760 0.00308 0.000001000.00000 109 D30 0.01664 -0.00490 0.000001000.00000 110 D31 -0.00127 0.00476 0.000001000.00000 111 D32 0.03871 -0.01528 0.000001000.00000 112 D33 0.03775 -0.02326 0.000001000.00000 113 D34 0.01985 -0.01360 0.000001000.00000 114 D35 0.17314 -0.12877 0.000001000.00000 115 D36 0.17391 -0.08332 0.000001000.00000 116 D37 0.17545 -0.08805 0.000001000.00000 117 D38 0.01954 -0.01812 0.000001000.00000 118 D39 0.02031 0.02733 0.000001000.00000 119 D40 0.02185 0.02261 0.000001000.00000 120 D41 0.06067 -0.06784 0.000001000.00000 121 D42 0.06144 -0.02239 0.000001000.00000 122 D43 0.06298 -0.02712 0.000001000.00000 123 D44 0.02261 0.00129 0.000001000.00000 124 D45 0.03949 0.00916 0.000001000.00000 125 D46 0.03708 -0.00015 0.000001000.00000 126 D47 0.02365 -0.00772 0.000001000.00000 127 D48 0.04053 0.00015 0.000001000.00000 128 D49 0.03812 -0.00916 0.000001000.00000 129 D50 0.01705 0.01984 0.000001000.00000 130 D51 0.03393 0.02770 0.000001000.00000 131 D52 0.03152 0.01840 0.000001000.00000 132 D53 -0.06074 0.02217 0.000001000.00000 133 D54 -0.04330 -0.03907 0.000001000.00000 134 D55 -0.04669 -0.02654 0.000001000.00000 135 D56 -0.04185 0.04465 0.000001000.00000 136 D57 -0.02441 -0.01659 0.000001000.00000 137 D58 -0.02779 -0.00406 0.000001000.00000 138 D59 -0.04779 0.05125 0.000001000.00000 139 D60 -0.03035 -0.00999 0.000001000.00000 140 D61 -0.03374 0.00254 0.000001000.00000 141 D62 0.02954 -0.07782 0.000001000.00000 142 D63 0.00833 -0.02351 0.000001000.00000 143 D64 0.01004 -0.04940 0.000001000.00000 144 D65 0.05147 -0.00516 0.000001000.00000 145 D66 0.18752 -0.05849 0.000001000.00000 146 D67 0.07252 -0.00395 0.000001000.00000 147 D68 -0.03778 0.00571 0.000001000.00000 148 D69 -0.24115 0.08970 0.000001000.00000 149 D70 -0.06237 -0.01369 0.000001000.00000 150 D71 0.12768 -0.12044 0.000001000.00000 151 D72 0.12086 -0.14368 0.000001000.00000 152 D73 -0.07569 -0.03645 0.000001000.00000 153 D74 0.10309 -0.13984 0.000001000.00000 154 D75 -0.02190 0.02021 0.000001000.00000 155 D76 -0.02872 -0.00303 0.000001000.00000 156 D77 -0.22527 0.10420 0.000001000.00000 157 D78 -0.04649 0.00081 0.000001000.00000 158 D79 -0.00654 -0.01642 0.000001000.00000 159 D80 0.00264 0.00431 0.000001000.00000 160 D81 -0.16853 0.10180 0.000001000.00000 161 D82 -0.15935 0.12253 0.000001000.00000 162 D83 -0.01051 -0.03563 0.000001000.00000 163 D84 -0.00133 -0.01489 0.000001000.00000 164 D85 0.06395 0.03105 0.000001000.00000 165 D86 0.06586 0.00674 0.000001000.00000 166 D87 0.10380 0.05398 0.000001000.00000 167 D88 0.10571 0.02968 0.000001000.00000 168 D89 0.07787 0.03753 0.000001000.00000 169 D90 0.07978 0.01323 0.000001000.00000 170 D91 0.24709 -0.06716 0.000001000.00000 171 D92 0.24900 -0.09147 0.000001000.00000 172 D93 0.05131 0.02261 0.000001000.00000 173 D94 0.05862 0.03897 0.000001000.00000 174 D95 -0.08015 -0.02260 0.000001000.00000 175 D96 -0.07887 -0.04159 0.000001000.00000 RFO step: Lambda0=3.135280331D-06 Lambda=-1.61161669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02493250 RMS(Int)= 0.00052862 Iteration 2 RMS(Cart)= 0.00055373 RMS(Int)= 0.00019179 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 0.00044 0.00000 -0.00069 -0.00069 2.07737 R2 2.63280 0.00383 0.00000 0.00894 0.00888 2.64169 R3 2.61624 0.01278 0.00000 0.02421 0.02420 2.64044 R4 2.07829 0.00005 0.00000 -0.00028 -0.00028 2.07800 R5 2.63419 -0.00081 0.00000 -0.00208 -0.00212 2.63207 R6 2.08393 0.00053 0.00000 -0.00127 -0.00127 2.08265 R7 2.81626 0.00132 0.00000 -0.00019 0.00003 2.81629 R8 4.02532 0.00139 0.00000 0.05496 0.05502 4.08034 R9 2.08226 -0.00010 0.00000 0.00079 0.00079 2.08305 R10 2.82160 -0.00078 0.00000 -0.00828 -0.00803 2.81357 R11 4.16575 0.00115 0.00000 -0.04124 -0.04112 4.12463 R12 2.12887 0.00016 0.00000 -0.00023 -0.00023 2.12864 R13 2.12352 -0.00008 0.00000 -0.00009 -0.00009 2.12342 R14 2.86800 0.00361 0.00000 0.00918 0.00916 2.87716 R15 2.12777 -0.00080 0.00000 -0.00362 -0.00329 2.12448 R16 2.12609 -0.00011 0.00000 0.00161 0.00161 2.12770 R17 5.23807 -0.00012 0.00000 0.13173 0.13124 5.36931 R18 2.06587 0.00013 0.00000 -0.00039 -0.00039 2.06548 R19 2.66672 0.00118 0.00000 -0.00228 -0.00219 2.66452 R20 2.82390 -0.00242 0.00000 -0.01125 -0.01126 2.81264 R21 2.06293 0.00012 0.00000 0.00107 0.00107 2.06400 R22 2.80857 -0.00079 0.00000 0.00037 0.00038 2.80896 R23 2.30493 0.00179 0.00000 0.00217 0.00217 2.30710 R24 2.30780 -0.00121 0.00000 -0.00202 -0.00202 2.30578 R25 2.65932 0.00041 0.00000 0.00428 0.00427 2.66359 R26 2.66708 -0.00078 0.00000 -0.00178 -0.00178 2.66530 A1 2.10094 0.00069 0.00000 0.00088 0.00092 2.10186 A2 2.11073 0.00122 0.00000 -0.00160 -0.00158 2.10915 A3 2.05794 -0.00197 0.00000 0.00177 0.00172 2.05966 A4 2.10264 -0.00033 0.00000 -0.00316 -0.00314 2.09950 A5 2.06809 0.00055 0.00000 -0.00409 -0.00422 2.06387 A6 2.10270 -0.00028 0.00000 0.00454 0.00450 2.10719 A7 2.10379 0.00066 0.00000 0.00121 0.00112 2.10491 A8 2.07681 -0.00097 0.00000 0.00349 0.00320 2.08001 A9 1.62444 -0.00052 0.00000 0.00012 0.00015 1.62459 A10 2.01641 0.00043 0.00000 0.00763 0.00753 2.02394 A11 1.70351 0.00024 0.00000 -0.00430 -0.00415 1.69936 A12 1.77639 0.00003 0.00000 -0.02459 -0.02463 1.75176 A13 2.10353 -0.00137 0.00000 -0.00161 -0.00177 2.10175 A14 2.10882 0.00097 0.00000 -0.01153 -0.01209 2.09674 A15 1.60144 0.00094 0.00000 0.01249 0.01263 1.61407 A16 2.02010 0.00015 0.00000 0.00084 0.00079 2.02090 A17 1.71377 0.00022 0.00000 -0.00494 -0.00485 1.70893 A18 1.69765 -0.00044 0.00000 0.02839 0.02836 1.72601 A19 1.86427 0.00007 0.00000 0.00377 0.00384 1.86811 A20 1.92232 0.00074 0.00000 0.00471 0.00506 1.92738 A21 1.98476 -0.00118 0.00000 -0.00420 -0.00488 1.97988 A22 1.86544 -0.00039 0.00000 -0.00742 -0.00752 1.85792 A23 1.89862 0.00074 0.00000 0.00525 0.00571 1.90433 A24 1.92356 0.00007 0.00000 -0.00218 -0.00222 1.92134 A25 1.97109 0.00207 0.00000 0.01274 0.01181 1.98291 A26 1.90755 0.00038 0.00000 0.01354 0.01401 1.92156 A27 1.89365 -0.00121 0.00000 -0.01599 -0.01569 1.87796 A28 1.92760 -0.00152 0.00000 -0.00922 -0.00927 1.91833 A29 1.90974 0.00009 0.00000 -0.00393 -0.00347 1.90627 A30 1.84999 0.00007 0.00000 0.00200 0.00174 1.85173 A31 1.40514 -0.00009 0.00000 -0.04752 -0.04749 1.35764 A32 1.58099 0.00007 0.00000 -0.01976 -0.01955 1.56144 A33 1.88838 0.00055 0.00000 -0.00470 -0.00485 1.88353 A34 1.74302 -0.00081 0.00000 0.00099 0.00096 1.74398 A35 2.19037 -0.00012 0.00000 0.00524 0.00507 2.19544 A36 2.09825 -0.00057 0.00000 0.00182 0.00167 2.09991 A37 1.86024 0.00071 0.00000 0.00653 0.00648 1.86672 A38 1.85986 0.00053 0.00000 0.00795 0.00772 1.86759 A39 1.54660 -0.00019 0.00000 0.01312 0.01330 1.55990 A40 1.75323 0.00010 0.00000 -0.01559 -0.01564 1.73758 A41 1.69743 -0.00010 0.00000 -0.00225 -0.00235 1.69508 A42 2.24269 -0.00027 0.00000 0.00548 0.00539 2.24808 A43 0.98496 0.00040 0.00000 0.00314 0.00344 0.98840 A44 2.20306 0.00052 0.00000 -0.00133 -0.00132 2.20173 A45 1.87127 -0.00052 0.00000 -0.00266 -0.00269 1.86859 A46 2.10339 -0.00019 0.00000 0.00031 0.00032 2.10371 A47 1.88185 0.00069 0.00000 0.00190 0.00180 1.88365 A48 2.35158 -0.00039 0.00000 0.00117 0.00121 2.35279 A49 1.90664 -0.00062 0.00000 -0.00374 -0.00382 1.90283 A50 2.02496 0.00101 0.00000 0.00257 0.00261 2.02757 A51 2.35503 0.00009 0.00000 0.00022 0.00020 2.35524 A52 1.90456 -0.00026 0.00000 -0.00170 -0.00179 1.90277 A53 2.02349 0.00017 0.00000 0.00170 0.00168 2.02518 D1 0.03821 -0.00029 0.00000 -0.02724 -0.02718 0.01103 D2 -2.95446 0.00018 0.00000 -0.00717 -0.00732 -2.96177 D3 3.00523 -0.00056 0.00000 -0.02073 -0.02047 2.98476 D4 0.01255 -0.00010 0.00000 -0.00066 -0.00060 0.01195 D5 -0.01483 0.00031 0.00000 0.03228 0.03217 0.01734 D6 -2.70317 -0.00010 0.00000 -0.00027 -0.00032 -2.70348 D7 1.74259 0.00038 0.00000 0.02751 0.02757 1.77016 D8 -2.98081 0.00064 0.00000 0.02547 0.02515 -2.95566 D9 0.61403 0.00024 0.00000 -0.00708 -0.00733 0.60671 D10 -1.22340 0.00071 0.00000 0.02070 0.02056 -1.20284 D11 2.93298 0.00018 0.00000 0.01138 0.01158 2.94456 D12 -0.55968 -0.00063 0.00000 -0.02956 -0.02918 -0.58886 D13 1.17758 -0.00045 0.00000 0.00982 0.00986 1.18744 D14 -0.05969 0.00064 0.00000 0.03213 0.03222 -0.02747 D15 2.73084 -0.00017 0.00000 -0.00882 -0.00854 2.72230 D16 -1.81509 0.00001 0.00000 0.03056 0.03050 -1.78459 D17 1.41814 0.00073 0.00000 0.05811 0.05798 1.47612 D18 -2.84536 0.00068 0.00000 0.05384 0.05381 -2.79155 D19 -0.67645 0.00048 0.00000 0.05151 0.05119 -0.62526 D20 -1.29225 0.00027 0.00000 0.02872 0.02853 -1.26371 D21 0.72744 0.00022 0.00000 0.02444 0.02436 0.75180 D22 2.89635 0.00001 0.00000 0.02212 0.02175 2.91809 D23 -3.11512 -0.00017 0.00000 0.04457 0.04435 -3.07077 D24 -1.09543 -0.00022 0.00000 0.04030 0.04018 -1.05525 D25 1.07348 -0.00043 0.00000 0.03797 0.03756 1.11104 D26 -1.19930 -0.00071 0.00000 -0.01758 -0.01766 -1.21696 D27 1.03342 -0.00065 0.00000 -0.02154 -0.02147 1.01195 D28 2.97478 -0.00004 0.00000 -0.01543 -0.01549 2.95929 D29 0.91897 -0.00009 0.00000 -0.01694 -0.01708 0.90188 D30 -3.13150 -0.00004 0.00000 -0.02091 -0.02090 3.13079 D31 -1.19014 0.00057 0.00000 -0.01479 -0.01491 -1.20505 D32 2.98135 0.00044 0.00000 -0.01669 -0.01664 2.96471 D33 -1.06911 0.00049 0.00000 -0.02065 -0.02046 -1.08957 D34 0.87225 0.00110 0.00000 -0.01454 -0.01447 0.85777 D35 0.44752 0.00168 0.00000 0.07156 0.07162 0.51914 D36 2.60064 0.00145 0.00000 0.07853 0.07855 2.67919 D37 -1.67278 0.00107 0.00000 0.07944 0.07941 -1.59336 D38 -3.02920 0.00061 0.00000 0.03215 0.03233 -2.99686 D39 -0.87608 0.00037 0.00000 0.03912 0.03927 -0.83681 D40 1.13369 -0.00001 0.00000 0.04003 0.04013 1.17382 D41 -1.23559 0.00066 0.00000 0.04161 0.04200 -1.19359 D42 0.91753 0.00042 0.00000 0.04858 0.04893 0.96646 D43 2.92729 0.00005 0.00000 0.04949 0.04979 2.97709 D44 -1.04030 -0.00178 0.00000 -0.01800 -0.01829 -1.05858 D45 1.18597 -0.00119 0.00000 -0.01316 -0.01317 1.17279 D46 -2.98888 -0.00141 0.00000 -0.01148 -0.01159 -3.00047 D47 3.12784 -0.00058 0.00000 -0.01809 -0.01823 3.10961 D48 -0.92908 0.00001 0.00000 -0.01325 -0.01312 -0.94220 D49 1.17926 -0.00022 0.00000 -0.01157 -0.01153 1.16773 D50 1.07822 -0.00069 0.00000 -0.02437 -0.02455 1.05367 D51 -2.97870 -0.00010 0.00000 -0.01952 -0.01944 -2.99814 D52 -0.87036 -0.00032 0.00000 -0.01785 -0.01785 -0.88821 D53 0.14514 -0.00013 0.00000 -0.07393 -0.07405 0.07110 D54 -1.99684 -0.00098 0.00000 -0.09380 -0.09387 -2.09071 D55 2.25632 -0.00023 0.00000 -0.08858 -0.08867 2.16766 D56 -1.92992 0.00002 0.00000 -0.07966 -0.07974 -2.00965 D57 2.21129 -0.00083 0.00000 -0.09953 -0.09956 2.11173 D58 0.18126 -0.00008 0.00000 -0.09431 -0.09436 0.08691 D59 2.31339 0.00003 0.00000 -0.07253 -0.07272 2.24067 D60 0.17140 -0.00082 0.00000 -0.09241 -0.09255 0.07886 D61 -1.85862 -0.00007 0.00000 -0.08719 -0.08734 -1.94596 D62 -0.68821 -0.00057 0.00000 -0.00531 -0.00497 -0.69318 D63 1.49046 0.00128 0.00000 0.01398 0.01348 1.50394 D64 -2.72583 0.00062 0.00000 0.00559 0.00550 -2.72033 D65 -1.28012 -0.00068 0.00000 0.00001 0.00004 -1.28008 D66 1.33076 -0.00022 0.00000 0.00207 0.00180 1.33256 D67 -3.12804 -0.00009 0.00000 0.00191 0.00193 -3.12611 D68 0.01185 -0.00041 0.00000 0.01544 0.01547 0.02732 D69 -1.74663 -0.00081 0.00000 -0.00761 -0.00772 -1.75434 D70 1.87719 -0.00029 0.00000 0.00015 -0.00001 1.87719 D71 1.83288 0.00007 0.00000 -0.01205 -0.01194 1.82094 D72 2.70269 -0.00023 0.00000 -0.03011 -0.03048 2.67221 D73 0.07441 -0.00033 0.00000 -0.03510 -0.03513 0.03928 D74 -2.58496 0.00019 0.00000 -0.02734 -0.02742 -2.61237 D75 -1.84912 -0.00003 0.00000 0.01343 0.01360 -1.83552 D76 -0.97931 -0.00033 0.00000 -0.00463 -0.00495 -0.98426 D77 2.67559 -0.00043 0.00000 -0.00963 -0.00959 2.66600 D78 0.01622 0.00009 0.00000 -0.00186 -0.00188 0.01434 D79 1.15467 -0.00025 0.00000 0.02082 0.02096 1.17563 D80 -1.98347 -0.00039 0.00000 0.01910 0.01924 -1.96422 D81 -0.52967 0.00029 0.00000 0.04314 0.04309 -0.48658 D82 2.61538 0.00016 0.00000 0.04142 0.04137 2.65675 D83 3.11799 0.00025 0.00000 0.01813 0.01808 3.13607 D84 -0.02014 0.00011 0.00000 0.01640 0.01636 -0.00378 D85 -1.19293 -0.00011 0.00000 -0.02953 -0.02968 -1.22261 D86 1.93237 0.00021 0.00000 -0.01153 -0.01171 1.92065 D87 -1.60882 -0.00019 0.00000 -0.03102 -0.03097 -1.63979 D88 1.51648 0.00013 0.00000 -0.01302 -0.01301 1.50347 D89 -3.13267 -0.00056 0.00000 -0.03109 -0.03103 3.11948 D90 -0.00737 -0.00024 0.00000 -0.01309 -0.01307 -0.02044 D91 0.45814 -0.00032 0.00000 -0.02338 -0.02337 0.43477 D92 -2.69976 0.00000 0.00000 -0.00538 -0.00540 -2.70516 D93 0.01553 -0.00026 0.00000 -0.02462 -0.02457 -0.00904 D94 -3.12333 -0.00036 0.00000 -0.02599 -0.02593 3.13393 D95 -0.00535 0.00031 0.00000 0.02339 0.02336 0.01801 D96 3.12342 0.00057 0.00000 0.03756 0.03750 -3.12227 Item Value Threshold Converged? Maximum Force 0.012782 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.134222 0.001800 NO RMS Displacement 0.024930 0.001200 NO Predicted change in Energy=-9.424321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255865 -0.760017 0.216577 2 1 0 -1.984055 -1.189869 -0.485858 3 6 0 -0.786334 0.544713 0.039382 4 1 0 -1.149952 1.155957 -0.799278 5 6 0 -0.627445 -1.559024 1.175227 6 1 0 -0.840004 -2.638920 1.232255 7 6 0 0.288704 0.969721 0.816330 8 1 0 0.806490 1.914611 0.583627 9 6 0 -0.115470 -0.927964 2.424503 10 1 0 -0.980411 -0.871006 3.143862 11 1 0 0.657463 -1.585089 2.907606 12 6 0 0.447326 0.470364 2.209972 13 1 0 1.530747 0.497071 2.508924 14 1 0 -0.082742 1.192025 2.892577 15 6 0 1.199376 -1.696423 0.032386 16 1 0 0.681821 -2.320596 -0.700557 17 6 0 1.672928 -0.386682 -0.187712 18 1 0 1.557867 0.194334 -1.105387 19 8 0 2.142991 -3.403215 1.601868 20 8 0 3.662684 0.701860 0.869046 21 8 0 3.082493 -1.383450 1.420045 22 6 0 2.092279 -2.315612 1.049551 23 6 0 2.868166 -0.204021 0.676886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099294 0.000000 3 C 1.397920 2.172369 0.000000 4 H 2.171207 2.509354 1.099631 0.000000 5 C 1.397259 2.176205 2.396060 3.397471 0.000000 6 H 2.175963 2.522006 3.400198 4.315587 1.102093 7 C 2.395285 3.394842 1.392834 2.171314 2.713428 8 H 3.397303 4.309145 2.170233 2.513095 3.804248 9 C 2.490711 3.468487 2.882298 3.975632 1.490317 10 H 2.942310 3.779397 3.417561 4.436855 2.115060 11 H 3.403411 4.318497 3.853222 4.951876 2.157037 12 C 2.896260 3.991927 2.497781 3.475187 2.518779 13 H 3.821038 4.916129 3.386706 4.308652 3.265589 14 H 3.513924 4.549970 3.009115 3.843180 3.288505 15 C 2.634196 3.264875 2.994292 3.787754 2.159223 16 H 2.651635 2.903710 3.303481 3.930847 2.410961 17 C 2.980043 3.755998 2.639515 3.274508 2.919539 18 H 3.251993 3.852926 2.632211 2.889758 3.612624 19 O 4.523024 5.127378 5.158338 6.115147 3.355351 20 O 5.172516 6.107378 4.528443 5.113802 4.859070 21 O 4.545146 5.416627 4.537826 5.411800 3.722151 22 C 3.784678 4.499030 4.181903 5.097257 2.825795 23 C 4.186723 5.086051 3.784493 4.491534 3.782020 6 7 8 9 10 6 H 0.000000 7 C 3.803849 0.000000 8 H 4.885315 1.102302 0.000000 9 C 2.207663 2.520077 3.509853 0.000000 10 H 2.607581 3.227434 4.184194 1.126430 0.000000 11 H 2.481889 3.322119 4.203688 1.123667 1.802322 12 C 3.504397 1.488878 2.204506 1.522526 2.170220 13 H 4.133375 2.151963 2.498147 2.178964 2.929283 14 H 4.243378 2.120894 2.577618 2.171295 2.263858 15 C 2.546971 2.924417 3.673935 2.835767 3.887682 16 H 2.480533 3.644403 4.427375 3.512989 4.432142 17 C 3.661108 2.182660 2.577136 3.211701 4.286509 18 H 4.386534 2.430019 2.525210 4.064447 5.062995 19 O 3.101454 4.814355 5.576946 3.450252 4.306445 20 O 5.618446 3.385007 3.116099 4.398889 5.404353 21 O 4.122797 3.702316 4.093531 3.382806 4.443122 22 C 2.955705 3.755088 4.445799 2.947917 3.989291 23 C 4.470760 2.837382 2.957670 3.532753 4.619781 11 12 13 14 15 11 H 0.000000 12 C 2.180766 0.000000 13 H 2.292807 1.124227 0.000000 14 H 2.874108 1.125930 1.798193 0.000000 15 C 2.927961 3.162661 3.324826 4.262353 0.000000 16 H 3.682445 4.039260 4.354388 5.082684 1.093005 17 C 3.471073 2.825866 2.841318 3.881092 1.410005 18 H 4.481204 3.507292 3.627069 4.435166 2.235622 19 O 2.686508 4.271964 4.050904 5.266503 2.503362 20 O 4.291529 3.491447 2.697461 4.285225 3.538312 21 O 2.852064 3.317335 2.670194 4.338218 2.360017 22 C 2.458603 3.437165 3.218117 4.520064 1.488387 23 C 3.430841 2.943741 2.374149 3.945388 2.329701 16 17 18 19 20 16 H 0.000000 17 C 2.232784 0.000000 18 H 2.693736 1.092220 0.000000 19 O 2.933980 3.538789 4.540260 0.000000 20 O 4.525974 2.502158 2.930226 4.438259 0.000000 21 O 3.337427 2.359089 3.345399 2.234989 2.233548 22 C 2.247731 2.329688 3.350997 1.220863 3.406449 23 C 3.340261 1.486436 2.247681 3.408271 1.220166 21 22 23 21 O 0.000000 22 C 1.409509 0.000000 23 C 1.410416 2.280284 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322301 -0.625628 -0.691509 2 1 0 -2.937895 -1.138253 -1.444309 3 6 0 -2.292704 0.770742 -0.632733 4 1 0 -2.893822 1.368258 -1.333319 5 6 0 -1.402617 -1.334739 0.085456 6 1 0 -1.267514 -2.419408 -0.055431 7 6 0 -1.340701 1.376190 0.184034 8 1 0 -1.159271 2.461562 0.119839 9 6 0 -1.009208 -0.795903 1.418097 10 1 0 -1.787999 -1.139353 2.155911 11 1 0 -0.034961 -1.245975 1.751123 12 6 0 -0.923010 0.723721 1.455480 13 1 0 0.120349 1.041451 1.728128 14 1 0 -1.591655 1.112906 2.273506 15 6 0 0.278252 -0.689290 -1.106316 16 1 0 -0.080402 -1.311229 -1.930463 17 6 0 0.306617 0.720322 -1.088832 18 1 0 -0.056012 1.381898 -1.878619 19 8 0 1.825700 -2.249230 0.093190 20 8 0 1.944710 2.187417 0.104933 21 8 0 2.080678 -0.035876 0.269907 22 6 0 1.398185 -1.156689 -0.244584 23 6 0 1.454234 1.122883 -0.234192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206119 0.8803122 0.6747395 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 470.5232731739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003947 0.000305 0.000117 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502724382516E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 0.001672470 -0.000478089 0.001664163 2 1 0.000013338 0.000009410 0.000126138 3 6 -0.000968605 -0.001466129 -0.000295263 4 1 0.000052151 -0.000033777 -0.000026461 5 6 -0.001303652 0.002054861 -0.001429070 6 1 -0.000172956 0.000099921 -0.000011459 7 6 0.000584361 -0.000056220 0.000155554 8 1 0.000160026 -0.000108826 -0.000105531 9 6 -0.000193178 0.000290685 -0.000411835 10 1 0.000245299 -0.000100885 0.000230262 11 1 0.000186006 -0.000004885 -0.000439994 12 6 -0.000027608 -0.000322473 0.000776510 13 1 -0.000070574 0.000267065 0.000514770 14 1 -0.000354429 -0.000068636 -0.000152955 15 6 -0.000213912 0.000015146 -0.000833108 16 1 -0.000078606 -0.000034931 0.000039975 17 6 -0.000585786 0.000131094 -0.000485713 18 1 0.000168586 -0.000171534 -0.000163735 19 8 0.000210292 0.000681211 -0.000445775 20 8 0.000544149 0.000632929 0.000052723 21 8 -0.000097324 -0.000393914 0.000032312 22 6 0.000314553 -0.000341806 0.000818813 23 6 -0.000084599 -0.000600218 0.000389678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054861 RMS 0.000585647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442943 RMS 0.000273538 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 23 24 26 27 31 32 34 35 36 37 38 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09690 0.00101 0.00290 0.00760 0.00862 Eigenvalues --- 0.01130 0.01175 0.01363 0.01658 0.01769 Eigenvalues --- 0.02110 0.02358 0.02508 0.02831 0.03008 Eigenvalues --- 0.03421 0.03556 0.03750 0.04046 0.04251 Eigenvalues --- 0.04427 0.04688 0.05039 0.05056 0.05555 Eigenvalues --- 0.06534 0.06747 0.07838 0.08654 0.09040 Eigenvalues --- 0.09900 0.10101 0.10821 0.11028 0.11602 Eigenvalues --- 0.13434 0.14084 0.15503 0.16014 0.22971 Eigenvalues --- 0.27165 0.29167 0.29472 0.33306 0.33492 Eigenvalues --- 0.34616 0.35685 0.36244 0.39126 0.39832 Eigenvalues --- 0.40096 0.40172 0.40272 0.40792 0.41278 Eigenvalues --- 0.42539 0.42883 0.44904 0.46937 0.56817 Eigenvalues --- 0.62233 0.96526 1.000131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53631 0.49894 0.16814 -0.16425 -0.15312 D9 R19 D72 D74 D35 1 -0.14438 -0.14140 -0.13910 -0.13689 -0.12964 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00377 -0.00049 0.00011 -0.09690 2 R2 -0.04947 0.16814 -0.00075 0.00101 3 R3 0.06814 -0.15312 0.00040 0.00290 4 R4 -0.00381 0.00050 0.00017 0.00760 5 R5 0.04883 -0.16425 0.00009 0.00862 6 R6 -0.00413 -0.00356 -0.00001 0.01130 7 R7 0.00221 -0.02632 0.00001 0.01175 8 R8 -0.20921 0.53631 0.00005 0.01363 9 R9 -0.00416 0.00108 -0.00001 0.01658 10 R10 0.02190 -0.05202 -0.00005 0.01769 11 R11 -0.22645 0.49894 -0.00008 0.02110 12 R12 -0.00726 0.00533 -0.00017 0.02358 13 R13 -0.00691 0.00071 -0.00010 0.02508 14 R14 0.00995 0.01860 0.00017 0.02831 15 R15 0.00518 0.00580 0.00009 0.03008 16 R16 -0.00720 0.00326 0.00002 0.03421 17 R17 0.14272 0.03989 -0.00001 0.03556 18 R18 -0.00296 -0.01743 -0.00010 0.03750 19 R19 0.05085 -0.14140 -0.00005 0.04046 20 R20 0.00663 0.02212 0.00012 0.04251 21 R21 -0.00286 -0.02010 -0.00005 0.04427 22 R22 0.00470 0.02595 0.00009 0.04688 23 R23 0.00483 -0.00475 0.00013 0.05039 24 R24 0.00492 -0.00434 -0.00002 0.05056 25 R25 0.00149 -0.01220 0.00017 0.05555 26 R26 0.00711 -0.01523 0.00010 0.06534 27 A1 0.00688 -0.04294 0.00004 0.06747 28 A2 0.00524 0.02807 -0.00007 0.07838 29 A3 -0.00993 0.01905 0.00007 0.08654 30 A4 0.01507 -0.04138 0.00045 0.09040 31 A5 -0.02815 0.01324 0.00001 0.09900 32 A6 0.01498 0.02886 -0.00006 0.10101 33 A7 -0.01490 0.01786 0.00011 0.10821 34 A8 -0.04607 0.02882 -0.00017 0.11028 35 A9 0.06209 -0.02283 0.00028 0.11602 36 A10 -0.00114 0.01032 0.00005 0.13434 37 A11 0.02274 -0.02565 0.00025 0.14084 38 A12 0.06691 -0.09207 0.00029 0.15503 39 A13 -0.01268 0.01059 0.00033 0.16014 40 A14 -0.02681 0.03373 -0.00033 0.22971 41 A15 0.05727 -0.00926 0.00062 0.27165 42 A16 -0.01342 -0.00504 -0.00023 0.29167 43 A17 0.00302 0.00032 0.00032 0.29472 44 A18 0.07905 -0.09493 0.00067 0.33306 45 A19 -0.01067 -0.01155 0.00067 0.33492 46 A20 0.01852 0.00438 -0.00020 0.34616 47 A21 -0.01589 0.01640 -0.00044 0.35685 48 A22 0.00271 0.00093 0.00003 0.36244 49 A23 0.00582 -0.02613 0.00111 0.39126 50 A24 0.00025 0.01365 -0.00003 0.39832 51 A25 -0.02228 0.02426 0.00023 0.40096 52 A26 -0.01244 0.02743 0.00004 0.40172 53 A27 0.02568 -0.03722 0.00024 0.40272 54 A28 0.01894 0.00668 0.00018 0.40792 55 A29 -0.00456 -0.02361 -0.00006 0.41278 56 A30 -0.00409 -0.00073 0.00022 0.42539 57 A31 -0.06798 0.07220 -0.00035 0.42883 58 A32 0.14420 -0.09585 0.00021 0.44904 59 A33 0.00459 -0.01836 -0.00208 0.46937 60 A34 -0.00955 -0.01323 -0.00120 0.56817 61 A35 -0.05682 0.03322 -0.00095 0.62233 62 A36 -0.00796 0.01730 -0.00117 0.96526 63 A37 -0.01346 0.01908 0.00031 1.00013 64 A38 -0.00469 -0.00115 0.000001000.00000 65 A39 0.17034 -0.07559 0.000001000.00000 66 A40 -0.01697 -0.01900 0.000001000.00000 67 A41 0.02476 0.01646 0.000001000.00000 68 A42 0.10997 -0.09373 0.000001000.00000 69 A43 -0.02288 -0.00196 0.000001000.00000 70 A44 -0.04266 0.03395 0.000001000.00000 71 A45 -0.00498 0.00860 0.000001000.00000 72 A46 -0.03455 0.00695 0.000001000.00000 73 A47 -0.00223 -0.01957 0.000001000.00000 74 A48 -0.01769 0.01073 0.000001000.00000 75 A49 0.01393 -0.00678 0.000001000.00000 76 A50 0.00375 -0.00398 0.000001000.00000 77 A51 -0.01553 0.00797 0.000001000.00000 78 A52 0.00858 -0.00101 0.000001000.00000 79 A53 0.00694 -0.00693 0.000001000.00000 80 D1 -0.07811 0.00269 0.000001000.00000 81 D2 -0.09212 -0.00503 0.000001000.00000 82 D3 -0.06309 0.03340 0.000001000.00000 83 D4 -0.07711 0.02568 0.000001000.00000 84 D5 0.03207 0.03525 0.000001000.00000 85 D6 0.19964 -0.12068 0.000001000.00000 86 D7 0.09426 -0.00587 0.000001000.00000 87 D8 0.01684 0.01155 0.000001000.00000 88 D9 0.18440 -0.14438 0.000001000.00000 89 D10 0.07903 -0.02957 0.000001000.00000 90 D11 0.05630 -0.00032 0.000001000.00000 91 D12 -0.10233 0.11415 0.000001000.00000 92 D13 0.02005 0.00327 0.000001000.00000 93 D14 0.04224 -0.00100 0.000001000.00000 94 D15 -0.11639 0.11347 0.000001000.00000 95 D16 0.00599 0.00259 0.000001000.00000 96 D17 -0.11590 0.08440 0.000001000.00000 97 D18 -0.10908 0.08132 0.000001000.00000 98 D19 -0.10619 0.11492 0.000001000.00000 99 D20 0.04671 -0.06600 0.000001000.00000 100 D21 0.05353 -0.06908 0.000001000.00000 101 D22 0.05641 -0.03548 0.000001000.00000 102 D23 -0.01563 0.01060 0.000001000.00000 103 D24 -0.00881 0.00751 0.000001000.00000 104 D25 -0.00592 0.04112 0.000001000.00000 105 D26 0.02076 -0.01125 0.000001000.00000 106 D27 0.01852 -0.01830 0.000001000.00000 107 D28 0.00122 -0.00868 0.000001000.00000 108 D29 0.02027 -0.00091 0.000001000.00000 109 D30 0.01802 -0.00796 0.000001000.00000 110 D31 0.00073 0.00166 0.000001000.00000 111 D32 0.04175 -0.01975 0.000001000.00000 112 D33 0.03950 -0.02680 0.000001000.00000 113 D34 0.02221 -0.01718 0.000001000.00000 114 D35 0.16730 -0.12964 0.000001000.00000 115 D36 0.16629 -0.08197 0.000001000.00000 116 D37 0.16916 -0.08911 0.000001000.00000 117 D38 0.01606 -0.01738 0.000001000.00000 118 D39 0.01506 0.03029 0.000001000.00000 119 D40 0.01792 0.02315 0.000001000.00000 120 D41 0.05800 -0.06905 0.000001000.00000 121 D42 0.05700 -0.02138 0.000001000.00000 122 D43 0.05986 -0.02852 0.000001000.00000 123 D44 0.02333 -0.00084 0.000001000.00000 124 D45 0.04119 0.00657 0.000001000.00000 125 D46 0.03684 -0.00236 0.000001000.00000 126 D47 0.02503 -0.00992 0.000001000.00000 127 D48 0.04290 -0.00251 0.000001000.00000 128 D49 0.03854 -0.01144 0.000001000.00000 129 D50 0.01930 0.01799 0.000001000.00000 130 D51 0.03716 0.02540 0.000001000.00000 131 D52 0.03280 0.01646 0.000001000.00000 132 D53 -0.05370 0.02036 0.000001000.00000 133 D54 -0.03569 -0.03848 0.000001000.00000 134 D55 -0.03885 -0.02783 0.000001000.00000 135 D56 -0.03407 0.04252 0.000001000.00000 136 D57 -0.01606 -0.01632 0.000001000.00000 137 D58 -0.01921 -0.00568 0.000001000.00000 138 D59 -0.04086 0.04880 0.000001000.00000 139 D60 -0.02285 -0.01004 0.000001000.00000 140 D61 -0.02601 0.00061 0.000001000.00000 141 D62 0.03305 -0.08141 0.000001000.00000 142 D63 0.00918 -0.02605 0.000001000.00000 143 D64 0.01130 -0.05094 0.000001000.00000 144 D65 0.05202 -0.00667 0.000001000.00000 145 D66 0.18700 -0.05884 0.000001000.00000 146 D67 0.07278 -0.00641 0.000001000.00000 147 D68 -0.03876 0.00721 0.000001000.00000 148 D69 -0.24053 0.09233 0.000001000.00000 149 D70 -0.06173 -0.01109 0.000001000.00000 150 D71 0.12841 -0.11859 0.000001000.00000 151 D72 0.12210 -0.13910 0.000001000.00000 152 D73 -0.07336 -0.03347 0.000001000.00000 153 D74 0.10543 -0.13689 0.000001000.00000 154 D75 -0.02410 0.02160 0.000001000.00000 155 D76 -0.03041 0.00109 0.000001000.00000 156 D77 -0.22587 0.10672 0.000001000.00000 157 D78 -0.04708 0.00330 0.000001000.00000 158 D79 -0.00939 -0.01939 0.000001000.00000 159 D80 0.00038 0.00230 0.000001000.00000 160 D81 -0.17209 0.09781 0.000001000.00000 161 D82 -0.16233 0.11950 0.000001000.00000 162 D83 -0.01244 -0.03874 0.000001000.00000 163 D84 -0.00267 -0.01706 0.000001000.00000 164 D85 0.06795 0.02949 0.000001000.00000 165 D86 0.06876 0.00504 0.000001000.00000 166 D87 0.10766 0.04968 0.000001000.00000 167 D88 0.10848 0.02523 0.000001000.00000 168 D89 0.08124 0.03566 0.000001000.00000 169 D90 0.08205 0.01121 0.000001000.00000 170 D91 0.25134 -0.06984 0.000001000.00000 171 D92 0.25215 -0.09429 0.000001000.00000 172 D93 0.05420 0.02402 0.000001000.00000 173 D94 0.06195 0.04114 0.000001000.00000 174 D95 -0.08347 -0.02232 0.000001000.00000 175 D96 -0.08281 -0.04159 0.000001000.00000 RFO step: Lambda0=1.289867058D-07 Lambda=-4.71304690D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03641789 RMS(Int)= 0.00099786 Iteration 2 RMS(Cart)= 0.00111808 RMS(Int)= 0.00028541 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00028541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07737 -0.00009 0.00000 0.00079 0.00079 2.07816 R2 2.64169 -0.00103 0.00000 -0.00598 -0.00572 2.63596 R3 2.64044 -0.00244 0.00000 -0.01635 -0.01625 2.62419 R4 2.07800 -0.00002 0.00000 -0.00045 -0.00045 2.07755 R5 2.63207 0.00056 0.00000 0.00620 0.00634 2.63842 R6 2.08265 -0.00007 0.00000 0.00053 0.00053 2.08318 R7 2.81629 -0.00031 0.00000 -0.00280 -0.00265 2.81364 R8 4.08034 0.00023 0.00000 0.03736 0.03729 4.11763 R9 2.08305 0.00000 0.00000 -0.00012 -0.00012 2.08293 R10 2.81357 0.00005 0.00000 0.00365 0.00368 2.81725 R11 4.12463 -0.00027 0.00000 -0.03540 -0.03527 4.08936 R12 2.12864 -0.00005 0.00000 -0.00090 -0.00090 2.12774 R13 2.12342 -0.00006 0.00000 0.00126 0.00126 2.12469 R14 2.87716 -0.00069 0.00000 -0.00216 -0.00208 2.87508 R15 2.12448 -0.00001 0.00000 -0.00095 -0.00046 2.12402 R16 2.12770 0.00003 0.00000 0.00059 0.00059 2.12829 R17 5.36931 0.00052 0.00000 0.14257 0.14212 5.51143 R18 2.06548 0.00003 0.00000 -0.00149 -0.00149 2.06399 R19 2.66452 -0.00033 0.00000 0.00040 0.00020 2.66472 R20 2.81264 0.00053 0.00000 0.00132 0.00135 2.81399 R21 2.06400 0.00003 0.00000 0.00096 0.00096 2.06495 R22 2.80896 0.00061 0.00000 0.00685 0.00690 2.81585 R23 2.30710 -0.00080 0.00000 -0.00179 -0.00179 2.30531 R24 2.30578 0.00083 0.00000 0.00207 0.00207 2.30785 R25 2.66359 -0.00026 0.00000 -0.00036 -0.00047 2.66312 R26 2.66530 0.00007 0.00000 -0.00327 -0.00337 2.66193 A1 2.10186 -0.00016 0.00000 -0.00134 -0.00117 2.10070 A2 2.10915 -0.00027 0.00000 -0.00204 -0.00189 2.10726 A3 2.05966 0.00043 0.00000 0.00310 0.00277 2.06243 A4 2.09950 0.00010 0.00000 0.00372 0.00387 2.10337 A5 2.06387 -0.00019 0.00000 -0.00372 -0.00401 2.05986 A6 2.10719 0.00009 0.00000 -0.00016 -0.00001 2.10718 A7 2.10491 -0.00014 0.00000 -0.00470 -0.00461 2.10030 A8 2.08001 0.00025 0.00000 0.01634 0.01578 2.09579 A9 1.62459 0.00008 0.00000 -0.00600 -0.00569 1.61890 A10 2.02394 -0.00012 0.00000 -0.00379 -0.00351 2.02043 A11 1.69936 -0.00003 0.00000 0.00573 0.00558 1.70495 A12 1.75176 -0.00002 0.00000 -0.01912 -0.01920 1.73256 A13 2.10175 0.00024 0.00000 0.00034 0.00045 2.10220 A14 2.09674 -0.00023 0.00000 -0.00927 -0.00977 2.08697 A15 1.61407 -0.00015 0.00000 0.00277 0.00289 1.61696 A16 2.02090 0.00001 0.00000 0.00224 0.00244 2.02334 A17 1.70893 -0.00017 0.00000 -0.01270 -0.01261 1.69631 A18 1.72601 0.00027 0.00000 0.02756 0.02745 1.75346 A19 1.86811 -0.00001 0.00000 0.00749 0.00796 1.87608 A20 1.92738 -0.00012 0.00000 -0.00648 -0.00611 1.92127 A21 1.97988 0.00019 0.00000 0.00399 0.00257 1.98245 A22 1.85792 0.00006 0.00000 -0.00347 -0.00366 1.85425 A23 1.90433 -0.00008 0.00000 0.00140 0.00159 1.90592 A24 1.92134 -0.00004 0.00000 -0.00300 -0.00240 1.91894 A25 1.98291 -0.00039 0.00000 -0.00444 -0.00605 1.97686 A26 1.92156 -0.00004 0.00000 0.00475 0.00522 1.92678 A27 1.87796 0.00021 0.00000 -0.00711 -0.00666 1.87129 A28 1.91833 0.00026 0.00000 0.00259 0.00344 1.92177 A29 1.90627 -0.00003 0.00000 -0.00154 -0.00132 1.90495 A30 1.85173 0.00002 0.00000 0.00623 0.00582 1.85755 A31 1.35764 -0.00004 0.00000 -0.04783 -0.04786 1.30978 A32 1.56144 0.00000 0.00000 0.00216 0.00250 1.56394 A33 1.88353 -0.00014 0.00000 -0.01264 -0.01302 1.87051 A34 1.74398 0.00020 0.00000 -0.00567 -0.00576 1.73822 A35 2.19544 0.00008 0.00000 0.00618 0.00627 2.20171 A36 2.09991 0.00007 0.00000 0.00259 0.00244 2.10236 A37 1.86672 -0.00016 0.00000 -0.00063 -0.00068 1.86604 A38 1.86759 -0.00012 0.00000 0.00967 0.00968 1.87727 A39 1.55990 0.00016 0.00000 0.01247 0.01261 1.57251 A40 1.73758 0.00002 0.00000 -0.00758 -0.00779 1.72980 A41 1.69508 0.00000 0.00000 0.03147 0.03089 1.72597 A42 2.24808 0.00010 0.00000 -0.01802 -0.01790 2.23018 A43 0.98840 0.00007 0.00000 -0.00222 -0.00141 0.98699 A44 2.20173 -0.00014 0.00000 -0.00525 -0.00521 2.19652 A45 1.86859 0.00007 0.00000 -0.00141 -0.00150 1.86709 A46 2.10371 0.00003 0.00000 -0.00132 -0.00140 2.10231 A47 1.88365 -0.00005 0.00000 -0.00009 -0.00020 1.88345 A48 2.35279 0.00007 0.00000 0.00164 0.00161 2.35440 A49 1.90283 0.00020 0.00000 0.00172 0.00176 1.90458 A50 2.02757 -0.00027 0.00000 -0.00335 -0.00338 2.02419 A51 2.35524 -0.00004 0.00000 -0.00386 -0.00390 2.35133 A52 1.90277 -0.00007 0.00000 0.00060 0.00067 1.90344 A53 2.02518 0.00010 0.00000 0.00325 0.00321 2.02839 D1 0.01103 -0.00003 0.00000 -0.01574 -0.01576 -0.00473 D2 -2.96177 -0.00006 0.00000 -0.01466 -0.01476 -2.97654 D3 2.98476 0.00001 0.00000 -0.01782 -0.01783 2.96693 D4 0.01195 -0.00003 0.00000 -0.01674 -0.01683 -0.00488 D5 0.01734 0.00001 0.00000 0.00686 0.00686 0.02420 D6 -2.70348 0.00006 0.00000 -0.01345 -0.01365 -2.71713 D7 1.77016 0.00000 0.00000 0.00915 0.00920 1.77936 D8 -2.95566 -0.00005 0.00000 0.00888 0.00886 -2.94680 D9 0.60671 0.00001 0.00000 -0.01144 -0.01165 0.59506 D10 -1.20284 -0.00006 0.00000 0.01116 0.01120 -1.19163 D11 2.94456 -0.00003 0.00000 0.00456 0.00467 2.94923 D12 -0.58886 0.00004 0.00000 -0.01464 -0.01443 -0.60329 D13 1.18744 0.00023 0.00000 0.01769 0.01761 1.20504 D14 -0.02747 -0.00007 0.00000 0.00525 0.00528 -0.02219 D15 2.72230 0.00000 0.00000 -0.01394 -0.01382 2.70848 D16 -1.78459 0.00019 0.00000 0.01838 0.01822 -1.76638 D17 1.47612 0.00001 0.00000 0.08363 0.08374 1.55986 D18 -2.79155 0.00002 0.00000 0.08035 0.08065 -2.71090 D19 -0.62526 0.00001 0.00000 0.07434 0.07466 -0.55060 D20 -1.26371 0.00008 0.00000 0.06473 0.06466 -1.19905 D21 0.75180 0.00009 0.00000 0.06146 0.06158 0.81338 D22 2.91809 0.00008 0.00000 0.05544 0.05558 2.97368 D23 -3.07077 0.00016 0.00000 0.06970 0.06963 -3.00113 D24 -1.05525 0.00017 0.00000 0.06642 0.06655 -0.98870 D25 1.11104 0.00016 0.00000 0.06041 0.06055 1.17160 D26 -1.21696 0.00011 0.00000 0.01728 0.01717 -1.19979 D27 1.01195 0.00015 0.00000 0.02180 0.02184 1.03378 D28 2.95929 0.00002 0.00000 0.01474 0.01473 2.97402 D29 0.90188 -0.00003 0.00000 0.01221 0.01220 0.91409 D30 3.13079 0.00002 0.00000 0.01672 0.01686 -3.13553 D31 -1.20505 -0.00012 0.00000 0.00967 0.00976 -1.19529 D32 2.96471 -0.00016 0.00000 0.00515 0.00539 2.97010 D33 -1.08957 -0.00012 0.00000 0.00967 0.01005 -1.07952 D34 0.85777 -0.00025 0.00000 0.00261 0.00294 0.86072 D35 0.51914 -0.00013 0.00000 0.07654 0.07635 0.59549 D36 2.67919 -0.00010 0.00000 0.08035 0.08045 2.75964 D37 -1.59336 0.00002 0.00000 0.08628 0.08638 -1.50699 D38 -2.99686 -0.00001 0.00000 0.05794 0.05781 -2.93906 D39 -0.83681 0.00001 0.00000 0.06175 0.06191 -0.77490 D40 1.17382 0.00013 0.00000 0.06768 0.06783 1.24165 D41 -1.19359 -0.00006 0.00000 0.05873 0.05882 -1.13478 D42 0.96646 -0.00004 0.00000 0.06254 0.06292 1.02938 D43 2.97709 0.00008 0.00000 0.06847 0.06884 3.04593 D44 -1.05858 0.00033 0.00000 0.01822 0.01818 -1.04041 D45 1.17279 0.00021 0.00000 0.01949 0.01980 1.19259 D46 -3.00047 0.00028 0.00000 0.01984 0.02003 -2.98044 D47 3.10961 0.00013 0.00000 0.01906 0.01887 3.12848 D48 -0.94220 0.00002 0.00000 0.02033 0.02049 -0.92171 D49 1.16773 0.00009 0.00000 0.02068 0.02072 1.18845 D50 1.05367 0.00010 0.00000 0.01330 0.01304 1.06671 D51 -2.99814 -0.00001 0.00000 0.01457 0.01466 -2.98348 D52 -0.88821 0.00005 0.00000 0.01492 0.01489 -0.87332 D53 0.07110 -0.00020 0.00000 -0.10226 -0.10209 -0.03099 D54 -2.09071 -0.00006 0.00000 -0.10725 -0.10717 -2.19788 D55 2.16766 -0.00021 0.00000 -0.11533 -0.11538 2.05227 D56 -2.00965 -0.00025 0.00000 -0.11524 -0.11496 -2.12461 D57 2.11173 -0.00011 0.00000 -0.12022 -0.12004 1.99169 D58 0.08691 -0.00026 0.00000 -0.12830 -0.12825 -0.04134 D59 2.24067 -0.00025 0.00000 -0.11016 -0.11009 2.13057 D60 0.07886 -0.00011 0.00000 -0.11515 -0.11517 -0.03631 D61 -1.94596 -0.00026 0.00000 -0.12322 -0.12339 -2.06935 D62 -0.69318 0.00019 0.00000 -0.01171 -0.01073 -0.70391 D63 1.50394 -0.00016 0.00000 -0.01217 -0.01228 1.49166 D64 -2.72033 -0.00005 0.00000 -0.00914 -0.00873 -2.72906 D65 -1.28008 0.00011 0.00000 0.03789 0.03811 -1.24197 D66 1.33256 -0.00001 0.00000 0.05465 0.05410 1.38666 D67 -3.12611 0.00003 0.00000 0.05988 0.05979 -3.06632 D68 0.02732 0.00009 0.00000 -0.02241 -0.02231 0.00501 D69 -1.75434 0.00004 0.00000 -0.04431 -0.04442 -1.79876 D70 1.87719 0.00009 0.00000 -0.02755 -0.02775 1.84944 D71 1.82094 0.00001 0.00000 -0.02675 -0.02655 1.79440 D72 2.67221 -0.00006 0.00000 -0.03860 -0.03899 2.63322 D73 0.03928 -0.00004 0.00000 -0.04866 -0.04865 -0.00937 D74 -2.61237 0.00001 0.00000 -0.03190 -0.03198 -2.64435 D75 -1.83552 -0.00001 0.00000 -0.01047 -0.01019 -1.84572 D76 -0.98426 -0.00007 0.00000 -0.02232 -0.02264 -1.00690 D77 2.66600 -0.00006 0.00000 -0.03237 -0.03230 2.63370 D78 0.01434 -0.00001 0.00000 -0.01562 -0.01563 -0.00128 D79 1.17563 0.00019 0.00000 0.03740 0.03769 1.21332 D80 -1.96422 0.00011 0.00000 0.03155 0.03192 -1.93230 D81 -0.48658 0.00006 0.00000 0.03768 0.03766 -0.44892 D82 2.65675 -0.00003 0.00000 0.03183 0.03190 2.68865 D83 3.13607 0.00007 0.00000 0.02112 0.02100 -3.12611 D84 -0.00378 -0.00002 0.00000 0.01527 0.01524 0.01145 D85 -1.22261 -0.00012 0.00000 0.01264 0.01268 -1.20993 D86 1.92065 -0.00007 0.00000 0.01816 0.01817 1.93882 D87 -1.63979 -0.00004 0.00000 0.04489 0.04455 -1.59524 D88 1.50347 0.00001 0.00000 0.05042 0.05004 1.55351 D89 3.11948 -0.00002 0.00000 0.00553 0.00567 3.12515 D90 -0.02044 0.00003 0.00000 0.01106 0.01116 -0.00928 D91 0.43477 0.00009 0.00000 0.02248 0.02254 0.45731 D92 -2.70516 0.00013 0.00000 0.02801 0.02803 -2.67713 D93 -0.00904 0.00004 0.00000 -0.00833 -0.00823 -0.01727 D94 3.13393 -0.00003 0.00000 -0.01296 -0.01277 3.12115 D95 0.01801 -0.00004 0.00000 -0.00143 -0.00156 0.01645 D96 -3.12227 0.00000 0.00000 0.00293 0.00279 -3.11947 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.176072 0.001800 NO RMS Displacement 0.036479 0.001200 NO Predicted change in Energy=-3.011475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260821 -0.754364 0.231191 2 1 0 -2.002208 -1.185381 -0.457243 3 6 0 -0.778041 0.538462 0.028105 4 1 0 -1.129505 1.138202 -0.823628 5 6 0 -0.636726 -1.544490 1.187532 6 1 0 -0.861548 -2.621721 1.252772 7 6 0 0.301954 0.964681 0.803536 8 1 0 0.830810 1.900188 0.558451 9 6 0 -0.080734 -0.923571 2.421310 10 1 0 -0.899410 -0.914889 3.194270 11 1 0 0.740776 -1.566588 2.840573 12 6 0 0.426058 0.495799 2.213255 13 1 0 1.491167 0.580848 2.562038 14 1 0 -0.175915 1.200468 2.853168 15 6 0 1.194433 -1.699334 0.016750 16 1 0 0.664570 -2.310456 -0.717223 17 6 0 1.673118 -0.388057 -0.182819 18 1 0 1.585153 0.191983 -1.104701 19 8 0 2.141040 -3.435453 1.552931 20 8 0 3.643662 0.691114 0.924074 21 8 0 3.063018 -1.406790 1.431424 22 6 0 2.082741 -2.335591 1.028435 23 6 0 2.855468 -0.216292 0.707630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099714 0.000000 3 C 1.394891 2.169281 0.000000 4 H 2.170644 2.508961 1.099393 0.000000 5 C 1.388662 2.167669 2.388081 3.388869 0.000000 6 H 2.165656 2.507655 3.390212 4.303517 1.102374 7 C 2.392689 3.394332 1.396190 2.174131 2.706383 8 H 3.395390 4.310262 2.173469 2.516665 3.796737 9 C 2.493563 3.470831 2.889845 3.985028 1.488917 10 H 2.989351 3.823987 3.485908 4.517923 2.119527 11 H 3.387473 4.306376 3.827273 4.923435 2.151870 12 C 2.887395 3.981758 2.495307 3.472048 2.518808 13 H 3.845658 4.943612 3.401752 4.317558 3.306699 14 H 3.445745 4.470620 2.963408 3.798953 3.243683 15 C 2.639550 3.272206 2.983037 3.762782 2.178956 16 H 2.651046 2.906044 3.279173 3.888865 2.430673 17 C 2.985563 3.770816 2.628899 3.254965 2.924137 18 H 3.283254 3.896857 2.643480 2.888547 3.634064 19 O 4.528564 5.125439 5.161214 6.104328 3.380124 20 O 5.159792 6.107791 4.514147 5.102693 4.836223 21 O 4.534513 5.410416 4.528471 5.398101 3.710330 22 C 3.783554 4.496335 4.176710 5.080934 2.836662 23 C 4.178559 5.088524 3.772771 4.478774 3.766939 6 7 8 9 10 6 H 0.000000 7 C 3.797081 0.000000 8 H 4.877891 1.102239 0.000000 9 C 2.204283 2.515777 3.503537 0.000000 10 H 2.585367 3.269811 4.226803 1.125954 0.000000 11 H 2.490353 3.278629 4.151473 1.124336 1.800006 12 C 3.507048 1.490825 2.207830 1.521425 2.170091 13 H 4.184004 2.157287 2.488190 2.180357 2.889949 14 H 4.200058 2.117769 2.601698 2.169585 2.261533 15 C 2.570137 2.917623 3.658172 2.830153 3.885378 16 H 2.511335 3.629149 4.402784 3.511313 4.437727 17 C 3.670791 2.163998 2.548535 3.185005 4.277871 18 H 4.411457 2.425909 2.500615 4.056155 5.087177 19 O 3.125346 4.827527 5.583437 3.464090 4.276865 20 O 5.601770 3.355053 3.083452 4.326667 5.326588 21 O 4.112200 3.693453 4.084231 3.331149 4.364680 22 C 2.966653 3.756804 4.441851 2.935051 3.949995 23 C 4.460882 2.815019 2.932744 3.472495 4.557469 11 12 13 14 15 11 H 0.000000 12 C 2.178535 0.000000 13 H 2.291757 1.123985 0.000000 14 H 2.914974 1.126241 1.802179 0.000000 15 C 2.863111 3.199006 3.430127 4.281585 0.000000 16 H 3.635528 4.064438 4.449321 5.077470 1.092219 17 C 3.376255 2.842100 2.916526 3.893527 1.410111 18 H 4.401220 3.527697 3.688499 4.447824 2.233248 19 O 2.666725 4.339578 4.191815 5.343282 2.504002 20 O 4.146919 3.471760 2.707087 4.309294 3.540649 21 O 2.721038 3.344349 2.774835 4.394296 2.361884 22 C 2.382453 3.487860 3.347763 4.575466 1.489100 23 C 3.293124 2.945508 2.436304 3.974900 2.331473 16 17 18 19 20 16 H 0.000000 17 C 2.235704 0.000000 18 H 2.694404 1.092727 0.000000 19 O 2.932436 3.538135 4.531039 0.000000 20 O 4.536327 2.504569 2.933005 4.436428 0.000000 21 O 3.344526 2.361233 3.342468 2.231655 2.235118 22 C 2.249258 2.329767 3.344621 1.219915 3.407096 23 C 3.348994 1.490085 2.250541 3.404106 1.221263 21 22 23 21 O 0.000000 22 C 1.409261 0.000000 23 C 1.408630 2.278475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309368 -0.696250 -0.657708 2 1 0 -2.922483 -1.252079 -1.381942 3 6 0 -2.301637 0.698604 -0.664193 4 1 0 -2.904002 1.256779 -1.395125 5 6 0 -1.378747 -1.353278 0.136422 6 1 0 -1.227429 -2.440344 0.033385 7 6 0 -1.361288 1.353048 0.133800 8 1 0 -1.195491 2.437437 0.026367 9 6 0 -0.955734 -0.761278 1.435448 10 1 0 -1.661176 -1.141541 2.226349 11 1 0 0.065328 -1.138317 1.717239 12 6 0 -0.967799 0.760076 1.443805 13 1 0 0.034827 1.152715 1.766165 14 1 0 -1.711713 1.119362 2.209262 15 6 0 0.292123 -0.707571 -1.104184 16 1 0 -0.066500 -1.352278 -1.909593 17 6 0 0.290197 0.702539 -1.104070 18 1 0 -0.064113 1.342117 -1.916139 19 8 0 1.889195 -2.215993 0.097503 20 8 0 1.879499 2.220424 0.097183 21 8 0 2.072802 0.000897 0.276306 22 6 0 1.424776 -1.139386 -0.239284 23 6 0 1.420941 1.139085 -0.237352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203653 0.8821226 0.6766786 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 470.7092466759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.010005 -0.000194 -0.011182 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503213561281E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003167131 0.000825018 -0.003579419 2 1 -0.000144701 0.000036759 -0.000179746 3 6 0.002236763 0.003386192 0.000649686 4 1 -0.000042740 0.000052098 0.000016340 5 6 0.001668727 -0.004116968 0.003697384 6 1 0.000251368 -0.000275446 0.000124967 7 6 -0.001209705 0.000355563 -0.000712799 8 1 -0.000154306 0.000127443 0.000181859 9 6 0.000540961 -0.000341148 0.000986166 10 1 -0.000154628 0.000034985 -0.000080364 11 1 -0.000269816 0.000057697 0.000557258 12 6 -0.000320761 0.000299424 -0.001292546 13 1 -0.000100914 -0.000064372 -0.000307508 14 1 0.000242813 0.000066697 0.000029223 15 6 0.001349621 0.000327192 0.000710031 16 1 -0.000138609 0.000080608 0.000084931 17 6 0.000776061 -0.000831545 0.000707153 18 1 -0.000013424 0.000201576 0.000221587 19 8 -0.000130357 -0.001465526 0.000497925 20 8 -0.001131783 -0.001267528 -0.000073707 21 8 0.000388416 0.000681508 0.000069458 22 6 -0.000813703 0.000548885 -0.001392398 23 6 0.000337847 0.001280888 -0.000915482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116968 RMS 0.001178376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005105756 RMS 0.000563473 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 43 44 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 --- -0.09588 0.00145 0.00221 0.00756 0.00852 Eigenvalues --- 0.01126 0.01165 0.01380 0.01637 0.01785 Eigenvalues --- 0.02105 0.02367 0.02521 0.02813 0.03012 Eigenvalues --- 0.03403 0.03551 0.03733 0.04031 0.04208 Eigenvalues --- 0.04420 0.04660 0.05002 0.05054 0.05534 Eigenvalues --- 0.06519 0.06739 0.07840 0.08684 0.09002 Eigenvalues --- 0.09889 0.10102 0.10815 0.11027 0.11567 Eigenvalues --- 0.13389 0.14052 0.15507 0.15938 0.22976 Eigenvalues --- 0.27195 0.29084 0.29475 0.33176 0.33388 Eigenvalues --- 0.34498 0.35571 0.36242 0.39201 0.39834 Eigenvalues --- 0.40106 0.40172 0.40283 0.40796 0.41278 Eigenvalues --- 0.42506 0.42883 0.44887 0.47224 0.56930 Eigenvalues --- 0.62224 0.96570 1.000841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53585 0.49986 0.16686 -0.16323 -0.15439 D9 R19 D74 D72 D35 1 -0.14798 -0.13941 -0.13339 -0.13224 -0.12914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00435 -0.00034 0.00039 -0.09588 2 R2 -0.04816 0.16686 -0.00011 0.00145 3 R3 0.07168 -0.15439 -0.00028 0.00221 4 R4 -0.00431 0.00047 -0.00017 0.00756 5 R5 0.04938 -0.16323 0.00004 0.00852 6 R6 -0.00474 -0.00356 -0.00008 0.01126 7 R7 0.00368 -0.02775 0.00016 0.01165 8 R8 -0.21806 0.53585 -0.00014 0.01380 9 R9 -0.00472 0.00112 -0.00003 0.01637 10 R10 0.02400 -0.05273 0.00021 0.01785 11 R11 -0.23076 0.49986 0.00005 0.02105 12 R12 -0.00820 0.00521 0.00024 0.02367 13 R13 -0.00796 0.00088 0.00021 0.02521 14 R14 0.01019 0.01747 -0.00031 0.02813 15 R15 0.00633 0.00330 -0.00028 0.03012 16 R16 -0.00824 0.00314 0.00009 0.03403 17 R17 0.11398 0.05128 -0.00001 0.03551 18 R18 -0.00326 -0.01761 -0.00015 0.03733 19 R19 0.05040 -0.13941 0.00017 0.04031 20 R20 0.00713 0.02360 -0.00028 0.04208 21 R21 -0.00333 -0.02000 0.00002 0.04420 22 R22 0.00471 0.02585 -0.00017 0.04660 23 R23 0.00564 -0.00489 -0.00016 0.05002 24 R24 0.00544 -0.00432 0.00026 0.05054 25 R25 0.00275 -0.01338 -0.00012 0.05534 26 R26 0.00874 -0.01633 -0.00013 0.06519 27 A1 0.00694 -0.04301 -0.00010 0.06739 28 A2 0.00551 0.02774 0.00024 0.07840 29 A3 -0.00994 0.01932 -0.00065 0.08684 30 A4 0.01564 -0.04069 -0.00038 0.09002 31 A5 -0.02915 0.01248 0.00005 0.09889 32 A6 0.01559 0.02884 -0.00004 0.10102 33 A7 -0.01397 0.01508 -0.00034 0.10815 34 A8 -0.04666 0.02962 0.00037 0.11027 35 A9 0.06212 -0.02283 -0.00017 0.11567 36 A10 0.00047 0.00875 0.00018 0.13389 37 A11 0.02395 -0.02307 -0.00095 0.14052 38 A12 0.06842 -0.09277 -0.00056 0.15507 39 A13 -0.01304 0.01003 -0.00113 0.15938 40 A14 -0.02837 0.03710 0.00059 0.22976 41 A15 0.05799 -0.01253 -0.00117 0.27195 42 A16 -0.01454 -0.00465 0.00033 0.29084 43 A17 0.00713 -0.00086 -0.00065 0.29475 44 A18 0.07536 -0.09367 -0.00022 0.33176 45 A19 -0.01162 -0.01009 -0.00153 0.33388 46 A20 0.01933 0.00451 0.00092 0.34498 47 A21 -0.01632 0.01466 0.00077 0.35571 48 A22 0.00351 0.00024 0.00017 0.36242 49 A23 0.00596 -0.02426 -0.00239 0.39201 50 A24 0.00008 0.01303 0.00021 0.39834 51 A25 -0.02412 0.02642 -0.00035 0.40106 52 A26 -0.01084 0.02337 0.00001 0.40172 53 A27 0.02735 -0.03836 -0.00042 0.40283 54 A28 0.01767 0.00679 -0.00031 0.40796 55 A29 -0.00428 -0.02373 0.00010 0.41278 56 A30 -0.00444 0.00209 -0.00029 0.42506 57 A31 -0.06125 0.07022 0.00052 0.42883 58 A32 0.14229 -0.09357 -0.00053 0.44887 59 A33 0.00589 -0.01957 0.00472 0.47224 60 A34 -0.00689 -0.01329 0.00251 0.56930 61 A35 -0.05693 0.03407 0.00201 0.62224 62 A36 -0.00657 0.01577 0.00228 0.96570 63 A37 -0.01330 0.01706 -0.00064 1.00084 64 A38 -0.00528 -0.00058 0.000001000.00000 65 A39 0.17008 -0.07537 0.000001000.00000 66 A40 -0.01420 -0.02126 0.000001000.00000 67 A41 0.02150 0.01425 0.000001000.00000 68 A42 0.11168 -0.08988 0.000001000.00000 69 A43 -0.01974 -0.00460 0.000001000.00000 70 A44 -0.04523 0.03446 0.000001000.00000 71 A45 -0.00494 0.00911 0.000001000.00000 72 A46 -0.03570 0.00822 0.000001000.00000 73 A47 -0.00285 -0.01947 0.000001000.00000 74 A48 -0.01940 0.01063 0.000001000.00000 75 A49 0.01398 -0.00544 0.000001000.00000 76 A50 0.00545 -0.00511 0.000001000.00000 77 A51 -0.01676 0.00725 0.000001000.00000 78 A52 0.00848 -0.00074 0.000001000.00000 79 A53 0.00827 -0.00639 0.000001000.00000 80 D1 -0.07770 0.00236 0.000001000.00000 81 D2 -0.09287 -0.00479 0.000001000.00000 82 D3 -0.06063 0.03193 0.000001000.00000 83 D4 -0.07579 0.02478 0.000001000.00000 84 D5 0.03342 0.02991 0.000001000.00000 85 D6 0.20601 -0.12548 0.000001000.00000 86 D7 0.09676 -0.00847 0.000001000.00000 87 D8 0.01614 0.00741 0.000001000.00000 88 D9 0.18873 -0.14798 0.000001000.00000 89 D10 0.07948 -0.03098 0.000001000.00000 90 D11 0.05925 -0.00197 0.000001000.00000 91 D12 -0.09924 0.11477 0.000001000.00000 92 D13 0.01779 0.00510 0.000001000.00000 93 D14 0.04405 -0.00208 0.000001000.00000 94 D15 -0.11443 0.11467 0.000001000.00000 95 D16 0.00260 0.00500 0.000001000.00000 96 D17 -0.12717 0.09001 0.000001000.00000 97 D18 -0.11935 0.08707 0.000001000.00000 98 D19 -0.11631 0.11839 0.000001000.00000 99 D20 0.04042 -0.05967 0.000001000.00000 100 D21 0.04823 -0.06262 0.000001000.00000 101 D22 0.05127 -0.03130 0.000001000.00000 102 D23 -0.02370 0.01385 0.000001000.00000 103 D24 -0.01588 0.01090 0.000001000.00000 104 D25 -0.01284 0.04222 0.000001000.00000 105 D26 0.02095 -0.01459 0.000001000.00000 106 D27 0.01629 -0.01880 0.000001000.00000 107 D28 0.00084 -0.01138 0.000001000.00000 108 D29 0.02161 -0.00668 0.000001000.00000 109 D30 0.01696 -0.01088 0.000001000.00000 110 D31 0.00151 -0.00347 0.000001000.00000 111 D32 0.04455 -0.02560 0.000001000.00000 112 D33 0.03990 -0.02981 0.000001000.00000 113 D34 0.02445 -0.02239 0.000001000.00000 114 D35 0.15784 -0.12914 0.000001000.00000 115 D36 0.15493 -0.08272 0.000001000.00000 116 D37 0.15932 -0.08955 0.000001000.00000 117 D38 0.00682 -0.01470 0.000001000.00000 118 D39 0.00391 0.03172 0.000001000.00000 119 D40 0.00831 0.02489 0.000001000.00000 120 D41 0.05157 -0.06803 0.000001000.00000 121 D42 0.04866 -0.02161 0.000001000.00000 122 D43 0.05306 -0.02844 0.000001000.00000 123 D44 0.02192 -0.00350 0.000001000.00000 124 D45 0.04032 0.00316 0.000001000.00000 125 D46 0.03457 -0.00472 0.000001000.00000 126 D47 0.02408 -0.01138 0.000001000.00000 127 D48 0.04248 -0.00473 0.000001000.00000 128 D49 0.03673 -0.01261 0.000001000.00000 129 D50 0.01909 0.01636 0.000001000.00000 130 D51 0.03748 0.02302 0.000001000.00000 131 D52 0.03173 0.01514 0.000001000.00000 132 D53 -0.04108 0.01706 0.000001000.00000 133 D54 -0.02270 -0.03823 0.000001000.00000 134 D55 -0.02492 -0.03081 0.000001000.00000 135 D56 -0.01984 0.03741 0.000001000.00000 136 D57 -0.00147 -0.01789 0.000001000.00000 137 D58 -0.00368 -0.01047 0.000001000.00000 138 D59 -0.02755 0.04370 0.000001000.00000 139 D60 -0.00918 -0.01159 0.000001000.00000 140 D61 -0.01139 -0.00418 0.000001000.00000 141 D62 0.03855 -0.08361 0.000001000.00000 142 D63 0.01248 -0.02789 0.000001000.00000 143 D64 0.01422 -0.05133 0.000001000.00000 144 D65 0.04896 -0.00959 0.000001000.00000 145 D66 0.18251 -0.06260 0.000001000.00000 146 D67 0.06850 -0.01141 0.000001000.00000 147 D68 -0.03823 0.01090 0.000001000.00000 148 D69 -0.23765 0.09450 0.000001000.00000 149 D70 -0.05840 -0.00947 0.000001000.00000 150 D71 0.12825 -0.11302 0.000001000.00000 151 D72 0.12305 -0.13224 0.000001000.00000 152 D73 -0.07117 -0.02942 0.000001000.00000 153 D74 0.10808 -0.13339 0.000001000.00000 154 D75 -0.02744 0.02677 0.000001000.00000 155 D76 -0.03264 0.00754 0.000001000.00000 156 D77 -0.22686 0.11037 0.000001000.00000 157 D78 -0.04761 0.00640 0.000001000.00000 158 D79 -0.01545 -0.02469 0.000001000.00000 159 D80 -0.00434 0.00011 0.000001000.00000 160 D81 -0.17792 0.09038 0.000001000.00000 161 D82 -0.16681 0.11518 0.000001000.00000 162 D83 -0.01575 -0.04607 0.000001000.00000 163 D84 -0.00464 -0.02127 0.000001000.00000 164 D85 0.07186 0.02722 0.000001000.00000 165 D86 0.07253 0.00415 0.000001000.00000 166 D87 0.10838 0.04368 0.000001000.00000 167 D88 0.10906 0.02060 0.000001000.00000 168 D89 0.08461 0.03351 0.000001000.00000 169 D90 0.08529 0.01043 0.000001000.00000 170 D91 0.25622 -0.07284 0.000001000.00000 171 D92 0.25690 -0.09592 0.000001000.00000 172 D93 0.05817 0.02813 0.000001000.00000 173 D94 0.06685 0.04771 0.000001000.00000 174 D95 -0.08800 -0.02401 0.000001000.00000 175 D96 -0.08735 -0.04235 0.000001000.00000 RFO step: Lambda0=1.585553358D-06 Lambda=-2.01270273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00892989 RMS(Int)= 0.00007140 Iteration 2 RMS(Cart)= 0.00007820 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00020 0.00000 -0.00044 -0.00044 2.07772 R2 2.63596 0.00229 0.00000 0.00396 0.00397 2.63993 R3 2.62419 0.00511 0.00000 0.01175 0.01176 2.63595 R4 2.07755 0.00003 0.00000 0.00018 0.00018 2.07773 R5 2.63842 -0.00149 0.00000 -0.00383 -0.00381 2.63460 R6 2.08318 0.00023 0.00000 -0.00027 -0.00027 2.08291 R7 2.81364 0.00076 0.00000 0.00179 0.00180 2.81545 R8 4.11763 0.00043 0.00000 -0.01479 -0.01480 4.10283 R9 2.08293 -0.00001 0.00000 0.00001 0.00001 2.08294 R10 2.81725 0.00012 0.00000 -0.00162 -0.00161 2.81565 R11 4.08936 0.00086 0.00000 0.01163 0.01164 4.10101 R12 2.12774 0.00006 0.00000 0.00038 0.00038 2.12813 R13 2.12469 -0.00002 0.00000 -0.00062 -0.00062 2.12407 R14 2.87508 0.00119 0.00000 0.00111 0.00112 2.87620 R15 2.12402 0.00000 0.00000 -0.00007 -0.00004 2.12398 R16 2.12829 -0.00007 0.00000 -0.00007 -0.00007 2.12822 R17 5.51143 -0.00040 0.00000 -0.04172 -0.04175 5.46968 R18 2.06399 -0.00003 0.00000 0.00071 0.00071 2.06471 R19 2.66472 0.00042 0.00000 -0.00001 -0.00002 2.66470 R20 2.81399 -0.00088 0.00000 -0.00189 -0.00189 2.81210 R21 2.06495 -0.00008 0.00000 -0.00025 -0.00025 2.06470 R22 2.81585 -0.00106 0.00000 -0.00425 -0.00424 2.81161 R23 2.30531 0.00153 0.00000 0.00132 0.00132 2.30663 R24 2.30785 -0.00169 0.00000 -0.00160 -0.00160 2.30625 R25 2.66312 0.00056 0.00000 0.00105 0.00104 2.66415 R26 2.66193 -0.00002 0.00000 0.00222 0.00220 2.66413 A1 2.10070 0.00027 0.00000 0.00031 0.00032 2.10101 A2 2.10726 0.00055 0.00000 0.00042 0.00043 2.10770 A3 2.06243 -0.00083 0.00000 -0.00050 -0.00053 2.06191 A4 2.10337 -0.00017 0.00000 -0.00218 -0.00217 2.10120 A5 2.05986 0.00036 0.00000 0.00145 0.00143 2.06129 A6 2.10718 -0.00019 0.00000 0.00084 0.00085 2.10804 A7 2.10030 0.00032 0.00000 0.00238 0.00239 2.10269 A8 2.09579 -0.00051 0.00000 -0.00677 -0.00681 2.08898 A9 1.61890 -0.00041 0.00000 0.00026 0.00030 1.61920 A10 2.02043 0.00023 0.00000 0.00192 0.00194 2.02236 A11 1.70495 0.00013 0.00000 -0.00186 -0.00188 1.70306 A12 1.73256 0.00017 0.00000 0.00798 0.00798 1.74054 A13 2.10220 -0.00047 0.00000 0.00157 0.00157 2.10377 A14 2.08697 0.00036 0.00000 0.00121 0.00116 2.08813 A15 1.61696 0.00026 0.00000 0.00089 0.00090 1.61786 A16 2.02334 0.00005 0.00000 -0.00171 -0.00167 2.02166 A17 1.69631 0.00030 0.00000 0.00629 0.00626 1.70258 A18 1.75346 -0.00043 0.00000 -0.00983 -0.00981 1.74365 A19 1.87608 0.00016 0.00000 -0.00264 -0.00260 1.87347 A20 1.92127 0.00028 0.00000 0.00310 0.00312 1.92439 A21 1.98245 -0.00053 0.00000 -0.00142 -0.00152 1.98092 A22 1.85425 -0.00020 0.00000 0.00031 0.00030 1.85455 A23 1.90592 0.00020 0.00000 -0.00057 -0.00058 1.90534 A24 1.91894 0.00011 0.00000 0.00121 0.00127 1.92021 A25 1.97686 0.00105 0.00000 0.00520 0.00509 1.98195 A26 1.92678 -0.00008 0.00000 -0.00256 -0.00251 1.92427 A27 1.87129 -0.00047 0.00000 0.00101 0.00102 1.87232 A28 1.92177 -0.00064 0.00000 -0.00158 -0.00151 1.92026 A29 1.90495 0.00000 0.00000 -0.00018 -0.00018 1.90477 A30 1.85755 0.00009 0.00000 -0.00226 -0.00229 1.85527 A31 1.30978 0.00013 0.00000 0.01269 0.01270 1.32248 A32 1.56394 0.00004 0.00000 0.00007 0.00009 1.56403 A33 1.87051 0.00024 0.00000 0.00425 0.00423 1.87474 A34 1.73822 -0.00034 0.00000 0.00179 0.00178 1.73999 A35 2.20171 -0.00008 0.00000 -0.00289 -0.00289 2.19883 A36 2.10236 -0.00026 0.00000 -0.00132 -0.00134 2.10102 A37 1.86604 0.00034 0.00000 0.00116 0.00115 1.86720 A38 1.87727 0.00030 0.00000 -0.00147 -0.00147 1.87579 A39 1.57251 -0.00037 0.00000 -0.00742 -0.00741 1.56509 A40 1.72980 0.00010 0.00000 0.00597 0.00595 1.73574 A41 1.72597 0.00002 0.00000 -0.00371 -0.00374 1.72224 A42 2.23018 -0.00030 0.00000 -0.00085 -0.00084 2.22933 A43 0.98699 0.00013 0.00000 0.00244 0.00247 0.98947 A44 2.19652 0.00031 0.00000 0.00180 0.00180 2.19832 A45 1.86709 -0.00014 0.00000 0.00052 0.00051 1.86760 A46 2.10231 -0.00017 0.00000 -0.00029 -0.00029 2.10202 A47 1.88345 -0.00004 0.00000 0.00005 0.00004 1.88349 A48 2.35440 -0.00014 0.00000 -0.00083 -0.00083 2.35357 A49 1.90458 -0.00035 0.00000 -0.00142 -0.00141 1.90318 A50 2.02419 0.00049 0.00000 0.00225 0.00224 2.02643 A51 2.35133 0.00007 0.00000 0.00265 0.00264 2.35397 A52 1.90344 0.00019 0.00000 -0.00030 -0.00029 1.90316 A53 2.02839 -0.00025 0.00000 -0.00233 -0.00233 2.02605 D1 -0.00473 0.00002 0.00000 0.00400 0.00400 -0.00073 D2 -2.97654 0.00005 0.00000 0.00317 0.00317 -2.97337 D3 2.96693 -0.00001 0.00000 0.00557 0.00556 2.97249 D4 -0.00488 0.00003 0.00000 0.00473 0.00472 -0.00016 D5 0.02420 0.00008 0.00000 -0.00080 -0.00079 0.02341 D6 -2.71713 -0.00010 0.00000 0.00585 0.00584 -2.71129 D7 1.77936 0.00004 0.00000 -0.00244 -0.00243 1.77693 D8 -2.94680 0.00014 0.00000 -0.00235 -0.00233 -2.94913 D9 0.59506 -0.00004 0.00000 0.00430 0.00430 0.59936 D10 -1.19163 0.00010 0.00000 -0.00399 -0.00398 -1.19561 D11 2.94923 0.00013 0.00000 -0.00001 -0.00001 2.94923 D12 -0.60329 -0.00003 0.00000 0.00256 0.00256 -0.60073 D13 1.20504 -0.00031 0.00000 -0.00813 -0.00812 1.19692 D14 -0.02219 0.00016 0.00000 -0.00054 -0.00054 -0.02272 D15 2.70848 0.00000 0.00000 0.00203 0.00203 2.71050 D16 -1.76638 -0.00028 0.00000 -0.00866 -0.00866 -1.77503 D17 1.55986 0.00015 0.00000 -0.02423 -0.02421 1.53565 D18 -2.71090 0.00015 0.00000 -0.02371 -0.02367 -2.73458 D19 -0.55060 0.00012 0.00000 -0.02078 -0.02072 -0.57132 D20 -1.19905 -0.00005 0.00000 -0.01810 -0.01809 -1.21714 D21 0.81338 -0.00005 0.00000 -0.01757 -0.01756 0.79582 D22 2.97368 -0.00007 0.00000 -0.01464 -0.01460 2.95908 D23 -3.00113 -0.00036 0.00000 -0.02077 -0.02077 -3.02190 D24 -0.98870 -0.00036 0.00000 -0.02025 -0.02024 -1.00894 D25 1.17160 -0.00038 0.00000 -0.01731 -0.01728 1.15432 D26 -1.19979 -0.00022 0.00000 0.00060 0.00060 -1.19919 D27 1.03378 -0.00024 0.00000 -0.00149 -0.00148 1.03231 D28 2.97402 0.00006 0.00000 0.00177 0.00178 2.97580 D29 0.91409 0.00005 0.00000 0.00282 0.00282 0.91691 D30 -3.13553 0.00003 0.00000 0.00073 0.00075 -3.13478 D31 -1.19529 0.00034 0.00000 0.00399 0.00400 -1.19129 D32 2.97010 0.00037 0.00000 0.00624 0.00627 2.97637 D33 -1.07952 0.00035 0.00000 0.00416 0.00419 -1.07533 D34 0.86072 0.00065 0.00000 0.00741 0.00745 0.86817 D35 0.59549 0.00046 0.00000 -0.01836 -0.01837 0.57712 D36 2.75964 0.00034 0.00000 -0.01855 -0.01854 2.74111 D37 -1.50699 0.00014 0.00000 -0.02200 -0.02198 -1.52897 D38 -2.93906 0.00019 0.00000 -0.01518 -0.01522 -2.95427 D39 -0.77490 0.00006 0.00000 -0.01538 -0.01538 -0.79028 D40 1.24165 -0.00013 0.00000 -0.01883 -0.01883 1.22282 D41 -1.13478 0.00032 0.00000 -0.01380 -0.01383 -1.14860 D42 1.02938 0.00019 0.00000 -0.01400 -0.01399 1.01539 D43 3.04593 -0.00001 0.00000 -0.01745 -0.01744 3.02849 D44 -1.04041 -0.00067 0.00000 0.00065 0.00064 -1.03977 D45 1.19259 -0.00042 0.00000 -0.00077 -0.00074 1.19185 D46 -2.98044 -0.00065 0.00000 -0.00188 -0.00187 -2.98231 D47 3.12848 -0.00028 0.00000 -0.00192 -0.00195 3.12653 D48 -0.92171 -0.00002 0.00000 -0.00334 -0.00333 -0.92504 D49 1.18845 -0.00025 0.00000 -0.00444 -0.00446 1.18398 D50 1.06671 -0.00031 0.00000 0.00050 0.00047 1.06718 D51 -2.98348 -0.00005 0.00000 -0.00091 -0.00091 -2.98439 D52 -0.87332 -0.00028 0.00000 -0.00202 -0.00205 -0.87537 D53 -0.03099 0.00018 0.00000 0.02742 0.02745 -0.00354 D54 -2.19788 0.00001 0.00000 0.02817 0.02817 -2.16971 D55 2.05227 0.00026 0.00000 0.03190 0.03190 2.08417 D56 -2.12461 0.00019 0.00000 0.03211 0.03215 -2.09245 D57 1.99169 0.00002 0.00000 0.03286 0.03287 2.02457 D58 -0.04134 0.00027 0.00000 0.03660 0.03660 -0.00474 D59 2.13057 0.00026 0.00000 0.03138 0.03141 2.16198 D60 -0.03631 0.00008 0.00000 0.03213 0.03213 -0.00418 D61 -2.06935 0.00034 0.00000 0.03586 0.03586 -2.03349 D62 -0.70391 -0.00038 0.00000 -0.00036 -0.00030 -0.70421 D63 1.49166 0.00046 0.00000 0.00336 0.00335 1.49501 D64 -2.72906 0.00017 0.00000 0.00101 0.00103 -2.72803 D65 -1.24197 -0.00019 0.00000 -0.00568 -0.00569 -1.24766 D66 1.38666 0.00000 0.00000 -0.01020 -0.01022 1.37644 D67 -3.06632 -0.00001 0.00000 -0.00866 -0.00867 -3.07499 D68 0.00501 -0.00035 0.00000 -0.00123 -0.00122 0.00379 D69 -1.79876 -0.00026 0.00000 0.00896 0.00895 -1.78981 D70 1.84944 -0.00018 0.00000 0.00510 0.00509 1.85453 D71 1.79440 -0.00015 0.00000 0.00095 0.00097 1.79537 D72 2.63322 -0.00011 0.00000 0.00570 0.00568 2.63889 D73 -0.00937 -0.00005 0.00000 0.01114 0.01114 0.00177 D74 -2.64435 0.00003 0.00000 0.00728 0.00727 -2.63708 D75 -1.84572 -0.00021 0.00000 -0.00544 -0.00541 -1.85113 D76 -1.00690 -0.00018 0.00000 -0.00069 -0.00071 -1.00760 D77 2.63370 -0.00011 0.00000 0.00475 0.00476 2.63846 D78 -0.00128 -0.00004 0.00000 0.00089 0.00089 -0.00039 D79 1.21332 -0.00016 0.00000 -0.00681 -0.00679 1.20652 D80 -1.93230 -0.00015 0.00000 -0.00669 -0.00668 -1.93898 D81 -0.44892 0.00006 0.00000 -0.00768 -0.00768 -0.45659 D82 2.68865 0.00007 0.00000 -0.00757 -0.00756 2.68109 D83 -3.12611 0.00007 0.00000 -0.00113 -0.00114 -3.12725 D84 0.01145 0.00008 0.00000 -0.00102 -0.00102 0.01043 D85 -1.20993 0.00031 0.00000 0.00532 0.00533 -1.20460 D86 1.93882 0.00030 0.00000 0.00040 0.00041 1.93923 D87 -1.59524 0.00015 0.00000 0.00025 0.00024 -1.59500 D88 1.55351 0.00014 0.00000 -0.00466 -0.00468 1.54883 D89 3.12515 -0.00001 0.00000 0.00443 0.00443 3.12959 D90 -0.00928 -0.00002 0.00000 -0.00049 -0.00048 -0.00977 D91 0.45731 -0.00010 0.00000 0.00011 0.00011 0.45742 D92 -2.67713 -0.00012 0.00000 -0.00481 -0.00481 -2.68193 D93 -0.01727 -0.00009 0.00000 0.00072 0.00073 -0.01654 D94 3.12115 -0.00008 0.00000 0.00080 0.00081 3.12196 D95 0.01645 0.00007 0.00000 -0.00015 -0.00016 0.01629 D96 -3.11947 0.00006 0.00000 -0.00407 -0.00406 -3.12353 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.045874 0.001800 NO RMS Displacement 0.008925 0.001200 NO Predicted change in Energy=-1.018165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258882 -0.756946 0.227344 2 1 0 -1.997201 -1.188681 -0.463559 3 6 0 -0.781288 0.540986 0.030199 4 1 0 -1.138797 1.142363 -0.817979 5 6 0 -0.630159 -1.550607 1.186776 6 1 0 -0.849319 -2.628911 1.251124 7 6 0 0.296576 0.968787 0.804092 8 1 0 0.821012 1.907934 0.563445 9 6 0 -0.088236 -0.922335 2.424236 10 1 0 -0.921016 -0.900529 3.182017 11 1 0 0.721392 -1.565573 2.864849 12 6 0 0.429409 0.492787 2.209726 13 1 0 1.499398 0.566257 2.545907 14 1 0 -0.155578 1.202369 2.859819 15 6 0 1.195360 -1.698527 0.020854 16 1 0 0.667101 -2.309466 -0.714988 17 6 0 1.674464 -0.387790 -0.181159 18 1 0 1.580805 0.194866 -1.100671 19 8 0 2.142198 -3.436814 1.553243 20 8 0 3.647929 0.689201 0.919207 21 8 0 3.069098 -1.407849 1.426455 22 6 0 2.085404 -2.336123 1.028693 23 6 0 2.859390 -0.216631 0.702199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099481 0.000000 3 C 1.396993 2.171173 0.000000 4 H 2.171289 2.509231 1.099487 0.000000 5 C 1.394883 2.173338 2.394842 3.395562 0.000000 6 H 2.172584 2.516353 3.397578 4.311322 1.102231 7 C 2.393792 3.394558 1.394172 2.172910 2.711573 8 H 3.397132 4.311159 2.172617 2.516999 3.802097 9 C 2.494814 3.471951 2.890163 3.984798 1.489870 10 H 2.977392 3.812012 3.468637 4.496755 2.118534 11 H 3.395849 4.314058 3.838082 4.935224 2.154726 12 C 2.888251 3.982741 2.493682 3.471054 2.518843 13 H 3.838581 4.935879 3.395726 4.313664 3.295962 14 H 3.462097 4.489269 2.972489 3.807429 3.256252 15 C 2.636762 3.269104 2.987079 3.771284 2.171122 16 H 2.647209 2.901358 3.283018 3.897050 2.423934 17 C 2.984572 3.768594 2.634011 3.265171 2.921417 18 H 3.276185 3.888733 2.641618 2.893769 3.628698 19 O 4.528470 5.124082 5.166171 6.111995 3.373135 20 O 5.162054 6.107862 4.519985 5.112329 4.836359 21 O 4.537946 5.411800 4.535743 5.408091 3.709762 22 C 3.784204 4.495676 4.182423 5.089747 2.831308 23 C 4.180621 5.088257 3.778903 4.488129 3.767129 6 7 8 9 10 6 H 0.000000 7 C 3.802150 0.000000 8 H 4.883223 1.102243 0.000000 9 C 2.206318 2.519780 3.507092 0.000000 10 H 2.592450 3.260583 4.216520 1.126157 0.000000 11 H 2.490368 3.293959 4.167929 1.124007 1.800106 12 C 3.507002 1.489976 2.205954 1.522019 2.170328 13 H 4.171575 2.154699 2.488063 2.179746 2.900776 14 H 4.212824 2.117786 2.593238 2.169939 2.260947 15 C 2.561228 2.921616 3.666211 2.833079 3.887004 16 H 2.503431 3.632056 4.409596 3.514170 4.437777 17 C 3.666543 2.170160 2.559915 3.190757 4.279061 18 H 4.405696 2.424112 2.506226 4.056945 5.079410 19 O 3.113383 4.834963 5.593886 3.472185 4.297548 20 O 5.598684 3.364964 3.098925 4.338328 5.340674 21 O 4.108008 3.704405 4.097938 3.346648 4.388665 22 C 2.957667 3.764675 4.452770 2.944664 3.966900 23 C 4.458132 2.825529 2.947544 3.485962 4.572601 11 12 13 14 15 11 H 0.000000 12 C 2.179744 0.000000 13 H 2.291662 1.123962 0.000000 14 H 2.903550 1.126205 1.800590 0.000000 15 C 2.886283 3.190564 3.405522 4.277844 0.000000 16 H 3.656714 4.057471 4.426730 5.078290 1.092596 17 C 3.402011 2.835826 2.894433 3.889113 1.410100 18 H 4.423017 3.517555 3.666345 4.440221 2.234127 19 O 2.690825 4.336632 4.174105 5.339375 2.503270 20 O 4.175421 3.473167 2.697675 4.300695 3.538838 21 O 2.757821 3.345727 2.759389 4.389340 2.360319 22 C 2.413658 3.484234 3.327034 4.571208 1.488101 23 C 3.326820 2.946306 2.421105 3.969750 2.330075 16 17 18 19 20 16 H 0.000000 17 C 2.234411 0.000000 18 H 2.693564 1.092594 0.000000 19 O 2.931160 3.538852 4.532937 0.000000 20 O 4.532982 2.503053 2.932111 4.437704 0.000000 21 O 3.341898 2.360073 3.342166 2.234260 2.233822 22 C 2.247825 2.329938 3.345850 1.220615 3.406766 23 C 3.345820 1.487840 2.248211 3.407084 1.220416 21 22 23 21 O 0.000000 22 C 1.409809 0.000000 23 C 1.409796 2.279890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307338 -0.696303 -0.665122 2 1 0 -2.916642 -1.250190 -1.393693 3 6 0 -2.305626 0.700686 -0.662441 4 1 0 -2.912976 1.259034 -1.389247 5 6 0 -1.371954 -1.356815 0.131419 6 1 0 -1.214930 -2.442654 0.025547 7 6 0 -1.368927 1.354752 0.136625 8 1 0 -1.207952 2.440552 0.036301 9 6 0 -0.965908 -0.765459 1.437229 10 1 0 -1.691249 -1.137446 2.214233 11 1 0 0.045511 -1.150298 1.741074 12 6 0 -0.966890 0.756556 1.440679 13 1 0 0.042691 1.141343 1.750478 14 1 0 -1.696564 1.123494 2.216094 15 6 0 0.293314 -0.705290 -1.099910 16 1 0 -0.063022 -1.347675 -1.908695 17 6 0 0.291787 0.704809 -1.099983 18 1 0 -0.067500 1.345886 -1.908498 19 8 0 1.889447 -2.217126 0.097200 20 8 0 1.882522 2.220572 0.098891 21 8 0 2.076957 0.002174 0.274577 22 6 0 1.426614 -1.138663 -0.238361 23 6 0 1.423466 1.141225 -0.238293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198752 0.8808276 0.6753895 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 470.5452602264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000656 0.000431 -0.000105 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504175252111E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000312171 -0.000168843 0.000348304 2 1 0.000016991 -0.000014388 0.000018829 3 6 -0.000183985 -0.000381814 -0.000094918 4 1 -0.000012589 -0.000003201 0.000006044 5 6 -0.000169692 0.000467718 -0.000347609 6 1 0.000021203 0.000030235 -0.000014267 7 6 0.000066305 -0.000022708 0.000311360 8 1 -0.000019860 -0.000008233 -0.000050702 9 6 -0.000045348 -0.000043360 -0.000153984 10 1 -0.000025745 0.000018269 -0.000037285 11 1 -0.000004801 -0.000028155 -0.000002728 12 6 0.000033314 0.000099899 -0.000028386 13 1 0.000045647 -0.000022526 -0.000050469 14 1 0.000033318 0.000016775 0.000011628 15 6 -0.000095495 -0.000001471 -0.000078086 16 1 -0.000054782 0.000039806 0.000018425 17 6 -0.000140588 0.000020708 -0.000106739 18 1 0.000012696 0.000021256 0.000010556 19 8 -0.000003595 0.000202102 -0.000046775 20 8 0.000166623 0.000210095 0.000016543 21 8 -0.000105659 -0.000088580 -0.000055667 22 6 0.000161099 -0.000057363 0.000112066 23 6 -0.000007230 -0.000286222 0.000213861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467718 RMS 0.000138341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567675 RMS 0.000067813 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09414 -0.00010 0.00348 0.00746 0.00857 Eigenvalues --- 0.01130 0.01140 0.01372 0.01630 0.01782 Eigenvalues --- 0.02096 0.02363 0.02525 0.02814 0.03018 Eigenvalues --- 0.03396 0.03559 0.03725 0.04017 0.04191 Eigenvalues --- 0.04425 0.04657 0.04984 0.05056 0.05524 Eigenvalues --- 0.06518 0.06736 0.07841 0.08667 0.08994 Eigenvalues --- 0.09883 0.10097 0.10812 0.11021 0.11573 Eigenvalues --- 0.13404 0.14066 0.15514 0.16005 0.22973 Eigenvalues --- 0.27270 0.29133 0.29509 0.33253 0.33449 Eigenvalues --- 0.34576 0.35631 0.36254 0.39293 0.39838 Eigenvalues --- 0.40112 0.40175 0.40297 0.40799 0.41279 Eigenvalues --- 0.42521 0.42902 0.44901 0.47493 0.57044 Eigenvalues --- 0.62299 0.96639 1.001431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53440 0.50327 0.16744 -0.16363 -0.15203 D9 R19 D74 D72 D35 1 -0.14764 -0.13928 -0.13356 -0.13160 -0.12878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00424 -0.00041 0.00001 -0.09414 2 R2 -0.04866 0.16744 0.00005 -0.00010 3 R3 0.07024 -0.15203 -0.00010 0.00348 4 R4 -0.00425 0.00052 0.00000 0.00746 5 R5 0.04963 -0.16363 0.00000 0.00857 6 R6 -0.00464 -0.00365 0.00000 0.01130 7 R7 0.00343 -0.02737 -0.00001 0.01140 8 R8 -0.21614 0.53440 0.00001 0.01372 9 R9 -0.00464 0.00106 0.00001 0.01630 10 R10 0.02353 -0.05153 -0.00002 0.01782 11 R11 -0.23069 0.50327 -0.00001 0.02096 12 R12 -0.00809 0.00536 -0.00002 0.02363 13 R13 -0.00778 0.00086 -0.00003 0.02525 14 R14 0.01014 0.01673 0.00004 0.02814 15 R15 0.00603 0.00343 0.00005 0.03018 16 R16 -0.00809 0.00322 0.00000 0.03396 17 R17 0.12008 0.06114 -0.00001 0.03559 18 R18 -0.00325 -0.01732 0.00002 0.03725 19 R19 0.05051 -0.13928 0.00002 0.04017 20 R20 0.00720 0.02391 0.00001 0.04191 21 R21 -0.00325 -0.02000 -0.00001 0.04425 22 R22 0.00497 0.02444 0.00001 0.04657 23 R23 0.00544 -0.00461 -0.00001 0.04984 24 R24 0.00547 -0.00435 -0.00005 0.05056 25 R25 0.00248 -0.01363 0.00001 0.05524 26 R26 0.00835 -0.01572 -0.00001 0.06518 27 A1 0.00702 -0.04378 0.00000 0.06736 28 A2 0.00553 0.02775 -0.00002 0.07841 29 A3 -0.01012 0.02013 -0.00013 0.08667 30 A4 0.01562 -0.04124 -0.00006 0.08994 31 A5 -0.02896 0.01241 0.00004 0.09883 32 A6 0.01540 0.02922 -0.00001 0.10097 33 A7 -0.01435 0.01595 0.00001 0.10812 34 A8 -0.04647 0.02846 -0.00005 0.11021 35 A9 0.06231 -0.02448 -0.00003 0.11573 36 A10 -0.00018 0.00918 -0.00001 0.13404 37 A11 0.02381 -0.02173 0.00011 0.14066 38 A12 0.06794 -0.09042 0.00010 0.15514 39 A13 -0.01339 0.01185 0.00010 0.16005 40 A14 -0.02786 0.03598 -0.00005 0.22973 41 A15 0.05800 -0.01550 0.00007 0.27270 42 A16 -0.01428 -0.00628 0.00009 0.29133 43 A17 0.00625 0.00174 -0.00004 0.29509 44 A18 0.07617 -0.09152 -0.00006 0.33253 45 A19 -0.01132 -0.01090 0.00017 0.33449 46 A20 0.01902 0.00471 -0.00014 0.34576 47 A21 -0.01621 0.01589 -0.00005 0.35631 48 A22 0.00342 0.00070 0.00004 0.36254 49 A23 0.00598 -0.02519 0.00028 0.39293 50 A24 0.00000 0.01268 -0.00004 0.39838 51 A25 -0.02412 0.02639 0.00003 0.40112 52 A26 -0.01133 0.02374 -0.00001 0.40175 53 A27 0.02712 -0.03769 0.00004 0.40297 54 A28 0.01824 0.00664 0.00006 0.40799 55 A29 -0.00426 -0.02370 -0.00001 0.41279 56 A30 -0.00426 0.00119 0.00000 0.42521 57 A31 -0.06281 0.06927 -0.00002 0.42902 58 A32 0.14280 -0.09136 0.00007 0.44901 59 A33 0.00542 -0.01990 0.00054 0.47493 60 A34 -0.00728 -0.01395 -0.00025 0.57044 61 A35 -0.05706 0.03338 -0.00027 0.62299 62 A36 -0.00700 0.01707 -0.00034 0.96639 63 A37 -0.01346 0.01656 0.00010 1.00143 64 A38 -0.00520 0.00006 0.000001000.00000 65 A39 0.17039 -0.07413 0.000001000.00000 66 A40 -0.01484 -0.02535 0.000001000.00000 67 A41 0.02188 0.01423 0.000001000.00000 68 A42 0.11178 -0.08974 0.000001000.00000 69 A43 -0.02050 -0.00537 0.000001000.00000 70 A44 -0.04444 0.03274 0.000001000.00000 71 A45 -0.00502 0.00986 0.000001000.00000 72 A46 -0.03561 0.00974 0.000001000.00000 73 A47 -0.00277 -0.01937 0.000001000.00000 74 A48 -0.01911 0.01081 0.000001000.00000 75 A49 0.01409 -0.00549 0.000001000.00000 76 A50 0.00506 -0.00525 0.000001000.00000 77 A51 -0.01675 0.00837 0.000001000.00000 78 A52 0.00852 -0.00103 0.000001000.00000 79 A53 0.00823 -0.00730 0.000001000.00000 80 D1 -0.07793 0.00039 0.000001000.00000 81 D2 -0.09297 -0.00520 0.000001000.00000 82 D3 -0.06128 0.03047 0.000001000.00000 83 D4 -0.07633 0.02488 0.000001000.00000 84 D5 0.03314 0.02798 0.000001000.00000 85 D6 0.20454 -0.12464 0.000001000.00000 86 D7 0.09660 -0.00982 0.000001000.00000 87 D8 0.01628 0.00498 0.000001000.00000 88 D9 0.18768 -0.14764 0.000001000.00000 89 D10 0.07975 -0.03282 0.000001000.00000 90 D11 0.05902 -0.00014 0.000001000.00000 91 D12 -0.09969 0.11474 0.000001000.00000 92 D13 0.01851 0.00541 0.000001000.00000 93 D14 0.04392 0.00137 0.000001000.00000 94 D15 -0.11479 0.11625 0.000001000.00000 95 D16 0.00340 0.00692 0.000001000.00000 96 D17 -0.12428 0.08936 0.000001000.00000 97 D18 -0.11663 0.08659 0.000001000.00000 98 D19 -0.11388 0.11864 0.000001000.00000 99 D20 0.04207 -0.05773 0.000001000.00000 100 D21 0.04973 -0.06051 0.000001000.00000 101 D22 0.05247 -0.02846 0.000001000.00000 102 D23 -0.02188 0.01333 0.000001000.00000 103 D24 -0.01423 0.01055 0.000001000.00000 104 D25 -0.01148 0.04260 0.000001000.00000 105 D26 0.02073 -0.01528 0.000001000.00000 106 D27 0.01669 -0.01992 0.000001000.00000 107 D28 0.00072 -0.01356 0.000001000.00000 108 D29 0.02091 -0.00656 0.000001000.00000 109 D30 0.01688 -0.01120 0.000001000.00000 110 D31 0.00091 -0.00484 0.000001000.00000 111 D32 0.04346 -0.02460 0.000001000.00000 112 D33 0.03942 -0.02924 0.000001000.00000 113 D34 0.02345 -0.02288 0.000001000.00000 114 D35 0.16002 -0.12878 0.000001000.00000 115 D36 0.15744 -0.08214 0.000001000.00000 116 D37 0.16157 -0.08935 0.000001000.00000 117 D38 0.00892 -0.01559 0.000001000.00000 118 D39 0.00635 0.03105 0.000001000.00000 119 D40 0.01048 0.02384 0.000001000.00000 120 D41 0.05298 -0.06482 0.000001000.00000 121 D42 0.05041 -0.01819 0.000001000.00000 122 D43 0.05454 -0.02540 0.000001000.00000 123 D44 0.02207 -0.00549 0.000001000.00000 124 D45 0.04026 0.00050 0.000001000.00000 125 D46 0.03509 -0.00605 0.000001000.00000 126 D47 0.02420 -0.01493 0.000001000.00000 127 D48 0.04239 -0.00895 0.000001000.00000 128 D49 0.03721 -0.01550 0.000001000.00000 129 D50 0.01892 0.01339 0.000001000.00000 130 D51 0.03711 0.01937 0.000001000.00000 131 D52 0.03194 0.01282 0.000001000.00000 132 D53 -0.04397 0.01711 0.000001000.00000 133 D54 -0.02542 -0.03867 0.000001000.00000 134 D55 -0.02816 -0.03017 0.000001000.00000 135 D56 -0.02328 0.03824 0.000001000.00000 136 D57 -0.00474 -0.01755 0.000001000.00000 137 D58 -0.00747 -0.00905 0.000001000.00000 138 D59 -0.03086 0.04475 0.000001000.00000 139 D60 -0.01231 -0.01103 0.000001000.00000 140 D61 -0.01505 -0.00254 0.000001000.00000 141 D62 0.03763 -0.08382 0.000001000.00000 142 D63 0.01163 -0.02805 0.000001000.00000 143 D64 0.01373 -0.05201 0.000001000.00000 144 D65 0.04937 -0.00899 0.000001000.00000 145 D66 0.18289 -0.06406 0.000001000.00000 146 D67 0.06906 -0.01177 0.000001000.00000 147 D68 -0.03812 0.01215 0.000001000.00000 148 D69 -0.23850 0.09458 0.000001000.00000 149 D70 -0.05902 -0.01225 0.000001000.00000 150 D71 0.12820 -0.10916 0.000001000.00000 151 D72 0.12287 -0.13160 0.000001000.00000 152 D73 -0.07218 -0.02673 0.000001000.00000 153 D74 0.10730 -0.13356 0.000001000.00000 154 D75 -0.02656 0.02912 0.000001000.00000 155 D76 -0.03189 0.00669 0.000001000.00000 156 D77 -0.22694 0.11155 0.000001000.00000 157 D78 -0.04746 0.00472 0.000001000.00000 158 D79 -0.01431 -0.02370 0.000001000.00000 159 D80 -0.00340 0.00077 0.000001000.00000 160 D81 -0.17697 0.08877 0.000001000.00000 161 D82 -0.16606 0.11324 0.000001000.00000 162 D83 -0.01540 -0.04586 0.000001000.00000 163 D84 -0.00449 -0.02139 0.000001000.00000 164 D85 0.07077 0.03443 0.000001000.00000 165 D86 0.07172 0.00641 0.000001000.00000 166 D87 0.10774 0.05081 0.000001000.00000 167 D88 0.10870 0.02279 0.000001000.00000 168 D89 0.08379 0.04141 0.000001000.00000 169 D90 0.08475 0.01340 0.000001000.00000 170 D91 0.25510 -0.06628 0.000001000.00000 171 D92 0.25605 -0.09429 0.000001000.00000 172 D93 0.05763 0.03007 0.000001000.00000 173 D94 0.06618 0.04943 0.000001000.00000 174 D95 -0.08738 -0.02706 0.000001000.00000 175 D96 -0.08659 -0.04918 0.000001000.00000 RFO step: Lambda0=9.088701874D-10 Lambda=-1.21797408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06410710 RMS(Int)= 0.00221171 Iteration 2 RMS(Cart)= 0.00260774 RMS(Int)= 0.00068089 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00068088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 -0.00002 0.00000 -0.00002 -0.00002 2.07770 R2 2.63993 -0.00021 0.00000 -0.00560 -0.00497 2.63497 R3 2.63595 -0.00057 0.00000 -0.01183 -0.01149 2.62446 R4 2.07773 0.00000 0.00000 0.00026 0.00026 2.07799 R5 2.63460 0.00018 0.00000 0.00397 0.00423 2.63883 R6 2.08291 -0.00003 0.00000 0.00003 0.00003 2.08294 R7 2.81545 -0.00014 0.00000 -0.00255 -0.00188 2.81356 R8 4.10283 -0.00008 0.00000 -0.03364 -0.03369 4.06914 R9 2.08294 -0.00001 0.00000 0.00016 0.00016 2.08310 R10 2.81565 -0.00016 0.00000 -0.00481 -0.00511 2.81054 R11 4.10101 -0.00006 0.00000 0.03618 0.03590 4.13691 R12 2.12813 -0.00001 0.00000 0.00050 0.00050 2.12863 R13 2.12407 0.00001 0.00000 -0.00093 -0.00093 2.12314 R14 2.87620 -0.00004 0.00000 0.00082 0.00101 2.87721 R15 2.12398 0.00003 0.00000 0.00040 0.00171 2.12569 R16 2.12822 0.00000 0.00000 -0.00110 -0.00110 2.12712 R17 5.46968 -0.00002 0.00000 -0.14151 -0.14230 5.32738 R18 2.06471 -0.00001 0.00000 0.00112 0.00112 2.06583 R19 2.66470 -0.00009 0.00000 -0.00046 -0.00106 2.66364 R20 2.81210 0.00008 0.00000 0.00676 0.00669 2.81879 R21 2.06470 0.00000 0.00000 -0.00162 -0.00162 2.06309 R22 2.81161 0.00020 0.00000 0.00473 0.00490 2.81651 R23 2.30663 -0.00020 0.00000 -0.00246 -0.00246 2.30416 R24 2.30625 0.00027 0.00000 0.00322 0.00322 2.30947 R25 2.66415 -0.00013 0.00000 -0.00429 -0.00450 2.65965 R26 2.66413 -0.00005 0.00000 -0.00389 -0.00395 2.66018 A1 2.10101 -0.00001 0.00000 0.00267 0.00297 2.10398 A2 2.10770 -0.00006 0.00000 0.00202 0.00229 2.10998 A3 2.06191 0.00007 0.00000 -0.00416 -0.00472 2.05719 A4 2.10120 0.00001 0.00000 0.00058 0.00091 2.10211 A5 2.06129 -0.00003 0.00000 0.00356 0.00292 2.06421 A6 2.10804 0.00003 0.00000 -0.00377 -0.00346 2.10458 A7 2.10269 -0.00004 0.00000 -0.00100 -0.00079 2.10190 A8 2.08898 0.00007 0.00000 -0.00733 -0.00813 2.08085 A9 1.61920 0.00003 0.00000 0.01754 0.01773 1.63693 A10 2.02236 -0.00002 0.00000 -0.00031 0.00005 2.02242 A11 1.70306 -0.00002 0.00000 -0.00556 -0.00520 1.69786 A12 1.74054 -0.00001 0.00000 0.00965 0.00902 1.74956 A13 2.10377 0.00004 0.00000 -0.00762 -0.00760 2.09618 A14 2.08813 -0.00002 0.00000 0.01960 0.01909 2.10722 A15 1.61786 -0.00006 0.00000 -0.01899 -0.01903 1.59883 A16 2.02166 -0.00001 0.00000 0.00260 0.00240 2.02406 A17 1.70258 -0.00003 0.00000 0.00067 0.00152 1.70409 A18 1.74365 0.00005 0.00000 -0.01867 -0.01945 1.72420 A19 1.87347 -0.00003 0.00000 -0.00743 -0.00681 1.86666 A20 1.92439 -0.00003 0.00000 0.00109 0.00185 1.92624 A21 1.98092 0.00005 0.00000 0.00104 -0.00125 1.97968 A22 1.85455 0.00002 0.00000 0.00645 0.00612 1.86067 A23 1.90534 -0.00001 0.00000 -0.00229 -0.00146 1.90388 A24 1.92021 0.00000 0.00000 0.00127 0.00177 1.92198 A25 1.98195 -0.00011 0.00000 -0.00414 -0.00685 1.97510 A26 1.92427 0.00003 0.00000 -0.00007 0.00022 1.92449 A27 1.87232 0.00004 0.00000 0.00959 0.01058 1.88289 A28 1.92026 0.00005 0.00000 -0.00529 -0.00394 1.91632 A29 1.90477 0.00002 0.00000 0.00336 0.00420 1.90897 A30 1.85527 -0.00001 0.00000 -0.00294 -0.00364 1.85162 A31 1.32248 -0.00002 0.00000 0.05652 0.05581 1.37829 A32 1.56403 -0.00004 0.00000 -0.00549 -0.00399 1.56005 A33 1.87474 -0.00001 0.00000 0.01336 0.01143 1.88617 A34 1.73999 0.00004 0.00000 0.02473 0.02477 1.76477 A35 2.19883 0.00002 0.00000 -0.00339 -0.00351 2.19531 A36 2.10102 0.00003 0.00000 -0.00782 -0.00832 2.09270 A37 1.86720 -0.00004 0.00000 -0.00430 -0.00408 1.86311 A38 1.87579 -0.00004 0.00000 -0.01642 -0.01730 1.85850 A39 1.56509 0.00003 0.00000 0.00142 0.00213 1.56723 A40 1.73574 0.00000 0.00000 -0.01644 -0.01663 1.71911 A41 1.72224 0.00001 0.00000 -0.07174 -0.07329 1.64895 A42 2.22933 0.00000 0.00000 0.05431 0.05436 2.28369 A43 0.98947 -0.00001 0.00000 -0.00827 -0.00525 0.98422 A44 2.19832 -0.00002 0.00000 0.00700 0.00727 2.20559 A45 1.86760 0.00000 0.00000 0.00133 0.00090 1.86850 A46 2.10202 0.00002 0.00000 0.00706 0.00683 2.10885 A47 1.88349 0.00001 0.00000 0.00096 0.00073 1.88421 A48 2.35357 0.00000 0.00000 0.00025 0.00031 2.35388 A49 1.90318 0.00007 0.00000 0.00253 0.00235 1.90553 A50 2.02643 -0.00007 0.00000 -0.00274 -0.00270 2.02374 A51 2.35397 -0.00002 0.00000 -0.00521 -0.00531 2.34866 A52 1.90316 -0.00003 0.00000 -0.00033 -0.00015 1.90301 A53 2.02605 0.00005 0.00000 0.00553 0.00544 2.03149 D1 -0.00073 0.00000 0.00000 0.01622 0.01620 0.01548 D2 -2.97337 -0.00001 0.00000 0.01417 0.01408 -2.95929 D3 2.97249 0.00001 0.00000 0.01993 0.02004 2.99252 D4 -0.00016 0.00000 0.00000 0.01789 0.01792 0.01776 D5 0.02341 0.00000 0.00000 -0.00798 -0.00812 0.01530 D6 -2.71129 0.00000 0.00000 0.01638 0.01592 -2.69537 D7 1.77693 -0.00001 0.00000 -0.00400 -0.00355 1.77338 D8 -2.94913 -0.00002 0.00000 -0.01177 -0.01203 -2.96116 D9 0.59936 -0.00001 0.00000 0.01259 0.01201 0.61136 D10 -1.19561 -0.00003 0.00000 -0.00779 -0.00747 -1.20308 D11 2.94923 -0.00003 0.00000 -0.01560 -0.01520 2.93403 D12 -0.60073 0.00001 0.00000 0.02587 0.02664 -0.57409 D13 1.19692 0.00003 0.00000 -0.00364 -0.00445 1.19247 D14 -0.02272 -0.00003 0.00000 -0.01809 -0.01777 -0.04049 D15 2.71050 0.00000 0.00000 0.02337 0.02407 2.73457 D16 -1.77503 0.00003 0.00000 -0.00614 -0.00702 -1.78205 D17 1.53565 -0.00003 0.00000 -0.10078 -0.10078 1.43486 D18 -2.73458 -0.00004 0.00000 -0.09669 -0.09637 -2.83094 D19 -0.57132 -0.00002 0.00000 -0.09342 -0.09353 -0.66485 D20 -1.21714 -0.00002 0.00000 -0.07745 -0.07773 -1.29488 D21 0.79582 -0.00003 0.00000 -0.07336 -0.07332 0.72250 D22 2.95908 -0.00001 0.00000 -0.07008 -0.07048 2.88860 D23 -3.02190 0.00002 0.00000 -0.07617 -0.07664 -3.09854 D24 -1.00894 0.00001 0.00000 -0.07209 -0.07222 -1.08116 D25 1.15432 0.00002 0.00000 -0.06881 -0.06938 1.08494 D26 -1.19919 0.00005 0.00000 -0.06345 -0.06385 -1.26304 D27 1.03231 0.00005 0.00000 -0.06611 -0.06651 0.96580 D28 2.97580 0.00002 0.00000 -0.05674 -0.05696 2.91884 D29 0.91691 0.00001 0.00000 -0.06199 -0.06209 0.85482 D30 -3.13478 0.00001 0.00000 -0.06465 -0.06475 3.08366 D31 -1.19129 -0.00002 0.00000 -0.05528 -0.05520 -1.24648 D32 2.97637 -0.00002 0.00000 -0.06146 -0.06125 2.91511 D33 -1.07533 -0.00002 0.00000 -0.06411 -0.06391 -1.13924 D34 0.86817 -0.00005 0.00000 -0.05475 -0.05436 0.81381 D35 0.57712 -0.00007 0.00000 -0.10682 -0.10699 0.47013 D36 2.74111 -0.00007 0.00000 -0.11691 -0.11701 2.62410 D37 -1.52897 -0.00005 0.00000 -0.11510 -0.11530 -1.64428 D38 -2.95427 -0.00003 0.00000 -0.06981 -0.06929 -3.02356 D39 -0.79028 -0.00003 0.00000 -0.07990 -0.07931 -0.86959 D40 1.22282 -0.00001 0.00000 -0.07810 -0.07760 1.14522 D41 -1.14860 -0.00003 0.00000 -0.07834 -0.07733 -1.22593 D42 1.01539 -0.00003 0.00000 -0.08843 -0.08734 0.92804 D43 3.02849 -0.00001 0.00000 -0.08663 -0.08564 2.94285 D44 -1.03977 0.00007 0.00000 -0.06795 -0.06772 -1.10749 D45 1.19185 0.00005 0.00000 -0.06377 -0.06314 1.12871 D46 -2.98231 0.00008 0.00000 -0.05784 -0.05730 -3.03960 D47 3.12653 0.00004 0.00000 -0.05680 -0.05680 3.06973 D48 -0.92504 0.00003 0.00000 -0.05262 -0.05222 -0.97726 D49 1.18398 0.00006 0.00000 -0.04669 -0.04637 1.13761 D50 1.06718 0.00004 0.00000 -0.05516 -0.05505 1.01213 D51 -2.98439 0.00003 0.00000 -0.05098 -0.05047 -3.03486 D52 -0.87537 0.00006 0.00000 -0.04505 -0.04462 -0.91999 D53 -0.00354 0.00000 0.00000 0.12937 0.12924 0.12570 D54 -2.16971 0.00001 0.00000 0.13660 0.13694 -2.03277 D55 2.08417 -0.00002 0.00000 0.14121 0.14114 2.22531 D56 -2.09245 0.00001 0.00000 0.13972 0.13967 -1.95279 D57 2.02457 0.00002 0.00000 0.14696 0.14737 2.17193 D58 -0.00474 0.00000 0.00000 0.15156 0.15157 0.14683 D59 2.16198 0.00000 0.00000 0.13254 0.13212 2.29411 D60 -0.00418 0.00001 0.00000 0.13977 0.13982 0.13564 D61 -2.03349 -0.00002 0.00000 0.14438 0.14403 -1.88946 D62 -0.70421 0.00003 0.00000 0.02655 0.02800 -0.67621 D63 1.49501 -0.00006 0.00000 0.01736 0.01657 1.51158 D64 -2.72803 -0.00002 0.00000 0.01690 0.01743 -2.71060 D65 -1.24766 0.00001 0.00000 -0.08187 -0.08028 -1.32794 D66 1.37644 0.00000 0.00000 -0.10810 -0.10991 1.26653 D67 -3.07499 0.00002 0.00000 -0.12945 -0.12973 3.07846 D68 0.00379 0.00004 0.00000 0.08266 0.08253 0.08632 D69 -1.78981 0.00004 0.00000 0.09075 0.09037 -1.69944 D70 1.85453 0.00003 0.00000 0.05801 0.05732 1.91185 D71 1.79537 -0.00001 0.00000 0.08462 0.08481 1.88018 D72 2.63889 -0.00002 0.00000 0.08767 0.08646 2.72535 D73 0.00177 -0.00001 0.00000 0.09271 0.09265 0.09442 D74 -2.63708 -0.00002 0.00000 0.05996 0.05960 -2.57748 D75 -1.85113 0.00001 0.00000 0.05115 0.05154 -1.79959 D76 -1.00760 0.00000 0.00000 0.05421 0.05319 -0.95442 D77 2.63846 0.00001 0.00000 0.05924 0.05938 2.69784 D78 -0.00039 0.00000 0.00000 0.02650 0.02633 0.02594 D79 1.20652 -0.00001 0.00000 -0.06481 -0.06349 1.14304 D80 -1.93898 0.00000 0.00000 -0.05115 -0.04951 -1.98849 D81 -0.45659 0.00000 0.00000 -0.07151 -0.07167 -0.52826 D82 2.68109 0.00001 0.00000 -0.05785 -0.05769 2.62340 D83 -3.12725 -0.00002 0.00000 -0.04176 -0.04232 3.11362 D84 0.01043 0.00000 0.00000 -0.02810 -0.02834 -0.01791 D85 -1.20460 -0.00004 0.00000 -0.04716 -0.04753 -1.25213 D86 1.93923 -0.00004 0.00000 -0.04064 -0.04125 1.89798 D87 -1.59500 0.00001 0.00000 -0.11542 -0.11644 -1.71144 D88 1.54883 0.00002 0.00000 -0.10890 -0.11016 1.43868 D89 3.12959 0.00000 0.00000 -0.02320 -0.02257 3.10702 D90 -0.00977 0.00000 0.00000 -0.01668 -0.01629 -0.02606 D91 0.45742 0.00000 0.00000 -0.05387 -0.05369 0.40373 D92 -2.68193 0.00000 0.00000 -0.04735 -0.04741 -2.72934 D93 -0.01654 0.00000 0.00000 0.01755 0.01808 0.00154 D94 3.12196 0.00002 0.00000 0.02834 0.02911 -3.13212 D95 0.01629 -0.00001 0.00000 -0.00100 -0.00159 0.01471 D96 -3.12353 0.00000 0.00000 0.00416 0.00342 -3.12011 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.292041 0.001800 NO RMS Displacement 0.063931 0.001200 NO Predicted change in Energy=-6.235094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254968 -0.751019 0.204046 2 1 0 -1.979056 -1.170759 -0.508945 3 6 0 -0.780048 0.550690 0.048311 4 1 0 -1.135673 1.177903 -0.781935 5 6 0 -0.642021 -1.556249 1.155188 6 1 0 -0.863197 -2.635166 1.199475 7 6 0 0.294779 0.961655 0.839394 8 1 0 0.820282 1.903599 0.611974 9 6 0 -0.147713 -0.941912 2.418118 10 1 0 -1.032673 -0.855497 3.109641 11 1 0 0.588698 -1.624118 2.922678 12 6 0 0.466234 0.437294 2.220563 13 1 0 1.556804 0.411716 2.495019 14 1 0 -0.016843 1.166124 2.929413 15 6 0 1.201811 -1.700732 0.052422 16 1 0 0.706071 -2.357260 -0.667495 17 6 0 1.661035 -0.393150 -0.204762 18 1 0 1.514654 0.175075 -1.125407 19 8 0 2.166533 -3.341286 1.682074 20 8 0 3.663585 0.737685 0.786423 21 8 0 3.100775 -1.335480 1.411004 22 6 0 2.109579 -2.279879 1.084669 23 6 0 2.870409 -0.180464 0.639965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099473 0.000000 3 C 1.394364 2.170609 0.000000 4 H 2.169592 2.510385 1.099624 0.000000 5 C 1.388803 2.169241 2.383993 3.386994 0.000000 6 H 2.166650 2.511639 3.388476 4.305778 1.102244 7 C 2.395545 3.396400 1.396408 2.172938 2.705026 8 H 3.394123 4.306325 2.170054 2.509059 3.795256 9 C 2.482856 3.460331 2.871183 3.963586 1.488873 10 H 2.915959 3.753558 3.378302 4.392002 2.112711 11 H 3.398878 4.309864 3.855547 4.954688 2.154830 12 C 2.905334 4.001936 2.506941 3.482757 2.517432 13 H 3.808750 4.902075 3.386233 4.309861 3.240812 14 H 3.554718 4.597131 3.043352 3.876341 3.309084 15 C 2.638316 3.273213 2.999448 3.800858 2.153297 16 H 2.680535 2.939868 3.343217 3.987793 2.404401 17 C 2.966187 3.734630 2.629404 3.259281 2.916561 18 H 3.208723 3.794378 2.604680 2.854448 3.584668 19 O 4.538801 5.166977 5.147717 6.115469 3.369264 20 O 5.171806 6.095862 4.508398 5.068177 4.892481 21 O 4.557504 5.433049 4.524970 5.391991 3.758018 22 C 3.799091 4.526223 4.175656 5.096286 2.846035 23 C 4.187398 5.081141 3.769678 4.462695 3.807283 6 7 8 9 10 6 H 0.000000 7 C 3.795747 0.000000 8 H 4.876439 1.102330 0.000000 9 C 2.205475 2.512317 3.506581 0.000000 10 H 2.616234 3.196591 4.157451 1.126421 0.000000 11 H 2.469746 3.333569 4.223479 1.123515 1.804045 12 C 3.500003 1.487273 2.205213 1.522553 2.169905 13 H 4.101016 2.153192 2.512775 2.177981 2.947707 14 H 4.261315 2.122992 2.571998 2.173101 2.269657 15 C 2.540307 2.920675 3.667406 2.827286 3.879940 16 H 2.454671 3.668116 4.450282 3.500452 4.421004 17 C 3.656537 2.189159 2.578562 3.232987 4.295939 18 H 4.353930 2.442795 2.547242 4.070343 5.048424 19 O 3.148138 4.767481 5.519631 3.413867 4.295580 20 O 5.660256 3.376659 3.078012 4.473195 5.476350 21 O 4.176961 3.671129 4.041130 3.423719 4.494568 22 C 2.996133 3.723064 4.403092 2.943402 4.000391 23 C 4.503158 2.824550 2.923546 3.584786 4.667871 11 12 13 14 15 11 H 0.000000 12 C 2.181142 0.000000 13 H 2.294502 1.124866 0.000000 14 H 2.855202 1.125622 1.798386 0.000000 15 C 2.936009 3.132582 3.248806 4.240408 0.000000 16 H 3.666144 4.025908 4.288644 5.086707 1.093191 17 C 3.527898 2.828319 2.819130 3.881966 1.409539 18 H 4.525646 3.516171 3.628397 4.446260 2.236918 19 O 2.641463 4.178355 3.888145 5.161369 2.505568 20 O 4.426808 3.517108 2.732048 4.280364 3.541887 21 O 2.946014 3.277030 2.571309 4.275878 2.363306 22 C 2.474142 3.372517 3.088581 4.449684 1.491639 23 C 3.535692 2.942784 2.348928 3.923149 2.332518 16 17 18 19 20 16 H 0.000000 17 C 2.232444 0.000000 18 H 2.697445 1.091739 0.000000 19 O 2.936278 3.536549 4.546612 0.000000 20 O 4.521001 2.504285 2.930790 4.436368 0.000000 21 O 3.331486 2.360410 3.351258 2.229247 2.237157 22 C 2.246308 2.328856 3.356362 1.219312 3.407283 23 C 3.336503 1.490431 2.254111 3.401798 1.222119 21 22 23 21 O 0.000000 22 C 1.407428 0.000000 23 C 1.407705 2.276877 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346826 -0.512374 -0.721552 2 1 0 -2.981473 -0.958494 -1.500680 3 6 0 -2.258467 0.872611 -0.586427 4 1 0 -2.834391 1.534897 -1.248893 5 6 0 -1.466280 -1.293992 0.014984 6 1 0 -1.380641 -2.375103 -0.182013 7 6 0 -1.279071 1.393225 0.261925 8 1 0 -1.049560 2.471272 0.245415 9 6 0 -1.062841 -0.847715 1.376900 10 1 0 -1.881976 -1.164278 2.082329 11 1 0 -0.131756 -1.384471 1.704408 12 6 0 -0.865511 0.657989 1.486823 13 1 0 0.208399 0.884494 1.733271 14 1 0 -1.473171 1.052352 2.348363 15 6 0 0.256665 -0.672957 -1.117475 16 1 0 -0.094931 -1.274430 -1.959899 17 6 0 0.320577 0.734623 -1.079636 18 1 0 -0.045533 1.420172 -1.846370 19 8 0 1.754564 -2.280367 0.086851 20 8 0 2.008634 2.148642 0.113033 21 8 0 2.082464 -0.082331 0.261959 22 6 0 1.364494 -1.176890 -0.255063 23 6 0 1.487217 1.096485 -0.225592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237755 0.8806519 0.6755661 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 470.7438835628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 -0.024234 -0.001065 0.026128 Ang= -4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498263088082E-01 A.U. after 15 cycles NFock= 14 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 -0.003521745 0.001341867 -0.004221820 2 1 -0.000118817 0.000147184 -0.000253800 3 6 0.002897593 0.004843921 0.001828780 4 1 0.000175550 0.000047375 -0.000023312 5 6 0.001500998 -0.005557318 0.004742295 6 1 -0.000043700 -0.000374450 0.000307913 7 6 -0.001292361 -0.000048924 -0.004390118 8 1 -0.000000216 0.000130791 0.000296698 9 6 0.000523386 0.000527783 0.001568926 10 1 0.000296854 -0.000189618 0.000461594 11 1 0.000243210 0.000128325 -0.000210583 12 6 -0.000816485 -0.001074696 0.000712615 13 1 -0.000535534 0.000760142 0.000658516 14 1 -0.000479955 -0.000126402 -0.000204953 15 6 0.002383777 -0.000656112 -0.000809862 16 1 -0.000670300 0.000190418 0.000197565 17 6 0.001424181 0.000269903 0.002285349 18 1 0.000685139 -0.000273571 -0.000165410 19 8 0.000162603 -0.002838377 0.000640978 20 8 -0.002149485 -0.002867771 0.000118232 21 8 0.001639435 0.001040623 0.000812220 22 6 -0.002525495 0.001077419 -0.001269131 23 6 0.000221365 0.003501487 -0.003082692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005557318 RMS 0.001800158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395164 RMS 0.000833345 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 24 41 45 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 --- -0.09394 0.00138 0.00354 0.00725 0.00853 Eigenvalues --- 0.01116 0.01154 0.01366 0.01590 0.01782 Eigenvalues --- 0.02050 0.02383 0.02508 0.02799 0.03021 Eigenvalues --- 0.03418 0.03558 0.03731 0.04023 0.04202 Eigenvalues --- 0.04430 0.04664 0.04960 0.05057 0.05526 Eigenvalues --- 0.06521 0.06734 0.07835 0.08670 0.09000 Eigenvalues --- 0.09885 0.10095 0.10819 0.10916 0.11591 Eigenvalues --- 0.13429 0.13982 0.15548 0.16101 0.22969 Eigenvalues --- 0.27333 0.29210 0.29578 0.33484 0.33624 Eigenvalues --- 0.34733 0.35839 0.36319 0.39312 0.39835 Eigenvalues --- 0.40112 0.40177 0.40296 0.40798 0.41280 Eigenvalues --- 0.42563 0.42930 0.44928 0.47574 0.57050 Eigenvalues --- 0.62294 0.96710 1.001211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53577 0.50169 0.16726 -0.16229 -0.15424 D9 R19 D72 D74 D35 1 -0.14663 -0.14062 -0.13532 -0.13450 -0.13031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00327 -0.00039 0.00033 -0.09394 2 R2 -0.04976 0.16726 0.00101 0.00138 3 R3 0.06768 -0.15424 0.00039 0.00354 4 R4 -0.00329 0.00054 -0.00069 0.00725 5 R5 0.04692 -0.16229 0.00027 0.00853 6 R6 -0.00358 -0.00369 0.00003 0.01116 7 R7 0.00084 -0.02426 0.00006 0.01154 8 R8 -0.20238 0.53577 -0.00010 0.01366 9 R9 -0.00359 0.00109 0.00020 0.01590 10 R10 0.02051 -0.05024 0.00012 0.01782 11 R11 -0.21994 0.50169 0.00017 0.02050 12 R12 -0.00626 0.00539 0.00012 0.02383 13 R13 -0.00594 0.00083 0.00041 0.02508 14 R14 0.00972 0.01721 -0.00055 0.02799 15 R15 0.00451 0.00661 -0.00056 0.03021 16 R16 -0.00617 0.00327 -0.00006 0.03418 17 R17 0.16231 0.05061 0.00021 0.03558 18 R18 -0.00257 -0.01746 -0.00027 0.03731 19 R19 0.05130 -0.14062 -0.00040 0.04023 20 R20 0.00582 0.02268 0.00000 0.04202 21 R21 -0.00241 -0.01978 0.00014 0.04430 22 R22 0.00358 0.02419 -0.00013 0.04664 23 R23 0.00434 -0.00465 0.00016 0.04960 24 R24 0.00403 -0.00472 0.00054 0.05057 25 R25 0.00054 -0.01501 0.00010 0.05526 26 R26 0.00588 -0.01382 0.00011 0.06521 27 A1 0.00632 -0.04290 -0.00004 0.06734 28 A2 0.00476 0.02883 -0.00003 0.07835 29 A3 -0.00922 0.01811 0.00150 0.08670 30 A4 0.01442 -0.04191 0.00083 0.09000 31 A5 -0.02752 0.01385 -0.00026 0.09885 32 A6 0.01477 0.02847 -0.00013 0.10095 33 A7 -0.01518 0.01824 -0.00013 0.10819 34 A8 -0.04604 0.03022 -0.00123 0.10916 35 A9 0.06139 -0.02665 0.00027 0.11591 36 A10 -0.00126 0.00905 -0.00042 0.13429 37 A11 0.02133 -0.02288 -0.00187 0.13982 38 A12 0.06654 -0.08891 -0.00102 0.15548 39 A13 -0.01068 0.01027 -0.00129 0.16101 40 A14 -0.02579 0.03317 0.00029 0.22969 41 A15 0.05631 -0.01286 -0.00066 0.27333 42 A16 -0.01271 -0.00697 -0.00126 0.29210 43 A17 -0.00026 0.00365 0.00056 0.29578 44 A18 0.08188 -0.09294 -0.00066 0.33484 45 A19 -0.01032 -0.01217 -0.00219 0.33624 46 A20 0.01816 0.00348 0.00150 0.34733 47 A21 -0.01541 0.01927 0.00060 0.35839 48 A22 0.00201 0.00159 0.00004 0.36319 49 A23 0.00533 -0.02654 -0.00346 0.39312 50 A24 0.00081 0.01200 0.00051 0.39835 51 A25 -0.01988 0.02044 -0.00061 0.40112 52 A26 -0.01317 0.02949 0.00027 0.40177 53 A27 0.02417 -0.03641 -0.00048 0.40296 54 A28 0.01926 0.00745 -0.00077 0.40798 55 A29 -0.00507 -0.02241 0.00018 0.41280 56 A30 -0.00434 -0.00129 -0.00010 0.42563 57 A31 -0.07166 0.07141 0.00065 0.42930 58 A32 0.14517 -0.09039 -0.00077 0.44928 59 A33 0.00491 -0.01999 -0.00667 0.47574 60 A34 -0.01302 -0.01912 0.00232 0.57050 61 A35 -0.05681 0.03417 0.00325 0.62294 62 A36 -0.00999 0.02036 0.00451 0.96710 63 A37 -0.01374 0.01867 -0.00127 1.00121 64 A38 -0.00410 -0.00031 0.000001000.00000 65 A39 0.16951 -0.07293 0.000001000.00000 66 A40 -0.01866 -0.02303 0.000001000.00000 67 A41 0.02904 0.01495 0.000001000.00000 68 A42 0.10798 -0.09181 0.000001000.00000 69 A43 -0.02559 -0.00282 0.000001000.00000 70 A44 -0.04123 0.03180 0.000001000.00000 71 A45 -0.00468 0.00853 0.000001000.00000 72 A46 -0.03238 0.00728 0.000001000.00000 73 A47 -0.00183 -0.01918 0.000001000.00000 74 A48 -0.01627 0.01159 0.000001000.00000 75 A49 0.01375 -0.00684 0.000001000.00000 76 A50 0.00245 -0.00494 0.000001000.00000 77 A51 -0.01347 0.00869 0.000001000.00000 78 A52 0.00833 -0.00117 0.000001000.00000 79 A53 0.00514 -0.00734 0.000001000.00000 80 D1 -0.07746 0.00163 0.000001000.00000 81 D2 -0.09001 -0.00400 0.000001000.00000 82 D3 -0.06440 0.03198 0.000001000.00000 83 D4 -0.07695 0.02636 0.000001000.00000 84 D5 0.03076 0.02966 0.000001000.00000 85 D6 0.19489 -0.12325 0.000001000.00000 86 D7 0.09055 -0.01019 0.000001000.00000 87 D8 0.01751 0.00629 0.000001000.00000 88 D9 0.18163 -0.14663 0.000001000.00000 89 D10 0.07729 -0.03356 0.000001000.00000 90 D11 0.05292 0.00156 0.000001000.00000 91 D12 -0.10548 0.11561 0.000001000.00000 92 D13 0.02120 0.00363 0.000001000.00000 93 D14 0.04039 0.00291 0.000001000.00000 94 D15 -0.11801 0.11697 0.000001000.00000 95 D16 0.00868 0.00498 0.000001000.00000 96 D17 -0.10966 0.08796 0.000001000.00000 97 D18 -0.10367 0.08484 0.000001000.00000 98 D19 -0.09995 0.11765 0.000001000.00000 99 D20 0.04992 -0.06011 0.000001000.00000 100 D21 0.05591 -0.06322 0.000001000.00000 101 D22 0.05962 -0.03042 0.000001000.00000 102 D23 -0.01028 0.01165 0.000001000.00000 103 D24 -0.00429 0.00853 0.000001000.00000 104 D25 -0.00058 0.04134 0.000001000.00000 105 D26 0.02263 -0.01587 0.000001000.00000 106 D27 0.02118 -0.02030 0.000001000.00000 107 D28 0.00205 -0.01474 0.000001000.00000 108 D29 0.02211 -0.00587 0.000001000.00000 109 D30 0.02066 -0.01031 0.000001000.00000 110 D31 0.00153 -0.00474 0.000001000.00000 111 D32 0.04265 -0.02409 0.000001000.00000 112 D33 0.04120 -0.02852 0.000001000.00000 113 D34 0.02207 -0.02296 0.000001000.00000 114 D35 0.17331 -0.13031 0.000001000.00000 115 D36 0.17411 -0.08346 0.000001000.00000 116 D37 0.17552 -0.08976 0.000001000.00000 117 D38 0.02170 -0.01771 0.000001000.00000 118 D39 0.02251 0.02914 0.000001000.00000 119 D40 0.02392 0.02284 0.000001000.00000 120 D41 0.06181 -0.06520 0.000001000.00000 121 D42 0.06262 -0.01835 0.000001000.00000 122 D43 0.06402 -0.02465 0.000001000.00000 123 D44 0.02570 -0.00652 0.000001000.00000 124 D45 0.04405 0.00012 0.000001000.00000 125 D46 0.03882 -0.00705 0.000001000.00000 126 D47 0.02686 -0.01513 0.000001000.00000 127 D48 0.04521 -0.00849 0.000001000.00000 128 D49 0.03998 -0.01566 0.000001000.00000 129 D50 0.02101 0.01291 0.000001000.00000 130 D51 0.03935 0.01956 0.000001000.00000 131 D52 0.03412 0.01239 0.000001000.00000 132 D53 -0.06150 0.01977 0.000001000.00000 133 D54 -0.04460 -0.03894 0.000001000.00000 134 D55 -0.04740 -0.02878 0.000001000.00000 135 D56 -0.04233 0.04113 0.000001000.00000 136 D57 -0.02543 -0.01758 0.000001000.00000 137 D58 -0.02823 -0.00742 0.000001000.00000 138 D59 -0.04834 0.04785 0.000001000.00000 139 D60 -0.03144 -0.01086 0.000001000.00000 140 D61 -0.03424 -0.00070 0.000001000.00000 141 D62 0.02844 -0.07902 0.000001000.00000 142 D63 0.00743 -0.02690 0.000001000.00000 143 D64 0.00899 -0.05027 0.000001000.00000 144 D65 0.05551 -0.00926 0.000001000.00000 145 D66 0.19240 -0.06136 0.000001000.00000 146 D67 0.07741 -0.00987 0.000001000.00000 147 D68 -0.04034 0.00741 0.000001000.00000 148 D69 -0.24258 0.08960 0.000001000.00000 149 D70 -0.06456 -0.01509 0.000001000.00000 150 D71 0.12835 -0.11199 0.000001000.00000 151 D72 0.12132 -0.13532 0.000001000.00000 152 D73 -0.07389 -0.02981 0.000001000.00000 153 D74 0.10413 -0.13450 0.000001000.00000 154 D75 -0.02159 0.02930 0.000001000.00000 155 D76 -0.02863 0.00598 0.000001000.00000 156 D77 -0.22384 0.11149 0.000001000.00000 157 D78 -0.04582 0.00680 0.000001000.00000 158 D79 -0.00494 -0.02528 0.000001000.00000 159 D80 0.00369 0.00010 0.000001000.00000 160 D81 -0.16612 0.08774 0.000001000.00000 161 D82 -0.15749 0.11312 0.000001000.00000 162 D83 -0.00955 -0.04871 0.000001000.00000 163 D84 -0.00093 -0.02333 0.000001000.00000 164 D85 0.06504 0.03213 0.000001000.00000 165 D86 0.06545 0.00456 0.000001000.00000 166 D87 0.10802 0.05071 0.000001000.00000 167 D88 0.10843 0.02314 0.000001000.00000 168 D89 0.07788 0.03894 0.000001000.00000 169 D90 0.07828 0.01137 0.000001000.00000 170 D91 0.24744 -0.06668 0.000001000.00000 171 D92 0.24785 -0.09425 0.000001000.00000 172 D93 0.05030 0.03007 0.000001000.00000 173 D94 0.05723 0.04996 0.000001000.00000 174 D95 -0.07852 -0.02648 0.000001000.00000 175 D96 -0.07809 -0.04849 0.000001000.00000 RFO step: Lambda0=1.148254072D-06 Lambda=-8.98903593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03889964 RMS(Int)= 0.00083565 Iteration 2 RMS(Cart)= 0.00096961 RMS(Int)= 0.00026132 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00026132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00019 0.00000 -0.00012 -0.00012 2.07758 R2 2.63497 0.00293 0.00000 0.00481 0.00503 2.64000 R3 2.62446 0.00640 0.00000 0.01153 0.01165 2.63611 R4 2.07799 -0.00001 0.00000 -0.00012 -0.00012 2.07787 R5 2.63883 -0.00293 0.00000 -0.00495 -0.00486 2.63396 R6 2.08294 0.00039 0.00000 -0.00025 -0.00025 2.08269 R7 2.81356 0.00132 0.00000 0.00140 0.00166 2.81522 R8 4.06914 0.00095 0.00000 0.02792 0.02796 4.09710 R9 2.08310 0.00005 0.00000 -0.00004 -0.00004 2.08306 R10 2.81054 0.00201 0.00000 0.00545 0.00535 2.81589 R11 4.13691 0.00083 0.00000 -0.02868 -0.02877 4.10814 R12 2.12863 0.00004 0.00000 -0.00027 -0.00027 2.12836 R13 2.12314 -0.00001 0.00000 0.00054 0.00054 2.12368 R14 2.87721 0.00060 0.00000 -0.00128 -0.00123 2.87598 R15 2.12569 -0.00026 0.00000 -0.00233 -0.00185 2.12384 R16 2.12712 0.00000 0.00000 0.00070 0.00070 2.12782 R17 5.32738 0.00040 0.00000 0.09000 0.08966 5.41705 R18 2.06583 0.00006 0.00000 -0.00090 -0.00090 2.06494 R19 2.66364 0.00121 0.00000 0.00159 0.00140 2.66504 R20 2.81879 -0.00104 0.00000 -0.00596 -0.00598 2.81281 R21 2.06309 -0.00009 0.00000 0.00139 0.00139 2.06447 R22 2.81651 -0.00235 0.00000 -0.00674 -0.00667 2.80984 R23 2.30416 0.00279 0.00000 0.00266 0.00266 2.30683 R24 2.30947 -0.00354 0.00000 -0.00366 -0.00366 2.30581 R25 2.65965 0.00176 0.00000 0.00460 0.00451 2.66416 R26 2.66018 0.00084 0.00000 0.00490 0.00487 2.66504 A1 2.10398 0.00011 0.00000 -0.00281 -0.00270 2.10128 A2 2.10998 0.00066 0.00000 -0.00149 -0.00138 2.10860 A3 2.05719 -0.00081 0.00000 0.00385 0.00365 2.06084 A4 2.10211 -0.00010 0.00000 -0.00147 -0.00134 2.10077 A5 2.06421 0.00049 0.00000 -0.00147 -0.00171 2.06250 A6 2.10458 -0.00040 0.00000 0.00238 0.00249 2.10707 A7 2.10190 0.00052 0.00000 0.00154 0.00163 2.10353 A8 2.08085 -0.00076 0.00000 0.00324 0.00290 2.08375 A9 1.63693 -0.00065 0.00000 -0.01288 -0.01281 1.62412 A10 2.02242 0.00031 0.00000 0.00142 0.00155 2.02397 A11 1.69786 0.00019 0.00000 0.00260 0.00274 1.70060 A12 1.74956 0.00031 0.00000 -0.00437 -0.00458 1.74498 A13 2.09618 -0.00046 0.00000 0.00678 0.00668 2.10285 A14 2.10722 0.00016 0.00000 -0.01409 -0.01434 2.09288 A15 1.59883 0.00066 0.00000 0.01439 0.01439 1.61322 A16 2.02406 0.00014 0.00000 -0.00325 -0.00337 2.02069 A17 1.70409 0.00027 0.00000 0.00086 0.00119 1.70528 A18 1.72420 -0.00051 0.00000 0.01446 0.01418 1.73838 A19 1.86666 0.00038 0.00000 0.00403 0.00423 1.87090 A20 1.92624 0.00022 0.00000 -0.00108 -0.00077 1.92547 A21 1.97968 -0.00063 0.00000 0.00141 0.00057 1.98025 A22 1.86067 -0.00016 0.00000 -0.00365 -0.00377 1.85690 A23 1.90388 0.00004 0.00000 0.00058 0.00094 1.90483 A24 1.92198 0.00018 0.00000 -0.00144 -0.00132 1.92066 A25 1.97510 0.00136 0.00000 0.00825 0.00717 1.98227 A26 1.92449 -0.00038 0.00000 -0.00106 -0.00090 1.92360 A27 1.88289 -0.00039 0.00000 -0.00781 -0.00740 1.87550 A28 1.91632 -0.00059 0.00000 0.00078 0.00123 1.91754 A29 1.90897 -0.00026 0.00000 -0.00349 -0.00311 1.90586 A30 1.85162 0.00019 0.00000 0.00280 0.00252 1.85414 A31 1.37829 0.00029 0.00000 -0.03475 -0.03500 1.34329 A32 1.56005 0.00017 0.00000 -0.00153 -0.00095 1.55909 A33 1.88617 0.00027 0.00000 -0.00617 -0.00691 1.87926 A34 1.76477 -0.00071 0.00000 -0.01770 -0.01765 1.74712 A35 2.19531 -0.00008 0.00000 0.00293 0.00280 2.19812 A36 2.09270 -0.00026 0.00000 0.00749 0.00723 2.09993 A37 1.86311 0.00043 0.00000 0.00285 0.00294 1.86605 A38 1.85850 0.00031 0.00000 0.01256 0.01218 1.87067 A39 1.56723 -0.00033 0.00000 0.00107 0.00138 1.56861 A40 1.71911 0.00029 0.00000 0.01082 0.01074 1.72985 A41 1.64895 -0.00005 0.00000 0.04547 0.04492 1.69386 A42 2.28369 -0.00008 0.00000 -0.02926 -0.02926 2.25444 A43 0.98422 0.00040 0.00000 0.00327 0.00433 0.98855 A44 2.20559 0.00016 0.00000 -0.00719 -0.00715 2.19844 A45 1.86850 0.00010 0.00000 0.00065 0.00049 1.86899 A46 2.10885 -0.00039 0.00000 -0.00477 -0.00492 2.10394 A47 1.88421 -0.00028 0.00000 -0.00060 -0.00068 1.88354 A48 2.35388 -0.00021 0.00000 -0.00070 -0.00070 2.35318 A49 1.90553 -0.00065 0.00000 -0.00208 -0.00214 1.90339 A50 2.02374 0.00086 0.00000 0.00288 0.00288 2.02662 A51 2.34866 0.00045 0.00000 0.00629 0.00625 2.35490 A52 1.90301 0.00039 0.00000 -0.00051 -0.00043 1.90258 A53 2.03149 -0.00083 0.00000 -0.00575 -0.00579 2.02570 D1 0.01548 0.00003 0.00000 -0.00904 -0.00903 0.00645 D2 -2.95929 0.00013 0.00000 -0.00552 -0.00555 -2.96484 D3 2.99252 -0.00012 0.00000 -0.01219 -0.01208 2.98045 D4 0.01776 -0.00002 0.00000 -0.00868 -0.00860 0.00916 D5 0.01530 0.00014 0.00000 0.00689 0.00683 0.02213 D6 -2.69537 -0.00013 0.00000 -0.00971 -0.00984 -2.70521 D7 1.77338 0.00005 0.00000 0.00235 0.00251 1.77588 D8 -2.96116 0.00034 0.00000 0.01018 0.01002 -2.95113 D9 0.61136 0.00008 0.00000 -0.00642 -0.00664 0.60472 D10 -1.20308 0.00026 0.00000 0.00564 0.00570 -1.19738 D11 2.93403 0.00033 0.00000 0.01307 0.01329 2.94732 D12 -0.57409 -0.00014 0.00000 -0.02104 -0.02068 -0.59477 D13 1.19247 -0.00031 0.00000 0.00266 0.00234 1.19480 D14 -0.04049 0.00040 0.00000 0.01698 0.01716 -0.02333 D15 2.73457 -0.00008 0.00000 -0.01713 -0.01680 2.71777 D16 -1.78205 -0.00024 0.00000 0.00657 0.00621 -1.77584 D17 1.43486 0.00049 0.00000 0.06136 0.06131 1.49617 D18 -2.83094 0.00063 0.00000 0.05873 0.05880 -2.77214 D19 -0.66485 0.00056 0.00000 0.05704 0.05688 -0.60796 D20 -1.29488 0.00017 0.00000 0.04549 0.04538 -1.24950 D21 0.72250 0.00031 0.00000 0.04287 0.04287 0.76537 D22 2.88860 0.00024 0.00000 0.04117 0.04096 2.92956 D23 -3.09854 -0.00030 0.00000 0.04444 0.04425 -3.05429 D24 -1.08116 -0.00017 0.00000 0.04181 0.04174 -1.03942 D25 1.08494 -0.00023 0.00000 0.04012 0.03982 1.12476 D26 -1.26304 -0.00035 0.00000 0.03906 0.03890 -1.22414 D27 0.96580 -0.00030 0.00000 0.04013 0.03991 1.00571 D28 2.91884 -0.00004 0.00000 0.03354 0.03343 2.95227 D29 0.85482 0.00009 0.00000 0.03859 0.03856 0.89338 D30 3.08366 0.00014 0.00000 0.03966 0.03957 3.12323 D31 -1.24648 0.00040 0.00000 0.03307 0.03309 -1.21340 D32 2.91511 0.00055 0.00000 0.03973 0.03982 2.95493 D33 -1.13924 0.00059 0.00000 0.04080 0.04083 -1.09841 D34 0.81381 0.00085 0.00000 0.03421 0.03435 0.84815 D35 0.47013 0.00090 0.00000 0.06988 0.06980 0.53993 D36 2.62410 0.00083 0.00000 0.07608 0.07595 2.70005 D37 -1.64428 0.00064 0.00000 0.07445 0.07433 -1.56995 D38 -3.02356 0.00032 0.00000 0.03926 0.03954 -2.98402 D39 -0.86959 0.00025 0.00000 0.04545 0.04569 -0.82390 D40 1.14522 0.00005 0.00000 0.04383 0.04408 1.18929 D41 -1.22593 0.00040 0.00000 0.04711 0.04757 -1.17836 D42 0.92804 0.00032 0.00000 0.05331 0.05372 0.98176 D43 2.94285 0.00013 0.00000 0.05169 0.05210 2.99495 D44 -1.10749 -0.00054 0.00000 0.04156 0.04162 -1.06587 D45 1.12871 -0.00042 0.00000 0.03714 0.03733 1.16604 D46 -3.03960 -0.00085 0.00000 0.03342 0.03355 -3.00605 D47 3.06973 -0.00021 0.00000 0.03210 0.03213 3.10185 D48 -0.97726 -0.00009 0.00000 0.02768 0.02784 -0.94942 D49 1.13761 -0.00052 0.00000 0.02396 0.02406 1.16167 D50 1.01213 -0.00031 0.00000 0.03188 0.03195 1.04408 D51 -3.03486 -0.00019 0.00000 0.02747 0.02766 -3.00719 D52 -0.91999 -0.00062 0.00000 0.02374 0.02388 -0.89610 D53 0.12570 -0.00012 0.00000 -0.08006 -0.08013 0.04556 D54 -2.03277 -0.00016 0.00000 -0.08519 -0.08508 -2.11785 D55 2.22531 0.00009 0.00000 -0.08700 -0.08703 2.13829 D56 -1.95279 -0.00023 0.00000 -0.08645 -0.08650 -2.03929 D57 2.17193 -0.00027 0.00000 -0.09157 -0.09145 2.08048 D58 0.14683 -0.00002 0.00000 -0.09339 -0.09340 0.05343 D59 2.29411 -0.00016 0.00000 -0.08156 -0.08175 2.21236 D60 0.13564 -0.00020 0.00000 -0.08668 -0.08669 0.04894 D61 -1.88946 0.00005 0.00000 -0.08850 -0.08864 -1.97810 D62 -0.67621 -0.00031 0.00000 -0.01655 -0.01593 -0.69213 D63 1.51158 0.00074 0.00000 -0.00621 -0.00652 1.50506 D64 -2.71060 0.00024 0.00000 -0.00836 -0.00814 -2.71874 D65 -1.32794 0.00013 0.00000 0.04658 0.04718 -1.28075 D66 1.26653 0.00024 0.00000 0.06730 0.06668 1.33320 D67 3.07846 0.00002 0.00000 0.07678 0.07667 -3.12806 D68 0.08632 -0.00083 0.00000 -0.05135 -0.05140 0.03492 D69 -1.69944 -0.00072 0.00000 -0.05971 -0.05980 -1.75924 D70 1.91185 -0.00034 0.00000 -0.03409 -0.03433 1.87752 D71 1.88018 -0.00042 0.00000 -0.05694 -0.05690 1.82327 D72 2.72535 -0.00032 0.00000 -0.05745 -0.05787 2.66748 D73 0.09442 -0.00031 0.00000 -0.06530 -0.06530 0.02912 D74 -2.57748 0.00007 0.00000 -0.03968 -0.03983 -2.61731 D75 -1.79959 -0.00033 0.00000 -0.02994 -0.02982 -1.82941 D76 -0.95442 -0.00023 0.00000 -0.03045 -0.03079 -0.98520 D77 2.69784 -0.00022 0.00000 -0.03830 -0.03822 2.65962 D78 0.02594 0.00016 0.00000 -0.01268 -0.01275 0.01319 D79 1.14304 0.00015 0.00000 0.04128 0.04176 1.18480 D80 -1.98849 -0.00024 0.00000 0.02921 0.02982 -1.95867 D81 -0.52826 0.00044 0.00000 0.05175 0.05172 -0.47654 D82 2.62340 0.00004 0.00000 0.03969 0.03978 2.66318 D83 3.11362 0.00030 0.00000 0.02823 0.02801 -3.14156 D84 -0.01791 -0.00009 0.00000 0.01616 0.01606 -0.00184 D85 -1.25213 0.00041 0.00000 0.02844 0.02828 -1.22385 D86 1.89798 0.00032 0.00000 0.02335 0.02311 1.92109 D87 -1.71144 -0.00006 0.00000 0.06860 0.06824 -1.64320 D88 1.43868 -0.00014 0.00000 0.06351 0.06306 1.50174 D89 3.10702 -0.00007 0.00000 0.01055 0.01079 3.11781 D90 -0.02606 -0.00015 0.00000 0.00547 0.00562 -0.02044 D91 0.40373 0.00012 0.00000 0.03536 0.03544 0.43917 D92 -2.72934 0.00003 0.00000 0.03028 0.03026 -2.69908 D93 0.00154 0.00001 0.00000 -0.01272 -0.01252 -0.01097 D94 -3.13212 -0.00030 0.00000 -0.02221 -0.02193 3.12914 D95 0.01471 0.00009 0.00000 0.00474 0.00451 0.01922 D96 -3.12011 0.00002 0.00000 0.00063 0.00037 -3.11974 Item Value Threshold Converged? Maximum Force 0.006395 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.176057 0.001800 NO RMS Displacement 0.038909 0.001200 NO Predicted change in Energy=-5.459069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257819 -0.754310 0.218894 2 1 0 -1.990454 -1.180150 -0.481537 3 6 0 -0.779613 0.545761 0.037745 4 1 0 -1.136369 1.157024 -0.803752 5 6 0 -0.635589 -1.555263 1.176621 6 1 0 -0.854411 -2.634016 1.231918 7 6 0 0.298343 0.964799 0.815685 8 1 0 0.822844 1.906179 0.583765 9 6 0 -0.113233 -0.930898 2.424286 10 1 0 -0.968209 -0.883141 3.155884 11 1 0 0.668334 -1.588919 2.892362 12 6 0 0.442334 0.470276 2.213945 13 1 0 1.520608 0.504881 2.528985 14 1 0 -0.104912 1.190143 2.884894 15 6 0 1.199905 -1.699566 0.031739 16 1 0 0.680981 -2.327133 -0.696895 17 6 0 1.669976 -0.388666 -0.190671 18 1 0 1.556358 0.185780 -1.112951 19 8 0 2.152740 -3.401424 1.601250 20 8 0 3.656374 0.708458 0.864201 21 8 0 3.081471 -1.377134 1.420682 22 6 0 2.095144 -2.313790 1.049988 23 6 0 2.864255 -0.200123 0.674793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099409 0.000000 3 C 1.397026 2.171304 0.000000 4 H 2.171118 2.509117 1.099561 0.000000 5 C 1.394969 2.173904 2.394178 3.395462 0.000000 6 H 2.173074 2.517985 3.397444 4.312243 1.102110 7 C 2.394397 3.394435 1.393834 2.172079 2.711682 8 H 3.397129 4.309866 2.171806 2.514945 3.802642 9 C 2.490987 3.468415 2.884470 3.978248 1.489750 10 H 2.954045 3.789992 3.435131 4.457497 2.116570 11 H 3.399128 4.315026 3.847369 4.945545 2.155253 12 C 2.893157 3.988482 2.496938 3.474251 2.518088 13 H 3.826453 4.922412 3.391013 4.311839 3.274488 14 H 3.495375 4.528402 2.996116 3.830289 3.276747 15 C 2.639875 3.272864 2.993329 3.783692 2.168091 16 H 2.659208 2.915221 3.305533 3.931098 2.416444 17 C 2.978829 3.756302 2.631694 3.261993 2.923366 18 H 3.252256 3.852833 2.628772 2.879183 3.616352 19 O 4.533215 5.141802 5.159798 6.114060 3.370964 20 O 5.167727 6.104468 4.515250 5.094474 4.862406 21 O 4.545507 5.420486 4.529681 5.400022 3.729320 22 C 3.790126 4.508085 4.179222 5.091717 2.836953 23 C 4.184072 5.085839 3.773585 4.475816 3.786442 6 7 8 9 10 6 H 0.000000 7 C 3.801784 0.000000 8 H 4.883304 1.102308 0.000000 9 C 2.207192 2.520052 3.508955 0.000000 10 H 2.603874 3.239687 4.195709 1.126278 0.000000 11 H 2.483557 3.312243 4.191563 1.123803 1.801622 12 C 3.504647 1.490107 2.205469 1.521902 2.169935 13 H 4.144367 2.154264 2.496877 2.177582 2.917846 14 H 4.232998 2.120147 2.582370 2.170494 2.262128 15 C 2.556138 2.919970 3.667193 2.835395 3.889416 16 H 2.484335 3.642956 4.425059 3.510273 4.432702 17 C 3.665772 2.173936 2.565872 3.211208 4.289984 18 H 4.388788 2.430866 2.525205 4.067745 5.073361 19 O 3.125425 4.808306 5.565479 3.451887 4.301042 20 O 5.626236 3.368150 3.089025 4.396737 5.401090 21 O 4.136006 3.687339 4.072097 3.378236 4.433381 22 C 2.972460 3.746003 4.432183 2.945847 3.983176 23 C 4.479140 2.821488 2.934647 3.529900 4.616288 11 12 13 14 15 11 H 0.000000 12 C 2.179818 0.000000 13 H 2.289631 1.123888 0.000000 14 H 2.884640 1.125993 1.799603 0.000000 15 C 2.911696 3.169250 3.346442 4.265379 0.000000 16 H 3.664408 4.044185 4.373966 5.081149 1.092717 17 C 3.456731 2.833208 2.866578 3.886125 1.410281 18 H 4.469975 3.519975 3.656064 4.444247 2.234256 19 O 2.674996 4.276791 4.064420 5.275152 2.503514 20 O 4.280159 3.494080 2.715593 4.296801 3.539183 21 O 2.834417 3.317715 2.684513 4.346017 2.360808 22 C 2.440403 3.440581 3.234568 4.526000 1.488474 23 C 3.415909 2.946884 2.395923 3.953902 2.330645 16 17 18 19 20 16 H 0.000000 17 C 2.234285 0.000000 18 H 2.693347 1.092473 0.000000 19 O 2.932856 3.538468 4.537686 0.000000 20 O 4.528223 2.502442 2.931278 4.437938 0.000000 21 O 3.339009 2.359204 3.344842 2.234479 2.233804 22 C 2.247584 2.329400 3.349096 1.220720 3.406749 23 C 3.342512 1.486902 2.248454 3.407772 1.220184 21 22 23 21 O 0.000000 22 C 1.409814 0.000000 23 C 1.410280 2.280327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325231 -0.620297 -0.690900 2 1 0 -2.945774 -1.129232 -1.442307 3 6 0 -2.285739 0.775026 -0.634397 4 1 0 -2.879809 1.376816 -1.337224 5 6 0 -1.411774 -1.334904 0.084259 6 1 0 -1.283464 -2.419980 -0.059938 7 6 0 -1.329399 1.373691 0.184008 8 1 0 -1.139946 2.457823 0.121972 9 6 0 -1.007350 -0.801458 1.415136 10 1 0 -1.773572 -1.153507 2.161773 11 1 0 -0.026298 -1.248102 1.732906 12 6 0 -0.927916 0.717699 1.460294 13 1 0 0.109372 1.037429 1.751720 14 1 0 -1.613678 1.100500 2.267173 15 6 0 0.280433 -0.691251 -1.108539 16 1 0 -0.077785 -1.315804 -1.930514 17 6 0 0.305549 0.718688 -1.090320 18 1 0 -0.053196 1.377045 -1.884905 19 8 0 1.833551 -2.246626 0.089885 20 8 0 1.937417 2.190062 0.107295 21 8 0 2.077849 -0.033131 0.273339 22 6 0 1.400305 -1.155590 -0.244924 23 6 0 1.450060 1.124157 -0.232085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201467 0.8806766 0.6752477 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 470.5458671652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.014091 0.001075 -0.015078 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503559176200E-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 0.000383186 -0.000221787 0.000214579 2 1 -0.000008085 -0.000004428 0.000026380 3 6 -0.000249181 -0.000256106 -0.000118691 4 1 -0.000012349 -0.000005285 -0.000007713 5 6 -0.000392950 0.000483816 -0.000279699 6 1 -0.000037620 0.000020568 0.000056890 7 6 0.000155658 -0.000026739 0.000447599 8 1 0.000051681 -0.000059689 -0.000083262 9 6 -0.000007987 -0.000100849 -0.000115102 10 1 0.000097748 -0.000102990 0.000118685 11 1 0.000104863 -0.000045039 -0.000170192 12 6 -0.000074706 0.000110130 -0.000117356 13 1 0.000142439 0.000326988 0.000196093 14 1 -0.000144331 -0.000010337 -0.000112878 15 6 0.000067916 0.000246301 -0.000148613 16 1 -0.000161799 0.000079936 0.000039991 17 6 -0.000528505 -0.000241639 -0.000386262 18 1 0.000172276 -0.000014428 -0.000022102 19 8 0.000101295 0.000379197 -0.000217746 20 8 0.000389772 0.000587330 0.000101778 21 8 -0.000245882 -0.000164979 -0.000119509 22 6 0.000221365 -0.000127778 0.000285995 23 6 -0.000024805 -0.000852192 0.000411137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852192 RMS 0.000238295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706173 RMS 0.000105981 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 23 24 26 27 31 32 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09330 0.00111 0.00343 0.00771 0.00879 Eigenvalues --- 0.01061 0.01148 0.01377 0.01601 0.01772 Eigenvalues --- 0.02041 0.02367 0.02509 0.02797 0.03018 Eigenvalues --- 0.03405 0.03553 0.03724 0.04015 0.04191 Eigenvalues --- 0.04423 0.04660 0.04967 0.05060 0.05498 Eigenvalues --- 0.06519 0.06733 0.07823 0.08627 0.08976 Eigenvalues --- 0.09880 0.10101 0.10809 0.10886 0.11546 Eigenvalues --- 0.13403 0.13891 0.15534 0.16045 0.22948 Eigenvalues --- 0.27317 0.29161 0.29597 0.33370 0.33538 Eigenvalues --- 0.34654 0.35730 0.36293 0.39350 0.39835 Eigenvalues --- 0.40114 0.40179 0.40296 0.40800 0.41279 Eigenvalues --- 0.42537 0.42917 0.44915 0.47722 0.57102 Eigenvalues --- 0.62319 0.96764 1.001471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.54072 0.49698 0.16729 -0.16286 -0.15238 D9 R19 D74 D72 D35 1 -0.14672 -0.13995 -0.13753 -0.13619 -0.12792 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00389 -0.00042 0.00011 -0.09330 2 R2 -0.04916 0.16729 0.00045 0.00111 3 R3 0.06900 -0.15238 0.00012 0.00343 4 R4 -0.00391 0.00055 0.00001 0.00771 5 R5 0.04882 -0.16286 -0.00003 0.00879 6 R6 -0.00425 -0.00386 -0.00001 0.01061 7 R7 0.00240 -0.02632 0.00004 0.01148 8 R8 -0.21150 0.54072 0.00000 0.01377 9 R9 -0.00428 0.00113 -0.00001 0.01601 10 R10 0.02238 -0.05119 -0.00001 0.01772 11 R11 -0.22664 0.49698 0.00008 0.02041 12 R12 -0.00745 0.00543 0.00001 0.02367 13 R13 -0.00712 0.00083 -0.00002 0.02509 14 R14 0.01004 0.01691 0.00009 0.02797 15 R15 0.00545 0.00451 0.00004 0.03018 16 R16 -0.00741 0.00333 0.00001 0.03405 17 R17 0.13561 0.05786 -0.00002 0.03553 18 R18 -0.00301 -0.01759 0.00000 0.03724 19 R19 0.05077 -0.13995 0.00005 0.04015 20 R20 0.00676 0.02255 0.00002 0.04191 21 R21 -0.00298 -0.01961 0.00002 0.04423 22 R22 0.00477 0.02342 0.00004 0.04660 23 R23 0.00499 -0.00447 -0.00002 0.04967 24 R24 0.00506 -0.00510 -0.00010 0.05060 25 R25 0.00165 -0.01467 0.00003 0.05498 26 R26 0.00735 -0.01406 0.00003 0.06519 27 A1 0.00687 -0.04350 0.00002 0.06733 28 A2 0.00531 0.02821 -0.00007 0.07823 29 A3 -0.00994 0.01964 -0.00014 0.08627 30 A4 0.01527 -0.04177 -0.00004 0.08976 31 A5 -0.02846 0.01300 0.00010 0.09880 32 A6 0.01516 0.02890 -0.00004 0.10101 33 A7 -0.01461 0.01752 0.00001 0.10809 34 A8 -0.04622 0.02809 0.00015 0.10886 35 A9 0.06212 -0.02665 -0.00002 0.11546 36 A10 -0.00061 0.01012 0.00001 0.13403 37 A11 0.02284 -0.02333 0.00015 0.13891 38 A12 0.06747 -0.08945 0.00017 0.15534 39 A13 -0.01286 0.01153 0.00005 0.16045 40 A14 -0.02739 0.03404 -0.00001 0.22948 41 A15 0.05751 -0.01271 0.00007 0.27317 42 A16 -0.01388 -0.00690 0.00024 0.29161 43 A17 0.00386 0.00328 -0.00021 0.29597 44 A18 0.07816 -0.09040 -0.00014 0.33370 45 A19 -0.01085 -0.01172 0.00039 0.33538 46 A20 0.01876 0.00444 -0.00007 0.34654 47 A21 -0.01616 0.01750 -0.00003 0.35730 48 A22 0.00285 0.00121 0.00015 0.36293 49 A23 0.00583 -0.02589 0.00030 0.39350 50 A24 0.00037 0.01223 0.00001 0.39835 51 A25 -0.02278 0.02427 0.00007 0.40114 52 A26 -0.01191 0.02689 -0.00006 0.40179 53 A27 0.02608 -0.03758 0.00008 0.40296 54 A28 0.01860 0.00647 0.00016 0.40800 55 A29 -0.00448 -0.02348 -0.00001 0.41279 56 A30 -0.00427 0.00025 0.00003 0.42537 57 A31 -0.06622 0.06914 -0.00005 0.42917 58 A32 0.14365 -0.09286 0.00010 0.44915 59 A33 0.00508 -0.02019 0.00051 0.47722 60 A34 -0.00921 -0.01869 0.00001 0.57102 61 A35 -0.05661 0.03385 -0.00039 0.62319 62 A36 -0.00777 0.01969 -0.00080 0.96764 63 A37 -0.01343 0.01756 0.00030 1.00147 64 A38 -0.00477 0.00037 0.000001000.00000 65 A39 0.16996 -0.07204 0.000001000.00000 66 A40 -0.01611 -0.02466 0.000001000.00000 67 A41 0.02494 0.01453 0.000001000.00000 68 A42 0.10997 -0.08854 0.000001000.00000 69 A43 -0.02246 -0.00478 0.000001000.00000 70 A44 -0.04357 0.03165 0.000001000.00000 71 A45 -0.00497 0.00962 0.000001000.00000 72 A46 -0.03472 0.00873 0.000001000.00000 73 A47 -0.00235 -0.01915 0.000001000.00000 74 A48 -0.01807 0.01137 0.000001000.00000 75 A49 0.01401 -0.00609 0.000001000.00000 76 A50 0.00407 -0.00524 0.000001000.00000 77 A51 -0.01586 0.00889 0.000001000.00000 78 A52 0.00867 -0.00157 0.000001000.00000 79 A53 0.00719 -0.00725 0.000001000.00000 80 D1 -0.07784 -0.00113 0.000001000.00000 81 D2 -0.09219 -0.00497 0.000001000.00000 82 D3 -0.06238 0.03080 0.000001000.00000 83 D4 -0.07672 0.02696 0.000001000.00000 84 D5 0.03223 0.03341 0.000001000.00000 85 D6 0.20100 -0.12184 0.000001000.00000 86 D7 0.09448 -0.00733 0.000001000.00000 87 D8 0.01655 0.00854 0.000001000.00000 88 D9 0.18531 -0.14672 0.000001000.00000 89 D10 0.07879 -0.03220 0.000001000.00000 90 D11 0.05691 0.00296 0.000001000.00000 91 D12 -0.10143 0.11230 0.000001000.00000 92 D13 0.01947 0.00508 0.000001000.00000 93 D14 0.04252 0.00630 0.000001000.00000 94 D15 -0.11582 0.11563 0.000001000.00000 95 D16 0.00509 0.00842 0.000001000.00000 96 D17 -0.11842 0.08700 0.000001000.00000 97 D18 -0.11135 0.08420 0.000001000.00000 98 D19 -0.10831 0.11668 0.000001000.00000 99 D20 0.04550 -0.06285 0.000001000.00000 100 D21 0.05256 -0.06564 0.000001000.00000 101 D22 0.05560 -0.03317 0.000001000.00000 102 D23 -0.01722 0.00954 0.000001000.00000 103 D24 -0.01016 0.00675 0.000001000.00000 104 D25 -0.00711 0.03923 0.000001000.00000 105 D26 0.02178 -0.01447 0.000001000.00000 106 D27 0.01870 -0.01936 0.000001000.00000 107 D28 0.00178 -0.01423 0.000001000.00000 108 D29 0.02165 -0.00487 0.000001000.00000 109 D30 0.01857 -0.00976 0.000001000.00000 110 D31 0.00165 -0.00463 0.000001000.00000 111 D32 0.04350 -0.02225 0.000001000.00000 112 D33 0.04042 -0.02713 0.000001000.00000 113 D34 0.02350 -0.02200 0.000001000.00000 114 D35 0.16503 -0.12792 0.000001000.00000 115 D36 0.16358 -0.08084 0.000001000.00000 116 D37 0.16680 -0.08741 0.000001000.00000 117 D38 0.01428 -0.01999 0.000001000.00000 118 D39 0.01283 0.02708 0.000001000.00000 119 D40 0.01605 0.02051 0.000001000.00000 120 D41 0.05667 -0.06678 0.000001000.00000 121 D42 0.05521 -0.01970 0.000001000.00000 122 D43 0.05843 -0.02627 0.000001000.00000 123 D44 0.02370 -0.00464 0.000001000.00000 124 D45 0.04209 0.00133 0.000001000.00000 125 D46 0.03684 -0.00549 0.000001000.00000 126 D47 0.02569 -0.01446 0.000001000.00000 127 D48 0.04409 -0.00850 0.000001000.00000 128 D49 0.03883 -0.01531 0.000001000.00000 129 D50 0.02018 0.01381 0.000001000.00000 130 D51 0.03858 0.01978 0.000001000.00000 131 D52 0.03332 0.01296 0.000001000.00000 132 D53 -0.05087 0.01874 0.000001000.00000 133 D54 -0.03293 -0.03923 0.000001000.00000 134 D55 -0.03574 -0.02972 0.000001000.00000 135 D56 -0.03078 0.04029 0.000001000.00000 136 D57 -0.01284 -0.01768 0.000001000.00000 137 D58 -0.01564 -0.00818 0.000001000.00000 138 D59 -0.03780 0.04688 0.000001000.00000 139 D60 -0.01986 -0.01109 0.000001000.00000 140 D61 -0.02267 -0.00158 0.000001000.00000 141 D62 0.03416 -0.07992 0.000001000.00000 142 D63 0.00978 -0.02503 0.000001000.00000 143 D64 0.01178 -0.04932 0.000001000.00000 144 D65 0.05207 -0.01083 0.000001000.00000 145 D66 0.18744 -0.06365 0.000001000.00000 146 D67 0.07292 -0.01321 0.000001000.00000 147 D68 -0.03930 0.00931 0.000001000.00000 148 D69 -0.23981 0.08928 0.000001000.00000 149 D70 -0.06134 -0.01431 0.000001000.00000 150 D71 0.12798 -0.11391 0.000001000.00000 151 D72 0.12208 -0.13619 0.000001000.00000 152 D73 -0.07252 -0.03394 0.000001000.00000 153 D74 0.10594 -0.13753 0.000001000.00000 154 D75 -0.02530 0.03130 0.000001000.00000 155 D76 -0.03120 0.00902 0.000001000.00000 156 D77 -0.22581 0.11127 0.000001000.00000 157 D78 -0.04734 0.00768 0.000001000.00000 158 D79 -0.01084 -0.02532 0.000001000.00000 159 D80 -0.00060 0.00069 0.000001000.00000 160 D81 -0.17319 0.09109 0.000001000.00000 161 D82 -0.16295 0.11710 0.000001000.00000 162 D83 -0.01323 -0.04931 0.000001000.00000 163 D84 -0.00299 -0.02330 0.000001000.00000 164 D85 0.06908 0.02936 0.000001000.00000 165 D86 0.06990 0.00363 0.000001000.00000 166 D87 0.10879 0.04579 0.000001000.00000 167 D88 0.10961 0.02007 0.000001000.00000 168 D89 0.08203 0.03582 0.000001000.00000 169 D90 0.08285 0.01010 0.000001000.00000 170 D91 0.25253 -0.06882 0.000001000.00000 171 D92 0.25335 -0.09454 0.000001000.00000 172 D93 0.05501 0.02962 0.000001000.00000 173 D94 0.06307 0.05019 0.000001000.00000 174 D95 -0.08443 -0.02514 0.000001000.00000 175 D96 -0.08374 -0.04545 0.000001000.00000 RFO step: Lambda0=1.384097345D-07 Lambda=-1.68370337D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03293362 RMS(Int)= 0.00051033 Iteration 2 RMS(Cart)= 0.00063799 RMS(Int)= 0.00017582 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00017582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07758 -0.00001 0.00000 0.00022 0.00022 2.07780 R2 2.64000 -0.00015 0.00000 -0.00173 -0.00157 2.63842 R3 2.63611 -0.00049 0.00000 -0.00322 -0.00316 2.63295 R4 2.07787 0.00001 0.00000 -0.00018 -0.00018 2.07769 R5 2.63396 0.00024 0.00000 0.00249 0.00257 2.63653 R6 2.08269 -0.00001 0.00000 0.00050 0.00050 2.08318 R7 2.81522 -0.00009 0.00000 -0.00013 0.00003 2.81525 R8 4.09710 -0.00002 0.00000 0.00081 0.00075 4.09784 R9 2.08306 -0.00001 0.00000 -0.00015 -0.00015 2.08291 R10 2.81589 -0.00023 0.00000 -0.00227 -0.00224 2.81365 R11 4.10814 0.00002 0.00000 -0.00430 -0.00446 4.10369 R12 2.12836 0.00000 0.00000 -0.00027 -0.00027 2.12809 R13 2.12368 0.00003 0.00000 0.00051 0.00051 2.12419 R14 2.87598 0.00006 0.00000 0.00102 0.00107 2.87705 R15 2.12384 0.00016 0.00000 0.00061 0.00102 2.12486 R16 2.12782 0.00000 0.00000 0.00040 0.00040 2.12822 R17 5.41705 0.00009 0.00000 0.05035 0.05019 5.46723 R18 2.06494 0.00000 0.00000 0.00000 0.00000 2.06493 R19 2.66504 -0.00032 0.00000 -0.00069 -0.00091 2.66414 R20 2.81281 0.00014 0.00000 0.00045 0.00042 2.81323 R21 2.06447 -0.00001 0.00000 -0.00009 -0.00009 2.06438 R22 2.80984 0.00045 0.00000 0.00638 0.00640 2.81624 R23 2.30683 -0.00043 0.00000 -0.00124 -0.00124 2.30559 R24 2.30581 0.00071 0.00000 0.00230 0.00230 2.30811 R25 2.66416 -0.00031 0.00000 -0.00154 -0.00154 2.66262 R26 2.66504 -0.00016 0.00000 -0.00346 -0.00344 2.66161 A1 2.10128 -0.00001 0.00000 0.00064 0.00071 2.10199 A2 2.10860 -0.00004 0.00000 -0.00084 -0.00077 2.10783 A3 2.06084 0.00005 0.00000 0.00033 0.00018 2.06102 A4 2.10077 0.00001 0.00000 0.00092 0.00097 2.10174 A5 2.06250 -0.00005 0.00000 -0.00109 -0.00123 2.06127 A6 2.10707 0.00004 0.00000 0.00066 0.00073 2.10780 A7 2.10353 -0.00004 0.00000 -0.00096 -0.00091 2.10262 A8 2.08375 0.00011 0.00000 0.00779 0.00768 2.09143 A9 1.62412 0.00000 0.00000 -0.00619 -0.00614 1.61798 A10 2.02397 -0.00005 0.00000 -0.00346 -0.00340 2.02057 A11 1.70060 0.00002 0.00000 0.00204 0.00216 1.70276 A12 1.74498 -0.00005 0.00000 -0.00407 -0.00430 1.74067 A13 2.10285 0.00003 0.00000 -0.00177 -0.00171 2.10114 A14 2.09288 0.00001 0.00000 -0.00292 -0.00295 2.08993 A15 1.61322 -0.00007 0.00000 0.00593 0.00593 1.61915 A16 2.02069 -0.00003 0.00000 0.00282 0.00280 2.02349 A17 1.70528 -0.00002 0.00000 -0.00470 -0.00450 1.70078 A18 1.73838 0.00006 0.00000 0.00330 0.00305 1.74143 A19 1.87090 -0.00002 0.00000 0.00225 0.00243 1.87333 A20 1.92547 -0.00002 0.00000 -0.00216 -0.00206 1.92340 A21 1.98025 0.00001 0.00000 0.00187 0.00141 1.98166 A22 1.85690 0.00000 0.00000 -0.00203 -0.00210 1.85480 A23 1.90483 0.00002 0.00000 0.00005 0.00018 1.90500 A24 1.92066 0.00001 0.00000 -0.00015 -0.00001 1.92065 A25 1.98227 -0.00008 0.00000 -0.00215 -0.00266 1.97961 A26 1.92360 0.00001 0.00000 0.00055 0.00057 1.92416 A27 1.87550 0.00002 0.00000 -0.00256 -0.00244 1.87306 A28 1.91754 0.00004 0.00000 0.00426 0.00461 1.92215 A29 1.90586 0.00003 0.00000 -0.00079 -0.00067 1.90519 A30 1.85414 0.00000 0.00000 0.00070 0.00058 1.85473 A31 1.34329 -0.00006 0.00000 -0.02134 -0.02157 1.32172 A32 1.55909 -0.00007 0.00000 0.00735 0.00774 1.56683 A33 1.87926 0.00005 0.00000 -0.00305 -0.00355 1.87571 A34 1.74712 0.00004 0.00000 -0.01060 -0.01060 1.73651 A35 2.19812 0.00001 0.00000 -0.00005 -0.00003 2.19809 A36 2.09993 0.00004 0.00000 0.00094 0.00090 2.10083 A37 1.86605 -0.00005 0.00000 0.00160 0.00164 1.86769 A38 1.87067 -0.00004 0.00000 0.00365 0.00339 1.87406 A39 1.56861 0.00005 0.00000 -0.00655 -0.00628 1.56233 A40 1.72985 0.00001 0.00000 0.01139 0.01131 1.74116 A41 1.69386 0.00006 0.00000 0.03810 0.03771 1.73157 A42 2.25444 -0.00003 0.00000 -0.03603 -0.03609 2.21835 A43 0.98855 -0.00003 0.00000 -0.00067 0.00028 0.98883 A44 2.19844 -0.00001 0.00000 0.00282 0.00296 2.20140 A45 1.86899 -0.00004 0.00000 -0.00332 -0.00340 1.86559 A46 2.10394 0.00004 0.00000 -0.00307 -0.00313 2.10080 A47 1.88354 0.00000 0.00000 0.00021 0.00016 1.88370 A48 2.35318 0.00003 0.00000 0.00093 0.00097 2.35415 A49 1.90339 0.00013 0.00000 0.00035 0.00027 1.90366 A50 2.02662 -0.00016 0.00000 -0.00129 -0.00124 2.02537 A51 2.35490 -0.00006 0.00000 -0.00419 -0.00418 2.35073 A52 1.90258 -0.00005 0.00000 0.00138 0.00136 1.90394 A53 2.02570 0.00011 0.00000 0.00280 0.00281 2.02851 D1 0.00645 -0.00001 0.00000 -0.01048 -0.01050 -0.00405 D2 -2.96484 -0.00002 0.00000 -0.01374 -0.01373 -2.97856 D3 2.98045 0.00000 0.00000 -0.00972 -0.00978 2.97066 D4 0.00916 -0.00001 0.00000 -0.01298 -0.01301 -0.00385 D5 0.02213 0.00001 0.00000 0.00352 0.00350 0.02563 D6 -2.70521 -0.00002 0.00000 -0.00494 -0.00510 -2.71030 D7 1.77588 0.00002 0.00000 0.00199 0.00216 1.77804 D8 -2.95113 -0.00001 0.00000 0.00260 0.00264 -2.94850 D9 0.60472 -0.00004 0.00000 -0.00586 -0.00596 0.59876 D10 -1.19738 0.00000 0.00000 0.00107 0.00129 -1.19609 D11 2.94732 -0.00003 0.00000 0.00074 0.00072 2.94804 D12 -0.59477 0.00000 0.00000 -0.00399 -0.00392 -0.59868 D13 1.19480 0.00003 0.00000 0.00290 0.00267 1.19747 D14 -0.02333 -0.00004 0.00000 -0.00256 -0.00254 -0.02587 D15 2.71777 0.00000 0.00000 -0.00729 -0.00718 2.71059 D16 -1.77584 0.00002 0.00000 -0.00040 -0.00060 -1.77644 D17 1.49617 0.00006 0.00000 0.04466 0.04473 1.54090 D18 -2.77214 0.00004 0.00000 0.04238 0.04252 -2.72962 D19 -0.60796 0.00005 0.00000 0.04189 0.04196 -0.56600 D20 -1.24950 0.00004 0.00000 0.03614 0.03609 -1.21340 D21 0.76537 0.00002 0.00000 0.03387 0.03389 0.79926 D22 2.92956 0.00003 0.00000 0.03338 0.03332 2.96288 D23 -3.05429 0.00006 0.00000 0.03702 0.03693 -3.01736 D24 -1.03942 0.00004 0.00000 0.03475 0.03473 -1.00469 D25 1.12476 0.00005 0.00000 0.03426 0.03416 1.15892 D26 -1.22414 0.00008 0.00000 0.03735 0.03726 -1.18688 D27 1.00571 0.00007 0.00000 0.03949 0.03945 1.04516 D28 2.95227 0.00005 0.00000 0.03590 0.03582 2.98808 D29 0.89338 0.00004 0.00000 0.03552 0.03550 0.92888 D30 3.12323 0.00003 0.00000 0.03766 0.03769 -3.12227 D31 -1.21340 0.00001 0.00000 0.03407 0.03406 -1.17934 D32 2.95493 -0.00002 0.00000 0.03147 0.03149 2.98642 D33 -1.09841 -0.00003 0.00000 0.03361 0.03367 -1.06473 D34 0.84815 -0.00005 0.00000 0.03002 0.03004 0.87819 D35 0.53993 0.00000 0.00000 0.03994 0.03986 0.57979 D36 2.70005 -0.00001 0.00000 0.04438 0.04441 2.74446 D37 -1.56995 0.00000 0.00000 0.04407 0.04404 -1.52590 D38 -2.98402 0.00004 0.00000 0.03448 0.03449 -2.94953 D39 -0.82390 0.00003 0.00000 0.03892 0.03904 -0.78486 D40 1.18929 0.00005 0.00000 0.03861 0.03867 1.22796 D41 -1.17836 0.00004 0.00000 0.03168 0.03178 -1.14658 D42 0.98176 0.00004 0.00000 0.03612 0.03632 1.01808 D43 2.99495 0.00005 0.00000 0.03581 0.03596 3.03091 D44 -1.06587 0.00005 0.00000 0.03782 0.03784 -1.02803 D45 1.16604 0.00005 0.00000 0.03916 0.03936 1.20540 D46 -3.00605 0.00010 0.00000 0.03588 0.03602 -2.97003 D47 3.10185 0.00003 0.00000 0.03915 0.03909 3.14094 D48 -0.94942 0.00004 0.00000 0.04048 0.04061 -0.90881 D49 1.16167 0.00009 0.00000 0.03721 0.03728 1.19894 D50 1.04408 0.00005 0.00000 0.03665 0.03662 1.08070 D51 -3.00719 0.00005 0.00000 0.03798 0.03814 -2.96905 D52 -0.89610 0.00010 0.00000 0.03470 0.03481 -0.86129 D53 0.04556 -0.00009 0.00000 -0.05569 -0.05562 -0.01006 D54 -2.11785 -0.00007 0.00000 -0.05812 -0.05797 -2.17582 D55 2.13829 -0.00011 0.00000 -0.06091 -0.06090 2.07739 D56 -2.03929 -0.00009 0.00000 -0.05978 -0.05973 -2.09902 D57 2.08048 -0.00007 0.00000 -0.06221 -0.06208 2.01840 D58 0.05343 -0.00010 0.00000 -0.06500 -0.06502 -0.01158 D59 2.21236 -0.00011 0.00000 -0.05728 -0.05730 2.15506 D60 0.04894 -0.00009 0.00000 -0.05971 -0.05965 -0.01071 D61 -1.97810 -0.00012 0.00000 -0.06250 -0.06258 -2.04068 D62 -0.69213 -0.00001 0.00000 -0.01507 -0.01493 -0.70707 D63 1.50506 -0.00009 0.00000 -0.01439 -0.01463 1.49044 D64 -2.71874 -0.00004 0.00000 -0.01271 -0.01267 -2.73141 D65 -1.28075 0.00006 0.00000 0.04488 0.04519 -1.23556 D66 1.33320 0.00010 0.00000 0.06127 0.06050 1.39370 D67 -3.12806 0.00015 0.00000 0.07356 0.07352 -3.05453 D68 0.03492 0.00003 0.00000 -0.04424 -0.04421 -0.00929 D69 -1.75924 0.00000 0.00000 -0.03988 -0.04006 -1.79929 D70 1.87752 0.00001 0.00000 -0.03132 -0.03152 1.84600 D71 1.82327 -0.00002 0.00000 -0.03698 -0.03683 1.78644 D72 2.66748 -0.00003 0.00000 -0.03442 -0.03475 2.63273 D73 0.02912 -0.00005 0.00000 -0.03262 -0.03268 -0.00356 D74 -2.61731 -0.00004 0.00000 -0.02406 -0.02415 -2.64146 D75 -1.82941 -0.00001 0.00000 -0.03169 -0.03149 -1.86090 D76 -0.98520 -0.00003 0.00000 -0.02913 -0.02941 -1.01461 D77 2.65962 -0.00004 0.00000 -0.02733 -0.02734 2.63228 D78 0.01319 -0.00004 0.00000 -0.01878 -0.01880 -0.00561 D79 1.18480 0.00000 0.00000 0.02580 0.02618 1.21098 D80 -1.95867 -0.00002 0.00000 0.02458 0.02508 -1.93360 D81 -0.47654 0.00005 0.00000 0.02329 0.02324 -0.45330 D82 2.66318 0.00003 0.00000 0.02208 0.02213 2.68531 D83 -3.14156 0.00006 0.00000 0.01873 0.01860 -3.12296 D84 -0.00184 0.00004 0.00000 0.01751 0.01749 0.01565 D85 -1.22385 -0.00004 0.00000 0.01878 0.01860 -1.20525 D86 1.92109 -0.00003 0.00000 0.02162 0.02140 1.94249 D87 -1.64320 0.00010 0.00000 0.06074 0.06057 -1.58263 D88 1.50174 0.00011 0.00000 0.06358 0.06338 1.56512 D89 3.11781 0.00001 0.00000 0.01132 0.01148 3.12929 D90 -0.02044 0.00002 0.00000 0.01416 0.01428 -0.00615 D91 0.43917 0.00003 0.00000 0.01730 0.01734 0.45650 D92 -2.69908 0.00004 0.00000 0.02015 0.02014 -2.67893 D93 -0.01097 -0.00003 0.00000 -0.00864 -0.00850 -0.01948 D94 3.12914 -0.00004 0.00000 -0.00960 -0.00937 3.11977 D95 0.01922 0.00000 0.00000 -0.00309 -0.00326 0.01596 D96 -3.11974 0.00001 0.00000 -0.00083 -0.00102 -3.12075 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.148252 0.001800 NO RMS Displacement 0.032974 0.001200 NO Predicted change in Energy=-9.483997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259208 -0.761297 0.229550 2 1 0 -1.999341 -1.197089 -0.456922 3 6 0 -0.785300 0.536386 0.027605 4 1 0 -1.144623 1.134337 -0.822199 5 6 0 -0.626273 -1.548957 1.188854 6 1 0 -0.841794 -2.627904 1.257074 7 6 0 0.291420 0.970671 0.801322 8 1 0 0.812408 1.910092 0.554398 9 6 0 -0.080933 -0.918080 2.423359 10 1 0 -0.909584 -0.901338 3.185751 11 1 0 0.734532 -1.557776 2.858500 12 6 0 0.427788 0.500547 2.207477 13 1 0 1.497662 0.583333 2.543420 14 1 0 -0.162128 1.207462 2.856020 15 6 0 1.192753 -1.694850 0.017449 16 1 0 0.662470 -2.298938 -0.722755 17 6 0 1.677221 -0.385240 -0.176847 18 1 0 1.592257 0.203672 -1.093009 19 8 0 2.134768 -3.447650 1.536812 20 8 0 3.650894 0.679299 0.938613 21 8 0 3.063673 -1.420512 1.430480 22 6 0 2.080227 -2.343008 1.021691 23 6 0 2.860169 -0.224391 0.715187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099525 0.000000 3 C 1.396193 2.171082 0.000000 4 H 2.170883 2.509883 1.099465 0.000000 5 C 1.393298 2.172028 2.392164 3.393094 0.000000 6 H 2.171235 2.514941 3.395220 4.309238 1.102374 7 C 2.393969 3.395577 1.395194 2.173667 2.709403 8 H 3.396092 4.310832 2.171922 2.515310 3.799652 9 C 2.495138 3.471910 2.889852 3.984658 1.489767 10 H 2.980097 3.813674 3.472231 4.501431 2.118319 11 H 3.394224 4.312328 3.835280 4.932163 2.153969 12 C 2.889707 3.983961 2.494937 3.471758 2.519743 13 H 3.842182 4.939736 3.397565 4.314240 3.300396 14 H 3.460917 4.486959 2.972982 3.807878 3.254646 15 C 2.632228 3.265312 2.981814 3.764656 2.168486 16 H 2.638952 2.893091 3.270801 3.881089 2.424372 17 C 2.988176 3.775533 2.637272 3.269311 2.919840 18 H 3.288036 3.907213 2.649387 2.903445 3.633247 19 O 4.521560 5.111835 5.164983 6.108514 3.368895 20 O 5.165965 6.115023 4.531023 5.128791 4.829275 21 O 4.534766 5.407986 4.540055 5.414016 3.700079 22 C 3.779038 4.488018 4.182148 5.088371 2.825527 23 C 4.182509 5.092624 3.786950 4.499784 3.759536 6 7 8 9 10 6 H 0.000000 7 C 3.800213 0.000000 8 H 4.880936 1.102230 0.000000 9 C 2.205137 2.517346 3.505657 0.000000 10 H 2.589483 3.260725 4.218224 1.126137 0.000000 11 H 2.488883 3.289585 4.164260 1.124073 1.800311 12 C 3.507464 1.488921 2.206223 1.522467 2.170453 13 H 4.176096 2.154056 2.487182 2.181884 2.900288 14 H 4.210535 2.117442 2.596319 2.170649 2.261515 15 C 2.558640 2.920934 3.664503 2.830910 3.884279 16 H 2.508137 3.626407 4.401083 3.515317 4.438588 17 C 3.664847 2.171578 2.559525 3.183724 4.273755 18 H 4.411951 2.422592 2.496795 4.052498 5.078193 19 O 3.100025 4.843597 5.605281 3.477646 4.297765 20 O 5.587776 3.374879 3.117607 4.322340 5.324096 21 O 4.091519 3.714697 4.114442 3.335685 4.374618 22 C 2.945297 3.772116 4.462576 2.943758 3.962391 23 C 4.446913 2.834442 2.962296 3.471187 4.557738 11 12 13 14 15 11 H 0.000000 12 C 2.180508 0.000000 13 H 2.294775 1.124429 0.000000 14 H 2.906983 1.126205 1.800599 0.000000 15 C 2.881028 3.193926 3.415204 4.279790 0.000000 16 H 3.657855 4.059366 4.435418 5.077641 1.092715 17 C 3.387748 2.833850 2.893135 3.888211 1.409801 18 H 4.410534 3.512454 3.657418 4.436248 2.235420 19 O 2.697988 4.353370 4.203331 5.355941 2.503630 20 O 4.146762 3.468484 2.687196 4.300528 3.539432 21 O 2.735503 3.352921 2.776044 4.398204 2.360563 22 C 2.408600 3.496062 3.349406 4.582441 1.488697 23 C 3.300006 2.944307 2.418942 3.970850 2.330099 16 17 18 19 20 16 H 0.000000 17 C 2.233826 0.000000 18 H 2.695301 1.092423 0.000000 19 O 2.931356 3.538974 4.532375 0.000000 20 O 4.534393 2.504571 2.931159 4.437137 0.000000 21 O 3.342728 2.361681 3.342309 2.232366 2.235166 22 C 2.248348 2.330615 3.345990 1.220065 3.407086 23 C 3.346835 1.490289 2.249535 3.404508 1.221401 21 22 23 21 O 0.000000 22 C 1.408997 0.000000 23 C 1.408461 2.278331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302129 -0.718871 -0.655059 2 1 0 -2.908468 -1.288704 -1.373806 3 6 0 -2.312945 0.677191 -0.670808 4 1 0 -2.925029 1.220935 -1.404648 5 6 0 -1.360096 -1.358579 0.147827 6 1 0 -1.192398 -2.444258 0.056135 7 6 0 -1.383011 1.350603 0.121850 8 1 0 -1.232783 2.436239 0.004650 9 6 0 -0.954677 -0.747841 1.444762 10 1 0 -1.671094 -1.120552 2.229628 11 1 0 0.063170 -1.117295 1.746476 12 6 0 -0.974849 0.774445 1.432701 13 1 0 0.029275 1.177218 1.739051 14 1 0 -1.710058 1.140474 2.203303 15 6 0 0.292860 -0.708481 -1.096135 16 1 0 -0.064662 -1.354792 -1.901421 17 6 0 0.288583 0.701297 -1.102865 18 1 0 -0.069005 1.340479 -1.913399 19 8 0 1.898597 -2.211838 0.099562 20 8 0 1.876432 2.225238 0.092634 21 8 0 2.076618 0.006514 0.274722 22 6 0 1.430360 -1.136457 -0.236395 23 6 0 1.420551 1.141851 -0.239428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206395 0.8805209 0.6752650 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 470.5651419879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.013897 -0.000332 -0.013283 Ang= 2.20 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) = -0.504016266819E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000790762 0.000337353 -0.000581455 2 1 0.000053725 -0.000000401 -0.000092190 3 6 0.000713195 0.000892660 0.000445490 4 1 0.000032828 0.000019969 0.000024282 5 6 0.000575358 -0.001068667 0.000903047 6 1 -0.000045066 -0.000028539 -0.000000570 7 6 -0.000355508 0.000015071 -0.001290715 8 1 -0.000016029 0.000064044 0.000118851 9 6 0.000076398 0.000258411 0.000215913 10 1 -0.000004205 0.000032453 -0.000013172 11 1 -0.000029037 0.000094086 0.000089419 12 6 0.000004100 -0.000345986 0.000302182 13 1 -0.000278697 -0.000196175 -0.000057657 14 1 0.000008512 -0.000026867 0.000034655 15 6 0.000346380 -0.000518141 -0.000209586 16 1 0.000033584 -0.000009113 0.000052126 17 6 0.000920125 0.000277189 0.001311466 18 1 -0.000043475 -0.000052680 -0.000009780 19 8 -0.000118758 -0.001004039 0.000358747 20 8 -0.001174767 -0.001497074 -0.000106616 21 8 0.000645615 0.000395319 0.000326767 22 6 -0.000717772 0.000443745 -0.000632790 23 6 0.000164259 0.001917380 -0.001188415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917380 RMS 0.000563939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887692 RMS 0.000253132 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 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 --- -0.09291 0.00142 0.00308 0.00761 0.00864 Eigenvalues --- 0.01082 0.01137 0.01360 0.01595 0.01777 Eigenvalues --- 0.02094 0.02366 0.02509 0.02817 0.03030 Eigenvalues --- 0.03411 0.03552 0.03719 0.04014 0.04178 Eigenvalues --- 0.04419 0.04648 0.04967 0.05083 0.05484 Eigenvalues --- 0.06510 0.06728 0.07825 0.08636 0.08969 Eigenvalues --- 0.09878 0.10094 0.10807 0.10947 0.11528 Eigenvalues --- 0.13402 0.13930 0.15562 0.16009 0.22947 Eigenvalues --- 0.27320 0.29133 0.29611 0.33235 0.33504 Eigenvalues --- 0.34614 0.35665 0.36288 0.39397 0.39837 Eigenvalues --- 0.40124 0.40185 0.40308 0.40820 0.41278 Eigenvalues --- 0.42520 0.42921 0.44901 0.47907 0.57169 Eigenvalues --- 0.62328 0.97025 1.002801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.54033 0.49769 0.16688 -0.16293 -0.15197 D9 R19 D74 D72 D35 1 -0.14782 -0.13939 -0.13626 -0.13264 -0.12887 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00432 -0.00039 -0.00005 -0.09291 2 R2 -0.04846 0.16688 -0.00009 0.00142 3 R3 0.07065 -0.15197 -0.00002 0.00308 4 R4 -0.00431 0.00054 -0.00001 0.00761 5 R5 0.04973 -0.16293 -0.00008 0.00864 6 R6 -0.00474 -0.00381 0.00010 0.01082 7 R7 0.00368 -0.02765 -0.00006 0.01137 8 R8 -0.21673 0.54033 0.00000 0.01360 9 R9 -0.00472 0.00116 0.00004 0.01595 10 R10 0.02397 -0.05131 -0.00001 0.01777 11 R11 -0.23189 0.49769 0.00016 0.02094 12 R12 -0.00822 0.00542 -0.00002 0.02366 13 R13 -0.00791 0.00086 0.00006 0.02509 14 R14 0.01009 0.01648 0.00022 0.02817 15 R15 0.00603 0.00315 -0.00016 0.03030 16 R16 -0.00823 0.00332 -0.00008 0.03411 17 R17 0.11793 0.06142 0.00006 0.03552 18 R18 -0.00332 -0.01750 -0.00006 0.03719 19 R19 0.05049 -0.13939 -0.00015 0.04014 20 R20 0.00719 0.02336 -0.00001 0.04178 21 R21 -0.00328 -0.01969 -0.00006 0.04419 22 R22 0.00466 0.02431 -0.00008 0.04648 23 R23 0.00561 -0.00482 0.00005 0.04967 24 R24 0.00541 -0.00439 0.00025 0.05083 25 R25 0.00279 -0.01511 0.00000 0.05484 26 R26 0.00876 -0.01508 -0.00005 0.06510 27 A1 0.00697 -0.04371 -0.00006 0.06728 28 A2 0.00553 0.02797 0.00012 0.07825 29 A3 -0.01008 0.02010 0.00037 0.08636 30 A4 0.01556 -0.04115 -0.00018 0.08969 31 A5 -0.02895 0.01203 -0.00025 0.09878 32 A6 0.01542 0.02923 0.00009 0.10094 33 A7 -0.01426 0.01662 -0.00001 0.10807 34 A8 -0.04662 0.02803 -0.00044 0.10947 35 A9 0.06228 -0.02536 0.00009 0.11528 36 A10 0.00001 0.00954 -0.00006 0.13402 37 A11 0.02421 -0.02304 -0.00047 0.13930 38 A12 0.06782 -0.09026 -0.00051 0.15562 39 A13 -0.01311 0.01133 -0.00017 0.16009 40 A14 -0.02793 0.03599 0.00003 0.22947 41 A15 0.05797 -0.01445 -0.00018 0.27320 42 A16 -0.01420 -0.00758 -0.00053 0.29133 43 A17 0.00680 0.00305 0.00047 0.29611 44 A18 0.07585 -0.08989 0.00036 0.33235 45 A19 -0.01148 -0.01101 -0.00077 0.33504 46 A20 0.01918 0.00419 0.00046 0.34614 47 A21 -0.01616 0.01611 0.00016 0.35665 48 A22 0.00350 0.00123 -0.00027 0.36288 49 A23 0.00607 -0.02570 -0.00072 0.39397 50 A24 -0.00022 0.01309 0.00002 0.39837 51 A25 -0.02407 0.02586 -0.00022 0.40124 52 A26 -0.01137 0.02475 0.00020 0.40185 53 A27 0.02723 -0.03805 -0.00022 0.40308 54 A28 0.01812 0.00678 -0.00045 0.40820 55 A29 -0.00435 -0.02381 0.00002 0.41278 56 A30 -0.00416 0.00101 -0.00009 0.42520 57 A31 -0.06242 0.06849 0.00026 0.42921 58 A32 0.14273 -0.09250 -0.00017 0.44901 59 A33 0.00536 -0.02053 -0.00136 0.47907 60 A34 -0.00679 -0.01748 0.00006 0.57169 61 A35 -0.05744 0.03425 0.00070 0.62328 62 A36 -0.00684 0.01875 0.00202 0.97025 63 A37 -0.01348 0.01678 -0.00102 1.00280 64 A38 -0.00519 0.00060 0.000001000.00000 65 A39 0.17056 -0.07104 0.000001000.00000 66 A40 -0.01483 -0.02679 0.000001000.00000 67 A41 0.02078 0.01447 0.000001000.00000 68 A42 0.11219 -0.08666 0.000001000.00000 69 A43 -0.01990 -0.00703 0.000001000.00000 70 A44 -0.04456 0.03152 0.000001000.00000 71 A45 -0.00492 0.00982 0.000001000.00000 72 A46 -0.03583 0.00979 0.000001000.00000 73 A47 -0.00286 -0.01886 0.000001000.00000 74 A48 -0.01936 0.01154 0.000001000.00000 75 A49 0.01405 -0.00541 0.000001000.00000 76 A50 0.00534 -0.00606 0.000001000.00000 77 A51 -0.01668 0.00799 0.000001000.00000 78 A52 0.00842 -0.00170 0.000001000.00000 79 A53 0.00826 -0.00617 0.000001000.00000 80 D1 -0.07789 -0.00199 0.000001000.00000 81 D2 -0.09292 -0.00569 0.000001000.00000 82 D3 -0.06118 0.03010 0.000001000.00000 83 D4 -0.07621 0.02639 0.000001000.00000 84 D5 0.03306 0.03245 0.000001000.00000 85 D6 0.20504 -0.12277 0.000001000.00000 86 D7 0.09697 -0.00732 0.000001000.00000 87 D8 0.01615 0.00741 0.000001000.00000 88 D9 0.18813 -0.14782 0.000001000.00000 89 D10 0.08007 -0.03236 0.000001000.00000 90 D11 0.05929 0.00278 0.000001000.00000 91 D12 -0.09969 0.11311 0.000001000.00000 92 D13 0.01832 0.00619 0.000001000.00000 93 D14 0.04421 0.00609 0.000001000.00000 94 D15 -0.11477 0.11642 0.000001000.00000 95 D16 0.00324 0.00950 0.000001000.00000 96 D17 -0.12530 0.08721 0.000001000.00000 97 D18 -0.11755 0.08473 0.000001000.00000 98 D19 -0.11492 0.11707 0.000001000.00000 99 D20 0.04146 -0.06233 0.000001000.00000 100 D21 0.04921 -0.06480 0.000001000.00000 101 D22 0.05183 -0.03246 0.000001000.00000 102 D23 -0.02275 0.00981 0.000001000.00000 103 D24 -0.01500 0.00733 0.000001000.00000 104 D25 -0.01238 0.03967 0.000001000.00000 105 D26 0.01976 -0.01427 0.000001000.00000 106 D27 0.01575 -0.01897 0.000001000.00000 107 D28 -0.00008 -0.01391 0.000001000.00000 108 D29 0.01998 -0.00515 0.000001000.00000 109 D30 0.01597 -0.00984 0.000001000.00000 110 D31 0.00014 -0.00479 0.000001000.00000 111 D32 0.04273 -0.02304 0.000001000.00000 112 D33 0.03872 -0.02773 0.000001000.00000 113 D34 0.02289 -0.02268 0.000001000.00000 114 D35 0.15932 -0.12887 0.000001000.00000 115 D36 0.15665 -0.08177 0.000001000.00000 116 D37 0.16093 -0.08885 0.000001000.00000 117 D38 0.00761 -0.01958 0.000001000.00000 118 D39 0.00493 0.02752 0.000001000.00000 119 D40 0.00922 0.02043 0.000001000.00000 120 D41 0.05228 -0.06688 0.000001000.00000 121 D42 0.04960 -0.01978 0.000001000.00000 122 D43 0.05389 -0.02686 0.000001000.00000 123 D44 0.02128 -0.00483 0.000001000.00000 124 D45 0.03880 0.00142 0.000001000.00000 125 D46 0.03421 -0.00495 0.000001000.00000 126 D47 0.02315 -0.01415 0.000001000.00000 127 D48 0.04067 -0.00790 0.000001000.00000 128 D49 0.03608 -0.01426 0.000001000.00000 129 D50 0.01796 0.01451 0.000001000.00000 130 D51 0.03548 0.02076 0.000001000.00000 131 D52 0.03090 0.01440 0.000001000.00000 132 D53 -0.04288 0.01859 0.000001000.00000 133 D54 -0.02420 -0.03821 0.000001000.00000 134 D55 -0.02695 -0.02947 0.000001000.00000 135 D56 -0.02209 0.04009 0.000001000.00000 136 D57 -0.00341 -0.01671 0.000001000.00000 137 D58 -0.00616 -0.00796 0.000001000.00000 138 D59 -0.02970 0.04605 0.000001000.00000 139 D60 -0.01102 -0.01075 0.000001000.00000 140 D61 -0.01377 -0.00201 0.000001000.00000 141 D62 0.03817 -0.08195 0.000001000.00000 142 D63 0.01210 -0.02599 0.000001000.00000 143 D64 0.01410 -0.05013 0.000001000.00000 144 D65 0.04831 -0.01039 0.000001000.00000 145 D66 0.18109 -0.06313 0.000001000.00000 146 D67 0.06746 -0.01291 0.000001000.00000 147 D68 -0.03746 0.01242 0.000001000.00000 148 D69 -0.23836 0.09111 0.000001000.00000 149 D70 -0.05829 -0.01339 0.000001000.00000 150 D71 0.12843 -0.11046 0.000001000.00000 151 D72 0.12307 -0.13264 0.000001000.00000 152 D73 -0.07248 -0.03176 0.000001000.00000 153 D74 0.10760 -0.13626 0.000001000.00000 154 D75 -0.02640 0.03351 0.000001000.00000 155 D76 -0.03176 0.01133 0.000001000.00000 156 D77 -0.22730 0.11220 0.000001000.00000 157 D78 -0.04723 0.00770 0.000001000.00000 158 D79 -0.01499 -0.02543 0.000001000.00000 159 D80 -0.00405 0.00081 0.000001000.00000 160 D81 -0.17782 0.09012 0.000001000.00000 161 D82 -0.16688 0.11636 0.000001000.00000 162 D83 -0.01591 -0.04962 0.000001000.00000 163 D84 -0.00498 -0.02339 0.000001000.00000 164 D85 0.07144 0.02862 0.000001000.00000 165 D86 0.07204 0.00351 0.000001000.00000 166 D87 0.10730 0.04482 0.000001000.00000 167 D88 0.10790 0.01972 0.000001000.00000 168 D89 0.08445 0.03555 0.000001000.00000 169 D90 0.08505 0.01044 0.000001000.00000 170 D91 0.25578 -0.06924 0.000001000.00000 171 D92 0.25638 -0.09435 0.000001000.00000 172 D93 0.05834 0.03032 0.000001000.00000 173 D94 0.06692 0.05105 0.000001000.00000 174 D95 -0.08807 -0.02530 0.000001000.00000 175 D96 -0.08750 -0.04525 0.000001000.00000 RFO step: Lambda0=2.513381223D-08 Lambda=-3.93009464D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00600041 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07780 0.00002 0.00000 -0.00007 -0.00007 2.07773 R2 2.63842 0.00050 0.00000 0.00112 0.00113 2.63955 R3 2.63295 0.00113 0.00000 0.00231 0.00231 2.63526 R4 2.07769 -0.00002 0.00000 0.00004 0.00004 2.07773 R5 2.63653 -0.00079 0.00000 -0.00173 -0.00173 2.63480 R6 2.08318 0.00004 0.00000 -0.00023 -0.00023 2.08296 R7 2.81525 0.00020 0.00000 -0.00002 -0.00002 2.81523 R8 4.09784 0.00017 0.00000 0.00329 0.00328 4.10113 R9 2.08291 0.00002 0.00000 0.00003 0.00003 2.08294 R10 2.81365 0.00054 0.00000 0.00162 0.00162 2.81528 R11 4.10369 0.00002 0.00000 -0.00196 -0.00197 4.10172 R12 2.12809 -0.00001 0.00000 0.00004 0.00004 2.12813 R13 2.12419 -0.00004 0.00000 -0.00009 -0.00009 2.12410 R14 2.87705 -0.00009 0.00000 -0.00079 -0.00079 2.87625 R15 2.12486 -0.00024 0.00000 -0.00083 -0.00081 2.12405 R16 2.12822 0.00000 0.00000 -0.00010 -0.00010 2.12812 R17 5.46723 -0.00004 0.00000 -0.00726 -0.00726 5.45997 R18 2.06493 -0.00005 0.00000 -0.00030 -0.00030 2.06463 R19 2.66414 0.00049 0.00000 0.00072 0.00071 2.66485 R20 2.81323 -0.00041 0.00000 -0.00115 -0.00115 2.81208 R21 2.06438 -0.00002 0.00000 0.00035 0.00035 2.06473 R22 2.81624 -0.00120 0.00000 -0.00471 -0.00471 2.81153 R23 2.30559 0.00106 0.00000 0.00108 0.00108 2.30666 R24 2.30811 -0.00189 0.00000 -0.00199 -0.00199 2.30612 R25 2.66262 0.00069 0.00000 0.00130 0.00130 2.66392 R26 2.66161 0.00033 0.00000 0.00259 0.00259 2.66420 A1 2.10199 0.00001 0.00000 -0.00073 -0.00073 2.10126 A2 2.10783 0.00010 0.00000 -0.00012 -0.00012 2.10771 A3 2.06102 -0.00012 0.00000 0.00056 0.00056 2.06158 A4 2.10174 -0.00002 0.00000 -0.00043 -0.00043 2.10131 A5 2.06127 0.00013 0.00000 0.00023 0.00023 2.06150 A6 2.10780 -0.00011 0.00000 0.00000 0.00000 2.10780 A7 2.10262 0.00010 0.00000 0.00015 0.00015 2.10277 A8 2.09143 -0.00022 0.00000 -0.00264 -0.00264 2.08879 A9 1.61798 -0.00010 0.00000 -0.00003 -0.00003 1.61795 A10 2.02057 0.00011 0.00000 0.00160 0.00160 2.02216 A11 1.70276 0.00001 0.00000 0.00025 0.00026 1.70302 A12 1.74067 0.00012 0.00000 0.00199 0.00198 1.74266 A13 2.10114 -0.00007 0.00000 0.00176 0.00176 2.10291 A14 2.08993 -0.00002 0.00000 -0.00111 -0.00111 2.08882 A15 1.61915 0.00016 0.00000 -0.00021 -0.00020 1.61895 A16 2.02349 0.00005 0.00000 -0.00136 -0.00136 2.02213 A17 1.70078 0.00006 0.00000 0.00179 0.00179 1.70257 A18 1.74143 -0.00013 0.00000 0.00033 0.00032 1.74175 A19 1.87333 0.00006 0.00000 -0.00032 -0.00031 1.87302 A20 1.92340 0.00007 0.00000 0.00084 0.00084 1.92425 A21 1.98166 -0.00007 0.00000 -0.00031 -0.00033 1.98134 A22 1.85480 -0.00002 0.00000 0.00015 0.00015 1.85495 A23 1.90500 -0.00001 0.00000 0.00032 0.00032 1.90532 A24 1.92065 -0.00002 0.00000 -0.00065 -0.00064 1.92001 A25 1.97961 0.00025 0.00000 0.00167 0.00166 1.98127 A26 1.92416 -0.00006 0.00000 -0.00015 -0.00015 1.92401 A27 1.87306 -0.00007 0.00000 -0.00001 -0.00001 1.87306 A28 1.92215 -0.00011 0.00000 -0.00197 -0.00196 1.92019 A29 1.90519 -0.00006 0.00000 -0.00004 -0.00004 1.90516 A30 1.85473 0.00003 0.00000 0.00049 0.00049 1.85521 A31 1.32172 0.00008 0.00000 0.00329 0.00328 1.32499 A32 1.56683 0.00013 0.00000 -0.00195 -0.00194 1.56490 A33 1.87571 -0.00008 0.00000 -0.00055 -0.00056 1.87515 A34 1.73651 -0.00016 0.00000 0.00039 0.00039 1.73690 A35 2.19809 0.00000 0.00000 0.00074 0.00074 2.19883 A36 2.10083 -0.00009 0.00000 0.00095 0.00095 2.10179 A37 1.86769 0.00012 0.00000 -0.00048 -0.00048 1.86721 A38 1.87406 0.00011 0.00000 0.00114 0.00113 1.87519 A39 1.56233 -0.00011 0.00000 0.00147 0.00148 1.56381 A40 1.74116 0.00001 0.00000 -0.00203 -0.00204 1.73912 A41 1.73157 -0.00003 0.00000 -0.00590 -0.00592 1.72565 A42 2.21835 0.00002 0.00000 0.00802 0.00801 2.22636 A43 0.98883 0.00006 0.00000 0.00070 0.00074 0.98957 A44 2.20140 -0.00001 0.00000 -0.00281 -0.00281 2.19859 A45 1.86559 0.00012 0.00000 0.00189 0.00189 1.86748 A46 2.10080 -0.00012 0.00000 0.00048 0.00047 2.10127 A47 1.88370 -0.00010 0.00000 -0.00024 -0.00024 1.88346 A48 2.35415 -0.00008 0.00000 -0.00076 -0.00076 2.35339 A49 1.90366 -0.00029 0.00000 -0.00042 -0.00043 1.90323 A50 2.02537 0.00037 0.00000 0.00119 0.00119 2.02656 A51 2.35073 0.00020 0.00000 0.00347 0.00347 2.35420 A52 1.90394 0.00016 0.00000 -0.00070 -0.00070 1.90323 A53 2.02851 -0.00035 0.00000 -0.00276 -0.00276 2.02575 D1 -0.00405 0.00004 0.00000 0.00415 0.00415 0.00010 D2 -2.97856 0.00005 0.00000 0.00549 0.00549 -2.97307 D3 2.97066 -0.00001 0.00000 0.00222 0.00222 2.97288 D4 -0.00385 0.00000 0.00000 0.00357 0.00357 -0.00028 D5 0.02563 -0.00002 0.00000 -0.00292 -0.00292 0.02271 D6 -2.71030 -0.00001 0.00000 -0.00078 -0.00079 -2.71109 D7 1.77804 -0.00005 0.00000 -0.00262 -0.00261 1.77543 D8 -2.94850 0.00004 0.00000 -0.00093 -0.00093 -2.94942 D9 0.59876 0.00005 0.00000 0.00121 0.00120 0.59996 D10 -1.19609 0.00001 0.00000 -0.00063 -0.00062 -1.19670 D11 2.94804 0.00009 0.00000 0.00096 0.00096 2.94900 D12 -0.59868 -0.00001 0.00000 -0.00135 -0.00135 -0.60003 D13 1.19747 -0.00007 0.00000 -0.00128 -0.00129 1.19618 D14 -0.02587 0.00009 0.00000 0.00235 0.00236 -0.02351 D15 2.71059 -0.00001 0.00000 0.00005 0.00005 2.71064 D16 -1.77644 -0.00006 0.00000 0.00011 0.00010 -1.77634 D17 1.54090 0.00002 0.00000 -0.00751 -0.00751 1.53339 D18 -2.72962 0.00006 0.00000 -0.00707 -0.00706 -2.73668 D19 -0.56600 0.00004 0.00000 -0.00750 -0.00749 -0.57349 D20 -1.21340 0.00002 0.00000 -0.00520 -0.00520 -1.21860 D21 0.79926 0.00006 0.00000 -0.00476 -0.00476 0.79451 D22 2.96288 0.00004 0.00000 -0.00519 -0.00519 2.95769 D23 -3.01736 -0.00008 0.00000 -0.00703 -0.00703 -3.02439 D24 -1.00469 -0.00004 0.00000 -0.00659 -0.00659 -1.01128 D25 1.15892 -0.00006 0.00000 -0.00702 -0.00702 1.15191 D26 -1.18688 -0.00012 0.00000 -0.00660 -0.00661 -1.19348 D27 1.04516 -0.00009 0.00000 -0.00671 -0.00670 1.03845 D28 2.98808 -0.00005 0.00000 -0.00724 -0.00724 2.98084 D29 0.92888 -0.00004 0.00000 -0.00642 -0.00642 0.92246 D30 -3.12227 0.00000 0.00000 -0.00652 -0.00652 -3.12878 D31 -1.17934 0.00004 0.00000 -0.00705 -0.00706 -1.18640 D32 2.98642 0.00011 0.00000 -0.00421 -0.00420 2.98221 D33 -1.06473 0.00014 0.00000 -0.00431 -0.00430 -1.06903 D34 0.87819 0.00018 0.00000 -0.00484 -0.00484 0.87335 D35 0.57979 0.00014 0.00000 -0.00497 -0.00497 0.57481 D36 2.74446 0.00014 0.00000 -0.00645 -0.00645 2.73801 D37 -1.52590 0.00011 0.00000 -0.00595 -0.00595 -1.53185 D38 -2.94953 0.00003 0.00000 -0.00647 -0.00647 -2.95600 D39 -0.78486 0.00002 0.00000 -0.00796 -0.00795 -0.79281 D40 1.22796 -0.00001 0.00000 -0.00745 -0.00745 1.22051 D41 -1.14658 0.00004 0.00000 -0.00464 -0.00464 -1.15122 D42 1.01808 0.00003 0.00000 -0.00612 -0.00611 1.01197 D43 3.03091 0.00000 0.00000 -0.00561 -0.00561 3.02530 D44 -1.02803 -0.00005 0.00000 -0.00582 -0.00582 -1.03385 D45 1.20540 -0.00008 0.00000 -0.00800 -0.00799 1.19741 D46 -2.97003 -0.00022 0.00000 -0.00741 -0.00741 -2.97744 D47 3.14094 -0.00002 0.00000 -0.00782 -0.00782 3.13312 D48 -0.90881 -0.00005 0.00000 -0.01000 -0.00999 -0.91880 D49 1.19894 -0.00019 0.00000 -0.00941 -0.00941 1.18953 D50 1.08070 -0.00006 0.00000 -0.00695 -0.00696 1.07375 D51 -2.96905 -0.00009 0.00000 -0.00913 -0.00912 -2.97817 D52 -0.86129 -0.00023 0.00000 -0.00855 -0.00855 -0.86984 D53 -0.01006 0.00004 0.00000 0.00922 0.00922 -0.00083 D54 -2.17582 0.00002 0.00000 0.00971 0.00971 -2.16610 D55 2.07739 0.00008 0.00000 0.01026 0.01026 2.08765 D56 -2.09902 0.00002 0.00000 0.00960 0.00960 -2.08942 D57 2.01840 0.00000 0.00000 0.01009 0.01009 2.02849 D58 -0.01158 0.00006 0.00000 0.01064 0.01064 -0.00094 D59 2.15506 0.00007 0.00000 0.00960 0.00960 2.16466 D60 -0.01071 0.00004 0.00000 0.01009 0.01009 -0.00062 D61 -2.04068 0.00010 0.00000 0.01064 0.01064 -2.03005 D62 -0.70707 -0.00003 0.00000 0.00326 0.00326 -0.70380 D63 1.49044 0.00017 0.00000 0.00388 0.00387 1.49431 D64 -2.73141 0.00007 0.00000 0.00307 0.00307 -2.72834 D65 -1.23556 -0.00003 0.00000 -0.00943 -0.00943 -1.24499 D66 1.39370 -0.00006 0.00000 -0.01270 -0.01273 1.38097 D67 -3.05453 -0.00019 0.00000 -0.01546 -0.01546 -3.06999 D68 -0.00929 -0.00020 0.00000 0.00656 0.00656 -0.00273 D69 -1.79929 -0.00014 0.00000 0.00503 0.00503 -1.79427 D70 1.84600 -0.00010 0.00000 0.00552 0.00552 1.85152 D71 1.78644 -0.00008 0.00000 0.00388 0.00390 1.79034 D72 2.63273 -0.00004 0.00000 0.00364 0.00363 2.63636 D73 -0.00356 -0.00002 0.00000 0.00236 0.00236 -0.00120 D74 -2.64146 0.00002 0.00000 0.00285 0.00285 -2.63861 D75 -1.86090 -0.00003 0.00000 0.00654 0.00656 -1.85434 D76 -1.01461 0.00001 0.00000 0.00630 0.00629 -1.00832 D77 2.63228 0.00003 0.00000 0.00502 0.00502 2.63730 D78 -0.00561 0.00006 0.00000 0.00551 0.00551 -0.00010 D79 1.21098 0.00005 0.00000 -0.00493 -0.00492 1.20606 D80 -1.93360 0.00004 0.00000 -0.00481 -0.00480 -1.93839 D81 -0.45330 0.00001 0.00000 -0.00308 -0.00308 -0.45638 D82 2.68531 0.00000 0.00000 -0.00296 -0.00296 2.68235 D83 -3.12296 -0.00006 0.00000 -0.00552 -0.00552 -3.12849 D84 0.01565 -0.00007 0.00000 -0.00540 -0.00540 0.01025 D85 -1.20525 0.00017 0.00000 0.00039 0.00038 -1.20487 D86 1.94249 0.00011 0.00000 -0.00292 -0.00292 1.93957 D87 -1.58263 -0.00008 0.00000 -0.00895 -0.00895 -1.59158 D88 1.56512 -0.00014 0.00000 -0.01226 -0.01226 1.55286 D89 3.12929 0.00002 0.00000 -0.00063 -0.00062 3.12866 D90 -0.00615 -0.00004 0.00000 -0.00393 -0.00393 -0.01008 D91 0.45650 0.00002 0.00000 0.00100 0.00101 0.45751 D92 -2.67893 -0.00004 0.00000 -0.00230 -0.00230 -2.68123 D93 -0.01948 0.00005 0.00000 0.00292 0.00293 -0.01655 D94 3.11977 0.00004 0.00000 0.00301 0.00302 3.12279 D95 0.01596 0.00000 0.00000 0.00053 0.00053 0.01649 D96 -3.12075 -0.00005 0.00000 -0.00211 -0.00210 -3.12286 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.027686 0.001800 NO RMS Displacement 0.006000 0.001200 NO Predicted change in Energy=-1.971923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258292 -0.759860 0.228255 2 1 0 -1.995787 -1.193932 -0.462072 3 6 0 -0.783356 0.538645 0.029913 4 1 0 -1.142606 1.138903 -0.818320 5 6 0 -0.627494 -1.551015 1.187868 6 1 0 -0.844449 -2.629702 1.253651 7 6 0 0.294002 0.969467 0.803027 8 1 0 0.815926 1.909509 0.560414 9 6 0 -0.087053 -0.920269 2.424581 10 1 0 -0.920743 -0.898052 3.181349 11 1 0 0.722839 -1.562162 2.866710 12 6 0 0.429715 0.494995 2.208694 13 1 0 1.500546 0.568682 2.542260 14 1 0 -0.153668 1.204794 2.859901 15 6 0 1.194991 -1.696516 0.018576 16 1 0 0.665531 -2.304146 -0.719081 17 6 0 1.675985 -0.385739 -0.179195 18 1 0 1.585234 0.199445 -1.097411 19 8 0 2.136903 -3.439979 1.547977 20 8 0 3.650298 0.684821 0.925944 21 8 0 3.067384 -1.412291 1.427179 22 6 0 2.082957 -2.338019 1.025751 23 6 0 2.860196 -0.218808 0.705861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396788 2.171143 0.000000 4 H 2.171175 2.509373 1.099486 0.000000 5 C 1.394522 2.173025 2.394125 3.394966 0.000000 6 H 2.172329 2.516092 3.397012 4.310957 1.102253 7 C 2.393857 3.394688 1.394279 2.172859 2.711105 8 H 3.396798 4.310749 2.172188 2.516066 3.801630 9 C 2.494270 3.471444 2.889239 3.983817 1.489757 10 H 2.975534 3.810220 3.466197 4.493970 2.118093 11 H 3.395588 4.313619 3.837894 4.935087 2.154538 12 C 2.888974 3.983532 2.494100 3.471258 2.519114 13 H 3.838076 4.935297 3.395437 4.313340 3.294852 14 H 3.464913 4.492526 2.974742 3.809416 3.258019 15 C 2.634366 3.265681 2.984951 3.768867 2.170222 16 H 2.642605 2.895037 3.277458 3.890218 2.423959 17 C 2.985961 3.770292 2.635635 3.267640 2.921086 18 H 3.280746 3.894723 2.645021 2.898549 3.630810 19 O 4.522395 5.115091 5.163515 6.109068 3.367455 20 O 5.164119 6.110203 4.525652 5.120603 4.833950 21 O 4.535919 5.408572 4.537258 5.410627 3.705218 22 C 3.780282 4.489844 4.181225 5.088599 2.827048 23 C 4.181242 5.088763 3.782342 4.493209 3.764450 6 7 8 9 10 6 H 0.000000 7 C 3.801730 0.000000 8 H 4.882813 1.102245 0.000000 9 C 2.206102 2.519076 3.506870 0.000000 10 H 2.592383 3.258780 4.215177 1.126157 0.000000 11 H 2.489577 3.294213 4.168953 1.124024 1.800389 12 C 3.507040 1.489780 2.206091 1.522048 2.170339 13 H 4.170033 2.154369 2.488822 2.179747 2.902134 14 H 4.214331 2.118140 2.593140 2.170216 2.261349 15 C 2.560382 2.921406 3.666155 2.834617 3.888059 16 H 2.505533 3.629242 4.406202 3.516264 4.439225 17 C 3.666197 2.170535 2.560252 3.189620 4.277700 18 H 4.408506 2.423197 2.502906 4.056444 5.078603 19 O 3.103488 4.836782 5.597972 3.473234 4.298662 20 O 5.594301 3.370587 3.109202 4.334746 5.337298 21 O 4.100566 3.708638 4.105448 3.344753 4.387107 22 C 2.950716 3.766886 4.456837 2.945452 3.967659 23 C 4.453861 2.829628 2.954645 3.483148 4.570001 11 12 13 14 15 11 H 0.000000 12 C 2.179633 0.000000 13 H 2.291417 1.123999 0.000000 14 H 2.902475 1.126153 1.800544 0.000000 15 C 2.890129 3.191392 3.404918 4.278973 0.000000 16 H 3.662202 4.057422 4.425691 5.078668 1.092557 17 C 3.401470 2.833884 2.889293 3.887612 1.410179 18 H 4.422809 3.514671 3.659332 4.437885 2.234365 19 O 2.695335 4.339938 4.178866 5.342451 2.503184 20 O 4.169595 3.471835 2.692099 4.298920 3.538731 21 O 2.755286 3.347507 2.760914 4.390559 2.360255 22 C 2.416817 3.486908 3.329852 4.573633 1.488089 23 C 3.322974 2.945379 2.416847 3.968615 2.329998 16 17 18 19 20 16 H 0.000000 17 C 2.234453 0.000000 18 H 2.693874 1.092610 0.000000 19 O 2.931656 3.538919 4.532971 0.000000 20 O 4.533086 2.503067 2.931560 4.437484 0.000000 21 O 3.342266 2.360136 3.341859 2.234257 2.233586 22 C 2.248262 2.330003 3.345783 1.220634 3.406476 23 C 3.345990 1.487799 2.247722 3.407089 1.220346 21 22 23 21 O 0.000000 22 C 1.409685 0.000000 23 C 1.409833 2.279799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305179 -0.701931 -0.662414 2 1 0 -2.912466 -1.260579 -1.389039 3 6 0 -2.307425 0.694853 -0.665111 4 1 0 -2.916557 1.248786 -1.393799 5 6 0 -1.368058 -1.356150 0.136644 6 1 0 -1.207814 -2.441987 0.035444 7 6 0 -1.372767 1.354946 0.131573 8 1 0 -1.215531 2.440811 0.026122 9 6 0 -0.964701 -0.758469 1.440276 10 1 0 -1.690758 -1.128414 2.217586 11 1 0 0.046990 -1.140380 1.746959 12 6 0 -0.967944 0.763573 1.437650 13 1 0 0.041831 1.151029 1.743602 14 1 0 -1.696345 1.132923 2.213043 15 6 0 0.292643 -0.705409 -1.099670 16 1 0 -0.065590 -1.347702 -1.907637 17 6 0 0.292059 0.704770 -1.100032 18 1 0 -0.065814 1.346171 -1.908937 19 8 0 1.886956 -2.218227 0.098444 20 8 0 1.884943 2.219257 0.097630 21 8 0 2.076919 0.000972 0.274443 22 6 0 1.425651 -1.139380 -0.238060 23 6 0 1.424306 1.140418 -0.238769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200079 0.8809096 0.6754610 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 470.5621429210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002577 0.000286 0.002163 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504192939393E-01 A.U. after 13 cycles NFock= 12 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 0.000058149 -0.000026899 0.000032400 2 1 -0.000008142 0.000002785 0.000006347 3 6 -0.000094284 -0.000092778 -0.000069618 4 1 -0.000005560 -0.000006737 -0.000005157 5 6 -0.000088758 0.000115711 -0.000106135 6 1 0.000024901 0.000002264 -0.000010751 7 6 0.000082176 0.000023338 0.000094139 8 1 -0.000000469 -0.000001660 -0.000000361 9 6 0.000039728 -0.000039318 0.000013849 10 1 -0.000005996 0.000013028 -0.000004301 11 1 -0.000001024 -0.000027328 -0.000009927 12 6 0.000028340 0.000006261 -0.000018932 13 1 0.000011717 0.000011313 0.000014847 14 1 0.000004884 0.000007198 -0.000000317 15 6 -0.000042634 0.000056196 0.000050749 16 1 0.000003682 -0.000004753 -0.000010643 17 6 -0.000225784 0.000015407 -0.000229593 18 1 -0.000025996 -0.000004587 -0.000001596 19 8 0.000015947 0.000202416 -0.000067773 20 8 0.000247120 0.000351813 0.000034943 21 8 -0.000084305 -0.000103021 -0.000045547 22 6 0.000111807 -0.000132369 0.000141989 23 6 -0.000045500 -0.000368281 0.000191387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368281 RMS 0.000098674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426804 RMS 0.000046207 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 43 44 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 --- -0.09000 0.00032 0.00359 0.00730 0.00880 Eigenvalues --- 0.01109 0.01127 0.01302 0.01584 0.01789 Eigenvalues --- 0.02148 0.02383 0.02515 0.02802 0.03040 Eigenvalues --- 0.03366 0.03557 0.03708 0.03999 0.04147 Eigenvalues --- 0.04419 0.04626 0.04892 0.05104 0.05467 Eigenvalues --- 0.06498 0.06718 0.07839 0.08688 0.08965 Eigenvalues --- 0.09739 0.10076 0.10807 0.11125 0.11546 Eigenvalues --- 0.13429 0.13964 0.15612 0.16046 0.22928 Eigenvalues --- 0.27372 0.29197 0.29727 0.33289 0.33563 Eigenvalues --- 0.34656 0.35723 0.36260 0.39463 0.39839 Eigenvalues --- 0.40127 0.40191 0.40327 0.40827 0.41278 Eigenvalues --- 0.42530 0.42937 0.44908 0.48096 0.57304 Eigenvalues --- 0.62389 0.97459 1.004261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.54215 0.50196 0.16662 -0.16268 -0.15231 D9 D74 R19 D72 D35 1 -0.14470 -0.13834 -0.13725 -0.13446 -0.12566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00425 -0.00027 -0.00003 -0.09000 2 R2 -0.04863 0.16662 -0.00003 0.00032 3 R3 0.07025 -0.15231 0.00002 0.00359 4 R4 -0.00425 0.00051 0.00000 0.00730 5 R5 0.04969 -0.16268 0.00001 0.00880 6 R6 -0.00465 -0.00379 0.00001 0.01109 7 R7 0.00348 -0.02882 0.00001 0.01127 8 R8 -0.21613 0.54215 0.00000 0.01302 9 R9 -0.00465 0.00112 0.00000 0.01584 10 R10 0.02360 -0.04955 0.00001 0.01789 11 R11 -0.23094 0.50196 0.00002 0.02148 12 R12 -0.00810 0.00552 0.00001 0.02383 13 R13 -0.00779 0.00111 0.00001 0.02515 14 R14 0.01014 0.01612 -0.00001 0.02802 15 R15 0.00597 0.00130 0.00002 0.03040 16 R16 -0.00810 0.00333 0.00002 0.03366 17 R17 0.12061 0.07459 -0.00001 0.03557 18 R18 -0.00325 -0.01744 0.00001 0.03708 19 R19 0.05050 -0.13725 0.00001 0.03999 20 R20 0.00719 0.02290 0.00000 0.04147 21 R21 -0.00326 -0.01886 0.00001 0.04419 22 R22 0.00500 0.01820 0.00000 0.04626 23 R23 0.00545 -0.00204 -0.00001 0.04892 24 R24 0.00549 -0.00746 -0.00003 0.05104 25 R25 0.00252 -0.01465 0.00000 0.05467 26 R26 0.00840 -0.01144 0.00000 0.06498 27 A1 0.00704 -0.04477 0.00000 0.06718 28 A2 0.00554 0.02769 -0.00002 0.07839 29 A3 -0.01014 0.02113 -0.00006 0.08688 30 A4 0.01556 -0.04062 0.00003 0.08965 31 A5 -0.02891 0.01138 0.00001 0.09739 32 A6 0.01539 0.02924 0.00000 0.10076 33 A7 -0.01433 0.01489 0.00000 0.10807 34 A8 -0.04651 0.02604 0.00010 0.11125 35 A9 0.06239 -0.02799 -0.00006 0.11546 36 A10 -0.00028 0.01071 0.00003 0.13429 37 A11 0.02387 -0.01920 0.00010 0.13964 38 A12 0.06779 -0.08413 -0.00011 0.15612 39 A13 -0.01335 0.01305 0.00004 0.16046 40 A14 -0.02786 0.03486 0.00001 0.22928 41 A15 0.05796 -0.01574 0.00005 0.27372 42 A16 -0.01422 -0.00792 0.00005 0.29197 43 A17 0.00630 0.00107 -0.00006 0.29727 44 A18 0.07618 -0.08671 -0.00002 0.33289 45 A19 -0.01134 -0.01140 0.00012 0.33563 46 A20 0.01907 0.00532 -0.00005 0.34656 47 A21 -0.01622 0.01785 -0.00008 0.35723 48 A22 0.00340 0.00029 0.00005 0.36260 49 A23 0.00602 -0.02474 0.00006 0.39463 50 A24 -0.00005 0.01047 0.00001 0.39839 51 A25 -0.02400 0.02433 0.00004 0.40127 52 A26 -0.01141 0.02522 -0.00004 0.40191 53 A27 0.02706 -0.03772 0.00006 0.40327 54 A28 0.01824 0.00548 0.00008 0.40827 55 A29 -0.00430 -0.02359 0.00001 0.41278 56 A30 -0.00422 0.00319 0.00002 0.42530 57 A31 -0.06304 0.06834 -0.00006 0.42937 58 A32 0.14280 -0.08789 0.00001 0.44908 59 A33 0.00530 -0.02229 0.00014 0.48096 60 A34 -0.00704 -0.02542 0.00004 0.57304 61 A35 -0.05711 0.03683 -0.00003 0.62389 62 A36 -0.00683 0.02052 -0.00041 0.97459 63 A37 -0.01338 0.01428 0.00029 1.00426 64 A38 -0.00521 0.00136 0.000001000.00000 65 A39 0.17052 -0.06967 0.000001000.00000 66 A40 -0.01497 -0.02986 0.000001000.00000 67 A41 0.02150 0.01744 0.000001000.00000 68 A42 0.11183 -0.08773 0.000001000.00000 69 A43 -0.02041 -0.00800 0.000001000.00000 70 A44 -0.04442 0.02927 0.000001000.00000 71 A45 -0.00505 0.01297 0.000001000.00000 72 A46 -0.03578 0.00916 0.000001000.00000 73 A47 -0.00276 -0.01970 0.000001000.00000 74 A48 -0.01911 0.00840 0.000001000.00000 75 A49 0.01404 -0.00453 0.000001000.00000 76 A50 0.00509 -0.00382 0.000001000.00000 77 A51 -0.01680 0.01535 0.000001000.00000 78 A52 0.00854 -0.00257 0.000001000.00000 79 A53 0.00826 -0.01273 0.000001000.00000 80 D1 -0.07806 -0.00181 0.000001000.00000 81 D2 -0.09307 -0.00478 0.000001000.00000 82 D3 -0.06139 0.02788 0.000001000.00000 83 D4 -0.07640 0.02491 0.000001000.00000 84 D5 0.03317 0.02495 0.000001000.00000 85 D6 0.20454 -0.12220 0.000001000.00000 86 D7 0.09676 -0.01220 0.000001000.00000 87 D8 0.01629 0.00245 0.000001000.00000 88 D9 0.18766 -0.14470 0.000001000.00000 89 D10 0.07988 -0.03470 0.000001000.00000 90 D11 0.05898 0.00086 0.000001000.00000 91 D12 -0.09976 0.11124 0.000001000.00000 92 D13 0.01850 0.00712 0.000001000.00000 93 D14 0.04392 0.00492 0.000001000.00000 94 D15 -0.11482 0.11530 0.000001000.00000 95 D16 0.00344 0.01118 0.000001000.00000 96 D17 -0.12414 0.08785 0.000001000.00000 97 D18 -0.11650 0.08463 0.000001000.00000 98 D19 -0.11378 0.11569 0.000001000.00000 99 D20 0.04214 -0.05347 0.000001000.00000 100 D21 0.04978 -0.05669 0.000001000.00000 101 D22 0.05250 -0.02563 0.000001000.00000 102 D23 -0.02183 0.01088 0.000001000.00000 103 D24 -0.01419 0.00766 0.000001000.00000 104 D25 -0.01147 0.03872 0.000001000.00000 105 D26 0.02020 -0.01346 0.000001000.00000 106 D27 0.01626 -0.01373 0.000001000.00000 107 D28 0.00043 -0.01513 0.000001000.00000 108 D29 0.02034 -0.00606 0.000001000.00000 109 D30 0.01640 -0.00634 0.000001000.00000 110 D31 0.00057 -0.00773 0.000001000.00000 111 D32 0.04291 -0.02046 0.000001000.00000 112 D33 0.03897 -0.02074 0.000001000.00000 113 D34 0.02314 -0.02213 0.000001000.00000 114 D35 0.16014 -0.12566 0.000001000.00000 115 D36 0.15764 -0.08101 0.000001000.00000 116 D37 0.16174 -0.08509 0.000001000.00000 117 D38 0.00889 -0.01604 0.000001000.00000 118 D39 0.00639 0.02861 0.000001000.00000 119 D40 0.01049 0.02454 0.000001000.00000 120 D41 0.05305 -0.06390 0.000001000.00000 121 D42 0.05055 -0.01926 0.000001000.00000 122 D43 0.05465 -0.02333 0.000001000.00000 123 D44 0.02164 -0.00099 0.000001000.00000 124 D45 0.03960 0.00344 0.000001000.00000 125 D46 0.03479 -0.00351 0.000001000.00000 126 D47 0.02369 -0.01152 0.000001000.00000 127 D48 0.04165 -0.00709 0.000001000.00000 128 D49 0.03684 -0.01403 0.000001000.00000 129 D50 0.01842 0.01743 0.000001000.00000 130 D51 0.03639 0.02186 0.000001000.00000 131 D52 0.03157 0.01492 0.000001000.00000 132 D53 -0.04416 0.01748 0.000001000.00000 133 D54 -0.02561 -0.03776 0.000001000.00000 134 D55 -0.02838 -0.03109 0.000001000.00000 135 D56 -0.02347 0.03766 0.000001000.00000 136 D57 -0.00493 -0.01758 0.000001000.00000 137 D58 -0.00770 -0.01091 0.000001000.00000 138 D59 -0.03103 0.04565 0.000001000.00000 139 D60 -0.01248 -0.00959 0.000001000.00000 140 D61 -0.01525 -0.00292 0.000001000.00000 141 D62 0.03745 -0.08021 0.000001000.00000 142 D63 0.01155 -0.02691 0.000001000.00000 143 D64 0.01363 -0.05022 0.000001000.00000 144 D65 0.04908 -0.00914 0.000001000.00000 145 D66 0.18257 -0.06259 0.000001000.00000 146 D67 0.06866 -0.01360 0.000001000.00000 147 D68 -0.03774 0.00631 0.000001000.00000 148 D69 -0.23830 0.08348 0.000001000.00000 149 D70 -0.05883 -0.02135 0.000001000.00000 150 D71 0.12845 -0.11069 0.000001000.00000 151 D72 0.12302 -0.13446 0.000001000.00000 152 D73 -0.07211 -0.03351 0.000001000.00000 153 D74 0.10736 -0.13834 0.000001000.00000 154 D75 -0.02644 0.03809 0.000001000.00000 155 D76 -0.03187 0.01432 0.000001000.00000 156 D77 -0.22699 0.11526 0.000001000.00000 157 D78 -0.04752 0.01044 0.000001000.00000 158 D79 -0.01426 -0.01689 0.000001000.00000 159 D80 -0.00343 0.00706 0.000001000.00000 160 D81 -0.17710 0.09772 0.000001000.00000 161 D82 -0.16628 0.12166 0.000001000.00000 162 D83 -0.01531 -0.04689 0.000001000.00000 163 D84 -0.00449 -0.02294 0.000001000.00000 164 D85 0.07083 0.02709 0.000001000.00000 165 D86 0.07171 -0.00110 0.000001000.00000 166 D87 0.10754 0.04403 0.000001000.00000 167 D88 0.10842 0.01584 0.000001000.00000 168 D89 0.08397 0.03350 0.000001000.00000 169 D90 0.08485 0.00531 0.000001000.00000 170 D91 0.25511 -0.07119 0.000001000.00000 171 D92 0.25599 -0.09937 0.000001000.00000 172 D93 0.05769 0.02654 0.000001000.00000 173 D94 0.06620 0.04547 0.000001000.00000 174 D95 -0.08749 -0.01998 0.000001000.00000 175 D96 -0.08675 -0.04226 0.000001000.00000 RFO step: Lambda0=7.498473432D-09 Lambda=-3.42936984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871040 RMS(Int)= 0.00003195 Iteration 2 RMS(Cart)= 0.00003980 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07771 R2 2.63955 -0.00005 0.00000 0.00006 0.00007 2.63962 R3 2.63526 -0.00008 0.00000 -0.00055 -0.00054 2.63472 R4 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R5 2.63480 0.00012 0.00000 0.00027 0.00028 2.63508 R6 2.08296 -0.00001 0.00000 -0.00003 -0.00003 2.08293 R7 2.81523 0.00001 0.00000 0.00005 0.00007 2.81530 R8 4.10113 -0.00003 0.00000 -0.00118 -0.00118 4.09995 R9 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.81528 -0.00001 0.00000 0.00002 0.00003 2.81530 R11 4.10172 -0.00003 0.00000 0.00282 0.00281 4.10453 R12 2.12813 0.00000 0.00000 0.00008 0.00008 2.12821 R13 2.12410 0.00001 0.00000 -0.00009 -0.00009 2.12401 R14 2.87625 0.00001 0.00000 0.00024 0.00025 2.87650 R15 2.12405 0.00001 0.00000 0.00000 0.00002 2.12408 R16 2.12812 0.00000 0.00000 -0.00005 -0.00005 2.12807 R17 5.45997 -0.00001 0.00000 -0.00642 -0.00643 5.45354 R18 2.06463 0.00001 0.00000 0.00019 0.00019 2.06482 R19 2.66485 -0.00005 0.00000 -0.00032 -0.00033 2.66452 R20 2.81208 0.00010 0.00000 0.00090 0.00090 2.81298 R21 2.06473 0.00000 0.00000 -0.00027 -0.00027 2.06447 R22 2.81153 0.00024 0.00000 0.00167 0.00167 2.81320 R23 2.30666 -0.00021 0.00000 -0.00050 -0.00050 2.30617 R24 2.30612 0.00043 0.00000 0.00112 0.00112 2.30724 R25 2.66392 -0.00009 0.00000 -0.00039 -0.00040 2.66352 R26 2.66420 -0.00001 0.00000 -0.00082 -0.00082 2.66338 A1 2.10126 0.00000 0.00000 -0.00006 -0.00006 2.10120 A2 2.10771 0.00000 0.00000 0.00037 0.00038 2.10809 A3 2.06158 0.00001 0.00000 -0.00029 -0.00030 2.06128 A4 2.10131 0.00000 0.00000 -0.00016 -0.00015 2.10116 A5 2.06150 -0.00001 0.00000 0.00015 0.00014 2.06164 A6 2.10780 0.00002 0.00000 -0.00006 -0.00006 2.10774 A7 2.10277 -0.00001 0.00000 -0.00015 -0.00015 2.10262 A8 2.08879 0.00004 0.00000 -0.00055 -0.00055 2.08824 A9 1.61795 0.00002 0.00000 0.00263 0.00263 1.62058 A10 2.02216 -0.00002 0.00000 -0.00008 -0.00008 2.02208 A11 1.70302 0.00000 0.00000 -0.00017 -0.00016 1.70286 A12 1.74266 -0.00003 0.00000 -0.00054 -0.00056 1.74210 A13 2.10291 0.00001 0.00000 0.00002 0.00002 2.10293 A14 2.08882 0.00001 0.00000 0.00150 0.00151 2.09033 A15 1.61895 -0.00002 0.00000 -0.00272 -0.00273 1.61622 A16 2.02213 -0.00001 0.00000 -0.00052 -0.00052 2.02161 A17 1.70257 0.00000 0.00000 0.00031 0.00033 1.70290 A18 1.74175 0.00000 0.00000 -0.00007 -0.00009 1.74167 A19 1.87302 -0.00001 0.00000 -0.00061 -0.00061 1.87241 A20 1.92425 -0.00001 0.00000 0.00011 0.00011 1.92436 A21 1.98134 0.00001 0.00000 -0.00028 -0.00030 1.98104 A22 1.85495 0.00001 0.00000 0.00054 0.00053 1.85549 A23 1.90532 -0.00001 0.00000 -0.00038 -0.00037 1.90495 A24 1.92001 0.00001 0.00000 0.00064 0.00065 1.92066 A25 1.98127 -0.00003 0.00000 0.00002 0.00000 1.98127 A26 1.92401 0.00001 0.00000 0.00021 0.00021 1.92423 A27 1.87306 0.00001 0.00000 0.00048 0.00048 1.87354 A28 1.92019 0.00001 0.00000 -0.00041 -0.00040 1.91979 A29 1.90516 0.00001 0.00000 0.00012 0.00014 1.90529 A30 1.85521 -0.00001 0.00000 -0.00043 -0.00044 1.85478 A31 1.32499 -0.00001 0.00000 0.00391 0.00389 1.32888 A32 1.56490 -0.00002 0.00000 -0.00165 -0.00162 1.56328 A33 1.87515 0.00000 0.00000 0.00103 0.00099 1.87614 A34 1.73690 0.00003 0.00000 0.00409 0.00409 1.74099 A35 2.19883 -0.00001 0.00000 -0.00013 -0.00013 2.19870 A36 2.10179 0.00001 0.00000 -0.00109 -0.00109 2.10069 A37 1.86721 -0.00001 0.00000 -0.00034 -0.00033 1.86688 A38 1.87519 0.00000 0.00000 -0.00115 -0.00118 1.87401 A39 1.56381 0.00000 0.00000 0.00213 0.00216 1.56597 A40 1.73912 0.00000 0.00000 -0.00532 -0.00532 1.73380 A41 1.72565 0.00000 0.00000 -0.01053 -0.01055 1.71510 A42 2.22636 0.00001 0.00000 0.00898 0.00897 2.23533 A43 0.98957 -0.00002 0.00000 -0.00186 -0.00181 0.98776 A44 2.19859 0.00000 0.00000 0.00042 0.00043 2.19902 A45 1.86748 -0.00003 0.00000 -0.00009 -0.00010 1.86738 A46 2.10127 0.00003 0.00000 0.00163 0.00163 2.10290 A47 1.88346 0.00002 0.00000 0.00016 0.00016 1.88362 A48 2.35339 0.00002 0.00000 0.00027 0.00027 2.35365 A49 1.90323 0.00005 0.00000 0.00033 0.00033 1.90356 A50 2.02656 -0.00006 0.00000 -0.00060 -0.00060 2.02597 A51 2.35420 -0.00006 0.00000 -0.00133 -0.00133 2.35287 A52 1.90323 -0.00003 0.00000 -0.00007 -0.00006 1.90317 A53 2.02575 0.00009 0.00000 0.00140 0.00140 2.02715 D1 0.00010 0.00000 0.00000 0.00201 0.00201 0.00211 D2 -2.97307 0.00000 0.00000 0.00249 0.00250 -2.97057 D3 2.97288 0.00000 0.00000 0.00216 0.00216 2.97504 D4 -0.00028 0.00000 0.00000 0.00265 0.00265 0.00236 D5 0.02271 0.00000 0.00000 -0.00145 -0.00145 0.02126 D6 -2.71109 0.00000 0.00000 0.00076 0.00075 -2.71034 D7 1.77543 0.00001 0.00000 -0.00007 -0.00006 1.77537 D8 -2.94942 0.00000 0.00000 -0.00156 -0.00156 -2.95098 D9 0.59996 -0.00001 0.00000 0.00065 0.00065 0.60061 D10 -1.19670 0.00000 0.00000 -0.00019 -0.00017 -1.19687 D11 2.94900 -0.00001 0.00000 -0.00119 -0.00119 2.94781 D12 -0.60003 0.00001 0.00000 0.00153 0.00153 -0.59850 D13 1.19618 0.00000 0.00000 0.00009 0.00007 1.19625 D14 -0.02351 0.00000 0.00000 -0.00069 -0.00069 -0.02420 D15 2.71064 0.00001 0.00000 0.00202 0.00203 2.71267 D16 -1.77634 0.00000 0.00000 0.00059 0.00057 -1.77577 D17 1.53339 -0.00001 0.00000 -0.00949 -0.00949 1.52390 D18 -2.73668 -0.00001 0.00000 -0.00914 -0.00913 -2.74581 D19 -0.57349 0.00000 0.00000 -0.00841 -0.00842 -0.58191 D20 -1.21860 -0.00002 0.00000 -0.00737 -0.00738 -1.22598 D21 0.79451 -0.00002 0.00000 -0.00702 -0.00702 0.78749 D22 2.95769 -0.00001 0.00000 -0.00629 -0.00630 2.95139 D23 -3.02439 0.00001 0.00000 -0.00686 -0.00687 -3.03126 D24 -1.01128 0.00000 0.00000 -0.00650 -0.00651 -1.01779 D25 1.15191 0.00001 0.00000 -0.00578 -0.00580 1.14611 D26 -1.19348 0.00001 0.00000 -0.01153 -0.01154 -1.20502 D27 1.03845 0.00000 0.00000 -0.01207 -0.01208 1.02637 D28 2.98084 0.00000 0.00000 -0.01049 -0.01049 2.97035 D29 0.92246 0.00000 0.00000 -0.01122 -0.01122 0.91124 D30 -3.12878 -0.00001 0.00000 -0.01176 -0.01177 -3.14055 D31 -1.18640 -0.00001 0.00000 -0.01018 -0.01018 -1.19657 D32 2.98221 -0.00002 0.00000 -0.01149 -0.01149 2.97073 D33 -1.06903 -0.00004 0.00000 -0.01203 -0.01203 -1.08106 D34 0.87335 -0.00003 0.00000 -0.01044 -0.01044 0.86291 D35 0.57481 -0.00002 0.00000 -0.00927 -0.00927 0.56554 D36 2.73801 -0.00002 0.00000 -0.00963 -0.00964 2.72837 D37 -1.53185 -0.00002 0.00000 -0.00977 -0.00977 -1.54163 D38 -2.95600 0.00000 0.00000 -0.00658 -0.00657 -2.96258 D39 -0.79281 0.00000 0.00000 -0.00694 -0.00694 -0.79975 D40 1.22051 0.00000 0.00000 -0.00708 -0.00708 1.21344 D41 -1.15122 0.00000 0.00000 -0.00641 -0.00639 -1.15762 D42 1.01197 0.00000 0.00000 -0.00677 -0.00676 1.00521 D43 3.02530 0.00000 0.00000 -0.00691 -0.00690 3.01840 D44 -1.03385 -0.00001 0.00000 -0.01231 -0.01230 -1.04616 D45 1.19741 0.00000 0.00000 -0.01129 -0.01128 1.18613 D46 -2.97744 0.00003 0.00000 -0.00971 -0.00970 -2.98714 D47 3.13312 -0.00001 0.00000 -0.01187 -0.01187 3.12125 D48 -0.91880 0.00000 0.00000 -0.01085 -0.01085 -0.92965 D49 1.18953 0.00002 0.00000 -0.00927 -0.00927 1.18026 D50 1.07375 0.00000 0.00000 -0.01140 -0.01139 1.06235 D51 -2.97817 0.00000 0.00000 -0.01038 -0.01037 -2.98854 D52 -0.86984 0.00003 0.00000 -0.00880 -0.00879 -0.87863 D53 -0.00083 0.00000 0.00000 0.01175 0.01176 0.01092 D54 -2.16610 -0.00001 0.00000 0.01178 0.01178 -2.15432 D55 2.08765 -0.00001 0.00000 0.01246 0.01246 2.10011 D56 -2.08942 0.00000 0.00000 0.01298 0.01298 -2.07644 D57 2.02849 0.00000 0.00000 0.01300 0.01301 2.04150 D58 -0.00094 0.00000 0.00000 0.01369 0.01368 0.01274 D59 2.16466 -0.00001 0.00000 0.01219 0.01218 2.17684 D60 -0.00062 -0.00001 0.00000 0.01221 0.01221 0.01160 D61 -2.03005 -0.00001 0.00000 0.01289 0.01289 -2.01716 D62 -0.70380 0.00000 0.00000 0.00283 0.00283 -0.70097 D63 1.49431 -0.00002 0.00000 0.00272 0.00269 1.49700 D64 -2.72834 -0.00001 0.00000 0.00240 0.00240 -2.72594 D65 -1.24499 -0.00001 0.00000 -0.01122 -0.01118 -1.25617 D66 1.38097 0.00000 0.00000 -0.01463 -0.01466 1.36631 D67 -3.06999 0.00002 0.00000 -0.01784 -0.01786 -3.08785 D68 -0.00273 0.00004 0.00000 0.01431 0.01431 0.01158 D69 -1.79427 0.00003 0.00000 0.01221 0.01220 -1.78206 D70 1.85152 0.00002 0.00000 0.00781 0.00780 1.85932 D71 1.79034 0.00001 0.00000 0.01290 0.01290 1.80324 D72 2.63636 0.00002 0.00000 0.01112 0.01109 2.64745 D73 -0.00120 0.00000 0.00000 0.01080 0.01080 0.00959 D74 -2.63861 0.00000 0.00000 0.00640 0.00640 -2.63221 D75 -1.85434 0.00001 0.00000 0.00943 0.00944 -1.84491 D76 -1.00832 0.00001 0.00000 0.00765 0.00763 -1.00069 D77 2.63730 0.00000 0.00000 0.00733 0.00733 2.64464 D78 -0.00010 -0.00001 0.00000 0.00294 0.00293 0.00283 D79 1.20606 -0.00001 0.00000 -0.00399 -0.00396 1.20210 D80 -1.93839 0.00000 0.00000 -0.00484 -0.00480 -1.94319 D81 -0.45638 0.00000 0.00000 -0.00428 -0.00428 -0.46066 D82 2.68235 0.00000 0.00000 -0.00512 -0.00512 2.67723 D83 -3.12849 0.00000 0.00000 -0.00135 -0.00137 -3.12985 D84 0.01025 0.00000 0.00000 -0.00220 -0.00220 0.00804 D85 -1.20487 -0.00001 0.00000 -0.00627 -0.00628 -1.21115 D86 1.93957 0.00000 0.00000 -0.00615 -0.00617 1.93340 D87 -1.59158 0.00001 0.00000 -0.01641 -0.01642 -1.60800 D88 1.55286 0.00002 0.00000 -0.01630 -0.01632 1.53655 D89 3.12866 0.00000 0.00000 -0.00287 -0.00286 3.12580 D90 -0.01008 0.00001 0.00000 -0.00276 -0.00275 -0.01283 D91 0.45751 0.00000 0.00000 -0.00659 -0.00659 0.45092 D92 -2.68123 0.00001 0.00000 -0.00648 -0.00648 -2.68772 D93 -0.01655 0.00000 0.00000 0.00045 0.00047 -0.01608 D94 3.12279 0.00000 0.00000 -0.00021 -0.00019 3.12259 D95 0.01649 0.00000 0.00000 0.00138 0.00136 0.01785 D96 -3.12286 0.00000 0.00000 0.00147 0.00145 -3.12140 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.038000 0.001800 NO RMS Displacement 0.008710 0.001200 NO Predicted change in Energy=-1.721349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258469 -0.757038 0.224999 2 1 0 -1.994583 -1.187978 -0.468745 3 6 0 -0.781622 0.541645 0.032214 4 1 0 -1.139499 1.145648 -0.813955 5 6 0 -0.631041 -1.551497 1.183676 6 1 0 -0.850265 -2.629890 1.246386 7 6 0 0.296191 0.967944 0.807460 8 1 0 0.820149 1.907712 0.568167 9 6 0 -0.094391 -0.924369 2.423917 10 1 0 -0.933707 -0.895317 3.174268 11 1 0 0.707386 -1.572189 2.872034 12 6 0 0.433826 0.487228 2.210832 13 1 0 1.506702 0.549929 2.540089 14 1 0 -0.139922 1.199723 2.867586 15 6 0 1.196149 -1.698428 0.023095 16 1 0 0.670577 -2.313753 -0.711102 17 6 0 1.673246 -0.387868 -0.184091 18 1 0 1.574838 0.193315 -1.103890 19 8 0 2.144384 -3.427475 1.565467 20 8 0 3.650485 0.694417 0.905835 21 8 0 3.070792 -1.399974 1.426589 22 6 0 2.087121 -2.330170 1.034480 23 6 0 2.860711 -0.212849 0.696519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099479 0.000000 3 C 1.396827 2.171135 0.000000 4 H 2.171126 2.509212 1.099499 0.000000 5 C 1.394235 2.172990 2.393696 3.394649 0.000000 6 H 2.171967 2.515999 3.396699 4.310841 1.102236 7 C 2.394116 3.394753 1.394424 2.172964 2.710882 8 H 3.396956 4.310591 2.172339 2.516193 3.801438 9 C 2.493656 3.470982 2.888205 3.982592 1.489793 10 H 2.970317 3.805609 3.458395 4.484843 2.117696 11 H 3.396447 4.313822 3.840575 4.938030 2.154616 12 C 2.890604 3.985426 2.495326 3.472493 2.519006 13 H 3.835880 4.932788 3.394986 4.313569 3.290257 14 H 3.473230 4.502443 2.980634 3.815210 3.262815 15 C 2.636689 3.268521 2.988241 3.774211 2.169599 16 H 2.649692 2.903306 3.288571 3.905689 2.421865 17 C 2.983051 3.764860 2.633849 3.264956 2.921396 18 H 3.270588 3.879709 2.639123 2.891129 3.625359 19 O 4.528521 5.126832 5.163941 6.112200 3.371653 20 O 5.164115 6.107345 4.519970 5.109328 4.842808 21 O 4.538688 5.412509 4.533791 5.406180 3.712888 22 C 3.784571 4.497176 4.181094 5.090098 2.831431 23 C 4.181640 5.087494 3.778512 4.486505 3.771158 6 7 8 9 10 6 H 0.000000 7 C 3.801504 0.000000 8 H 4.882633 1.102251 0.000000 9 C 2.206067 2.519194 3.507261 0.000000 10 H 2.594694 3.253640 4.210077 1.126198 0.000000 11 H 2.487517 3.299064 4.174953 1.123978 1.800746 12 C 3.506490 1.489793 2.205758 1.522178 2.170205 13 H 4.164158 2.154548 2.490665 2.179575 2.906289 14 H 4.218864 2.118498 2.590427 2.170410 2.261270 15 C 2.559663 2.921419 3.666432 2.833480 3.887308 16 H 2.498933 3.635345 4.413578 3.513391 4.436417 17 C 3.666202 2.172022 2.561905 3.195947 4.281621 18 H 4.401752 2.426571 2.510874 4.059676 5.077456 19 O 3.115426 4.828053 5.586808 3.466207 4.298221 20 O 5.605689 3.366865 3.097887 4.353061 5.356105 21 O 4.113376 3.699833 4.091830 3.352499 4.398303 22 C 2.960233 3.759857 4.447731 2.943775 3.970252 23 C 4.462711 2.825480 2.945700 3.496111 4.582860 11 12 13 14 15 11 H 0.000000 12 C 2.180188 0.000000 13 H 2.291828 1.124012 0.000000 14 H 2.898525 1.126127 1.800238 0.000000 15 C 2.893316 3.185030 3.389219 4.274984 0.000000 16 H 3.659254 4.054534 4.412485 5.080200 1.092656 17 C 3.416928 2.835067 2.885889 3.888541 1.410005 18 H 4.435927 3.517908 3.662021 4.441383 2.234321 19 O 2.685920 4.320579 4.144425 5.322079 2.503530 20 O 4.203007 3.477475 2.699531 4.297788 3.539590 21 O 2.775726 3.336189 2.736490 4.375337 2.360754 22 C 2.419671 3.472019 3.301320 4.558524 1.488566 23 C 3.349250 2.944999 2.411207 3.963923 2.330496 16 17 18 19 20 16 H 0.000000 17 C 2.234304 0.000000 18 H 2.693949 1.092469 0.000000 19 O 2.931766 3.538662 4.534310 0.000000 20 O 4.532485 2.503748 2.932304 4.437729 0.000000 21 O 3.341519 2.360463 3.343617 2.233445 2.234659 22 C 2.248093 2.329966 3.347094 1.220371 3.407166 23 C 3.345427 1.488683 2.249424 3.406173 1.220937 21 22 23 21 O 0.000000 22 C 1.409476 0.000000 23 C 1.409398 2.279409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312053 -0.677366 -0.671014 2 1 0 -2.923922 -1.220430 -1.405555 3 6 0 -2.301222 0.719327 -0.654944 4 1 0 -2.906028 1.288537 -1.375436 5 6 0 -1.381955 -1.350503 0.119995 6 1 0 -1.232688 -2.436564 0.005472 7 6 0 -1.359104 1.360128 0.148925 8 1 0 -1.191178 2.445621 0.056931 9 6 0 -0.975609 -0.773601 1.432073 10 1 0 -1.712316 -1.139846 2.201130 11 1 0 0.027974 -1.175402 1.739813 12 6 0 -0.954800 0.748373 1.445759 13 1 0 0.063197 1.116138 1.748801 14 1 0 -1.671371 1.120862 2.230577 15 6 0 0.288965 -0.701996 -1.102553 16 1 0 -0.068075 -1.340127 -1.914469 17 6 0 0.294956 0.707990 -1.098664 18 1 0 -0.064241 1.353795 -1.903277 19 8 0 1.874239 -2.224942 0.095449 20 8 0 1.897647 2.212724 0.099631 21 8 0 2.076219 -0.007891 0.274799 22 6 0 1.418874 -1.143507 -0.239881 23 6 0 1.430916 1.135868 -0.236866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199561 0.8809628 0.6755142 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 470.5631579844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003543 -0.000138 0.003035 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) = -0.504142560095E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 0.000019084 0.000033930 -0.000083701 2 1 -0.000018423 0.000005541 0.000019603 3 6 0.000189438 0.000108192 0.000131718 4 1 0.000019783 0.000004156 0.000001413 5 6 -0.000119526 -0.000081062 0.000190616 6 1 0.000041558 -0.000018943 -0.000009576 7 6 -0.000190403 -0.000026105 -0.000102344 8 1 -0.000005188 -0.000000682 -0.000034789 9 6 -0.000000319 0.000061069 -0.000036999 10 1 0.000031736 -0.000024272 0.000030315 11 1 0.000014610 0.000027872 -0.000025997 12 6 -0.000065033 -0.000106557 -0.000053332 13 1 0.000012878 0.000063802 0.000025393 14 1 -0.000031991 -0.000005747 -0.000027991 15 6 0.000228256 -0.000025050 -0.000015683 16 1 -0.000071430 0.000048966 0.000051179 17 6 0.000344196 -0.000074479 0.000387766 18 1 0.000079348 0.000026546 0.000021388 19 8 -0.000029811 -0.000329058 0.000140040 20 8 -0.000563352 -0.000723668 -0.000086990 21 8 0.000183084 0.000170670 0.000031145 22 6 -0.000192535 0.000177443 -0.000299557 23 6 0.000124039 0.000687436 -0.000253615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723668 RMS 0.000183113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917072 RMS 0.000090114 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 50 51 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 --- -0.08965 0.00141 0.00342 0.00738 0.00881 Eigenvalues --- 0.01073 0.01120 0.01310 0.01581 0.01782 Eigenvalues --- 0.02180 0.02363 0.02509 0.02776 0.03043 Eigenvalues --- 0.03365 0.03560 0.03705 0.03979 0.04145 Eigenvalues --- 0.04416 0.04621 0.04894 0.05105 0.05439 Eigenvalues --- 0.06490 0.06713 0.07845 0.08682 0.08964 Eigenvalues --- 0.09768 0.10087 0.10805 0.11120 0.11552 Eigenvalues --- 0.13442 0.13934 0.15641 0.16065 0.22923 Eigenvalues --- 0.27408 0.29226 0.29819 0.33325 0.33626 Eigenvalues --- 0.34740 0.35752 0.36291 0.39507 0.39842 Eigenvalues --- 0.40129 0.40197 0.40339 0.40844 0.41278 Eigenvalues --- 0.42541 0.42951 0.44913 0.48204 0.57392 Eigenvalues --- 0.62438 0.97644 1.005581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.53887 0.50556 0.16686 -0.16206 -0.15263 D9 D74 R19 D72 D35 1 -0.14398 -0.13762 -0.13694 -0.13250 -0.13031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00415 -0.00032 0.00010 -0.08965 2 R2 -0.04878 0.16686 0.00011 0.00141 3 R3 0.06999 -0.15263 -0.00001 0.00342 4 R4 -0.00415 0.00050 0.00001 0.00738 5 R5 0.04934 -0.16206 0.00004 0.00881 6 R6 -0.00453 -0.00369 0.00000 0.01073 7 R7 0.00315 -0.02847 -0.00003 0.01120 8 R8 -0.21472 0.53887 0.00004 0.01310 9 R9 -0.00454 0.00105 -0.00004 0.01581 10 R10 0.02325 -0.04994 -0.00001 0.01782 11 R11 -0.22966 0.50556 0.00004 0.02180 12 R12 -0.00791 0.00554 0.00000 0.02363 13 R13 -0.00759 0.00111 -0.00001 0.02509 14 R14 0.01008 0.01658 0.00001 0.02776 15 R15 0.00586 0.00135 0.00000 0.03043 16 R16 -0.00790 0.00322 0.00000 0.03365 17 R17 0.12465 0.07009 0.00000 0.03560 18 R18 -0.00319 -0.01717 0.00001 0.03705 19 R19 0.05060 -0.13694 -0.00002 0.03979 20 R20 0.00702 0.02367 -0.00002 0.04145 21 R21 -0.00316 -0.01906 0.00001 0.04416 22 R22 0.00475 0.02067 -0.00001 0.04621 23 R23 0.00535 -0.00252 -0.00001 0.04894 24 R24 0.00527 -0.00602 0.00002 0.05105 25 R25 0.00230 -0.01517 0.00000 0.05439 26 R26 0.00815 -0.01270 0.00001 0.06490 27 A1 0.00696 -0.04443 -0.00001 0.06713 28 A2 0.00543 0.02840 0.00003 0.07845 29 A3 -0.01000 0.02009 0.00004 0.08682 30 A4 0.01550 -0.04101 -0.00004 0.08964 31 A5 -0.02880 0.01215 -0.00001 0.09768 32 A6 0.01533 0.02885 -0.00001 0.10087 33 A7 -0.01446 0.01528 -0.00001 0.10805 34 A8 -0.04646 0.02583 -0.00015 0.11120 35 A9 0.06222 -0.02990 0.00006 0.11552 36 A10 -0.00031 0.01003 0.00005 0.13442 37 A11 0.02355 -0.01847 -0.00014 0.13934 38 A12 0.06772 -0.08089 0.00018 0.15641 39 A13 -0.01312 0.01258 -0.00006 0.16065 40 A14 -0.02774 0.03562 0.00001 0.22923 41 A15 0.05784 -0.01683 -0.00010 0.27408 42 A16 -0.01410 -0.00815 -0.00006 0.29226 43 A17 0.00559 0.00187 0.00010 0.29819 44 A18 0.07674 -0.08722 -0.00001 0.33325 45 A19 -0.01119 -0.01242 -0.00019 0.33626 46 A20 0.01898 0.00474 0.00012 0.34740 47 A21 -0.01619 0.01871 0.00016 0.35752 48 A22 0.00324 0.00141 -0.00013 0.36291 49 A23 0.00596 -0.02518 -0.00009 0.39507 50 A24 0.00005 0.01051 -0.00002 0.39842 51 A25 -0.02366 0.02311 -0.00006 0.40129 52 A26 -0.01153 0.02574 0.00008 0.40197 53 A27 0.02680 -0.03683 -0.00007 0.40339 54 A28 0.01834 0.00508 -0.00015 0.40844 55 A29 -0.00436 -0.02276 -0.00002 0.41278 56 A30 -0.00425 0.00268 -0.00002 0.42541 57 A31 -0.06385 0.07120 0.00011 0.42951 58 A32 0.14301 -0.08576 0.00000 0.44913 59 A33 0.00532 -0.02060 -0.00021 0.48204 60 A34 -0.00779 -0.02872 -0.00012 0.57392 61 A35 -0.05699 0.03595 -0.00005 0.62438 62 A36 -0.00715 0.02137 0.00076 0.97644 63 A37 -0.01345 0.01430 -0.00070 1.00558 64 A38 -0.00506 -0.00051 0.000001000.00000 65 A39 0.17024 -0.07001 0.000001000.00000 66 A40 -0.01518 -0.02957 0.000001000.00000 67 A41 0.02266 0.01651 0.000001000.00000 68 A42 0.11117 -0.08855 0.000001000.00000 69 A43 -0.02089 -0.00890 0.000001000.00000 70 A44 -0.04421 0.03040 0.000001000.00000 71 A45 -0.00495 0.01208 0.000001000.00000 72 A46 -0.03530 0.00955 0.000001000.00000 73 A47 -0.00263 -0.01942 0.000001000.00000 74 A48 -0.01883 0.00826 0.000001000.00000 75 A49 0.01404 -0.00427 0.000001000.00000 76 A50 0.00481 -0.00393 0.000001000.00000 77 A51 -0.01639 0.01454 0.000001000.00000 78 A52 0.00855 -0.00227 0.000001000.00000 79 A53 0.00784 -0.01222 0.000001000.00000 80 D1 -0.07800 -0.00149 0.000001000.00000 81 D2 -0.09280 -0.00443 0.000001000.00000 82 D3 -0.06166 0.02837 0.000001000.00000 83 D4 -0.07647 0.02543 0.000001000.00000 84 D5 0.03299 0.02334 0.000001000.00000 85 D6 0.20356 -0.12135 0.000001000.00000 86 D7 0.09607 -0.01401 0.000001000.00000 87 D8 0.01644 0.00071 0.000001000.00000 88 D9 0.18701 -0.14398 0.000001000.00000 89 D10 0.07953 -0.03665 0.000001000.00000 90 D11 0.05842 0.00101 0.000001000.00000 91 D12 -0.10027 0.11250 0.000001000.00000 92 D13 0.01879 0.00710 0.000001000.00000 93 D14 0.04356 0.00512 0.000001000.00000 94 D15 -0.11513 0.11661 0.000001000.00000 95 D16 0.00393 0.01121 0.000001000.00000 96 D17 -0.12252 0.08302 0.000001000.00000 97 D18 -0.11505 0.08026 0.000001000.00000 98 D19 -0.11225 0.11158 0.000001000.00000 99 D20 0.04304 -0.05619 0.000001000.00000 100 D21 0.05051 -0.05896 0.000001000.00000 101 D22 0.05331 -0.02764 0.000001000.00000 102 D23 -0.02049 0.00574 0.000001000.00000 103 D24 -0.01301 0.00297 0.000001000.00000 104 D25 -0.01022 0.03429 0.000001000.00000 105 D26 0.02093 -0.01142 0.000001000.00000 106 D27 0.01720 -0.01137 0.000001000.00000 107 D28 0.00098 -0.01374 0.000001000.00000 108 D29 0.02103 -0.00398 0.000001000.00000 109 D30 0.01730 -0.00393 0.000001000.00000 110 D31 0.00108 -0.00629 0.000001000.00000 111 D32 0.04341 -0.01804 0.000001000.00000 112 D33 0.03968 -0.01800 0.000001000.00000 113 D34 0.02346 -0.02036 0.000001000.00000 114 D35 0.16155 -0.13031 0.000001000.00000 115 D36 0.15933 -0.08671 0.000001000.00000 116 D37 0.16320 -0.09063 0.000001000.00000 117 D38 0.01041 -0.01976 0.000001000.00000 118 D39 0.00819 0.02384 0.000001000.00000 119 D40 0.01206 0.01992 0.000001000.00000 120 D41 0.05405 -0.06700 0.000001000.00000 121 D42 0.05184 -0.02339 0.000001000.00000 122 D43 0.05570 -0.02731 0.000001000.00000 123 D44 0.02250 -0.00023 0.000001000.00000 124 D45 0.04066 0.00482 0.000001000.00000 125 D46 0.03546 -0.00142 0.000001000.00000 126 D47 0.02452 -0.01020 0.000001000.00000 127 D48 0.04268 -0.00515 0.000001000.00000 128 D49 0.03748 -0.01139 0.000001000.00000 129 D50 0.01917 0.01892 0.000001000.00000 130 D51 0.03732 0.02397 0.000001000.00000 131 D52 0.03213 0.01773 0.000001000.00000 132 D53 -0.04606 0.02308 0.000001000.00000 133 D54 -0.02769 -0.03161 0.000001000.00000 134 D55 -0.03044 -0.02458 0.000001000.00000 135 D56 -0.02556 0.04429 0.000001000.00000 136 D57 -0.00720 -0.01040 0.000001000.00000 137 D58 -0.00995 -0.00338 0.000001000.00000 138 D59 -0.03295 0.05119 0.000001000.00000 139 D60 -0.01458 -0.00350 0.000001000.00000 140 D61 -0.01734 0.00352 0.000001000.00000 141 D62 0.03662 -0.07845 0.000001000.00000 142 D63 0.01115 -0.02667 0.000001000.00000 143 D64 0.01318 -0.04948 0.000001000.00000 144 D65 0.05009 -0.00981 0.000001000.00000 145 D66 0.18406 -0.06325 0.000001000.00000 146 D67 0.07007 -0.01388 0.000001000.00000 147 D68 -0.03843 0.00403 0.000001000.00000 148 D69 -0.23889 0.08266 0.000001000.00000 149 D70 -0.05959 -0.02443 0.000001000.00000 150 D71 0.12811 -0.10916 0.000001000.00000 151 D72 0.12257 -0.13250 0.000001000.00000 152 D73 -0.07236 -0.03054 0.000001000.00000 153 D74 0.10695 -0.13762 0.000001000.00000 154 D75 -0.02622 0.03884 0.000001000.00000 155 D76 -0.03175 0.01551 0.000001000.00000 156 D77 -0.22668 0.11747 0.000001000.00000 157 D78 -0.04738 0.01038 0.000001000.00000 158 D79 -0.01343 -0.01693 0.000001000.00000 159 D80 -0.00267 0.00643 0.000001000.00000 160 D81 -0.17599 0.09685 0.000001000.00000 161 D82 -0.16522 0.12021 0.000001000.00000 162 D83 -0.01486 -0.04639 0.000001000.00000 163 D84 -0.00409 -0.02304 0.000001000.00000 164 D85 0.07039 0.02557 0.000001000.00000 165 D86 0.07128 -0.00315 0.000001000.00000 166 D87 0.10804 0.04373 0.000001000.00000 167 D88 0.10893 0.01501 0.000001000.00000 168 D89 0.08333 0.03416 0.000001000.00000 169 D90 0.08422 0.00544 0.000001000.00000 170 D91 0.25449 -0.07295 0.000001000.00000 171 D92 0.25538 -0.10166 0.000001000.00000 172 D93 0.05695 0.02667 0.000001000.00000 173 D94 0.06539 0.04513 0.000001000.00000 174 D95 -0.08660 -0.02022 0.000001000.00000 175 D96 -0.08585 -0.04296 0.000001000.00000 RFO step: Lambda0=1.203723921D-07 Lambda=-1.12714250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00745592 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 0.00000 0.00000 0.00001 0.00001 2.07773 R2 2.63962 0.00003 0.00000 -0.00016 -0.00015 2.63947 R3 2.63472 0.00007 0.00000 0.00031 0.00031 2.63503 R4 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R5 2.63508 -0.00024 0.00000 -0.00008 -0.00008 2.63500 R6 2.08293 0.00001 0.00000 0.00003 0.00003 2.08295 R7 2.81530 -0.00003 0.00000 -0.00004 -0.00003 2.81527 R8 4.09995 0.00006 0.00000 0.00122 0.00122 4.10117 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R10 2.81530 -0.00002 0.00000 -0.00003 -0.00003 2.81527 R11 4.10453 0.00005 0.00000 -0.00283 -0.00284 4.10169 R12 2.12821 0.00000 0.00000 -0.00007 -0.00007 2.12814 R13 2.12401 -0.00002 0.00000 0.00007 0.00007 2.12408 R14 2.87650 -0.00004 0.00000 -0.00021 -0.00020 2.87629 R15 2.12408 0.00004 0.00000 0.00001 0.00003 2.12411 R16 2.12807 0.00000 0.00000 0.00006 0.00006 2.12814 R17 5.45354 -0.00001 0.00000 0.00685 0.00684 5.46038 R18 2.06482 -0.00003 0.00000 -0.00013 -0.00013 2.06469 R19 2.66452 0.00000 0.00000 0.00022 0.00022 2.66474 R20 2.81298 -0.00017 0.00000 -0.00068 -0.00068 2.81230 R21 2.06447 -0.00001 0.00000 0.00020 0.00020 2.06466 R22 2.81320 -0.00046 0.00000 -0.00088 -0.00088 2.81232 R23 2.30617 0.00036 0.00000 0.00028 0.00028 2.30645 R24 2.30724 -0.00092 0.00000 -0.00072 -0.00072 2.30652 R25 2.66352 0.00015 0.00000 0.00030 0.00029 2.66382 R26 2.66338 -0.00001 0.00000 0.00044 0.00044 2.66382 A1 2.10120 0.00001 0.00000 0.00010 0.00010 2.10130 A2 2.10809 0.00000 0.00000 -0.00029 -0.00029 2.10780 A3 2.06128 -0.00001 0.00000 0.00023 0.00022 2.06151 A4 2.10116 0.00000 0.00000 0.00014 0.00014 2.10130 A5 2.06164 0.00003 0.00000 -0.00012 -0.00013 2.06152 A6 2.10774 -0.00003 0.00000 0.00006 0.00006 2.10780 A7 2.10262 0.00002 0.00000 0.00019 0.00019 2.10281 A8 2.08824 -0.00004 0.00000 0.00081 0.00081 2.08905 A9 1.62058 -0.00003 0.00000 -0.00208 -0.00208 1.61850 A10 2.02208 0.00003 0.00000 -0.00003 -0.00003 2.02205 A11 1.70286 -0.00002 0.00000 -0.00019 -0.00018 1.70268 A12 1.74210 0.00002 0.00000 -0.00013 -0.00014 1.74196 A13 2.10293 -0.00002 0.00000 -0.00011 -0.00011 2.10283 A14 2.09033 0.00000 0.00000 -0.00128 -0.00128 2.08905 A15 1.61622 0.00002 0.00000 0.00224 0.00224 1.61846 A16 2.02161 0.00002 0.00000 0.00049 0.00049 2.02209 A17 1.70290 -0.00001 0.00000 -0.00029 -0.00028 1.70262 A18 1.74167 -0.00001 0.00000 0.00027 0.00026 1.74193 A19 1.87241 0.00001 0.00000 0.00057 0.00058 1.87299 A20 1.92436 0.00002 0.00000 -0.00023 -0.00022 1.92414 A21 1.98104 -0.00002 0.00000 0.00023 0.00021 1.98125 A22 1.85549 -0.00001 0.00000 -0.00041 -0.00042 1.85507 A23 1.90495 0.00001 0.00000 0.00018 0.00019 1.90513 A24 1.92066 -0.00001 0.00000 -0.00035 -0.00035 1.92031 A25 1.98127 0.00004 0.00000 0.00000 -0.00002 1.98124 A26 1.92423 -0.00001 0.00000 -0.00011 -0.00011 1.92412 A27 1.87354 -0.00002 0.00000 -0.00053 -0.00052 1.87302 A28 1.91979 -0.00001 0.00000 0.00052 0.00053 1.92032 A29 1.90529 -0.00001 0.00000 -0.00016 -0.00015 1.90514 A30 1.85478 0.00001 0.00000 0.00026 0.00025 1.85503 A31 1.32888 0.00000 0.00000 -0.00390 -0.00391 1.32498 A32 1.56328 0.00000 0.00000 0.00099 0.00101 1.56430 A33 1.87614 0.00000 0.00000 -0.00085 -0.00088 1.87526 A34 1.74099 -0.00002 0.00000 -0.00285 -0.00285 1.73814 A35 2.19870 0.00000 0.00000 0.00002 0.00002 2.19872 A36 2.10069 -0.00002 0.00000 0.00086 0.00085 2.10154 A37 1.86688 0.00003 0.00000 0.00037 0.00038 1.86725 A38 1.87401 -0.00001 0.00000 0.00107 0.00105 1.87506 A39 1.56597 -0.00002 0.00000 -0.00174 -0.00173 1.56424 A40 1.73380 0.00002 0.00000 0.00441 0.00441 1.73821 A41 1.71510 0.00001 0.00000 0.00890 0.00889 1.72399 A42 2.23533 -0.00003 0.00000 -0.00766 -0.00766 2.22767 A43 0.98776 0.00003 0.00000 0.00152 0.00156 0.98932 A44 2.19902 0.00001 0.00000 -0.00021 -0.00020 2.19881 A45 1.86738 0.00004 0.00000 -0.00011 -0.00012 1.86726 A46 2.10290 -0.00005 0.00000 -0.00136 -0.00136 2.10154 A47 1.88362 -0.00006 0.00000 -0.00009 -0.00009 1.88353 A48 2.35365 -0.00001 0.00000 -0.00007 -0.00007 2.35358 A49 1.90356 -0.00009 0.00000 -0.00026 -0.00026 1.90330 A50 2.02597 0.00010 0.00000 0.00033 0.00033 2.02630 A51 2.35287 0.00006 0.00000 0.00068 0.00067 2.35354 A52 1.90317 0.00007 0.00000 0.00011 0.00011 1.90328 A53 2.02715 -0.00013 0.00000 -0.00079 -0.00079 2.02636 D1 0.00211 -0.00001 0.00000 -0.00214 -0.00214 -0.00003 D2 -2.97057 -0.00001 0.00000 -0.00265 -0.00265 -2.97322 D3 2.97504 0.00000 0.00000 -0.00192 -0.00193 2.97311 D4 0.00236 -0.00001 0.00000 -0.00243 -0.00243 -0.00007 D5 0.02126 0.00003 0.00000 0.00212 0.00212 0.02338 D6 -2.71034 0.00000 0.00000 -0.00058 -0.00058 -2.71092 D7 1.77537 0.00000 0.00000 0.00066 0.00067 1.77604 D8 -2.95098 0.00003 0.00000 0.00186 0.00186 -2.94912 D9 0.60061 0.00000 0.00000 -0.00084 -0.00084 0.59977 D10 -1.19687 0.00000 0.00000 0.00040 0.00041 -1.19646 D11 2.94781 0.00001 0.00000 0.00121 0.00121 2.94902 D12 -0.59850 0.00001 0.00000 -0.00122 -0.00122 -0.59972 D13 1.19625 0.00001 0.00000 0.00021 0.00019 1.19644 D14 -0.02420 0.00000 0.00000 0.00069 0.00069 -0.02351 D15 2.71267 0.00000 0.00000 -0.00174 -0.00173 2.71094 D16 -1.77577 0.00000 0.00000 -0.00031 -0.00032 -1.77608 D17 1.52390 0.00004 0.00000 0.00883 0.00883 1.53273 D18 -2.74581 0.00004 0.00000 0.00854 0.00854 -2.73727 D19 -0.58191 0.00004 0.00000 0.00806 0.00806 -0.57385 D20 -1.22598 0.00000 0.00000 0.00621 0.00621 -1.21977 D21 0.78749 0.00001 0.00000 0.00592 0.00592 0.79341 D22 2.95139 0.00000 0.00000 0.00545 0.00545 2.95684 D23 -3.03126 0.00000 0.00000 0.00651 0.00650 -3.02476 D24 -1.01779 0.00001 0.00000 0.00622 0.00622 -1.01158 D25 1.14611 0.00000 0.00000 0.00575 0.00574 1.15185 D26 -1.20502 -0.00001 0.00000 0.00966 0.00965 -1.19537 D27 1.02637 -0.00001 0.00000 0.00987 0.00987 1.03624 D28 2.97035 0.00002 0.00000 0.00886 0.00886 2.97921 D29 0.91124 0.00001 0.00000 0.00944 0.00944 0.92068 D30 -3.14055 0.00001 0.00000 0.00965 0.00965 -3.13090 D31 -1.19657 0.00004 0.00000 0.00864 0.00864 -1.18793 D32 2.97073 0.00003 0.00000 0.00932 0.00932 2.98005 D33 -1.08106 0.00003 0.00000 0.00954 0.00954 -1.07153 D34 0.86291 0.00006 0.00000 0.00852 0.00852 0.87144 D35 0.56554 0.00002 0.00000 0.00843 0.00843 0.57397 D36 2.72837 0.00003 0.00000 0.00903 0.00903 2.73740 D37 -1.54163 0.00002 0.00000 0.00899 0.00899 -1.53264 D38 -2.96258 0.00001 0.00000 0.00600 0.00600 -2.95657 D39 -0.79975 0.00002 0.00000 0.00660 0.00661 -0.79314 D40 1.21344 0.00001 0.00000 0.00656 0.00656 1.22000 D41 -1.15762 0.00000 0.00000 0.00595 0.00596 -1.15165 D42 1.00521 0.00001 0.00000 0.00655 0.00657 1.01178 D43 3.01840 0.00000 0.00000 0.00651 0.00652 3.02492 D44 -1.04616 0.00001 0.00000 0.01004 0.01004 -1.03612 D45 1.18613 0.00001 0.00000 0.00938 0.00939 1.19552 D46 -2.98714 -0.00004 0.00000 0.00807 0.00808 -2.97906 D47 3.12125 0.00003 0.00000 0.00977 0.00977 3.13102 D48 -0.92965 0.00003 0.00000 0.00912 0.00912 -0.92052 D49 1.18026 -0.00002 0.00000 0.00781 0.00782 1.18808 D50 1.06235 0.00001 0.00000 0.00927 0.00928 1.07163 D51 -2.98854 0.00001 0.00000 0.00862 0.00863 -2.97992 D52 -0.87863 -0.00004 0.00000 0.00731 0.00732 -0.87131 D53 0.01092 -0.00001 0.00000 -0.01102 -0.01102 -0.00010 D54 -2.15432 -0.00002 0.00000 -0.01128 -0.01127 -2.16559 D55 2.10011 -0.00001 0.00000 -0.01180 -0.01180 2.08831 D56 -2.07644 -0.00002 0.00000 -0.01202 -0.01202 -2.08846 D57 2.04150 -0.00002 0.00000 -0.01228 -0.01228 2.02922 D58 0.01274 -0.00002 0.00000 -0.01280 -0.01280 -0.00005 D59 2.17684 -0.00001 0.00000 -0.01143 -0.01143 2.16541 D60 0.01160 -0.00001 0.00000 -0.01169 -0.01168 -0.00009 D61 -2.01716 -0.00001 0.00000 -0.01220 -0.01221 -2.02936 D62 -0.70097 -0.00002 0.00000 -0.00264 -0.00264 -0.70361 D63 1.49700 0.00002 0.00000 -0.00234 -0.00236 1.49464 D64 -2.72594 0.00001 0.00000 -0.00211 -0.00211 -2.72805 D65 -1.25617 0.00003 0.00000 0.00969 0.00971 -1.24646 D66 1.36631 0.00002 0.00000 0.01283 0.01280 1.37911 D67 -3.08785 -0.00001 0.00000 0.01559 0.01558 -3.07227 D68 0.01158 -0.00004 0.00000 -0.01165 -0.01165 -0.00008 D69 -1.78206 -0.00002 0.00000 -0.01011 -0.01012 -1.79218 D70 1.85932 -0.00001 0.00000 -0.00630 -0.00631 1.85300 D71 1.80324 -0.00005 0.00000 -0.01102 -0.01102 1.79222 D72 2.64745 -0.00005 0.00000 -0.00967 -0.00969 2.63777 D73 0.00959 -0.00003 0.00000 -0.00948 -0.00948 0.00011 D74 -2.63221 -0.00002 0.00000 -0.00567 -0.00568 -2.63789 D75 -1.84491 -0.00004 0.00000 -0.00825 -0.00824 -1.85315 D76 -1.00069 -0.00003 0.00000 -0.00689 -0.00691 -1.00760 D77 2.64464 -0.00001 0.00000 -0.00670 -0.00670 2.63793 D78 0.00283 0.00000 0.00000 -0.00290 -0.00290 -0.00007 D79 1.20210 -0.00001 0.00000 0.00328 0.00330 1.20540 D80 -1.94319 -0.00001 0.00000 0.00396 0.00399 -1.93921 D81 -0.46066 0.00001 0.00000 0.00364 0.00364 -0.45703 D82 2.67723 0.00002 0.00000 0.00432 0.00432 2.68156 D83 -3.12985 -0.00001 0.00000 0.00133 0.00132 -3.12853 D84 0.00804 0.00000 0.00000 0.00201 0.00201 0.01005 D85 -1.21115 0.00002 0.00000 0.00579 0.00578 -1.20538 D86 1.93340 0.00002 0.00000 0.00575 0.00574 1.93914 D87 -1.60800 0.00000 0.00000 0.01452 0.01451 -1.59350 D88 1.53655 0.00000 0.00000 0.01449 0.01447 1.55102 D89 3.12580 0.00001 0.00000 0.00292 0.00293 3.12873 D90 -0.01283 0.00001 0.00000 0.00289 0.00289 -0.00994 D91 0.45092 0.00000 0.00000 0.00611 0.00611 0.45703 D92 -2.68772 0.00000 0.00000 0.00607 0.00607 -2.68165 D93 -0.01608 0.00001 0.00000 -0.00019 -0.00018 -0.01627 D94 3.12259 0.00001 0.00000 0.00034 0.00036 3.12295 D95 0.01785 -0.00001 0.00000 -0.00162 -0.00163 0.01623 D96 -3.12140 -0.00001 0.00000 -0.00165 -0.00166 -3.12306 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.032466 0.001800 NO RMS Displacement 0.007457 0.001200 NO Predicted change in Energy=-5.609261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258550 -0.759161 0.227667 2 1 0 -1.996208 -1.192539 -0.462922 3 6 0 -0.782952 0.539166 0.030050 4 1 0 -1.141738 1.139992 -0.817977 5 6 0 -0.628507 -1.550835 1.187172 6 1 0 -0.845678 -2.629514 1.252343 7 6 0 0.294525 0.969151 0.803654 8 1 0 0.816884 1.909075 0.561526 9 6 0 -0.087958 -0.921034 2.424345 10 1 0 -0.922045 -0.898015 3.180659 11 1 0 0.720957 -1.564052 2.866609 12 6 0 0.430209 0.493830 2.209037 13 1 0 1.501178 0.566443 2.542491 14 1 0 -0.152298 1.203892 2.860756 15 6 0 1.195080 -1.696897 0.019631 16 1 0 0.666017 -2.305751 -0.717343 17 6 0 1.675398 -0.386202 -0.179894 18 1 0 1.583558 0.198254 -1.098420 19 8 0 2.138678 -3.438131 1.550705 20 8 0 3.650012 0.686673 0.923015 21 8 0 3.068299 -1.410586 1.426895 22 6 0 2.083876 -2.336967 1.027158 23 6 0 2.860322 -0.218023 0.704675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396746 2.171132 0.000000 4 H 2.171129 2.509359 1.099486 0.000000 5 C 1.394399 2.172968 2.393927 3.394787 0.000000 6 H 2.172243 2.516098 3.396831 4.310806 1.102252 7 C 2.393923 3.394786 1.394384 2.172954 2.710978 8 H 3.396818 4.310799 2.172232 2.516092 3.801521 9 C 2.494369 3.471518 2.889264 3.983834 1.489778 10 H 2.975345 3.810020 3.465714 4.493421 2.118096 11 H 3.395630 4.313557 3.838142 4.935348 2.154469 12 C 2.889242 3.983805 2.494353 3.471507 2.519075 13 H 3.838194 4.935406 3.395638 4.313551 3.294740 14 H 3.465621 4.493297 2.975312 3.810007 3.258248 15 C 2.634943 3.266734 2.985414 3.769648 2.170244 16 H 2.643661 2.896793 3.278972 3.892461 2.423401 17 C 2.985507 3.769744 2.635122 3.266906 2.921167 18 H 3.279135 3.892671 2.643868 2.897026 3.629942 19 O 4.524208 5.118071 5.164030 6.109910 3.369177 20 O 5.164099 6.109996 4.524413 5.118342 4.835488 21 O 4.536972 5.410007 4.537052 5.410112 3.707224 22 C 3.781595 4.491896 4.181515 5.089043 2.828538 23 C 4.181563 5.089090 3.781785 4.492122 3.765783 6 7 8 9 10 6 H 0.000000 7 C 3.801549 0.000000 8 H 4.882635 1.102244 0.000000 9 C 2.206044 2.519074 3.506901 0.000000 10 H 2.592744 3.258298 4.214676 1.126163 0.000000 11 H 2.489058 3.294654 4.169559 1.124016 1.800468 12 C 3.506911 1.489779 2.206066 1.522069 2.170224 13 H 4.169695 2.154470 2.489005 2.179886 2.902397 14 H 4.214590 2.118117 2.592885 2.170232 2.261164 15 C 2.560087 2.921217 3.666022 2.833866 3.887484 16 H 2.503939 3.629934 4.407156 3.515127 4.438252 17 C 3.666002 2.170521 2.560282 3.190224 4.278081 18 H 4.407215 2.423588 2.504020 4.056679 5.078422 19 O 3.106326 4.835610 5.596269 3.472309 4.298484 20 O 5.596140 3.369471 3.106695 4.337180 5.339653 21 O 4.103105 3.707479 4.103399 3.346121 4.388765 22 C 2.952724 3.765919 4.455441 2.945141 3.967834 23 C 4.455296 2.828868 2.953078 3.484802 4.571563 11 12 13 14 15 11 H 0.000000 12 C 2.179865 0.000000 13 H 2.291900 1.124029 0.000000 14 H 2.902434 1.126161 1.800449 0.000000 15 C 2.889243 3.190268 3.403121 4.278083 0.000000 16 H 3.660307 4.056718 4.424196 5.078388 1.092585 17 C 3.402861 2.834068 2.889510 3.887727 1.410119 18 H 4.423941 3.515231 3.660408 4.438420 2.234402 19 O 2.693271 4.337348 4.174524 5.339773 2.503290 20 O 4.174049 3.472488 2.693445 4.298827 3.538955 21 O 2.757960 3.346351 2.758453 4.389043 2.360363 22 C 2.416304 3.484948 3.326493 4.571677 1.488207 23 C 3.326054 2.945384 2.416656 3.968173 2.330104 16 17 18 19 20 16 H 0.000000 17 C 2.234361 0.000000 18 H 2.693908 1.092573 0.000000 19 O 2.931733 3.538908 4.533136 0.000000 20 O 4.533167 2.503312 2.931720 4.437581 0.000000 21 O 3.342160 2.360361 3.342161 2.233934 2.234006 22 C 2.248240 2.330088 3.346005 1.220519 3.406762 23 C 3.346000 1.488217 2.248235 3.406704 1.220556 21 22 23 21 O 0.000000 22 C 1.409631 0.000000 23 C 1.409633 2.279647 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306508 -0.698484 -0.663601 2 1 0 -2.914852 -1.254869 -1.391077 3 6 0 -2.306613 0.698262 -0.663659 4 1 0 -2.915018 1.254490 -1.391205 5 6 0 -1.370488 -1.355493 0.134244 6 1 0 -1.211602 -2.441326 0.030895 7 6 0 -1.370763 1.355485 0.134180 8 1 0 -1.211964 2.441310 0.030689 9 6 0 -0.965914 -0.760966 1.438964 10 1 0 -1.692919 -1.130608 2.215540 11 1 0 0.044899 -1.145721 1.744961 12 6 0 -0.966137 0.761103 1.438952 13 1 0 0.044542 1.146179 1.745033 14 1 0 -1.693289 1.130556 2.215479 15 6 0 0.292077 -0.705062 -1.099762 16 1 0 -0.066064 -1.346953 -1.908126 17 6 0 0.292147 0.705057 -1.099851 18 1 0 -0.065995 1.346956 -1.908192 19 8 0 1.886015 -2.218757 0.097965 20 8 0 1.886025 2.218824 0.097910 21 8 0 2.077205 -0.000001 0.274110 22 6 0 1.425094 -1.139820 -0.238358 23 6 0 1.425154 1.139827 -0.238422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200550 0.8808298 0.6754047 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 470.5569978115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003020 0.000088 -0.002680 Ang= 0.46 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) = -0.504198391259E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001645 -0.000004261 0.000008739 2 1 0.000000972 -0.000001163 -0.000000930 3 6 0.000000841 0.000006222 0.000002329 4 1 0.000001134 -0.000000346 -0.000001496 5 6 -0.000000057 0.000004345 -0.000001224 6 1 0.000000475 0.000001007 -0.000002785 7 6 0.000007044 -0.000010914 0.000002659 8 1 0.000000527 0.000000412 -0.000001071 9 6 -0.000001093 -0.000005546 -0.000011101 10 1 0.000000134 -0.000002112 0.000001974 11 1 -0.000000343 -0.000000676 0.000001884 12 6 0.000017963 0.000004962 -0.000016874 13 1 -0.000003918 -0.000003449 -0.000004724 14 1 -0.000001292 0.000002686 -0.000001450 15 6 0.000005082 -0.000006914 0.000005459 16 1 0.000002923 -0.000001427 0.000001308 17 6 0.000005802 0.000014743 0.000033189 18 1 -0.000002472 0.000000394 0.000000314 19 8 -0.000003712 -0.000029562 0.000016353 20 8 -0.000031280 -0.000041024 -0.000003952 21 8 0.000008165 0.000013359 -0.000002932 22 6 -0.000002944 0.000031953 -0.000022952 23 6 -0.000002306 0.000027311 -0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041024 RMS 0.000011479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051352 RMS 0.000005898 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 22 23 24 26 27 31 32 34 35 36 37 38 40 41 42 43 44 46 47 48 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 --- -0.08822 0.00146 0.00332 0.00744 0.00864 Eigenvalues --- 0.01071 0.01115 0.01282 0.01609 0.01786 Eigenvalues --- 0.02177 0.02371 0.02509 0.02756 0.03025 Eigenvalues --- 0.03356 0.03553 0.03702 0.03940 0.04139 Eigenvalues --- 0.04415 0.04595 0.04883 0.05101 0.05446 Eigenvalues --- 0.06423 0.06692 0.07836 0.08670 0.08935 Eigenvalues --- 0.09696 0.10080 0.10797 0.11130 0.11475 Eigenvalues --- 0.13430 0.13847 0.15682 0.16071 0.22902 Eigenvalues --- 0.27476 0.29225 0.29877 0.33314 0.33621 Eigenvalues --- 0.34734 0.35754 0.36282 0.39565 0.39842 Eigenvalues --- 0.40132 0.40199 0.40356 0.40851 0.41278 Eigenvalues --- 0.42546 0.42962 0.44910 0.48397 0.57477 Eigenvalues --- 0.62494 0.97835 1.007121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R5 R3 1 0.54331 0.50200 0.16693 -0.16140 -0.15203 D74 D9 R19 D72 D35 1 -0.14371 -0.14056 -0.13682 -0.13208 -0.12941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00424 -0.00037 -0.00001 -0.08822 2 R2 -0.04864 0.16693 0.00000 0.00146 3 R3 0.07025 -0.15203 0.00000 0.00332 4 R4 -0.00424 0.00041 0.00000 0.00744 5 R5 0.04963 -0.16140 0.00000 0.00864 6 R6 -0.00464 -0.00344 0.00000 0.01071 7 R7 0.00343 -0.02866 0.00000 0.01115 8 R8 -0.21600 0.54331 0.00000 0.01282 9 R9 -0.00464 0.00097 0.00000 0.01609 10 R10 0.02357 -0.04786 0.00000 0.01786 11 R11 -0.23078 0.50200 0.00000 0.02177 12 R12 -0.00808 0.00569 0.00000 0.02371 13 R13 -0.00777 0.00088 0.00000 0.02509 14 R14 0.01013 0.01690 0.00000 0.02756 15 R15 0.00595 0.00085 0.00000 0.03025 16 R16 -0.00808 0.00317 0.00000 0.03356 17 R17 0.12093 0.08625 0.00000 0.03553 18 R18 -0.00325 -0.01698 0.00000 0.03702 19 R19 0.05052 -0.13682 0.00000 0.03940 20 R20 0.00717 0.02301 0.00000 0.04139 21 R21 -0.00325 -0.01895 0.00000 0.04415 22 R22 0.00492 0.02119 0.00000 0.04595 23 R23 0.00545 -0.00254 0.00000 0.04883 24 R24 0.00545 -0.00556 0.00000 0.05101 25 R25 0.00250 -0.01472 0.00000 0.05446 26 R26 0.00839 -0.01298 0.00000 0.06423 27 A1 0.00701 -0.04443 0.00000 0.06692 28 A2 0.00552 0.02863 0.00001 0.07836 29 A3 -0.01011 0.02010 0.00000 0.08670 30 A4 0.01556 -0.04034 0.00000 0.08935 31 A5 -0.02890 0.01134 -0.00001 0.09696 32 A6 0.01538 0.02914 0.00001 0.10080 33 A7 -0.01433 0.01521 0.00000 0.10797 34 A8 -0.04650 0.02589 -0.00001 0.11130 35 A9 0.06234 -0.02980 -0.00001 0.11475 36 A10 -0.00021 0.00901 -0.00001 0.13430 37 A11 0.02387 -0.01832 0.00001 0.13847 38 A12 0.06781 -0.07931 0.00001 0.15682 39 A13 -0.01331 0.01216 0.00000 0.16071 40 A14 -0.02785 0.03637 0.00000 0.22902 41 A15 0.05794 -0.01975 -0.00001 0.27476 42 A16 -0.01422 -0.00825 0.00001 0.29225 43 A17 0.00622 0.00118 0.00000 0.29877 44 A18 0.07623 -0.08349 0.00000 0.33314 45 A19 -0.01133 -0.01414 -0.00002 0.33621 46 A20 0.01907 0.00526 0.00000 0.34734 47 A21 -0.01621 0.01814 0.00000 0.35754 48 A22 0.00338 0.00262 0.00000 0.36282 49 A23 0.00602 -0.02578 0.00000 0.39565 50 A24 -0.00005 0.01172 0.00000 0.39842 51 A25 -0.02396 0.02289 0.00000 0.40132 52 A26 -0.01142 0.02845 0.00000 0.40199 53 A27 0.02704 -0.03813 -0.00001 0.40356 54 A28 0.01823 0.00326 -0.00001 0.40851 55 A29 -0.00431 -0.02188 0.00000 0.41278 56 A30 -0.00421 0.00240 -0.00001 0.42546 57 A31 -0.06307 0.06706 0.00001 0.42962 58 A32 0.14284 -0.08618 0.00000 0.44910 59 A33 0.00533 -0.02322 0.00000 0.48397 60 A34 -0.00717 -0.02858 0.00000 0.57477 61 A35 -0.05707 0.03797 -0.00001 0.62494 62 A36 -0.00690 0.02069 0.00005 0.97835 63 A37 -0.01341 0.01406 -0.00004 1.00712 64 A38 -0.00518 0.00172 0.000001000.00000 65 A39 0.17046 -0.06332 0.000001000.00000 66 A40 -0.01498 -0.03787 0.000001000.00000 67 A41 0.02168 0.01479 0.000001000.00000 68 A42 0.11174 -0.08215 0.000001000.00000 69 A43 -0.02047 -0.01473 0.000001000.00000 70 A44 -0.04443 0.02982 0.000001000.00000 71 A45 -0.00502 0.01249 0.000001000.00000 72 A46 -0.03571 0.00911 0.000001000.00000 73 A47 -0.00276 -0.01921 0.000001000.00000 74 A48 -0.01909 0.00832 0.000001000.00000 75 A49 0.01404 -0.00410 0.000001000.00000 76 A50 0.00507 -0.00418 0.000001000.00000 77 A51 -0.01671 0.01425 0.000001000.00000 78 A52 0.00852 -0.00283 0.000001000.00000 79 A53 0.00819 -0.01134 0.000001000.00000 80 D1 -0.07802 -0.00539 0.000001000.00000 81 D2 -0.09301 -0.00931 0.000001000.00000 82 D3 -0.06140 0.02608 0.000001000.00000 83 D4 -0.07639 0.02216 0.000001000.00000 84 D5 0.03309 0.02634 0.000001000.00000 85 D6 0.20445 -0.11633 0.000001000.00000 86 D7 0.09664 -0.01082 0.000001000.00000 87 D8 0.01626 0.00211 0.000001000.00000 88 D9 0.18762 -0.14056 0.000001000.00000 89 D10 0.07982 -0.03505 0.000001000.00000 90 D11 0.05891 0.00242 0.000001000.00000 91 D12 -0.09982 0.11364 0.000001000.00000 92 D13 0.01853 0.01113 0.000001000.00000 93 D14 0.04388 0.00549 0.000001000.00000 94 D15 -0.11486 0.11670 0.000001000.00000 95 D16 0.00349 0.01419 0.000001000.00000 96 D17 -0.12402 0.07940 0.000001000.00000 97 D18 -0.11639 0.07738 0.000001000.00000 98 D19 -0.11368 0.11025 0.000001000.00000 99 D20 0.04225 -0.05807 0.000001000.00000 100 D21 0.04988 -0.06008 0.000001000.00000 101 D22 0.05259 -0.02721 0.000001000.00000 102 D23 -0.02170 0.00313 0.000001000.00000 103 D24 -0.01407 0.00111 0.000001000.00000 104 D25 -0.01136 0.03398 0.000001000.00000 105 D26 0.02036 -0.01482 0.000001000.00000 106 D27 0.01642 -0.01337 0.000001000.00000 107 D28 0.00051 -0.01661 0.000001000.00000 108 D29 0.02051 -0.00732 0.000001000.00000 109 D30 0.01657 -0.00587 0.000001000.00000 110 D31 0.00066 -0.00911 0.000001000.00000 111 D32 0.04306 -0.02201 0.000001000.00000 112 D33 0.03913 -0.02056 0.000001000.00000 113 D34 0.02322 -0.02379 0.000001000.00000 114 D35 0.16027 -0.12941 0.000001000.00000 115 D36 0.15778 -0.08625 0.000001000.00000 116 D37 0.16187 -0.08981 0.000001000.00000 117 D38 0.00903 -0.01914 0.000001000.00000 118 D39 0.00654 0.02402 0.000001000.00000 119 D40 0.01063 0.02045 0.000001000.00000 120 D41 0.05314 -0.06525 0.000001000.00000 121 D42 0.05064 -0.02208 0.000001000.00000 122 D43 0.05474 -0.02565 0.000001000.00000 123 D44 0.02181 -0.00423 0.000001000.00000 124 D45 0.03979 0.00335 0.000001000.00000 125 D46 0.03490 -0.00312 0.000001000.00000 126 D47 0.02385 -0.01313 0.000001000.00000 127 D48 0.04183 -0.00555 0.000001000.00000 128 D49 0.03694 -0.01202 0.000001000.00000 129 D50 0.01858 0.01537 0.000001000.00000 130 D51 0.03656 0.02295 0.000001000.00000 131 D52 0.03167 0.01648 0.000001000.00000 132 D53 -0.04432 0.02233 0.000001000.00000 133 D54 -0.02578 -0.03440 0.000001000.00000 134 D55 -0.02854 -0.02650 0.000001000.00000 135 D56 -0.02365 0.04652 0.000001000.00000 136 D57 -0.00511 -0.01021 0.000001000.00000 137 D58 -0.00788 -0.00231 0.000001000.00000 138 D59 -0.03119 0.05161 0.000001000.00000 139 D60 -0.01265 -0.00512 0.000001000.00000 140 D61 -0.01541 0.00278 0.000001000.00000 141 D62 0.03740 -0.07669 0.000001000.00000 142 D63 0.01154 -0.02451 0.000001000.00000 143 D64 0.01360 -0.04740 0.000001000.00000 144 D65 0.04922 -0.01499 0.000001000.00000 145 D66 0.18276 -0.06273 0.000001000.00000 146 D67 0.06884 -0.02065 0.000001000.00000 147 D68 -0.03789 0.00791 0.000001000.00000 148 D69 -0.23842 0.07611 0.000001000.00000 149 D70 -0.05895 -0.02881 0.000001000.00000 150 D71 0.12839 -0.10699 0.000001000.00000 151 D72 0.12296 -0.13208 0.000001000.00000 152 D73 -0.07215 -0.03880 0.000001000.00000 153 D74 0.10733 -0.14371 0.000001000.00000 154 D75 -0.02642 0.04372 0.000001000.00000 155 D76 -0.03185 0.01864 0.000001000.00000 156 D77 -0.22696 0.11192 0.000001000.00000 157 D78 -0.04748 0.00701 0.000001000.00000 158 D79 -0.01417 -0.00619 0.000001000.00000 159 D80 -0.00334 0.01318 0.000001000.00000 160 D81 -0.17696 0.10824 0.000001000.00000 161 D82 -0.16613 0.12761 0.000001000.00000 162 D83 -0.01527 -0.03852 0.000001000.00000 163 D84 -0.00444 -0.01915 0.000001000.00000 164 D85 0.07078 0.03224 0.000001000.00000 165 D86 0.07166 -0.00203 0.000001000.00000 166 D87 0.10762 0.04703 0.000001000.00000 167 D88 0.10850 0.01276 0.000001000.00000 168 D89 0.08388 0.04158 0.000001000.00000 169 D90 0.08476 0.00730 0.000001000.00000 170 D91 0.25504 -0.06340 0.000001000.00000 171 D92 0.25592 -0.09768 0.000001000.00000 172 D93 0.05760 0.02399 0.000001000.00000 173 D94 0.06610 0.03930 0.000001000.00000 174 D95 -0.08737 -0.01958 0.000001000.00000 175 D96 -0.08663 -0.04669 0.000001000.00000 RFO step: Lambda0=5.841204256D-10 Lambda=-1.76922503D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63947 0.00000 0.00000 0.00001 0.00001 2.63948 R3 2.63503 -0.00001 0.00000 -0.00003 -0.00003 2.63500 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 0.00000 0.00000 2.63501 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R8 4.10117 -0.00001 0.00000 0.00013 0.00013 4.10130 R9 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.81527 -0.00001 0.00000 -0.00004 -0.00004 2.81523 R11 4.10169 -0.00001 0.00000 -0.00019 -0.00019 4.10150 R12 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R13 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R14 2.87629 0.00001 0.00000 0.00003 0.00003 2.87633 R15 2.12411 -0.00001 0.00000 -0.00001 -0.00001 2.12410 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R17 5.46038 -0.00001 0.00000 -0.00019 -0.00019 5.46020 R18 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R19 2.66474 0.00000 0.00000 0.00001 0.00001 2.66474 R20 2.81230 -0.00001 0.00000 -0.00003 -0.00003 2.81227 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.81232 -0.00003 0.00000 -0.00006 -0.00006 2.81226 R23 2.30645 0.00003 0.00000 0.00004 0.00004 2.30648 R24 2.30652 -0.00005 0.00000 -0.00005 -0.00005 2.30646 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66381 R26 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 A1 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A3 2.06151 0.00000 0.00000 0.00001 0.00001 2.06151 A4 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A5 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10281 0.00000 0.00000 -0.00002 -0.00002 2.10279 A8 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A9 1.61850 0.00000 0.00000 0.00002 0.00002 1.61852 A10 2.02205 0.00000 0.00000 0.00004 0.00004 2.02209 A11 1.70268 0.00000 0.00000 -0.00002 -0.00002 1.70265 A12 1.74196 0.00000 0.00000 -0.00005 -0.00005 1.74191 A13 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A14 2.08905 0.00000 0.00000 0.00001 0.00001 2.08905 A15 1.61846 0.00000 0.00000 0.00001 0.00001 1.61847 A16 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A17 1.70262 0.00000 0.00000 -0.00001 -0.00001 1.70262 A18 1.74193 0.00000 0.00000 0.00000 0.00000 1.74193 A19 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A20 1.92414 0.00000 0.00000 0.00002 0.00002 1.92415 A21 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85507 0.00000 0.00000 -0.00003 -0.00003 1.85504 A23 1.90513 0.00000 0.00000 0.00002 0.00002 1.90515 A24 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92029 A25 1.98124 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92412 0.00000 0.00000 0.00006 0.00006 1.92418 A27 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A28 1.92032 0.00000 0.00000 -0.00006 -0.00006 1.92026 A29 1.90514 0.00000 0.00000 0.00001 0.00001 1.90516 A30 1.85503 0.00000 0.00000 0.00001 0.00001 1.85504 A31 1.32498 0.00000 0.00000 0.00000 0.00000 1.32497 A32 1.56430 0.00000 0.00000 -0.00012 -0.00012 1.56418 A33 1.87526 0.00000 0.00000 -0.00006 -0.00006 1.87520 A34 1.73814 0.00000 0.00000 0.00006 0.00006 1.73820 A35 2.19872 0.00000 0.00000 0.00006 0.00006 2.19879 A36 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A37 1.86725 0.00000 0.00000 -0.00001 -0.00001 1.86725 A38 1.87506 0.00000 0.00000 0.00006 0.00006 1.87512 A39 1.56424 0.00000 0.00000 0.00004 0.00004 1.56428 A40 1.73821 0.00000 0.00000 -0.00005 -0.00005 1.73817 A41 1.72399 0.00000 0.00000 -0.00007 -0.00007 1.72392 A42 2.22767 0.00000 0.00000 0.00014 0.00014 2.22781 A43 0.98932 -0.00001 0.00000 -0.00003 -0.00003 0.98929 A44 2.19881 0.00000 0.00000 -0.00004 -0.00004 2.19878 A45 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A46 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A47 1.88353 0.00000 0.00000 -0.00001 -0.00001 1.88351 A48 2.35358 0.00000 0.00000 -0.00002 -0.00002 2.35356 A49 1.90330 0.00000 0.00000 0.00001 0.00001 1.90330 A50 2.02630 0.00001 0.00000 0.00002 0.00002 2.02632 A51 2.35354 0.00000 0.00000 0.00005 0.00005 2.35359 A52 1.90328 0.00001 0.00000 0.00001 0.00001 1.90329 A53 2.02636 -0.00001 0.00000 -0.00006 -0.00006 2.02630 D1 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D2 -2.97322 0.00000 0.00000 0.00008 0.00008 -2.97314 D3 2.97311 0.00000 0.00000 0.00001 0.00001 2.97313 D4 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D5 0.02338 0.00000 0.00000 0.00001 0.00001 0.02339 D6 -2.71092 0.00000 0.00000 -0.00005 -0.00005 -2.71097 D7 1.77604 0.00000 0.00000 -0.00001 -0.00001 1.77603 D8 -2.94912 0.00000 0.00000 0.00004 0.00004 -2.94908 D9 0.59977 0.00000 0.00000 -0.00002 -0.00002 0.59975 D10 -1.19646 0.00000 0.00000 0.00002 0.00002 -1.19643 D11 2.94902 0.00000 0.00000 0.00000 0.00000 2.94902 D12 -0.59972 0.00000 0.00000 -0.00001 -0.00001 -0.59973 D13 1.19644 0.00000 0.00000 0.00000 0.00000 1.19645 D14 -0.02351 0.00000 0.00000 0.00003 0.00003 -0.02348 D15 2.71094 0.00000 0.00000 0.00002 0.00002 2.71096 D16 -1.77608 0.00000 0.00000 0.00004 0.00004 -1.77605 D17 1.53273 0.00000 0.00000 -0.00002 -0.00002 1.53271 D18 -2.73727 0.00000 0.00000 -0.00004 -0.00004 -2.73731 D19 -0.57385 0.00000 0.00000 -0.00005 -0.00005 -0.57389 D20 -1.21977 0.00000 0.00000 -0.00007 -0.00007 -1.21984 D21 0.79341 0.00000 0.00000 -0.00009 -0.00009 0.79332 D22 2.95684 0.00000 0.00000 -0.00009 -0.00009 2.95674 D23 -3.02476 0.00000 0.00000 -0.00003 -0.00003 -3.02479 D24 -1.01158 0.00000 0.00000 -0.00005 -0.00005 -1.01163 D25 1.15185 0.00000 0.00000 -0.00005 -0.00005 1.15179 D26 -1.19537 0.00000 0.00000 -0.00013 -0.00013 -1.19549 D27 1.03624 0.00000 0.00000 -0.00012 -0.00012 1.03612 D28 2.97921 0.00000 0.00000 -0.00012 -0.00012 2.97909 D29 0.92068 0.00000 0.00000 -0.00015 -0.00015 0.92053 D30 -3.13090 0.00000 0.00000 -0.00014 -0.00014 -3.13103 D31 -1.18793 0.00000 0.00000 -0.00014 -0.00014 -1.18807 D32 2.98005 0.00000 0.00000 -0.00012 -0.00012 2.97993 D33 -1.07153 0.00000 0.00000 -0.00011 -0.00011 -1.07164 D34 0.87144 0.00000 0.00000 -0.00011 -0.00011 0.87132 D35 0.57397 0.00000 0.00000 -0.00006 -0.00006 0.57391 D36 2.73740 0.00000 0.00000 -0.00009 -0.00009 2.73732 D37 -1.53264 0.00000 0.00000 -0.00006 -0.00006 -1.53270 D38 -2.95657 0.00000 0.00000 -0.00007 -0.00007 -2.95664 D39 -0.79314 0.00000 0.00000 -0.00010 -0.00010 -0.79324 D40 1.22000 0.00000 0.00000 -0.00007 -0.00007 1.21993 D41 -1.15165 0.00000 0.00000 -0.00007 -0.00007 -1.15173 D42 1.01178 0.00000 0.00000 -0.00011 -0.00011 1.01168 D43 3.02492 0.00000 0.00000 -0.00007 -0.00007 3.02485 D44 -1.03612 0.00000 0.00000 -0.00010 -0.00010 -1.03622 D45 1.19552 0.00000 0.00000 -0.00011 -0.00011 1.19541 D46 -2.97906 0.00000 0.00000 -0.00011 -0.00011 -2.97917 D47 3.13102 0.00000 0.00000 -0.00009 -0.00009 3.13094 D48 -0.92052 0.00000 0.00000 -0.00010 -0.00010 -0.92062 D49 1.18808 0.00000 0.00000 -0.00009 -0.00009 1.18799 D50 1.07163 0.00000 0.00000 -0.00009 -0.00009 1.07154 D51 -2.97992 0.00000 0.00000 -0.00010 -0.00010 -2.98002 D52 -0.87131 0.00000 0.00000 -0.00010 -0.00010 -0.87141 D53 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D54 -2.16559 0.00000 0.00000 0.00004 0.00004 -2.16555 D55 2.08831 0.00000 0.00000 0.00006 0.00006 2.08837 D56 -2.08846 0.00000 0.00000 0.00006 0.00006 -2.08840 D57 2.02922 0.00000 0.00000 0.00003 0.00003 2.02925 D58 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D59 2.16541 0.00000 0.00000 0.00009 0.00009 2.16550 D60 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D61 -2.02936 0.00000 0.00000 0.00007 0.00007 -2.02929 D62 -0.70361 0.00000 0.00000 0.00007 0.00007 -0.70354 D63 1.49464 0.00000 0.00000 0.00007 0.00007 1.49471 D64 -2.72805 0.00000 0.00000 0.00006 0.00006 -2.72800 D65 -1.24646 0.00000 0.00000 -0.00021 -0.00021 -1.24668 D66 1.37911 0.00000 0.00000 -0.00018 -0.00018 1.37893 D67 -3.07227 0.00000 0.00000 -0.00027 -0.00027 -3.07254 D68 -0.00008 0.00000 0.00000 0.00013 0.00013 0.00005 D69 -1.79218 0.00000 0.00000 0.00005 0.00005 -1.79213 D70 1.85300 0.00000 0.00000 0.00010 0.00010 1.85310 D71 1.79222 0.00000 0.00000 -0.00004 -0.00004 1.79218 D72 2.63777 0.00000 0.00000 -0.00002 -0.00002 2.63775 D73 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D74 -2.63789 0.00000 0.00000 -0.00007 -0.00007 -2.63795 D75 -1.85315 0.00000 0.00000 0.00009 0.00009 -1.85305 D76 -1.00760 0.00000 0.00000 0.00011 0.00011 -1.00749 D77 2.63793 0.00000 0.00000 0.00001 0.00001 2.63794 D78 -0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 D79 1.20540 0.00000 0.00000 -0.00008 -0.00008 1.20532 D80 -1.93921 0.00000 0.00000 -0.00004 -0.00004 -1.93925 D81 -0.45703 0.00000 0.00000 0.00002 0.00002 -0.45701 D82 2.68156 0.00000 0.00000 0.00006 0.00006 2.68161 D83 -3.12853 0.00000 0.00000 -0.00012 -0.00012 -3.12865 D84 0.01005 0.00000 0.00000 -0.00008 -0.00008 0.00997 D85 -1.20538 0.00000 0.00000 0.00003 0.00003 -1.20534 D86 1.93914 0.00000 0.00000 0.00002 0.00002 1.93916 D87 -1.59350 0.00000 0.00000 -0.00012 -0.00012 -1.59361 D88 1.55102 0.00000 0.00000 -0.00013 -0.00013 1.55089 D89 3.12873 0.00000 0.00000 -0.00001 -0.00001 3.12872 D90 -0.00994 0.00000 0.00000 -0.00002 -0.00002 -0.00996 D91 0.45703 0.00000 0.00000 0.00005 0.00005 0.45707 D92 -2.68165 0.00000 0.00000 0.00004 0.00004 -2.68161 D93 -0.01627 0.00000 0.00000 0.00007 0.00007 -0.01620 D94 3.12295 0.00000 0.00000 0.00010 0.00010 3.12305 D95 0.01623 0.00000 0.00000 -0.00003 -0.00003 0.01620 D96 -3.12306 0.00000 0.00000 -0.00004 -0.00004 -3.12310 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-8.554082D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 1.07 1.07 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 1.5417 1.3502 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 1.3556 1.5572 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 1.3556 1.5318 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 1.5383 1.5075 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1702 2.1639 1.5501 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1022 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 1.5383 1.57 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1705 2.2141 1.5246 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 1.07 1.07 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 1.5411 1.548 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(13,17) 2.8895 1.3191 2.3504 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0926 1.07 1.07 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4101 1.3309 1.5086 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4882 1.5328 1.5382 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0926 1.07 1.07 -DE/DX = 0.0 ! ! R22 R(17,23) 1.4882 1.5328 1.5216 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 1.2584 1.2584 -DE/DX = 0.0 ! ! R24 R(20,23) 1.2206 1.2584 1.2584 -DE/DX = -0.0001 ! ! R25 R(21,22) 1.4096 1.4488 1.4482 -DE/DX = 0.0 ! ! R26 R(21,23) 1.4096 1.4488 1.4586 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3959 120.0688 123.2218 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7679 120.0436 123.2852 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1155 119.8834 113.489 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3956 120.0688 124.291 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1162 119.8834 111.3403 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7678 120.0436 124.364 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4823 120.3409 112.3735 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6939 119.2886 101.3117 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7333 82.5255 106.4994 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.855 120.3553 111.8082 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5562 101.9141 108.7919 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.8069 86.7062 115.8172 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4831 120.3409 111.2482 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6935 119.2886 113.7523 -DE/DX = 0.0 ! ! A15 A(3,7,17) 92.7309 86.4813 108.6235 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8574 120.3553 109.3853 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.553 120.0298 112.6614 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8051 62.4654 100.8034 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.3146 108.0614 104.2811 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.2448 110.2656 116.2748 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5171 110.5385 106.3843 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2878 109.6334 109.2543 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.156 109.722 111.5371 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0254 108.6117 109.0547 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.517 110.5385 110.4817 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.2441 108.0614 103.4722 -DE/DX = 0.0 ! ! A27 A(7,12,14) 107.3163 110.2656 114.7521 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0263 109.722 110.9582 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1567 108.6117 107.3278 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2854 109.6334 109.8689 -DE/DX = 0.0 ! ! A31 A(12,13,17) 75.9155 115.9363 78.7371 -DE/DX = 0.0 ! ! A32 A(5,15,16) 89.6275 40.1845 104.8538 -DE/DX = 0.0 ! ! A33 A(5,15,17) 107.4443 111.0188 111.23 -DE/DX = 0.0 ! ! A34 A(5,15,22) 99.588 122.7064 113.6702 -DE/DX = 0.0 ! ! A35 A(16,15,17) 125.9775 126.3835 110.3247 -DE/DX = 0.0 ! ! A36 A(16,15,22) 120.4096 126.3972 114.5173 -DE/DX = 0.0 ! ! A37 A(17,15,22) 106.9858 107.2152 102.4018 -DE/DX = 0.0 ! ! A38 A(7,17,15) 107.433 111.0835 107.8934 -DE/DX = 0.0 ! ! A39 A(7,17,18) 89.6243 41.4141 113.3995 -DE/DX = 0.0 ! ! A40 A(7,17,23) 99.5923 121.4952 112.7219 -DE/DX = 0.0 ! ! A41 A(13,17,15) 98.7774 87.0736 98.4849 -DE/DX = 0.0 ! ! A42 A(13,17,18) 127.6361 108.0681 149.3432 -DE/DX = 0.0 ! ! A43 A(13,17,23) 56.6841 70.8565 56.4776 -DE/DX = 0.0 ! ! A44 A(15,17,18) 125.9827 126.3835 111.3072 -DE/DX = 0.0 ! ! A45 A(15,17,23) 106.9863 107.2152 103.7044 -DE/DX = 0.0 ! ! A46 A(18,17,23) 120.4092 126.3972 107.4235 -DE/DX = 0.0 ! ! A47 A(22,21,23) 107.9181 101.1473 100.1951 -DE/DX = 0.0 ! ! A48 A(15,22,19) 134.8503 124.2679 123.5906 -DE/DX = 0.0 ! ! A49 A(15,22,21) 109.051 111.4582 112.9537 -DE/DX = 0.0 ! ! A50 A(19,22,21) 116.0985 124.2738 123.3648 -DE/DX = 0.0 ! ! A51 A(17,23,20) 134.8479 124.2679 125.1907 -DE/DX = 0.0 ! ! A52 A(17,23,21) 109.0501 111.4582 109.6174 -DE/DX = 0.0 ! ! A53 A(20,23,21) 116.1018 124.2738 125.1914 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.002 11.3396 -16.786 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3528 -167.9138 163.9774 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3469 -167.9138 163.9172 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0038 12.8327 -15.3194 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3394 4.2843 14.8384 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3244 -174.2995 -104.6364 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7595 103.7504 133.8667 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9721 -176.4621 -165.8653 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3641 4.9542 74.6599 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -68.552 -76.996 -46.837 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9662 -176.4621 -166.3643 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3613 4.9542 -42.2947 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 68.5512 60.5149 69.0759 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.347 4.2843 14.3998 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3255 -174.2995 138.4694 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -101.7621 -118.7388 -110.16 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 87.8191 82.7473 48.3082 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -156.8342 -157.4415 168.6496 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.879 -37.3331 -69.7057 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.8876 -95.8362 -71.5693 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.4591 23.975 48.7721 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4143 144.0834 170.4168 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -173.3059 162.2797 163.0493 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -57.9592 -77.9091 -76.6093 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.996 42.1993 45.0354 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -68.4895 -62.8308 -57.3758 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 59.3722 59.168 61.869 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) 170.6959 -172.257 176.8208 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.751 56.7076 63.9653 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.3873 178.7065 -176.7899 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) -68.0636 -52.7186 -61.8382 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7443 177.0521 -169.1255 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.394 -60.949 -49.8807 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) 49.9297 67.6259 65.0711 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.8861 -37.3331 41.4734 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 156.8417 82.7473 160.2968 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -87.8139 -157.4415 -80.0142 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.3992 144.0834 166.544 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.4436 -95.8362 -74.6326 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.9008 23.975 45.0565 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -65.9849 -105.5076 -74.5775 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 57.9708 14.5729 44.2459 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 173.3152 134.3841 163.935 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -59.3651 -59.8087 -50.4926 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 68.4983 61.7911 73.271 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) -170.6877 172.7312 -164.3902 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.3944 176.8913 -174.2122 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7421 -61.5089 -50.4486 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 68.0719 49.4312 71.8902 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.3999 65.98 69.3101 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.7366 -172.4202 -166.9263 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) -49.9226 -61.4801 -44.5875 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0055 51.5413 16.4054 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.0794 -67.5379 -97.7607 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 119.6516 172.6366 142.1895 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -119.6602 -67.5379 -96.7022 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2659 173.3829 149.1317 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0031 53.5574 29.082 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.0689 172.6366 142.5421 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0051 53.5574 28.3761 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.274 -66.2681 -91.6737 -DE/DX = 0.0 ! ! D62 D(7,12,13,17) -40.3139 -24.6098 -26.9567 -DE/DX = 0.0 ! ! D63 D(9,12,13,17) 85.6367 95.982 91.5369 -DE/DX = 0.0 ! ! D64 D(14,12,13,17) -156.306 -144.8184 -149.938 -DE/DX = 0.0 ! ! D65 D(12,13,17,15) -71.417 -96.8028 -74.6007 -DE/DX = 0.0 ! ! D66 D(12,13,17,18) 79.0172 30.6489 118.9403 -DE/DX = 0.0 ! ! D67 D(12,13,17,23) -176.0279 153.8409 -175.4659 -DE/DX = 0.0 ! ! D68 D(5,15,17,7) -0.0044 1.5931 -12.1531 -DE/DX = 0.0 ! ! D69 D(5,15,17,18) -102.6844 -42.821 -137.1738 -DE/DX = 0.0 ! ! D70 D(5,15,17,23) 106.1692 136.4732 107.6167 -DE/DX = 0.0 ! ! D71 D(16,15,17,7) 102.6866 44.4141 103.7703 -DE/DX = 0.0 ! ! D72 D(16,15,17,13) 151.1328 110.37 166.1121 -DE/DX = 0.0 ! ! D73 D(16,15,17,18) 0.0066 0.0 -21.2504 -DE/DX = 0.0 ! ! D74 D(16,15,17,23) -151.1398 179.2941 -136.4599 -DE/DX = 0.0 ! ! D75 D(22,15,17,7) -106.1774 -134.8801 -133.9168 -DE/DX = 0.0 ! ! D76 D(22,15,17,13) -57.7312 -68.9241 -71.575 -DE/DX = 0.0 ! ! D77 D(22,15,17,18) 151.1425 -179.2941 101.0625 -DE/DX = 0.0 ! ! D78 D(22,15,17,23) -0.0038 0.0 -14.1469 -DE/DX = 0.0 ! ! D79 D(5,15,22,19) 69.0641 41.845 50.3425 -DE/DX = 0.0 ! ! D80 D(5,15,22,21) -111.1083 -138.0073 -126.2898 -DE/DX = 0.0 ! ! D81 D(16,15,22,19) -26.1858 -7.2674 -70.1593 -DE/DX = 0.0 ! ! D82 D(16,15,22,21) 153.6418 172.8804 113.2084 -DE/DX = 0.0 ! ! D83 D(17,15,22,19) -179.2517 172.0267 170.4228 -DE/DX = 0.0 ! ! D84 D(17,15,22,21) 0.5759 -7.8256 -6.2095 -DE/DX = 0.0 ! ! D85 D(7,17,23,20) -69.0629 -42.8658 -32.6378 -DE/DX = 0.0 ! ! D86 D(7,17,23,21) 111.1044 136.9864 147.6082 -DE/DX = 0.0 ! ! D87 D(13,17,23,20) -91.3006 -91.4735 -57.8774 -DE/DX = 0.0 ! ! D88 D(13,17,23,21) 88.8668 88.3787 122.3686 -DE/DX = 0.0 ! ! D89 D(15,17,23,20) 179.2632 -172.0267 -149.0596 -DE/DX = 0.0 ! ! D90 D(15,17,23,21) -0.5694 7.8256 31.1864 -DE/DX = 0.0 ! ! D91 D(18,17,23,20) 26.1857 7.2674 93.0014 -DE/DX = 0.0 ! ! D92 D(18,17,23,21) -153.647 -172.8804 -86.7526 -DE/DX = 0.0 ! ! D93 D(23,21,22,15) -0.9321 11.8171 24.2635 -DE/DX = 0.0 ! ! D94 D(23,21,22,19) 178.9318 -168.0351 -152.3776 -DE/DX = 0.0 ! ! D95 D(22,21,23,17) 0.9297 -11.8171 -33.6456 -DE/DX = 0.0 ! ! D96 D(22,21,23,20) -178.9382 168.0351 146.6004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258550 -0.759161 0.227667 2 1 0 -1.996208 -1.192539 -0.462922 3 6 0 -0.782952 0.539166 0.030050 4 1 0 -1.141738 1.139992 -0.817977 5 6 0 -0.628507 -1.550835 1.187172 6 1 0 -0.845678 -2.629514 1.252343 7 6 0 0.294525 0.969151 0.803654 8 1 0 0.816884 1.909075 0.561526 9 6 0 -0.087958 -0.921034 2.424345 10 1 0 -0.922045 -0.898015 3.180659 11 1 0 0.720957 -1.564052 2.866609 12 6 0 0.430209 0.493830 2.209037 13 1 0 1.501178 0.566443 2.542491 14 1 0 -0.152298 1.203892 2.860756 15 6 0 1.195080 -1.696897 0.019631 16 1 0 0.666017 -2.305751 -0.717343 17 6 0 1.675398 -0.386202 -0.179894 18 1 0 1.583558 0.198254 -1.098420 19 8 0 2.138678 -3.438131 1.550705 20 8 0 3.650012 0.686673 0.923015 21 8 0 3.068299 -1.410586 1.426895 22 6 0 2.083876 -2.336967 1.027158 23 6 0 2.860322 -0.218023 0.704675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396746 2.171132 0.000000 4 H 2.171129 2.509359 1.099486 0.000000 5 C 1.394399 2.172968 2.393927 3.394787 0.000000 6 H 2.172243 2.516098 3.396831 4.310806 1.102252 7 C 2.393923 3.394786 1.394384 2.172954 2.710978 8 H 3.396818 4.310799 2.172232 2.516092 3.801521 9 C 2.494369 3.471518 2.889264 3.983834 1.489778 10 H 2.975345 3.810020 3.465714 4.493421 2.118096 11 H 3.395630 4.313557 3.838142 4.935348 2.154469 12 C 2.889242 3.983805 2.494353 3.471507 2.519075 13 H 3.838194 4.935406 3.395638 4.313551 3.294740 14 H 3.465621 4.493297 2.975312 3.810007 3.258248 15 C 2.634943 3.266734 2.985414 3.769648 2.170244 16 H 2.643661 2.896793 3.278972 3.892461 2.423401 17 C 2.985507 3.769744 2.635122 3.266906 2.921167 18 H 3.279135 3.892671 2.643868 2.897026 3.629942 19 O 4.524208 5.118071 5.164030 6.109910 3.369177 20 O 5.164099 6.109996 4.524413 5.118342 4.835488 21 O 4.536972 5.410007 4.537052 5.410112 3.707224 22 C 3.781595 4.491896 4.181515 5.089043 2.828538 23 C 4.181563 5.089090 3.781785 4.492122 3.765783 6 7 8 9 10 6 H 0.000000 7 C 3.801549 0.000000 8 H 4.882635 1.102244 0.000000 9 C 2.206044 2.519074 3.506901 0.000000 10 H 2.592744 3.258298 4.214676 1.126163 0.000000 11 H 2.489058 3.294654 4.169559 1.124016 1.800468 12 C 3.506911 1.489779 2.206066 1.522069 2.170224 13 H 4.169695 2.154470 2.489005 2.179886 2.902397 14 H 4.214590 2.118117 2.592885 2.170232 2.261164 15 C 2.560087 2.921217 3.666022 2.833866 3.887484 16 H 2.503939 3.629934 4.407156 3.515127 4.438252 17 C 3.666002 2.170521 2.560282 3.190224 4.278081 18 H 4.407215 2.423588 2.504020 4.056679 5.078422 19 O 3.106326 4.835610 5.596269 3.472309 4.298484 20 O 5.596140 3.369471 3.106695 4.337180 5.339653 21 O 4.103105 3.707479 4.103399 3.346121 4.388765 22 C 2.952724 3.765919 4.455441 2.945141 3.967834 23 C 4.455296 2.828868 2.953078 3.484802 4.571563 11 12 13 14 15 11 H 0.000000 12 C 2.179865 0.000000 13 H 2.291900 1.124029 0.000000 14 H 2.902434 1.126161 1.800449 0.000000 15 C 2.889243 3.190268 3.403121 4.278083 0.000000 16 H 3.660307 4.056718 4.424196 5.078388 1.092585 17 C 3.402861 2.834068 2.889510 3.887727 1.410119 18 H 4.423941 3.515231 3.660408 4.438420 2.234402 19 O 2.693271 4.337348 4.174524 5.339773 2.503290 20 O 4.174049 3.472488 2.693445 4.298827 3.538955 21 O 2.757960 3.346351 2.758453 4.389043 2.360363 22 C 2.416304 3.484948 3.326493 4.571677 1.488207 23 C 3.326054 2.945384 2.416656 3.968173 2.330104 16 17 18 19 20 16 H 0.000000 17 C 2.234361 0.000000 18 H 2.693908 1.092573 0.000000 19 O 2.931733 3.538908 4.533136 0.000000 20 O 4.533167 2.503312 2.931720 4.437581 0.000000 21 O 3.342160 2.360361 3.342161 2.233934 2.234006 22 C 2.248240 2.330088 3.346005 1.220519 3.406762 23 C 3.346000 1.488217 2.248235 3.406704 1.220556 21 22 23 21 O 0.000000 22 C 1.409631 0.000000 23 C 1.409633 2.279647 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306508 -0.698484 -0.663601 2 1 0 -2.914852 -1.254869 -1.391077 3 6 0 -2.306613 0.698262 -0.663659 4 1 0 -2.915018 1.254490 -1.391205 5 6 0 -1.370488 -1.355493 0.134244 6 1 0 -1.211602 -2.441326 0.030895 7 6 0 -1.370763 1.355485 0.134180 8 1 0 -1.211964 2.441310 0.030689 9 6 0 -0.965914 -0.760966 1.438964 10 1 0 -1.692919 -1.130608 2.215540 11 1 0 0.044899 -1.145721 1.744961 12 6 0 -0.966137 0.761103 1.438952 13 1 0 0.044542 1.146179 1.745033 14 1 0 -1.693289 1.130556 2.215479 15 6 0 0.292077 -0.705062 -1.099762 16 1 0 -0.066064 -1.346953 -1.908126 17 6 0 0.292147 0.705057 -1.099851 18 1 0 -0.065995 1.346956 -1.908192 19 8 0 1.886015 -2.218757 0.097965 20 8 0 1.886025 2.218824 0.097910 21 8 0 2.077205 -0.000001 0.274110 22 6 0 1.425094 -1.139820 -0.238358 23 6 0 1.425154 1.139827 -0.238422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200550 0.8808298 0.6754047 ********************************************************************** 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 -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148949 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148990 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080721 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861889 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892506 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897098 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829388 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205236 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829377 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263248 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263271 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264535 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677297 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677302 Mulliken charges: 1 1 C -0.148949 2 H 0.140078 3 C -0.148990 4 H 0.140078 5 C -0.080721 6 H 0.138111 7 C -0.080683 8 H 0.138113 9 C -0.151509 10 H 0.102900 11 H 0.107494 12 C -0.151514 13 H 0.107495 14 H 0.102902 15 C -0.205150 16 H 0.170612 17 C -0.205236 18 H 0.170623 19 O -0.263248 20 O -0.263271 21 O -0.264535 22 C 0.322703 23 C 0.322698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008871 3 C -0.008912 5 C 0.057390 7 C 0.057430 9 C 0.058885 12 C 0.058883 15 C -0.034538 17 C -0.034612 19 O -0.263248 20 O -0.263271 21 O -0.264535 22 C 0.322703 23 C 0.322698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0004 Z= -1.7785 Tot= 5.5642 N-N= 4.705569978115D+02 E-N=-8.432657278667D+02 KE=-4.715037225215D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C10H10O3|BN711|29-Oct-2013 |0||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-1.2585496722,-0.7591614209,0.2276672621|H,-1.9962076 727,-1.1925391584,-0.4629217492|C,-0.7829521549,0.5391658476,0.0300501 804|H,-1.1417384839,1.1399919773,-0.8179772999|C,-0.6285071245,-1.5508 347795,1.1871721191|H,-0.8456782304,-2.6295137242,1.2523428823|C,0.294 5246315,0.9691512749,0.8036543076|H,0.8168840893,1.9090749966,0.561525 8134|C,-0.0879581097,-0.9210344679,2.4243445711|H,-0.9220445369,-0.898 0154631,3.1806593981|H,0.7209568486,-1.5640517073,2.8666087154|C,0.430 2086773,0.4938298823,2.2090367796|H,1.5011784838,0.5664426157,2.542491 4584|H,-0.1522975354,1.20389217,2.8607555284|C,1.1950799175,-1.6968970 345,0.0196306125|H,0.6660170405,-2.3057508159,-0.7173434096|C,1.675397 8641,-0.3862022248,-0.1798936973|H,1.5835580166,0.1982543112,-1.098420 1742|O,2.1386781274,-3.4381307544,1.5507047395|O,3.6500120409,0.686672 8457,0.9230149862|O,3.0682985842,-1.4105863862,1.4268946707|C,2.083875 5306,-2.3369670604,1.0271582326|C,2.8603216082,-0.2180225238,0.7046745 43||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=8.338e-009|R MSF=1.148e-005|Dipole=-1.9265977,0.573851,-0.8666708|PG=C01 [X(C10H10O 3)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:36:59 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2585496722,-0.7591614209,0.2276672621 H,0,-1.9962076727,-1.1925391584,-0.4629217492 C,0,-0.7829521549,0.5391658476,0.0300501804 H,0,-1.1417384839,1.1399919773,-0.8179772999 C,0,-0.6285071245,-1.5508347795,1.1871721191 H,0,-0.8456782304,-2.6295137242,1.2523428823 C,0,0.2945246315,0.9691512749,0.8036543076 H,0,0.8168840893,1.9090749966,0.5615258134 C,0,-0.0879581097,-0.9210344679,2.4243445711 H,0,-0.9220445369,-0.8980154631,3.1806593981 H,0,0.7209568486,-1.5640517073,2.8666087154 C,0,0.4302086773,0.4938298823,2.2090367796 H,0,1.5011784838,0.5664426157,2.5424914584 H,0,-0.1522975354,1.20389217,2.8607555284 C,0,1.1950799175,-1.6968970345,0.0196306125 H,0,0.6660170405,-2.3057508159,-0.7173434096 C,0,1.6753978641,-0.3862022248,-0.1798936973 H,0,1.5835580166,0.1982543112,-1.0984201742 O,0,2.1386781274,-3.4381307544,1.5507047395 O,0,3.6500120409,0.6866728457,0.9230149862 O,0,3.0682985842,-1.4105863862,1.4268946707 C,0,2.0838755306,-2.3369670604,1.0271582326 C,0,2.8603216082,-0.2180225238,0.704674543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1702 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1705 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(13,17) 2.8895 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3959 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7679 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1155 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3956 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.1162 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7678 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4823 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6939 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 92.7333 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.855 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 97.5562 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.8069 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.4831 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.6935 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 92.7309 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.8574 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.553 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.8051 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.3146 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.2448 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5171 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2878 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.156 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0254 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.517 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.2441 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 107.3163 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0263 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1567 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2854 calculate D2E/DX2 analytically ! ! A31 A(12,13,17) 75.9155 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 89.6275 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 107.4443 calculate D2E/DX2 analytically ! ! A34 A(5,15,22) 99.588 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 125.9775 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 120.4096 calculate D2E/DX2 analytically ! ! A37 A(17,15,22) 106.9858 calculate D2E/DX2 analytically ! ! A38 A(7,17,15) 107.433 calculate D2E/DX2 analytically ! ! A39 A(7,17,18) 89.6243 calculate D2E/DX2 analytically ! ! A40 A(7,17,23) 99.5923 calculate D2E/DX2 analytically ! ! A41 A(13,17,15) 98.7774 calculate D2E/DX2 analytically ! ! A42 A(13,17,18) 127.6361 calculate D2E/DX2 analytically ! ! A43 A(13,17,23) 56.6841 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 125.9827 calculate D2E/DX2 analytically ! ! A45 A(15,17,23) 106.9863 calculate D2E/DX2 analytically ! ! A46 A(18,17,23) 120.4092 calculate D2E/DX2 analytically ! ! A47 A(22,21,23) 107.9181 calculate D2E/DX2 analytically ! ! A48 A(15,22,19) 134.8503 calculate D2E/DX2 analytically ! ! A49 A(15,22,21) 109.051 calculate D2E/DX2 analytically ! ! A50 A(19,22,21) 116.0985 calculate D2E/DX2 analytically ! ! A51 A(17,23,20) 134.8479 calculate D2E/DX2 analytically ! ! A52 A(17,23,21) 109.0501 calculate D2E/DX2 analytically ! ! A53 A(20,23,21) 116.1018 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3528 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3469 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0038 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.3394 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -155.3244 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 101.7595 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -168.9721 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 34.3641 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -68.552 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 168.9662 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -34.3613 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 68.5512 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.347 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 155.3255 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -101.7621 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 87.8191 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -156.8342 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.879 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.8876 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.4591 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.4143 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -173.3059 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -57.9592 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 65.996 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -68.4895 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 59.3722 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,22) 170.6959 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 52.751 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.3873 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) -68.0636 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 170.7443 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -61.394 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) 49.9297 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.8861 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 156.8417 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -87.8139 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.3992 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.4436 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.9008 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -65.9849 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 57.9708 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 173.3152 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -59.3651 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 68.4983 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) -170.6877 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.3944 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -52.7421 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 68.0719 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 61.3999 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -170.7366 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) -49.9226 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0055 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -124.0794 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 119.6516 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.6602 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.2659 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0031 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.0689 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0051 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.274 calculate D2E/DX2 analytically ! ! D62 D(7,12,13,17) -40.3139 calculate D2E/DX2 analytically ! ! D63 D(9,12,13,17) 85.6367 calculate D2E/DX2 analytically ! ! D64 D(14,12,13,17) -156.306 calculate D2E/DX2 analytically ! ! D65 D(12,13,17,15) -71.417 calculate D2E/DX2 analytically ! ! D66 D(12,13,17,18) 79.0172 calculate D2E/DX2 analytically ! ! D67 D(12,13,17,23) -176.0279 calculate D2E/DX2 analytically ! ! D68 D(5,15,17,7) -0.0044 calculate D2E/DX2 analytically ! ! D69 D(5,15,17,18) -102.6844 calculate D2E/DX2 analytically ! ! D70 D(5,15,17,23) 106.1692 calculate D2E/DX2 analytically ! ! D71 D(16,15,17,7) 102.6866 calculate D2E/DX2 analytically ! ! D72 D(16,15,17,13) 151.1328 calculate D2E/DX2 analytically ! ! D73 D(16,15,17,18) 0.0066 calculate D2E/DX2 analytically ! ! D74 D(16,15,17,23) -151.1398 calculate D2E/DX2 analytically ! ! D75 D(22,15,17,7) -106.1774 calculate D2E/DX2 analytically ! ! D76 D(22,15,17,13) -57.7312 calculate D2E/DX2 analytically ! ! D77 D(22,15,17,18) 151.1425 calculate D2E/DX2 analytically ! ! D78 D(22,15,17,23) -0.0038 calculate D2E/DX2 analytically ! ! D79 D(5,15,22,19) 69.0641 calculate D2E/DX2 analytically ! ! D80 D(5,15,22,21) -111.1083 calculate D2E/DX2 analytically ! ! D81 D(16,15,22,19) -26.1858 calculate D2E/DX2 analytically ! ! D82 D(16,15,22,21) 153.6418 calculate D2E/DX2 analytically ! ! D83 D(17,15,22,19) -179.2517 calculate D2E/DX2 analytically ! ! D84 D(17,15,22,21) 0.5759 calculate D2E/DX2 analytically ! ! D85 D(7,17,23,20) -69.0629 calculate D2E/DX2 analytically ! ! D86 D(7,17,23,21) 111.1044 calculate D2E/DX2 analytically ! ! D87 D(13,17,23,20) -91.3006 calculate D2E/DX2 analytically ! ! D88 D(13,17,23,21) 88.8668 calculate D2E/DX2 analytically ! ! D89 D(15,17,23,20) 179.2632 calculate D2E/DX2 analytically ! ! D90 D(15,17,23,21) -0.5694 calculate D2E/DX2 analytically ! ! D91 D(18,17,23,20) 26.1857 calculate D2E/DX2 analytically ! ! D92 D(18,17,23,21) -153.647 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,15) -0.9321 calculate D2E/DX2 analytically ! ! D94 D(23,21,22,19) 178.9318 calculate D2E/DX2 analytically ! ! D95 D(22,21,23,17) 0.9297 calculate D2E/DX2 analytically ! ! D96 D(22,21,23,20) -178.9382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258550 -0.759161 0.227667 2 1 0 -1.996208 -1.192539 -0.462922 3 6 0 -0.782952 0.539166 0.030050 4 1 0 -1.141738 1.139992 -0.817977 5 6 0 -0.628507 -1.550835 1.187172 6 1 0 -0.845678 -2.629514 1.252343 7 6 0 0.294525 0.969151 0.803654 8 1 0 0.816884 1.909075 0.561526 9 6 0 -0.087958 -0.921034 2.424345 10 1 0 -0.922045 -0.898015 3.180659 11 1 0 0.720957 -1.564052 2.866609 12 6 0 0.430209 0.493830 2.209037 13 1 0 1.501178 0.566443 2.542491 14 1 0 -0.152298 1.203892 2.860756 15 6 0 1.195080 -1.696897 0.019631 16 1 0 0.666017 -2.305751 -0.717343 17 6 0 1.675398 -0.386202 -0.179894 18 1 0 1.583558 0.198254 -1.098420 19 8 0 2.138678 -3.438131 1.550705 20 8 0 3.650012 0.686673 0.923015 21 8 0 3.068299 -1.410586 1.426895 22 6 0 2.083876 -2.336967 1.027158 23 6 0 2.860322 -0.218023 0.704675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396746 2.171132 0.000000 4 H 2.171129 2.509359 1.099486 0.000000 5 C 1.394399 2.172968 2.393927 3.394787 0.000000 6 H 2.172243 2.516098 3.396831 4.310806 1.102252 7 C 2.393923 3.394786 1.394384 2.172954 2.710978 8 H 3.396818 4.310799 2.172232 2.516092 3.801521 9 C 2.494369 3.471518 2.889264 3.983834 1.489778 10 H 2.975345 3.810020 3.465714 4.493421 2.118096 11 H 3.395630 4.313557 3.838142 4.935348 2.154469 12 C 2.889242 3.983805 2.494353 3.471507 2.519075 13 H 3.838194 4.935406 3.395638 4.313551 3.294740 14 H 3.465621 4.493297 2.975312 3.810007 3.258248 15 C 2.634943 3.266734 2.985414 3.769648 2.170244 16 H 2.643661 2.896793 3.278972 3.892461 2.423401 17 C 2.985507 3.769744 2.635122 3.266906 2.921167 18 H 3.279135 3.892671 2.643868 2.897026 3.629942 19 O 4.524208 5.118071 5.164030 6.109910 3.369177 20 O 5.164099 6.109996 4.524413 5.118342 4.835488 21 O 4.536972 5.410007 4.537052 5.410112 3.707224 22 C 3.781595 4.491896 4.181515 5.089043 2.828538 23 C 4.181563 5.089090 3.781785 4.492122 3.765783 6 7 8 9 10 6 H 0.000000 7 C 3.801549 0.000000 8 H 4.882635 1.102244 0.000000 9 C 2.206044 2.519074 3.506901 0.000000 10 H 2.592744 3.258298 4.214676 1.126163 0.000000 11 H 2.489058 3.294654 4.169559 1.124016 1.800468 12 C 3.506911 1.489779 2.206066 1.522069 2.170224 13 H 4.169695 2.154470 2.489005 2.179886 2.902397 14 H 4.214590 2.118117 2.592885 2.170232 2.261164 15 C 2.560087 2.921217 3.666022 2.833866 3.887484 16 H 2.503939 3.629934 4.407156 3.515127 4.438252 17 C 3.666002 2.170521 2.560282 3.190224 4.278081 18 H 4.407215 2.423588 2.504020 4.056679 5.078422 19 O 3.106326 4.835610 5.596269 3.472309 4.298484 20 O 5.596140 3.369471 3.106695 4.337180 5.339653 21 O 4.103105 3.707479 4.103399 3.346121 4.388765 22 C 2.952724 3.765919 4.455441 2.945141 3.967834 23 C 4.455296 2.828868 2.953078 3.484802 4.571563 11 12 13 14 15 11 H 0.000000 12 C 2.179865 0.000000 13 H 2.291900 1.124029 0.000000 14 H 2.902434 1.126161 1.800449 0.000000 15 C 2.889243 3.190268 3.403121 4.278083 0.000000 16 H 3.660307 4.056718 4.424196 5.078388 1.092585 17 C 3.402861 2.834068 2.889510 3.887727 1.410119 18 H 4.423941 3.515231 3.660408 4.438420 2.234402 19 O 2.693271 4.337348 4.174524 5.339773 2.503290 20 O 4.174049 3.472488 2.693445 4.298827 3.538955 21 O 2.757960 3.346351 2.758453 4.389043 2.360363 22 C 2.416304 3.484948 3.326493 4.571677 1.488207 23 C 3.326054 2.945384 2.416656 3.968173 2.330104 16 17 18 19 20 16 H 0.000000 17 C 2.234361 0.000000 18 H 2.693908 1.092573 0.000000 19 O 2.931733 3.538908 4.533136 0.000000 20 O 4.533167 2.503312 2.931720 4.437581 0.000000 21 O 3.342160 2.360361 3.342161 2.233934 2.234006 22 C 2.248240 2.330088 3.346005 1.220519 3.406762 23 C 3.346000 1.488217 2.248235 3.406704 1.220556 21 22 23 21 O 0.000000 22 C 1.409631 0.000000 23 C 1.409633 2.279647 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306508 -0.698484 -0.663601 2 1 0 -2.914852 -1.254869 -1.391077 3 6 0 -2.306613 0.698262 -0.663659 4 1 0 -2.915018 1.254490 -1.391205 5 6 0 -1.370488 -1.355493 0.134244 6 1 0 -1.211602 -2.441326 0.030895 7 6 0 -1.370763 1.355485 0.134180 8 1 0 -1.211964 2.441310 0.030689 9 6 0 -0.965914 -0.760966 1.438964 10 1 0 -1.692919 -1.130608 2.215540 11 1 0 0.044899 -1.145721 1.744961 12 6 0 -0.966137 0.761103 1.438952 13 1 0 0.044542 1.146179 1.745033 14 1 0 -1.693289 1.130556 2.215479 15 6 0 0.292077 -0.705062 -1.099762 16 1 0 -0.066064 -1.346953 -1.908126 17 6 0 0.292147 0.705057 -1.099851 18 1 0 -0.065995 1.346956 -1.908192 19 8 0 1.886015 -2.218757 0.097965 20 8 0 1.886025 2.218824 0.097910 21 8 0 2.077205 -0.000001 0.274110 22 6 0 1.425094 -1.139820 -0.238358 23 6 0 1.425154 1.139827 -0.238422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200550 0.8808298 0.6754047 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 470.5569978115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\st2.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) = -0.504198391272E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.72D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148949 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148990 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080721 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861889 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892506 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897098 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829388 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205236 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829377 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263248 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263271 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264535 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677297 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677302 Mulliken charges: 1 1 C -0.148949 2 H 0.140078 3 C -0.148990 4 H 0.140078 5 C -0.080721 6 H 0.138111 7 C -0.080683 8 H 0.138113 9 C -0.151509 10 H 0.102900 11 H 0.107494 12 C -0.151514 13 H 0.107495 14 H 0.102902 15 C -0.205150 16 H 0.170612 17 C -0.205236 18 H 0.170623 19 O -0.263248 20 O -0.263271 21 O -0.264535 22 C 0.322703 23 C 0.322698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008871 3 C -0.008912 5 C 0.057390 7 C 0.057430 9 C 0.058885 12 C 0.058883 15 C -0.034538 17 C -0.034612 19 O -0.263248 20 O -0.263271 21 O -0.264535 22 C 0.322703 23 C 0.322698 APT charges: 1 1 C -0.157022 2 H 0.140654 3 C -0.157194 4 H 0.140652 5 C -0.119503 6 H 0.098365 7 C -0.119215 8 H 0.098341 9 C -0.063161 10 H 0.058141 11 H 0.057106 12 C -0.063206 13 H 0.057112 14 H 0.058147 15 C -0.135929 16 H 0.094426 17 C -0.136260 18 H 0.094460 19 O -0.718162 20 O -0.718185 21 O -0.819624 22 C 1.154973 23 C 1.155066 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016368 3 C -0.016542 5 C -0.021138 7 C -0.020874 9 C 0.052086 12 C 0.052053 15 C -0.041504 17 C -0.041801 19 O -0.718162 20 O -0.718185 21 O -0.819624 22 C 1.154973 23 C 1.155066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0004 Z= -1.7785 Tot= 5.5642 N-N= 4.705569978115D+02 E-N=-8.432657278861D+02 KE=-4.715037225310D+01 Exact polarizability: 112.812 0.003 122.737 7.067 0.000 70.267 Approx polarizability: 87.614 0.005 117.865 8.106 0.000 51.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2758 -0.7749 -0.4175 -0.0047 0.8828 1.9896 Low frequencies --- 2.8689 60.8824 123.8796 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3327672 16.5269316 8.9837057 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2758 60.8823 123.8796 Red. masses -- 7.0436 4.4896 7.1635 Frc consts -- 2.7381 0.0098 0.0648 IR Inten -- 96.8479 0.5530 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 17 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 20 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 23 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 4 5 6 A A A Frequencies -- 139.2030 167.5060 218.8869 Red. masses -- 8.3641 14.3983 4.4292 Frc consts -- 0.0955 0.2380 0.1250 IR Inten -- 4.1525 0.3659 0.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 2 1 0.04 0.00 0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 3 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 4 1 0.05 0.00 0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 5 6 0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 7 6 0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 8 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 9 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 10 1 0.26 0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 0.11 11 1 0.24 -0.01 -0.05 -0.10 0.00 -0.01 -0.22 -0.20 0.16 12 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 13 1 0.24 0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 -0.16 14 1 0.26 -0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 -0.11 15 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 17 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 0.10 0.00 18 1 0.04 0.01 -0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 19 8 -0.29 -0.01 0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 20 8 -0.29 0.01 0.19 -0.14 0.00 0.29 0.04 0.05 0.08 21 8 -0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 22 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 23 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 0.04 0.07 0.03 7 8 9 A A A Frequencies -- 234.7528 257.7586 359.4232 Red. masses -- 3.8324 1.9117 3.0031 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3461 0.1321 2.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 11 1 -0.15 0.01 0.26 0.27 0.11 -0.29 -0.20 0.00 0.24 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 14 1 -0.23 0.01 0.05 -0.40 -0.20 -0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 16 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 19 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 20 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 21 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 22 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 23 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 10 11 12 A A A Frequencies -- 390.6313 446.5778 500.8162 Red. masses -- 11.0311 7.0440 2.1242 Frc consts -- 0.9918 0.8277 0.3139 IR Inten -- 19.5820 0.0297 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 1 0.15 0.00 -0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 3 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 5 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 6 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 8 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 9 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 10 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 11 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 12 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 13 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 14 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 15 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 16 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 17 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 19 8 0.31 0.28 0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 20 8 0.31 -0.28 0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 21 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 6 -0.13 -0.01 -0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 23 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 13 14 15 A A A Frequencies -- 554.9301 581.9235 601.5174 Red. masses -- 6.2300 5.5740 5.5636 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4613 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 11 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 14 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 15 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 16 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 17 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 19 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 20 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 22 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 23 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 16 17 18 A A A Frequencies -- 674.2450 698.0950 734.5393 Red. masses -- 6.7828 12.1768 6.0655 Frc consts -- 1.8168 3.4963 1.9282 IR Inten -- 9.2629 0.8764 4.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 3 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 7 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 8 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 10 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 11 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 12 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 16 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 17 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 18 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 20 8 -0.05 0.05 0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 21 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 22 6 0.27 -0.03 -0.33 0.05 0.39 -0.05 -0.09 -0.06 0.30 23 6 0.27 0.03 -0.32 0.05 -0.39 -0.05 0.09 -0.06 -0.30 19 20 21 A A A Frequencies -- 771.5440 802.3436 819.7561 Red. masses -- 5.8258 1.1456 1.2141 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5750 72.0776 0.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 11 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 19 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 23 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 877.5804 891.9241 971.0785 Red. masses -- 1.5090 1.1532 1.4852 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2842 13.6399 1.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 2 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 3 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 11 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 14 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 18 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 23 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 976.7575 984.8447 996.8610 Red. masses -- 1.3221 1.4603 2.0543 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0537 2.7337 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 5 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 7 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 8 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 11 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 14 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 16 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 18 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 19 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 23 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1059.1213 1063.8616 1068.9780 Red. masses -- 1.6383 2.0733 2.1182 Frc consts -- 1.0828 1.3825 1.4261 IR Inten -- 0.0564 1.9116 19.0262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 0.02 2 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 0.08 -0.08 0.02 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 -0.02 4 1 0.13 0.15 0.07 0.06 0.16 0.09 -0.08 -0.08 -0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 0.01 0.02 0.00 6 1 0.17 0.03 -0.17 0.30 0.08 0.41 -0.06 0.00 0.06 7 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 -0.01 0.02 0.00 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 -0.03 0.00 -0.02 10 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 0.03 -0.03 0.02 11 1 0.01 0.11 0.45 -0.01 0.18 -0.08 -0.01 -0.07 -0.14 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 0.03 0.00 0.02 13 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 0.01 -0.07 0.14 14 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 -0.03 -0.04 -0.02 15 6 0.00 0.00 0.04 0.01 0.01 0.03 0.08 0.03 0.08 16 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 0.46 -0.38 0.23 17 6 0.00 0.00 -0.04 0.01 -0.01 0.04 -0.08 0.03 -0.08 18 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 -0.46 -0.38 -0.23 19 8 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 20 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 21 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.18 0.00 22 6 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.03 0.03 -0.05 23 6 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 0.03 0.05 31 32 33 A A A Frequencies -- 1095.9763 1099.5546 1101.8269 Red. masses -- 1.1752 5.1035 1.6996 Frc consts -- 0.8317 3.6354 1.2157 IR Inten -- 3.1957 2.8745 9.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 1 0.01 0.00 -0.01 0.02 0.03 -0.02 -0.15 0.36 -0.20 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 7 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 10 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 11 1 0.02 0.03 0.03 0.01 0.00 0.00 0.07 0.26 0.12 12 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 13 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 14 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 15 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 16 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 -0.11 -0.09 0.14 17 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.03 0.02 0.01 18 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 0.11 -0.09 -0.14 19 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 20 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 21 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 23 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6157 1167.5077 1182.3482 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3457 3.2275 0.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 5 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 6 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 7 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 8 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 9 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.38 0.29 0.01 0.51 0.17 0.05 0.10 0.12 11 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 12 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 14 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 17 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1198.6968 1203.0894 1208.2642 Red. masses -- 1.4777 1.5013 2.0274 Frc consts -- 1.2510 1.2803 1.7438 IR Inten -- 92.0628 0.8595 162.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 3 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 5 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 6 1 -0.31 0.01 -0.47 -0.11 0.10 -0.21 0.25 -0.01 0.42 7 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 8 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 9 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 11 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 12 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 14 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 15 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 16 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 17 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 19 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 20 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 21 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 23 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 40 41 42 A A A Frequencies -- 1242.7569 1303.9576 1335.8843 Red. masses -- 1.1072 2.6339 1.3208 Frc consts -- 1.0075 2.6387 1.3887 IR Inten -- 3.2003 0.0537 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 11 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 14 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 15 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5195 1401.5107 1409.4277 Red. masses -- 8.1496 1.1166 3.4997 Frc consts -- 9.2975 1.2922 4.0960 IR Inten -- 220.4685 5.3802 1.5415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 1 0.00 0.00 -0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 3 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 4 1 0.00 0.00 -0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 5 6 0.01 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 6 1 0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 7 6 0.01 0.00 0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 8 1 0.01 0.01 0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 9 6 0.00 -0.02 0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 1 -0.10 0.08 -0.05 0.35 -0.25 0.19 -0.08 -0.18 -0.19 11 1 0.06 0.04 -0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 12 6 0.00 0.02 0.01 0.01 0.06 0.03 0.03 -0.29 0.12 13 1 0.06 -0.04 -0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 14 1 -0.10 -0.08 -0.05 -0.35 -0.25 -0.19 -0.08 0.18 -0.19 15 6 0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.25 0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 17 6 0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.25 0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 19 8 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1676 1442.3667 1470.7044 Red. masses -- 1.1215 2.2876 6.0521 Frc consts -- 1.3233 2.8040 7.7127 IR Inten -- 3.2202 2.8779 95.6101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 4 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 6 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 7 6 0.00 -0.01 0.00 0.02 -0.07 0.08 -0.02 -0.06 -0.18 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 10 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 11 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 13 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 14 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 21 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 23 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 49 50 51 A A A Frequencies -- 1544.1258 1665.6879 1691.7104 Red. masses -- 4.5785 9.5866 8.3904 Frc consts -- 6.4319 15.6711 14.1476 IR Inten -- 1.9032 14.3334 17.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 2 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 5 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 7 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 8 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 9 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 10 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 11 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 12 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 13 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 14 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 15 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 16 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 18 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6221 2176.0012 2980.7395 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1400 35.9072 5.6899 IR Inten -- 632.3708 202.3735 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 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 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 -0.38 11 1 -0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 14 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 15 6 -0.03 0.04 -0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 -0.02 0.03 0.02 0.07 0.04 0.00 0.00 0.00 17 6 0.03 0.04 0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 -0.03 0.02 -0.07 0.04 0.00 0.00 0.00 19 8 -0.15 0.34 -0.11 0.14 -0.31 0.10 0.00 0.00 0.00 20 8 0.15 0.34 0.11 0.13 0.31 0.10 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.26 -0.49 0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 23 6 -0.26 -0.49 -0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4168 3071.9304 3073.1697 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8261 5.8519 IR Inten -- 17.0991 11.7101 4.7089 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 -0.31 -0.14 0.31 11 1 -0.38 0.16 -0.14 0.49 -0.18 0.13 0.50 -0.18 0.13 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.48 -0.17 -0.13 14 1 -0.34 0.19 0.39 -0.30 0.14 0.30 0.30 -0.14 -0.30 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2100 3166.3783 3186.6680 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6765 4.6923 32.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 0.39 0.35 0.46 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 4 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 6 1 -0.11 0.70 0.07 0.10 -0.66 -0.07 -0.02 0.11 0.01 7 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 8 1 0.10 0.67 -0.07 0.11 0.69 -0.07 0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8686 3224.4970 3230.5933 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6847 IR Inten -- 59.2446 46.3203 82.8218 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 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.24 -0.42 0.52 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.229352048.910142672.08868 X 1.00000 0.00000 0.00254 Y 0.00000 1.00000 0.00000 Z -0.00254 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22006 0.88083 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486503.4 (Joules/Mol) 116.27710 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.60 178.23 200.28 241.00 314.93 (Kelvin) 337.76 370.86 517.13 562.03 642.53 720.56 798.42 837.26 865.45 970.09 1004.40 1056.84 1110.08 1154.39 1179.44 1262.64 1283.28 1397.16 1405.33 1416.97 1434.26 1523.84 1530.66 1538.02 1576.86 1582.01 1585.28 1669.86 1679.78 1701.13 1724.66 1730.98 1738.42 1788.05 1876.10 1922.04 2002.08 2016.46 2027.85 2036.11 2075.24 2116.01 2221.65 2396.55 2433.99 3019.45 3130.78 4288.61 4321.24 4419.82 4421.60 4554.03 4555.71 4584.90 4599.58 4639.33 4648.10 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196244 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144880 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.280 26.396 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165290D-68 -68.781754 -158.375842 Total V=0 0.281740D+17 16.449848 37.877175 Vib (Bot) 0.173732D-82 -82.760121 -190.562221 Vib (Bot) 1 0.339148D+01 0.530390 1.221267 Vib (Bot) 2 0.164814D+01 0.216994 0.499648 Vib (Bot) 3 0.146103D+01 0.164658 0.379140 Vib (Bot) 4 0.120407D+01 0.080652 0.185707 Vib (Bot) 5 0.904101D+00 -0.043783 -0.100814 Vib (Bot) 6 0.837244D+00 -0.077148 -0.177640 Vib (Bot) 7 0.754369D+00 -0.122416 -0.281874 Vib (Bot) 8 0.510154D+00 -0.292299 -0.673044 Vib (Bot) 9 0.459385D+00 -0.337824 -0.777868 Vib (Bot) 10 0.385068D+00 -0.414463 -0.954336 Vib (Bot) 11 0.327933D+00 -0.484215 -1.114947 Vib (Bot) 12 0.281457D+00 -0.550588 -1.267776 Vib (Bot) 13 0.261355D+00 -0.582770 -1.341876 Vib (Bot) 14 0.247851D+00 -0.605809 -1.394928 Vib (V=0) 0.296129D+03 2.471482 5.690796 Vib (V=0) 1 0.392814D+01 0.594187 1.368167 Vib (V=0) 2 0.222232D+01 0.346806 0.798550 Vib (V=0) 3 0.204421D+01 0.310527 0.715014 Vib (V=0) 4 0.180376D+01 0.256178 0.589872 Vib (V=0) 5 0.153315D+01 0.185585 0.427324 Vib (V=0) 6 0.147518D+01 0.168845 0.388780 Vib (V=0) 7 0.140503D+01 0.147684 0.340056 Vib (V=0) 8 0.121432D+01 0.084334 0.194186 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113109D+01 0.053498 0.123184 Vib (V=0) 11 0.109795D+01 0.040581 0.093442 Vib (V=0) 12 0.107378D+01 0.030913 0.071181 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008051 13.834049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001645 -0.000004259 0.000008738 2 1 0.000000972 -0.000001163 -0.000000931 3 6 0.000000837 0.000006221 0.000002329 4 1 0.000001133 -0.000000346 -0.000001496 5 6 -0.000000053 0.000004343 -0.000001224 6 1 0.000000475 0.000001007 -0.000002785 7 6 0.000007047 -0.000010915 0.000002659 8 1 0.000000527 0.000000412 -0.000001071 9 6 -0.000001093 -0.000005545 -0.000011102 10 1 0.000000133 -0.000002112 0.000001974 11 1 -0.000000343 -0.000000676 0.000001885 12 6 0.000017962 0.000004962 -0.000016875 13 1 -0.000003918 -0.000003449 -0.000004725 14 1 -0.000001291 0.000002686 -0.000001450 15 6 0.000005080 -0.000006916 0.000005460 16 1 0.000002923 -0.000001427 0.000001308 17 6 0.000005803 0.000014746 0.000033189 18 1 -0.000002472 0.000000393 0.000000314 19 8 -0.000003714 -0.000029562 0.000016353 20 8 -0.000031280 -0.000041025 -0.000003950 21 8 0.000008165 0.000013361 -0.000002931 22 6 -0.000002943 0.000031952 -0.000022952 23 6 -0.000002306 0.000027312 -0.000002719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041025 RMS 0.000011479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051353 RMS 0.000005898 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 --- -0.06441 0.00152 0.00351 0.00716 0.00748 Eigenvalues --- 0.01102 0.01119 0.01160 0.01590 0.01678 Eigenvalues --- 0.01967 0.02137 0.02439 0.02545 0.02869 Eigenvalues --- 0.02919 0.03197 0.03348 0.03514 0.03661 Eigenvalues --- 0.03777 0.04007 0.04154 0.04648 0.04917 Eigenvalues --- 0.05163 0.05815 0.06148 0.06591 0.07881 Eigenvalues --- 0.08370 0.08732 0.10578 0.11047 0.11160 Eigenvalues --- 0.12018 0.13763 0.15713 0.16454 0.23555 Eigenvalues --- 0.28776 0.29832 0.30661 0.31541 0.33606 Eigenvalues --- 0.33692 0.34290 0.35173 0.35554 0.36314 Eigenvalues --- 0.36736 0.37193 0.37406 0.38775 0.38840 Eigenvalues --- 0.39822 0.41362 0.49632 0.52943 0.60370 Eigenvalues --- 0.67197 1.17541 1.18425 Eigenvectors required to have negative eigenvalues: R8 R11 R19 R3 R2 1 -0.56781 -0.52725 0.14502 0.12902 -0.12831 R5 D35 D12 D9 D15 1 0.12818 0.12344 -0.12298 0.12284 -0.12240 Angle between quadratic step and forces= 74.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010300 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63947 0.00000 0.00000 0.00003 0.00003 2.63950 R3 2.63503 -0.00001 0.00000 -0.00004 -0.00004 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R6 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R8 4.10117 -0.00001 0.00000 0.00029 0.00029 4.10145 R9 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R11 4.10169 -0.00001 0.00000 -0.00024 -0.00024 4.10145 R12 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R13 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.87629 0.00001 0.00000 0.00002 0.00002 2.87632 R15 2.12411 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R17 5.46038 -0.00001 0.00000 -0.00055 -0.00055 5.45983 R18 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R19 2.66474 0.00000 0.00000 -0.00002 -0.00002 2.66472 R20 2.81230 -0.00001 0.00000 -0.00003 -0.00003 2.81227 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.81232 -0.00003 0.00000 -0.00005 -0.00005 2.81227 R23 2.30645 0.00003 0.00000 0.00003 0.00003 2.30648 R24 2.30652 -0.00005 0.00000 -0.00004 -0.00004 2.30648 R25 2.66382 0.00000 0.00000 0.00001 0.00001 2.66382 R26 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 A1 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10129 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A4 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A5 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A8 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A9 1.61850 0.00000 0.00000 0.00002 0.00002 1.61852 A10 2.02205 0.00000 0.00000 0.00004 0.00004 2.02209 A11 1.70268 0.00000 0.00000 -0.00004 -0.00004 1.70264 A12 1.74196 0.00000 0.00000 -0.00012 -0.00012 1.74184 A13 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10281 A14 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A15 1.61846 0.00000 0.00000 0.00006 0.00006 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 1.70262 0.00000 0.00000 0.00001 0.00001 1.70264 A18 1.74193 0.00000 0.00000 -0.00009 -0.00009 1.74184 A19 1.87299 0.00000 0.00000 0.00000 0.00000 1.87300 A20 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A21 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A22 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A23 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A24 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A25 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92412 0.00000 0.00000 0.00003 0.00003 1.92416 A27 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A28 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A29 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.32498 0.00000 0.00000 0.00005 0.00005 1.32502 A32 1.56430 0.00000 0.00000 -0.00007 -0.00007 1.56423 A33 1.87526 0.00000 0.00000 -0.00009 -0.00009 1.87516 A34 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A35 2.19872 0.00000 0.00000 0.00006 0.00006 2.19878 A36 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A37 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A38 1.87506 0.00000 0.00000 0.00010 0.00010 1.87516 A39 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56423 A40 1.73821 0.00000 0.00000 -0.00006 -0.00006 1.73816 A41 1.72399 0.00000 0.00000 0.00000 0.00000 1.72399 A42 2.22767 0.00000 0.00000 0.00010 0.00010 2.22777 A43 0.98932 -0.00001 0.00000 -0.00011 -0.00011 0.98921 A44 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A45 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A46 2.10154 0.00000 0.00000 0.00002 0.00002 2.10155 A47 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 A48 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A49 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A50 2.02630 0.00001 0.00000 0.00001 0.00001 2.02631 A51 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A52 1.90328 0.00001 0.00000 0.00001 0.00001 1.90330 A53 2.02636 -0.00001 0.00000 -0.00004 -0.00004 2.02631 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.97322 0.00000 0.00000 0.00010 0.00010 -2.97312 D3 2.97311 0.00000 0.00000 0.00000 0.00000 2.97312 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 0.02338 0.00000 0.00000 0.00004 0.00004 0.02342 D6 -2.71092 0.00000 0.00000 -0.00012 -0.00012 -2.71104 D7 1.77604 0.00000 0.00000 0.00001 0.00001 1.77605 D8 -2.94912 0.00000 0.00000 0.00008 0.00008 -2.94904 D9 0.59977 0.00000 0.00000 -0.00009 -0.00009 0.59968 D10 -1.19646 0.00000 0.00000 0.00004 0.00004 -1.19642 D11 2.94902 0.00000 0.00000 0.00003 0.00003 2.94904 D12 -0.59972 0.00000 0.00000 0.00004 0.00004 -0.59968 D13 1.19644 0.00000 0.00000 -0.00003 -0.00003 1.19642 D14 -0.02351 0.00000 0.00000 0.00009 0.00009 -0.02342 D15 2.71094 0.00000 0.00000 0.00010 0.00010 2.71104 D16 -1.77608 0.00000 0.00000 0.00004 0.00004 -1.77605 D17 1.53273 0.00000 0.00000 0.00001 0.00001 1.53274 D18 -2.73727 0.00000 0.00000 -0.00002 -0.00002 -2.73730 D19 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D20 -1.21977 0.00000 0.00000 -0.00014 -0.00014 -1.21991 D21 0.79341 0.00000 0.00000 -0.00017 -0.00017 0.79324 D22 2.95684 0.00000 0.00000 -0.00015 -0.00015 2.95669 D23 -3.02476 0.00000 0.00000 -0.00003 -0.00003 -3.02479 D24 -1.01158 0.00000 0.00000 -0.00007 -0.00007 -1.01165 D25 1.15185 0.00000 0.00000 -0.00005 -0.00005 1.15180 D26 -1.19537 0.00000 0.00000 -0.00010 -0.00010 -1.19547 D27 1.03624 0.00000 0.00000 -0.00009 -0.00009 1.03615 D28 2.97921 0.00000 0.00000 -0.00010 -0.00010 2.97911 D29 0.92068 0.00000 0.00000 -0.00010 -0.00010 0.92058 D30 -3.13090 0.00000 0.00000 -0.00009 -0.00009 -3.13099 D31 -1.18793 0.00000 0.00000 -0.00010 -0.00010 -1.18804 D32 2.98005 0.00000 0.00000 -0.00010 -0.00010 2.97995 D33 -1.07153 0.00000 0.00000 -0.00009 -0.00009 -1.07162 D34 0.87144 0.00000 0.00000 -0.00010 -0.00010 0.87134 D35 0.57397 0.00000 0.00000 -0.00012 -0.00012 0.57385 D36 2.73740 0.00000 0.00000 -0.00011 -0.00011 2.73730 D37 -1.53264 0.00000 0.00000 -0.00010 -0.00010 -1.53274 D38 -2.95657 0.00000 0.00000 -0.00011 -0.00011 -2.95669 D39 -0.79314 0.00000 0.00000 -0.00010 -0.00010 -0.79324 D40 1.22000 0.00000 0.00000 -0.00009 -0.00009 1.21990 D41 -1.15165 0.00000 0.00000 -0.00015 -0.00015 -1.15180 D42 1.01178 0.00000 0.00000 -0.00013 -0.00013 1.01165 D43 3.02492 0.00000 0.00000 -0.00013 -0.00013 3.02479 D44 -1.03612 0.00000 0.00000 -0.00004 -0.00004 -1.03615 D45 1.19552 0.00000 0.00000 -0.00005 -0.00005 1.19547 D46 -2.97906 0.00000 0.00000 -0.00004 -0.00004 -2.97911 D47 3.13102 0.00000 0.00000 -0.00003 -0.00003 3.13099 D48 -0.92052 0.00000 0.00000 -0.00005 -0.00005 -0.92058 D49 1.18808 0.00000 0.00000 -0.00004 -0.00004 1.18804 D50 1.07163 0.00000 0.00000 -0.00001 -0.00001 1.07162 D51 -2.97992 0.00000 0.00000 -0.00003 -0.00003 -2.97995 D52 -0.87131 0.00000 0.00000 -0.00002 -0.00002 -0.87134 D53 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D54 -2.16559 0.00000 0.00000 0.00006 0.00006 -2.16554 D55 2.08831 0.00000 0.00000 0.00007 0.00007 2.08838 D56 -2.08846 0.00000 0.00000 0.00008 0.00008 -2.08838 D57 2.02922 0.00000 0.00000 0.00004 0.00004 2.02927 D58 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D59 2.16541 0.00000 0.00000 0.00013 0.00013 2.16554 D60 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D61 -2.02936 0.00000 0.00000 0.00010 0.00010 -2.02927 D62 -0.70361 0.00000 0.00000 0.00003 0.00003 -0.70358 D63 1.49464 0.00000 0.00000 0.00006 0.00006 1.49470 D64 -2.72805 0.00000 0.00000 0.00004 0.00004 -2.72801 D65 -1.24646 0.00000 0.00000 -0.00019 -0.00019 -1.24665 D66 1.37911 0.00000 0.00000 -0.00010 -0.00010 1.37901 D67 -3.07227 0.00000 0.00000 -0.00019 -0.00019 -3.07245 D68 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D69 -1.79218 0.00000 0.00000 0.00003 0.00003 -1.79216 D70 1.85300 0.00000 0.00000 0.00006 0.00006 1.85306 D71 1.79222 0.00000 0.00000 -0.00006 -0.00006 1.79216 D72 2.63777 0.00000 0.00000 0.00003 0.00003 2.63780 D73 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D74 -2.63789 0.00000 0.00000 -0.00008 -0.00008 -2.63797 D75 -1.85315 0.00000 0.00000 0.00009 0.00009 -1.85306 D76 -1.00760 0.00000 0.00000 0.00018 0.00018 -1.00742 D77 2.63793 0.00000 0.00000 0.00004 0.00004 2.63797 D78 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D79 1.20540 0.00000 0.00000 -0.00012 -0.00012 1.20527 D80 -1.93921 0.00000 0.00000 -0.00004 -0.00004 -1.93924 D81 -0.45703 0.00000 0.00000 -0.00006 -0.00006 -0.45709 D82 2.68156 0.00000 0.00000 0.00003 0.00003 2.68159 D83 -3.12853 0.00000 0.00000 -0.00022 -0.00022 -3.12875 D84 0.01005 0.00000 0.00000 -0.00013 -0.00013 0.00992 D85 -1.20538 0.00000 0.00000 0.00010 0.00010 -1.20527 D86 1.93914 0.00000 0.00000 0.00010 0.00010 1.93924 D87 -1.59350 0.00000 0.00000 -0.00002 -0.00002 -1.59351 D88 1.55102 0.00000 0.00000 -0.00002 -0.00002 1.55100 D89 3.12873 0.00000 0.00000 0.00001 0.00001 3.12875 D90 -0.00994 0.00000 0.00000 0.00001 0.00001 -0.00992 D91 0.45703 0.00000 0.00000 0.00006 0.00006 0.45709 D92 -2.68165 0.00000 0.00000 0.00006 0.00006 -2.68159 D93 -0.01627 0.00000 0.00000 0.00014 0.00014 -0.01613 D94 3.12295 0.00000 0.00000 0.00021 0.00021 3.12316 D95 0.01623 0.00000 0.00000 -0.00010 -0.00010 0.01613 D96 -3.12306 0.00000 0.00000 -0.00010 -0.00010 -3.12316 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.226625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1702 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1705 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(13,17) 2.8895 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4882 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,23) 1.4882 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,23) 1.2206 -DE/DX = -0.0001 ! ! R25 R(21,22) 1.4096 -DE/DX = 0.0 ! ! R26 R(21,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3959 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7679 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.1155 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3956 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.1162 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.7678 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.4823 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.6939 -DE/DX = 0.0 ! ! A9 A(1,5,15) 92.7333 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.855 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5562 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.8069 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.4831 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.6935 -DE/DX = 0.0 ! ! A15 A(3,7,17) 92.7309 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8574 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.553 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8051 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.3146 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.2448 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5171 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2878 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.156 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0254 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.517 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.2441 -DE/DX = 0.0 ! ! A27 A(7,12,14) 107.3163 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0263 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1567 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2854 -DE/DX = 0.0 ! ! A31 A(12,13,17) 75.9155 -DE/DX = 0.0 ! ! A32 A(5,15,16) 89.6275 -DE/DX = 0.0 ! ! A33 A(5,15,17) 107.4443 -DE/DX = 0.0 ! ! A34 A(5,15,22) 99.588 -DE/DX = 0.0 ! ! A35 A(16,15,17) 125.9775 -DE/DX = 0.0 ! ! A36 A(16,15,22) 120.4096 -DE/DX = 0.0 ! ! A37 A(17,15,22) 106.9858 -DE/DX = 0.0 ! ! A38 A(7,17,15) 107.433 -DE/DX = 0.0 ! ! A39 A(7,17,18) 89.6243 -DE/DX = 0.0 ! ! A40 A(7,17,23) 99.5923 -DE/DX = 0.0 ! ! A41 A(13,17,15) 98.7774 -DE/DX = 0.0 ! ! A42 A(13,17,18) 127.6361 -DE/DX = 0.0 ! ! A43 A(13,17,23) 56.6841 -DE/DX = 0.0 ! ! A44 A(15,17,18) 125.9827 -DE/DX = 0.0 ! ! A45 A(15,17,23) 106.9863 -DE/DX = 0.0 ! ! A46 A(18,17,23) 120.4092 -DE/DX = 0.0 ! ! A47 A(22,21,23) 107.9181 -DE/DX = 0.0 ! ! A48 A(15,22,19) 134.8503 -DE/DX = 0.0 ! ! A49 A(15,22,21) 109.051 -DE/DX = 0.0 ! ! A50 A(19,22,21) 116.0985 -DE/DX = 0.0 ! ! A51 A(17,23,20) 134.8479 -DE/DX = 0.0 ! ! A52 A(17,23,21) 109.0501 -DE/DX = 0.0 ! ! A53 A(20,23,21) 116.1018 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3528 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3469 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0038 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.3394 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -155.3244 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 101.7595 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -168.9721 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 34.3641 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -68.552 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 168.9662 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -34.3613 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 68.5512 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.347 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 155.3255 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -101.7621 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 87.8191 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -156.8342 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.879 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.8876 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.4591 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.4143 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -173.3059 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -57.9592 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.996 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -68.4895 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 59.3722 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) 170.6959 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.751 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.3873 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) -68.0636 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7443 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.394 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) 49.9297 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.8861 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 156.8417 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -87.8139 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.3992 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.4436 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.9008 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -65.9849 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 57.9708 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 173.3152 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -59.3651 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 68.4983 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) -170.6877 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.3944 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7421 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 68.0719 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.3999 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.7366 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) -49.9226 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0055 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.0794 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 119.6516 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -119.6602 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2659 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0031 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.0689 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0051 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.274 -DE/DX = 0.0 ! ! D62 D(7,12,13,17) -40.3139 -DE/DX = 0.0 ! ! D63 D(9,12,13,17) 85.6367 -DE/DX = 0.0 ! ! D64 D(14,12,13,17) -156.306 -DE/DX = 0.0 ! ! D65 D(12,13,17,15) -71.417 -DE/DX = 0.0 ! ! D66 D(12,13,17,18) 79.0172 -DE/DX = 0.0 ! ! D67 D(12,13,17,23) -176.0279 -DE/DX = 0.0 ! ! D68 D(5,15,17,7) -0.0044 -DE/DX = 0.0 ! ! D69 D(5,15,17,18) -102.6844 -DE/DX = 0.0 ! ! D70 D(5,15,17,23) 106.1692 -DE/DX = 0.0 ! ! D71 D(16,15,17,7) 102.6866 -DE/DX = 0.0 ! ! D72 D(16,15,17,13) 151.1328 -DE/DX = 0.0 ! ! D73 D(16,15,17,18) 0.0066 -DE/DX = 0.0 ! ! D74 D(16,15,17,23) -151.1398 -DE/DX = 0.0 ! ! D75 D(22,15,17,7) -106.1774 -DE/DX = 0.0 ! ! D76 D(22,15,17,13) -57.7312 -DE/DX = 0.0 ! ! D77 D(22,15,17,18) 151.1425 -DE/DX = 0.0 ! ! D78 D(22,15,17,23) -0.0038 -DE/DX = 0.0 ! ! D79 D(5,15,22,19) 69.0641 -DE/DX = 0.0 ! ! D80 D(5,15,22,21) -111.1083 -DE/DX = 0.0 ! ! D81 D(16,15,22,19) -26.1858 -DE/DX = 0.0 ! ! D82 D(16,15,22,21) 153.6418 -DE/DX = 0.0 ! ! D83 D(17,15,22,19) -179.2517 -DE/DX = 0.0 ! ! D84 D(17,15,22,21) 0.5759 -DE/DX = 0.0 ! ! D85 D(7,17,23,20) -69.0629 -DE/DX = 0.0 ! ! D86 D(7,17,23,21) 111.1044 -DE/DX = 0.0 ! ! D87 D(13,17,23,20) -91.3006 -DE/DX = 0.0 ! ! D88 D(13,17,23,21) 88.8668 -DE/DX = 0.0 ! ! D89 D(15,17,23,20) 179.2632 -DE/DX = 0.0 ! ! D90 D(15,17,23,21) -0.5694 -DE/DX = 0.0 ! ! D91 D(18,17,23,20) 26.1857 -DE/DX = 0.0 ! ! D92 D(18,17,23,21) -153.647 -DE/DX = 0.0 ! ! D93 D(23,21,22,15) -0.9321 -DE/DX = 0.0 ! ! D94 D(23,21,22,19) 178.9318 -DE/DX = 0.0 ! ! D95 D(22,21,23,17) 0.9297 -DE/DX = 0.0 ! ! D96 D(22,21,23,20) -178.9382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RAM1|ZDO|C10H10O3|BN711|29-Oct-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-1.2585496722,-0.7591614209,0.2276672621|H,-1 .9962076727,-1.1925391584,-0.4629217492|C,-0.7829521549,0.5391658476,0 .0300501804|H,-1.1417384839,1.1399919773,-0.8179772999|C,-0.6285071245 ,-1.5508347795,1.1871721191|H,-0.8456782304,-2.6295137242,1.2523428823 |C,0.2945246315,0.9691512749,0.8036543076|H,0.8168840893,1.9090749966, 0.5615258134|C,-0.0879581097,-0.9210344679,2.4243445711|H,-0.922044536 9,-0.8980154631,3.1806593981|H,0.7209568486,-1.5640517073,2.8666087154 |C,0.4302086773,0.4938298823,2.2090367796|H,1.5011784838,0.5664426157, 2.5424914584|H,-0.1522975354,1.20389217,2.8607555284|C,1.1950799175,-1 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:37:02 2013.