Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2032. 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 11-Dec-2015 ****************************************** %chk=D:\Transition states\QST2 ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,noeigen) freq am1 geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 1/5=1,11=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=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 O -1.32275 -6.92062 1.33239 O -3.42768 -6.74571 0.58194 O 0.7705 -6.52548 2.03004 C -0.26674 -6.03483 1.62592 C -0.73351 -4.64037 1.33414 C -1.95463 -4.71064 0.85817 C -2.41277 -6.14745 0.88517 C -0.57331 -4.55011 2.92354 C -1.18415 -5.72316 2.67534 C -2.48246 -5.76046 2.03196 C -3.21137 -4.62133 1.8444 C -2.65158 -3.29362 2.208 C -1.16178 -3.24996 2.50907 H 0.41502 -4.50029 3.40452 H -0.7289 -6.68415 2.95585 H -2.87989 -6.74566 1.7476 H -4.20096 -4.62836 1.3635 H -2.88182 -2.54364 1.40388 H -0.97637 -2.49081 3.31618 H -0.60691 -2.89349 1.59633 H -3.22653 -2.97433 3.12208 H -0.08358 -3.7783 1.48789 H -2.63847 -3.91861 0.55118 Add virtual bond connecting atoms C7 and H16 Dist= 2.17D+00. Add virtual bond connecting atoms H22 and H20 Dist= 1.95D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.20513 -0.00093 -0.10723 O 2.00347 2.20842 -0.04 O 1.99945 -2.20996 -0.04001 C 1.45268 -1.14269 0.18326 C 0.10244 -0.7734 0.75282 C 0.10298 0.77524 0.75092 C 1.45421 1.14233 0.18253 C -1.07445 -1.28936 -0.08804 C -0.99212 -0.67379 -1.45644 C -0.99301 0.6702 -1.45825 C -1.07343 1.28993 -0.09194 C -2.35408 0.76498 0.57632 C -2.35515 -0.76133 0.57724 H -1.06588 -2.40684 -0.12495 H -0.94222 -1.31877 -2.33819 H -0.94574 1.31238 -2.34228 H -1.06392 2.40729 -0.13214 H -2.41687 1.15641 1.62301 H -3.24215 -1.14886 0.0152 H -2.42058 -1.15107 1.62442 H -3.24149 1.15313 0.01537 H 0.02713 -1.18069 1.79477 H 0.0269 1.1841 1.79222 Iteration 1 RMS(Cart)= 0.06734374 RMS(Int)= 0.86079694 Iteration 2 RMS(Cart)= 0.05220750 RMS(Int)= 0.85877120 Iteration 3 RMS(Cart)= 0.04827566 RMS(Int)= 0.86164894 Iteration 4 RMS(Cart)= 0.03245358 RMS(Int)= 0.86634495 Iteration 5 RMS(Cart)= 0.02415570 RMS(Int)= 0.87030409 Iteration 6 RMS(Cart)= 0.01888004 RMS(Int)= 0.87321014 Iteration 7 RMS(Cart)= 0.01415577 RMS(Int)= 0.87511253 Iteration 8 RMS(Cart)= 0.01156782 RMS(Int)= 0.87652088 Iteration 9 RMS(Cart)= 0.00949619 RMS(Int)= 0.87765153 Iteration 10 RMS(Cart)= 0.00257970 RMS(Int)= 0.87819837 Iteration 11 RMS(Cart)= 0.00042920 RMS(Int)= 0.87838224 Iteration 12 RMS(Cart)= 0.00015745 RMS(Int)= 0.87844994 Iteration 13 RMS(Cart)= 0.00006322 RMS(Int)= 0.87847591 Iteration 14 RMS(Cart)= 0.00002674 RMS(Int)= 0.87848617 Iteration 15 RMS(Cart)= 0.00001172 RMS(Int)= 0.87849032 Iteration 16 RMS(Cart)= 0.00000526 RMS(Int)= 0.87849202 Iteration 17 RMS(Cart)= 0.00000239 RMS(Int)= 0.87849273 Iteration 18 RMS(Cart)= 0.00000110 RMS(Int)= 0.87849303 Iteration 19 RMS(Cart)= 0.00000050 RMS(Int)= 0.87849316 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.87849321 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.87849323 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.87849324 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.87849325 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.87849325 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.87849325 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.87849325 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.87849325 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.87849325 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.6631 2.6632 -0.0107 0.0002 -0.0151 2 2.6631 2.6757 -0.0105 0.0126 -1.2092 3 2.2989 2.3019 0.0030 0.0030 4 2.2989 2.3020 0.0031 0.0031 5 2.8330 2.8280 0.0114 -0.0051 -0.4434 6 2.4802 2.7138 0.2231 0.2335 1.0467 7 3.0236 2.9926 -0.0608 -0.0309 0.5088 8 2.0608 2.0812 0.0291 0.0204 0.7034 9 2.8503 2.8339 0.0027 -0.0164 10 3.0236 3.0559 -0.0605 0.0323 -0.5344 11 2.0608 2.0898 0.0291 0.0291 1.0000 12 2.1710 4.2912 2.2098 2.1202 0.9594 13 2.5429 2.7238 0.1484 0.1809 1.2184 14 2.8083 2.9041 0.0479 0.0958 2.0017 15 2.0792 2.0961 0.0169 0.0169 1.0000 16 2.7391 2.6478 -0.0997 -0.0913 0.9160 17 2.0782 2.0724 -0.0058 -0.0058 18 2.5801 2.7513 0.1296 0.1712 1.3212 19 2.0782 2.1107 -0.0057 0.0325 20 2.8083 2.8433 0.0481 0.0351 0.7293 21 2.0792 2.0961 0.0169 0.0169 1.0000 22 2.8734 2.8360 0.0054 -0.0375 23 2.1230 2.1190 -0.0039 -0.0039 24 2.1280 2.1216 -0.0064 -0.0064 25 2.1230 2.1191 -0.0039 -0.0039 26 2.1280 2.1080 -0.0064 -0.0200 27 1.9534 3.2187 1.3418 1.2653 0.9430 28 1.8764 1.9263 0.0184 0.0499 2.7153 29 2.0427 2.0395 -0.0108 -0.0032 0.2983 30 1.8868 1.8971 0.0259 0.0102 0.3952 31 2.3536 2.3466 -0.0153 -0.0070 0.4589 32 1.8865 1.8440 -0.0348 -0.0425 1.2205 33 1.3979 1.6556 0.2902 0.2577 0.8883 34 2.1203 2.0783 -0.1111 -0.0421 0.3786 35 2.0448 1.9978 -0.0659 -0.0469 0.7127 36 2.2757 2.2491 -0.1659 -0.0266 0.1603 37 1.3240 1.5077 0.2944 0.1837 0.6241 38 1.9040 1.8962 -0.0435 -0.0078 0.1795 39 2.0993 1.9961 -0.0932 -0.1032 1.1077 40 2.2740 2.2117 -0.1656 -0.0622 0.3758 41 1.3731 1.6355 0.3030 0.2624 0.8659 42 2.1018 2.1059 -0.1019 0.0040 -0.0396 43 1.2030 1.4436 0.3549 0.2406 0.6780 44 2.0427 2.0471 -0.0109 0.0044 -0.4052 45 1.8685 1.8592 0.0350 -0.0093 -0.2657 46 1.3598 1.5077 0.2367 0.1479 0.6248 47 2.3709 2.3679 -0.0237 -0.0029 0.1243 48 1.1503 1.3661 0.2780 0.2157 0.7760 49 2.2562 1.7270 -0.5115 -0.5291 1.0346 50 1.2892 1.5773 0.3031 0.2881 0.9504 51 1.3002 1.5374 0.2804 0.2372 0.8459 52 2.1256 2.0221 -0.0997 -0.1035 1.0384 53 2.1311 2.1460 -0.1283 0.0149 -0.1161 54 2.1269 2.0228 -0.0837 -0.1041 1.2431 55 2.0242 2.0196 -0.0404 -0.0045 0.1121 56 2.1070 2.0789 -0.0564 -0.0282 0.4992 57 2.1256 2.0949 -0.0184 -0.0307 1.6651 58 2.0505 2.1063 0.0749 0.0558 0.7448 59 2.1150 2.0351 -0.0602 -0.0798 1.3272 60 2.0505 2.1401 0.0746 0.0896 1.2019 61 2.1165 2.1079 -0.0138 -0.0086 0.6201 62 1.1797 1.5138 0.3583 0.3341 0.9324 63 1.4755 1.6247 0.1922 0.1492 0.7763 64 2.0227 1.9910 -0.0482 -0.0317 0.6587 65 2.1068 2.1150 -0.1161 0.0082 -0.0704 66 2.1352 2.1156 -0.0878 -0.0196 0.2230 67 2.0392 1.9585 -0.0479 -0.0806 1.6837 68 2.0299 2.0306 -0.0548 0.0006 -0.0115 69 1.9221 1.9106 -0.0054 -0.0115 70 1.8334 1.8630 0.0338 0.0296 0.8741 71 1.9001 1.8816 0.0137 -0.0185 -1.3521 72 1.9086 1.8656 0.0080 -0.0429 73 1.8620 1.9099 0.0083 0.0479 74 2.0021 1.9524 -0.0407 -0.0497 1.2207 75 1.9023 1.8885 -0.0007 -0.0138 76 1.8838 1.9496 0.0138 0.0659 4.7571 77 1.9001 1.9048 0.0123 0.0048 0.3875 78 1.9086 1.9162 0.0093 0.0076 79 1.8620 1.8488 0.0083 -0.0132 80 1.1381 1.1358 -0.0955 -0.0023 0.0242 81 1.6344 1.6251 -0.0264 -0.0093 0.3525 82 1.9711 1.8519 -0.2011 -0.1193 0.5930 83 -3.1412 -3.0819 3.1362 0.0592 0.0189 84 -0.0062 0.0621 -0.0129 0.0683 -5.2782 85 -3.1412 -3.0721 0.0042 0.0691 86 0.0420 -0.0510 -0.0055 -0.0930 87 -2.1866 -1.7662 0.4570 0.4204 0.9200 88 -0.0376 -0.0470 0.0288 -0.0094 -0.3259 89 1.9781 1.9967 0.0597 0.0186 0.3119 90 3.1397 -2.7408 -2.5967 -5.8806 2.2646 91 3.0956 3.0976 0.0197 0.0020 0.0992 92 -1.1719 -1.1419 0.0505 0.0300 0.5930 93 -0.0102 0.4038 0.5357 0.4140 0.7728 94 0.0629 0.0158 -0.0322 -0.0471 1.4632 95 1.5951 1.8163 0.2629 0.2212 0.8413 96 3.1150 -2.7311 -2.5791 -5.8462 2.2667 97 -1.4720 -1.7811 -0.3254 -0.3091 0.9498 98 0.0602 0.0194 -0.0303 -0.0408 1.3454 99 1.5801 1.7551 0.2692 0.1750 0.6501 100 -3.1187 2.6499 2.5798 5.7686 2.2361 101 -1.5865 -1.8328 -0.2667 -0.2463 0.9233 102 -0.0666 -0.0971 0.0328 -0.0304 -0.9278 103 -0.7669 -0.9041 -0.1511 -0.1372 0.9078 104 -3.0511 -3.0502 -0.0166 0.0008 -0.0498 105 1.2901 1.1771 -0.1022 -0.1129 1.1052 106 1.0717 1.0096 -0.0598 -0.0621 1.0388 107 -1.2125 -1.1366 0.0747 0.0759 1.0162 108 3.1286 3.0908 -0.0109 -0.0379 3.4843 109 -2.9697 -2.9793 3.0300 -0.0096 -0.0032 110 1.0293 1.1577 0.0229 0.1284 5.6146 111 -0.9128 -0.8981 -0.0627 0.0146 -0.2334 112 -2.7634 -2.7049 0.0157 0.0585 3.7353 113 0.4228 1.0017 0.5680 0.5789 1.0191 114 -0.0680 0.0202 0.0253 0.0883 3.4885 115 3.1267 3.0083 -3.1292 -0.1184 0.0378 116 1.4707 1.5712 0.1214 0.1005 0.8279 117 -2.1337 -2.0265 0.0192 0.1071 5.5827 118 1.0611 0.9616 0.0062 -0.0995 119 -3.1305 2.7954 2.5929 5.9259 2.2855 120 0.0643 -0.4996 -0.5617 -0.5639 1.0040 121 -1.5918 -1.9368 -0.4527 -0.3450 0.7622 122 -1.1725 -1.0741 0.1109 0.0984 0.8877 123 1.0348 1.0392 0.0148 0.0044 0.2973 124 3.0810 3.0642 -3.0937 -0.0167 0.0054 125 0.6710 0.8876 0.2001 0.2167 1.0830 126 2.8783 3.0009 0.1039 0.1226 1.1796 127 -1.3587 -1.2572 0.1371 0.1015 0.7405 128 2.9242 2.9900 -3.0060 0.0657 -0.0219 129 -1.1517 -1.1800 0.0395 -0.0283 -0.7171 130 0.8945 0.8451 0.0727 -0.0494 -0.6803 131 1.6182 1.5791 -0.1121 -0.0392 0.3495 132 -2.4444 -2.6300 -0.1802 -0.1856 1.0298 133 -0.1666 -0.2741 -0.1576 -0.1074 0.6819 134 -1.0788 -1.0219 0.0386 0.0569 1.4717 135 2.0714 2.0354 0.0364 -0.0360 -0.9881 136 -0.0432 0.5133 0.5240 0.5565 1.0619 137 3.1070 -2.7126 -2.6198 -5.8196 2.2214 138 -3.1342 -3.1025 -0.0011 0.0317 139 0.0160 -0.0451 -0.0033 -0.0611 140 1.3583 1.2489 -0.1455 -0.1094 0.7518 141 -2.7898 -2.9355 -0.1572 -0.1457 0.9268 142 -0.7739 -0.9071 -0.1401 -0.1332 0.9506 143 0.3279 -0.3080 -0.6449 -0.6358 0.9860 144 2.4630 1.7908 -0.6566 -0.6722 1.0237 145 -1.8043 -2.4640 -0.6395 -0.6597 1.0315 146 -2.8615 -2.9762 -0.1261 -0.1147 0.9095 147 -0.7264 -0.8774 -0.1378 -0.1510 1.0956 148 1.2895 1.1510 -0.1207 -0.1385 1.1472 149 -0.1758 -0.1272 0.0889 0.0486 0.5471 150 3.0190 3.0097 -3.0771 -0.0093 0.0030 151 2.9575 3.0992 0.0908 0.1417 1.5603 152 -0.1308 -0.0471 0.0664 0.0837 1.2603 153 1.2742 1.1711 -0.1380 -0.1031 0.7473 154 0.0768 -0.4282 -0.5420 -0.5050 0.9317 155 -3.1356 -3.0822 3.1347 0.0534 0.0170 156 -1.9226 -1.9658 -0.1124 -0.0432 0.3845 157 -3.1201 2.7180 2.6251 5.8381 2.2239 158 -0.0492 0.0641 0.0187 0.1133 6.0696 159 -1.7570 -1.8506 -0.1385 -0.0935 0.6753 160 1.4378 1.2861 -0.1628 -0.1517 0.9320 161 -0.8277 -0.9260 -0.1211 -0.0983 0.8119 162 1.3440 1.2116 -0.1461 -0.1323 0.9054 163 -2.9403 -3.0061 3.0210 -0.0657 -0.0218 164 0.2169 0.6108 0.3715 0.3939 1.0603 165 2.3886 2.7484 0.3464 0.3598 1.0388 166 -1.8957 -1.4693 0.3720 0.4264 1.1463 167 -2.8577 -2.9785 2.9848 -0.1208 -0.0405 168 -0.6860 -0.8409 -0.1819 -0.1548 0.8511 169 1.3129 1.2246 -0.1563 -0.0882 0.5645 170 -0.4016 -0.2253 0.2017 0.1763 0.8744 171 -2.5380 -2.3145 0.2212 0.2235 1.0103 172 1.7170 1.9494 0.1984 0.2324 1.1715 173 -2.5845 -2.3780 0.2372 0.2065 0.8705 174 1.5623 1.8159 0.2567 0.2536 0.9880 175 -0.4659 -0.2033 0.2339 0.2626 1.1224 176 1.6705 1.8533 0.2143 0.1828 0.8533 177 -0.4659 -0.2359 0.2338 0.2300 0.9837 178 -2.4940 -2.2551 0.2110 0.2389 1.1323 179 0.1442 0.3357 0.1972 0.1916 0.9712 180 -2.0446 -1.8406 0.2328 0.2040 0.8762 181 2.1864 2.3881 0.2081 0.2018 0.9694 182 1.0536 0.6077 -0.5187 -0.4460 0.8598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4093 1.4092 1.3979 estimate D2E/DX2 ! ! R2 R(1,7) 1.4159 1.4092 1.3982 estimate D2E/DX2 ! ! R3 R(2,7) 1.2181 1.2165 1.2197 estimate D2E/DX2 ! ! R4 R(3,4) 1.2182 1.2165 1.2198 estimate D2E/DX2 ! ! R5 R(4,5) 1.4965 1.4992 1.5113 estimate D2E/DX2 ! ! R6 R(5,6) 1.4361 1.3125 1.5486 estimate D2E/DX2 ! ! R7 R(5,8) 1.5836 1.6 1.5357 estimate D2E/DX2 ! ! R8 R(5,22) 1.1013 1.0905 1.1213 estimate D2E/DX2 ! ! R9 R(6,7) 1.4996 1.5083 1.5112 estimate D2E/DX2 ! ! R10 R(6,11) 1.6171 1.6 1.536 estimate D2E/DX2 ! ! R11 R(6,23) 1.1059 1.0905 1.1213 estimate D2E/DX2 ! ! R12 R(7,16) 2.2708 1.1488 3.4876 estimate D2E/DX2 ! ! R13 R(8,9) 1.4413 1.3456 1.5027 estimate D2E/DX2 ! ! R14 R(8,13) 1.5368 1.4861 1.5368 estimate D2E/DX2 ! ! R15 R(8,14) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R16 R(9,10) 1.4012 1.4495 1.344 estimate D2E/DX2 ! ! R17 R(9,15) 1.0967 1.0997 1.0936 estimate D2E/DX2 ! ! R18 R(10,11) 1.4559 1.3653 1.5024 estimate D2E/DX2 ! ! R19 R(10,16) 1.1169 1.0997 1.0937 estimate D2E/DX2 ! ! R20 R(11,12) 1.5046 1.4861 1.5369 estimate D2E/DX2 ! ! R21 R(11,17) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R22 R(12,13) 1.5007 1.5205 1.5263 estimate D2E/DX2 ! ! R23 R(12,18) 1.1213 1.1234 1.1193 estimate D2E/DX2 ! ! R24 R(12,21) 1.1227 1.1261 1.1193 estimate D2E/DX2 ! ! R25 R(13,19) 1.1214 1.1234 1.1193 estimate D2E/DX2 ! ! R26 R(13,20) 1.1155 1.1261 1.1193 estimate D2E/DX2 ! ! R27 R(20,22) 1.7033 1.0337 2.4538 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.3677 107.5091 109.6146 estimate D2E/DX2 ! ! A2 A(1,4,3) 116.8549 117.0389 115.8056 estimate D2E/DX2 ! ! A3 A(1,4,5) 108.6951 108.108 111.0788 estimate D2E/DX2 ! ! A4 A(3,4,5) 134.4498 134.8517 133.1002 estimate D2E/DX2 ! ! A5 A(4,5,6) 105.6524 108.0865 104.0979 estimate D2E/DX2 ! ! A6 A(4,5,8) 94.861 80.0931 113.3437 estimate D2E/DX2 ! ! A7 A(4,5,22) 119.0763 121.4869 108.7522 estimate D2E/DX2 ! ! A8 A(6,5,8) 114.4663 117.1562 109.6074 estimate D2E/DX2 ! ! A9 A(6,5,22) 128.8638 130.3875 111.3714 estimate D2E/DX2 ! ! A10 A(8,5,22) 86.3847 75.8583 109.5907 estimate D2E/DX2 ! ! A11 A(5,6,7) 108.6457 109.0934 104.1045 estimate D2E/DX2 ! ! A12 A(5,6,11) 114.3674 120.2823 109.6025 estimate D2E/DX2 ! ! A13 A(5,6,23) 126.723 130.2882 111.3133 estimate D2E/DX2 ! ! A14 A(7,6,11) 93.7048 78.6714 113.3935 estimate D2E/DX2 ! ! A15 A(7,6,23) 120.6579 120.4266 108.7474 estimate D2E/DX2 ! ! A16 A(11,6,23) 82.7144 68.9262 109.5997 estimate D2E/DX2 ! ! A17 A(1,7,2) 117.2925 117.0389 115.7869 estimate D2E/DX2 ! ! A18 A(1,7,6) 106.5268 107.0599 111.0725 estimate D2E/DX2 ! ! A19 A(1,7,16) 86.3849 77.912 105.0359 estimate D2E/DX2 ! ! A20 A(2,7,6) 135.6718 135.8406 133.1245 estimate D2E/DX2 ! ! A21 A(2,7,16) 78.271 65.91 97.7693 estimate D2E/DX2 ! ! A22 A(6,7,16) 98.9517 129.2688 70.6604 estimate D2E/DX2 ! ! A23 A(5,8,9) 90.3736 73.8685 108.6015 estimate D2E/DX2 ! ! A24 A(5,8,13) 88.0854 74.4937 106.6296 estimate D2E/DX2 ! ! A25 A(5,8,14) 115.8556 121.7858 110.3645 estimate D2E/DX2 ! ! A26 A(9,8,13) 122.9586 122.1049 107.4045 estimate D2E/DX2 ! ! A27 A(9,8,14) 115.8976 121.8608 112.2666 estimate D2E/DX2 ! ! A28 A(13,8,14) 115.7164 115.9757 111.3514 estimate D2E/DX2 ! ! A29 A(8,9,10) 119.1096 120.7239 114.2568 estimate D2E/DX2 ! ! A30 A(8,9,15) 120.0306 121.789 119.6769 estimate D2E/DX2 ! ! A31 A(10,9,15) 120.6809 117.4854 126.0658 estimate D2E/DX2 ! ! A32 A(9,10,11) 116.6045 121.1787 114.2855 estimate D2E/DX2 ! ! A33 A(9,10,16) 122.6215 117.4854 126.0319 estimate D2E/DX2 ! ! A34 A(11,10,16) 120.7734 121.2638 119.6821 estimate D2E/DX2 ! ! A35 A(6,11,10) 86.7337 67.5899 108.6513 estimate D2E/DX2 ! ! A36 A(6,11,12) 93.0889 84.5381 106.5674 estimate D2E/DX2 ! ! A37 A(6,11,17) 114.0732 115.8923 110.3693 estimate D2E/DX2 ! ! A38 A(10,11,12) 121.1794 120.711 107.405 estimate D2E/DX2 ! ! A39 A(10,11,17) 121.2143 122.3359 112.2745 estimate D2E/DX2 ! ! A40 A(12,11,17) 112.2161 116.8363 111.3483 estimate D2E/DX2 ! ! A41 A(11,12,13) 116.3428 116.3066 110.0227 estimate D2E/DX2 ! ! A42 A(11,12,18) 109.4679 110.1277 109.5058 estimate D2E/DX2 ! ! A43 A(11,12,21) 106.7405 105.0469 108.9217 estimate D2E/DX2 ! ! A44 A(13,12,18) 107.8065 108.866 110.4333 estimate D2E/DX2 ! ! A45 A(13,12,21) 106.8936 109.353 110.2753 estimate D2E/DX2 ! ! A46 A(18,12,21) 109.4288 106.6839 107.6334 estimate D2E/DX2 ! ! A47 A(8,13,12) 111.8643 114.7133 110.0454 estimate D2E/DX2 ! ! A48 A(8,13,19) 108.2009 108.9941 108.9091 estimate D2E/DX2 ! ! A49 A(8,13,20) 111.7053 107.9317 109.5182 estimate D2E/DX2 ! ! A50 A(12,13,19) 109.1384 108.866 110.2717 estimate D2E/DX2 ! ! A51 A(12,13,20) 109.7901 109.353 110.415 estimate D2E/DX2 ! ! A52 A(19,13,20) 105.9261 106.6839 107.6321 estimate D2E/DX2 ! ! A53 A(7,16,10) 65.0765 65.2092 54.2639 estimate D2E/DX2 ! ! A54 A(13,20,22) 93.1102 93.6427 90.6211 estimate D2E/DX2 ! ! A55 A(5,22,20) 106.1041 112.9376 89.8912 estimate D2E/DX2 ! ! D1 D(7,1,4,3) -176.5816 -179.9751 179.4014 estimate D2E/DX2 ! ! D2 D(7,1,4,5) 3.5568 -0.3551 -1.8373 estimate D2E/DX2 ! ! D3 D(4,1,7,2) -176.0174 -179.9751 -179.4904 estimate D2E/DX2 ! ! D4 D(4,1,7,6) -2.9218 2.4078 1.7765 estimate D2E/DX2 ! ! D5 D(4,1,7,16) -101.1945 -125.2819 -72.9172 estimate D2E/DX2 ! ! D6 D(1,4,5,6) -2.6951 -2.1565 1.1488 estimate D2E/DX2 ! ! D7 D(1,4,5,8) 114.4014 113.3346 120.1763 estimate D2E/DX2 ! ! D8 D(1,4,5,22) -157.0381 179.893 -117.6709 estimate D2E/DX2 ! ! D9 D(3,4,5,6) 177.478 177.3661 179.6214 estimate D2E/DX2 ! ! D10 D(3,4,5,8) -65.4255 -67.1428 -61.3511 estimate D2E/DX2 ! ! D11 D(3,4,5,22) 23.135 -0.5843 60.8017 estimate D2E/DX2 ! ! D12 D(4,5,6,7) 0.9044 3.6044 -0.0862 estimate D2E/DX2 ! ! D13 D(4,5,6,11) 104.0658 91.3931 121.5185 estimate D2E/DX2 ! ! D14 D(4,5,6,23) -156.4833 178.4782 -117.0706 estimate D2E/DX2 ! ! D15 D(8,5,6,7) -102.05 -84.3392 -121.631 estimate D2E/DX2 ! ! D16 D(8,5,6,11) 1.1115 3.4495 -0.0262 estimate D2E/DX2 ! ! D17 D(8,5,6,23) 100.5623 90.5346 121.3846 estimate D2E/DX2 ! ! D18 D(22,5,6,7) 151.8268 -178.6903 116.928 estimate D2E/DX2 ! ! D19 D(22,5,6,11) -105.0118 -90.9016 -121.4672 estimate D2E/DX2 ! ! D20 D(22,5,6,23) -5.5609 -3.8165 -0.0564 estimate D2E/DX2 ! ! D21 D(4,5,8,9) -51.8 -43.9388 -61.2584 estimate D2E/DX2 ! ! D22 D(4,5,8,13) -174.7653 -174.8128 -176.7198 estimate D2E/DX2 ! ! D23 D(4,5,8,14) 67.4433 73.9147 62.2039 estimate D2E/DX2 ! ! D24 D(6,5,8,9) 57.8446 61.4049 54.5502 estimate D2E/DX2 ! ! D25 D(6,5,8,13) -65.1207 -69.4691 -60.9112 estimate D2E/DX2 ! ! D26 D(6,5,8,14) 177.0879 179.2583 178.0125 estimate D2E/DX2 ! ! D27 D(22,5,8,9) -170.703 -170.1514 177.0567 estimate D2E/DX2 ! ! D28 D(22,5,8,13) 66.3318 58.9746 61.5953 estimate D2E/DX2 ! ! D29 D(22,5,8,14) -51.4597 -52.298 -59.481 estimate D2E/DX2 ! ! D30 D(4,5,22,20) -154.9806 -158.331 -156.5371 estimate D2E/DX2 ! ! D31 D(6,5,22,20) 57.3941 24.2272 89.3158 estimate D2E/DX2 ! ! D32 D(5,6,7,1) 1.1597 -3.8981 -0.9984 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 172.3656 179.1491 -179.4354 estimate D2E/DX2 ! ! D34 D(5,6,7,16) 90.0228 84.2652 98.1741 estimate D2E/DX2 ! ! D35 D(11,6,7,1) -116.1114 -122.2492 -120.0503 estimate D2E/DX2 ! ! D36 D(11,6,7,2) 55.0945 60.798 61.5127 estimate D2E/DX2 ! ! D37 D(23,6,7,1) 160.1663 -179.3646 117.7552 estimate D2E/DX2 ! ! D38 D(23,6,7,2) -28.6278 3.6826 -60.6818 estimate D2E/DX2 ! ! D39 D(23,6,7,16) -110.9706 -91.2013 -143.0723 estimate D2E/DX2 ! ! D40 D(5,6,11,10) -61.5412 -67.1808 -54.4752 estimate D2E/DX2 ! ! D41 D(5,6,11,12) 59.5389 59.2875 60.9792 estimate D2E/DX2 ! ! D42 D(5,6,11,17) 175.5682 176.5258 -177.9837 estimate D2E/DX2 ! ! D43 D(7,6,11,10) 50.8572 38.4439 61.3684 estimate D2E/DX2 ! ! D44 D(7,6,11,12) 171.9373 164.9123 176.8228 estimate D2E/DX2 ! ! D45 D(7,6,11,17) -72.0334 -77.8494 -62.1401 estimate D2E/DX2 ! ! D46 D(23,6,11,10) 171.312 167.5469 -176.9121 estimate D2E/DX2 ! ! D47 D(23,6,11,12) -67.6078 -65.9847 -61.4577 estimate D2E/DX2 ! ! D48 D(23,6,11,17) 48.4215 51.2536 59.5794 estimate D2E/DX2 ! ! D49 D(1,7,16,10) 90.4733 92.7188 79.87 estimate D2E/DX2 ! ! D50 D(2,7,16,10) -150.6869 -140.0516 -160.7058 estimate D2E/DX2 ! ! D51 D(6,7,16,10) -15.703 -9.5466 -27.6044 estimate D2E/DX2 ! ! D52 D(5,8,9,10) -58.5506 -61.8083 -57.3811 estimate D2E/DX2 ! ! D53 D(5,8,9,15) 116.6219 118.6829 122.8545 estimate D2E/DX2 ! ! D54 D(13,8,9,10) 29.4097 -2.473 57.5766 estimate D2E/DX2 ! ! D55 D(13,8,9,15) -155.4178 178.0182 -122.1879 estimate D2E/DX2 ! ! D56 D(14,8,9,10) -177.7575 -179.5737 -179.6955 estimate D2E/DX2 ! ! D57 D(14,8,9,15) -2.585 0.9176 0.54 estimate D2E/DX2 ! ! D58 D(5,8,13,12) 71.5573 77.823 61.1539 estimate D2E/DX2 ! ! D59 D(5,8,13,19) -168.1906 -159.8418 -177.8592 estimate D2E/DX2 ! ! D60 D(5,8,13,20) -51.9736 -44.3417 -60.3991 estimate D2E/DX2 ! ! D61 D(9,8,13,12) -17.6463 18.7846 -55.1099 estimate D2E/DX2 ! ! D62 D(9,8,13,19) 102.6058 141.1198 65.877 estimate D2E/DX2 ! ! D63 D(9,8,13,20) -141.1772 -103.3801 -176.6629 estimate D2E/DX2 ! ! D64 D(14,8,13,12) -170.524 -163.9545 -178.4015 estimate D2E/DX2 ! ! D65 D(14,8,13,19) -50.2719 -41.6193 -57.4147 estimate D2E/DX2 ! ! D66 D(14,8,13,20) 65.9451 73.8809 60.0455 estimate D2E/DX2 ! ! D67 D(8,9,10,11) -7.2879 -10.0748 0.1122 estimate D2E/DX2 ! ! D68 D(8,9,10,16) 172.442 172.9753 -179.6295 estimate D2E/DX2 ! ! D69 D(15,9,10,11) 177.5718 169.4545 179.8591 estimate D2E/DX2 ! ! D70 D(15,9,10,16) -2.6983 -7.4954 0.1174 estimate D2E/DX2 ! ! D71 D(9,10,11,6) 67.1009 73.0082 57.1983 estimate D2E/DX2 ! ! D72 D(9,10,11,12) -24.5351 4.3981 -57.7119 estimate D2E/DX2 ! ! D73 D(9,10,11,17) -176.5944 -179.6549 179.5587 estimate D2E/DX2 ! ! D74 D(16,10,11,6) -112.6343 -110.1574 -123.0421 estimate D2E/DX2 ! ! D75 D(16,10,11,12) 155.7296 -178.7675 122.0476 estimate D2E/DX2 ! ! D76 D(16,10,11,17) 3.6703 -2.8205 -0.6817 estimate D2E/DX2 ! ! D77 D(9,10,16,7) -106.0313 -100.6715 -116.5462 estimate D2E/DX2 ! ! D78 D(11,10,16,7) 73.6876 82.3813 63.7248 estimate D2E/DX2 ! ! D79 D(6,11,12,13) -53.0552 -47.424 -61.2964 estimate D2E/DX2 ! ! D80 D(6,11,12,18) 69.4221 77.0034 60.2567 estimate D2E/DX2 ! ! D81 D(6,11,12,21) -172.2353 -168.4681 177.7186 estimate D2E/DX2 ! ! D82 D(10,11,12,13) 34.9942 12.4275 54.9944 estimate D2E/DX2 ! ! D83 D(10,11,12,18) 157.4714 136.855 176.5475 estimate D2E/DX2 ! ! D84 D(10,11,12,21) -84.1859 -108.6166 -65.9906 estimate D2E/DX2 ! ! D85 D(17,11,12,13) -170.6551 -163.735 178.2942 estimate D2E/DX2 ! ! D86 D(17,11,12,18) -48.1778 -39.3076 -60.1527 estimate D2E/DX2 ! ! D87 D(17,11,12,21) 70.1649 75.2209 57.3092 estimate D2E/DX2 ! ! D88 D(11,12,13,8) -12.9086 -23.0114 0.0966 estimate D2E/DX2 ! ! D89 D(11,12,13,19) -132.6116 -145.4159 -120.0695 estimate D2E/DX2 ! ! D90 D(11,12,13,20) 111.6952 98.3793 121.1134 estimate D2E/DX2 ! ! D91 D(18,12,13,8) -136.2517 -148.0828 -120.9016 estimate D2E/DX2 ! ! D92 D(18,12,13,19) 104.0453 89.5127 118.9323 estimate D2E/DX2 ! ! D93 D(18,12,13,20) -11.6479 -26.6921 0.1151 estimate D2E/DX2 ! ! D94 D(21,12,13,8) 106.1884 95.7124 120.2659 estimate D2E/DX2 ! ! D95 D(21,12,13,19) -13.5145 -26.6921 0.0998 estimate D2E/DX2 ! ! D96 D(21,12,13,20) -129.2077 -142.897 -118.7173 estimate D2E/DX2 ! ! D97 D(8,13,20,22) 19.2367 8.2613 30.8629 estimate D2E/DX2 ! ! D98 D(12,13,20,22) -105.459 -117.1471 -90.4673 estimate D2E/DX2 ! ! D99 D(19,13,20,22) 136.8299 125.2688 149.1208 estimate D2E/DX2 ! ! D100 D(13,20,22,5) 34.8165 60.3692 0.9272 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.188681 -6.984441 0.890120 2 8 0 -3.313849 -6.842528 0.159428 3 8 0 0.899786 -6.658868 1.634034 4 6 0 -0.151706 -6.131302 1.317920 5 6 0 -0.643257 -4.718575 1.272308 6 6 0 -1.976085 -4.789008 0.742276 7 6 0 -2.314038 -6.227087 0.484143 8 6 0 -0.571211 -4.500765 2.839241 9 6 0 -1.340078 -5.701387 3.050983 10 6 0 -2.616841 -5.802291 2.482699 11 6 0 -3.143580 -4.603752 1.845749 12 6 0 -2.662619 -3.234709 2.243589 13 6 0 -1.215637 -3.122106 2.625339 14 1 0 0.446511 -4.493133 3.280270 15 1 0 -0.895273 -6.551424 3.582286 16 1 0 -3.212380 -6.746970 2.503841 17 1 0 -4.168048 -4.581377 1.421134 18 1 0 -2.853487 -2.513622 1.406329 19 1 0 -1.131864 -2.544001 3.582545 20 1 0 -0.668020 -2.525258 1.858357 21 1 0 -3.261906 -2.930063 3.142734 22 1 0 0.088791 -3.899411 1.194969 23 1 0 -2.527170 -3.979290 0.228802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.251753 0.000000 3 O 2.240782 4.467988 0.000000 4 C 1.409318 3.441961 1.218150 0.000000 5 C 2.361716 3.589114 2.505307 1.496496 0.000000 6 C 2.337047 2.519180 3.544326 2.336980 1.436080 7 C 1.415920 1.218126 3.440545 2.319491 2.385020 8 C 3.216985 4.493030 2.876415 2.269153 1.583638 9 C 2.517633 3.682264 2.818068 2.144892 2.148293 10 C 2.444059 2.639224 3.717610 2.746243 2.556270 11 C 3.225296 2.807986 4.540609 3.400488 2.567806 12 C 4.250278 4.217130 4.978670 3.943577 2.687576 13 C 4.234306 4.932013 4.238678 3.449138 2.169568 14 H 3.820117 5.422143 2.757891 2.625316 2.295720 15 H 2.742507 4.201215 2.651314 2.420072 2.959534 16 H 2.599200 2.348552 4.204074 3.339638 3.497349 17 H 3.864366 2.726603 5.481263 4.306266 3.530598 18 H 4.798570 4.528368 5.596604 4.516087 3.124883 19 H 5.193254 5.912371 4.985622 4.354075 3.210094 20 H 4.592699 5.340936 4.426632 3.682690 2.270398 21 H 5.080405 4.920386 5.787906 4.821952 3.681656 22 H 3.352951 4.616518 2.909484 2.248175 1.101320 23 H 3.355567 2.970153 4.571526 3.385286 2.276966 6 7 8 9 10 6 C 0.000000 7 C 1.499638 0.000000 8 C 2.540476 3.400605 0.000000 9 C 2.562629 2.795286 1.441349 0.000000 10 C 2.113382 2.065518 2.450651 1.401160 0.000000 11 C 1.617101 2.275373 2.759477 2.431051 1.455903 12 C 2.267403 3.488765 2.516284 2.912989 2.579099 13 C 2.627313 3.928373 1.536795 2.617126 3.027724 14 H 3.521070 4.294829 1.109200 2.168952 3.425513 15 H 3.512822 3.422948 2.205070 1.096675 2.175795 16 H 2.909493 2.270787 3.483346 2.213170 1.116930 17 H 2.304053 2.650220 3.867139 3.450832 2.241383 18 H 2.527485 3.864098 3.348247 3.893217 3.468417 19 H 3.717512 4.956082 2.166970 3.208582 3.745834 20 H 2.842752 4.278010 2.207744 3.458586 3.863502 21 H 3.297153 4.340153 3.130344 3.373734 3.016861 22 H 2.293475 3.420078 1.871059 2.955262 3.549598 23 H 1.105891 2.272271 3.303347 3.512764 2.900246 11 12 13 14 15 11 C 0.000000 12 C 1.504620 0.000000 13 C 2.553429 1.500723 0.000000 14 H 3.867666 3.510702 2.251974 0.000000 15 H 3.444397 3.989514 3.574717 2.475512 0.000000 16 H 2.243033 3.564540 4.140216 4.366934 2.563253 17 H 1.109204 2.180886 3.506610 4.975775 4.388932 18 H 2.155432 1.121339 2.130444 4.280200 4.987307 19 H 3.362445 2.147811 1.121368 2.526213 4.014401 20 H 3.232444 2.151778 1.115515 2.671432 4.385611 21 H 2.120709 1.122683 2.119386 4.026719 4.348381 22 H 3.371621 3.018557 2.086071 2.197488 3.701464 23 H 1.839683 2.152234 2.863263 4.291652 4.530432 16 17 18 19 20 16 H 0.000000 17 H 2.602950 0.000000 18 H 4.388003 2.450286 0.000000 19 H 4.812182 4.247471 2.775036 0.000000 20 H 4.971244 4.082767 2.231755 1.785589 0.000000 21 H 3.870325 2.551830 1.831757 2.208972 2.922626 22 H 4.551864 4.317049 3.259154 3.004606 1.703274 23 H 3.647652 2.115809 1.908202 3.905704 2.868117 21 22 23 21 H 0.000000 22 H 3.995072 0.000000 23 H 3.183036 2.789822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.899092 0.011529 -0.016149 2 8 0 -1.641318 2.246416 -0.112193 3 8 0 -1.726492 -2.220757 -0.106751 4 6 0 -1.172024 -1.157115 -0.319167 5 6 0 0.170224 -0.762727 -0.850513 6 6 0 0.160573 0.672437 -0.900892 7 6 0 -1.160661 1.161359 -0.386879 8 6 0 0.980390 -1.370845 0.366751 9 6 0 0.146355 -0.649116 1.294641 10 6 0 0.082894 0.748027 1.209709 11 6 0 1.003056 1.387174 0.279952 12 6 0 2.290188 0.720865 -0.124032 13 6 0 2.255093 -0.774122 -0.250334 14 1 0 0.961119 -2.476225 0.456675 15 1 0 -0.488499 -1.196145 2.002043 16 1 0 -0.633707 1.356024 1.813326 17 1 0 1.057088 2.491606 0.192519 18 1 0 2.636067 1.139842 -1.104963 19 1 0 3.139736 -1.209096 0.284149 20 1 0 2.370623 -1.065524 -1.320900 21 1 0 3.043650 0.963412 0.672136 22 1 0 0.724797 -1.472721 -1.483966 23 1 0 0.787808 1.315706 -1.545697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3362637 1.1403048 0.7608424 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 492.0513212461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.932556023739E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0020 ********************************************************************** 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 -- -1.68534 -1.46272 -1.46013 -1.36567 -1.26528 Alpha occ. eigenvalues -- -1.21918 -1.16188 -0.96282 -0.89523 -0.88413 Alpha occ. eigenvalues -- -0.83896 -0.81477 -0.70603 -0.66276 -0.65875 Alpha occ. eigenvalues -- -0.65730 -0.63264 -0.60037 -0.58910 -0.56810 Alpha occ. eigenvalues -- -0.56210 -0.54645 -0.54190 -0.53026 -0.51931 Alpha occ. eigenvalues -- -0.48667 -0.46822 -0.45773 -0.45627 -0.44929 Alpha occ. eigenvalues -- -0.42419 -0.42009 -0.39393 -0.35900 Alpha virt. eigenvalues -- -0.01508 0.02865 0.03007 0.05611 0.06996 Alpha virt. eigenvalues -- 0.08366 0.09261 0.09435 0.10400 0.10620 Alpha virt. eigenvalues -- 0.11251 0.12150 0.12557 0.12673 0.13308 Alpha virt. eigenvalues -- 0.13481 0.13692 0.14068 0.14887 0.15158 Alpha virt. eigenvalues -- 0.15209 0.15750 0.16439 0.17709 0.18355 Alpha virt. eigenvalues -- 0.19674 0.22843 0.23030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.278674 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.278287 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.275783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.665414 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171242 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.193885 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.647364 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.084166 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.199344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.200747 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.077653 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162548 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.154876 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847540 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.830011 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815889 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.846335 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906151 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.910395 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.907296 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.904800 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.820536 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.821064 Mulliken charges: 1 1 O -0.278674 2 O -0.278287 3 O -0.275783 4 C 0.334586 5 C -0.171242 6 C -0.193885 7 C 0.352636 8 C -0.084166 9 C -0.199344 10 C -0.200747 11 C -0.077653 12 C -0.162548 13 C -0.154876 14 H 0.152460 15 H 0.169989 16 H 0.184111 17 H 0.153665 18 H 0.093849 19 H 0.089605 20 H 0.092704 21 H 0.095200 22 H 0.179464 23 H 0.178936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.278674 2 O -0.278287 3 O -0.275783 4 C 0.334586 5 C 0.008222 6 C -0.014949 7 C 0.352636 8 C 0.068295 9 C -0.029354 10 C -0.016637 11 C 0.076012 12 C 0.026501 13 C 0.027433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7645 Y= 0.0464 Z= -1.2941 Tot= 5.9081 N-N= 4.920513212461D+02 E-N=-8.847635537081D+02 KE=-4.773940411080D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.008394710 -0.023542247 -0.024655715 2 8 -0.002748375 -0.005468407 -0.015876198 3 8 0.007599699 -0.005168924 -0.000040622 4 6 0.019128180 -0.037833620 -0.074493527 5 6 0.100750498 -0.011821389 -0.009848693 6 6 -0.084577039 0.019270984 -0.071462327 7 6 0.048459766 -0.030517638 -0.058289970 8 6 -0.024735611 0.041303073 -0.014885365 9 6 -0.099856474 -0.025526928 0.084933137 10 6 -0.005880265 -0.009696573 0.148918088 11 6 0.034802030 0.018360698 0.001198918 12 6 -0.032016167 0.027598565 0.050080990 13 6 -0.010464363 0.020416976 0.072869186 14 1 -0.000241043 0.002359400 0.001651106 15 1 0.000405556 -0.001767671 0.003085599 16 1 0.003793185 0.009549130 0.009374546 17 1 -0.002092393 -0.007314444 0.004288599 18 1 -0.006518596 0.003770953 0.001671381 19 1 -0.000126586 0.002540658 0.001902254 20 1 0.003265780 0.009618882 0.001624283 21 1 -0.004432026 0.005426471 -0.000321367 22 1 0.019480702 -0.002652491 -0.058109229 23 1 0.027608831 0.001094542 -0.053615074 ------------------------------------------------------------------- Cartesian Forces: Max 0.148918088 RMS 0.038245617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116017897 RMS 0.022678177 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 -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00921 0.00990 0.01299 0.01760 0.01814 Eigenvalues --- 0.01964 0.02286 0.02412 0.02748 0.02786 Eigenvalues --- 0.03165 0.03329 0.03665 0.03678 0.03723 Eigenvalues --- 0.04013 0.04571 0.04850 0.05211 0.05384 Eigenvalues --- 0.05732 0.05978 0.06381 0.07181 0.07526 Eigenvalues --- 0.07934 0.08960 0.09007 0.10142 0.10545 Eigenvalues --- 0.11048 0.11622 0.14265 0.15483 0.15923 Eigenvalues --- 0.17194 0.18012 0.19165 0.19397 0.23010 Eigenvalues --- 0.25000 0.25862 0.26309 0.28824 0.29809 Eigenvalues --- 0.30247 0.31293 0.31425 0.31428 0.31477 Eigenvalues --- 0.31935 0.32230 0.32385 0.32684 0.32685 Eigenvalues --- 0.33037 0.34052 0.35140 0.39456 0.42067 Eigenvalues --- 0.42794 0.96207 0.962181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D11 D10 D1 D94 1 0.41605 0.41511 0.41448 -0.33716 -0.13401 D91 D95 D92 D84 D96 1 -0.13078 -0.12912 -0.12589 0.12467 -0.12361 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00027 0.00027 0.15075 0.03678 2 R2 0.00036 0.00036 -0.01137 0.00990 3 R3 0.00079 0.00079 0.01501 0.01299 4 R4 0.00080 0.00080 0.00213 0.01760 5 R5 0.00180 0.00180 0.00412 0.01814 6 R6 0.05927 0.05927 -0.01170 0.01964 7 R7 -0.00981 -0.00981 -0.00862 0.02286 8 R8 0.00680 0.00680 0.01559 0.02412 9 R9 0.00270 0.00270 0.03221 0.02748 10 R10 -0.01092 -0.01092 0.00225 0.02786 11 R11 0.00753 0.00753 -0.00449 0.03165 12 R12 0.56978 0.56978 0.00914 0.03329 13 R13 0.03747 0.03747 0.00848 0.03665 14 R14 0.01813 0.01813 0.00487 0.00921 15 R15 0.00437 0.00437 0.01594 0.03723 16 R16 -0.02884 -0.02884 -0.00650 0.04013 17 R17 -0.00150 -0.00150 -0.00167 0.04571 18 R18 0.03346 0.03346 -0.01145 0.04850 19 R19 -0.00440 -0.00440 -0.00802 0.05211 20 R20 0.01135 0.01135 -0.00658 0.05384 21 R21 0.00437 0.00437 -0.00430 0.05732 22 R22 -0.00062 -0.00062 0.00712 0.05978 23 R23 -0.00102 -0.00102 -0.00055 0.06381 24 R24 -0.00166 -0.00166 -0.00947 0.07181 25 R25 -0.00101 -0.00101 0.00869 0.07526 26 R26 -0.00416 -0.00416 -0.00876 0.07934 27 R27 0.33921 0.33921 0.00896 0.08960 28 A1 0.00835 0.00835 -0.00369 0.09007 29 A2 -0.00215 -0.00215 0.03088 0.10142 30 A3 0.00546 0.00546 -0.00520 0.10545 31 A4 -0.00330 -0.00330 0.01109 0.11048 32 A5 -0.00916 -0.00916 0.03693 0.11622 33 A6 0.07374 0.07374 -0.00225 0.14265 34 A7 -0.01897 -0.01897 0.00864 0.15483 35 A8 -0.01636 -0.01636 -0.00291 0.15923 36 A9 -0.03566 -0.03566 0.04967 0.17194 37 A10 0.07087 0.07087 0.00027 0.18012 38 A11 -0.00825 -0.00825 0.05107 0.19165 39 A12 -0.02383 -0.02383 0.04760 0.19397 40 A13 -0.03367 -0.03367 0.00605 0.23010 41 A14 0.07787 0.07787 0.00147 0.25000 42 A15 -0.01361 -0.01361 0.00774 0.25862 43 A16 0.08343 0.08343 -0.03418 0.26309 44 A17 0.00058 0.00058 0.01112 0.28824 45 A18 0.00370 0.00370 -0.01463 0.29809 46 A19 0.05613 0.05613 0.00446 0.30247 47 A20 -0.00537 -0.00537 0.00188 0.31293 48 A21 0.06699 0.06699 0.00143 0.31425 49 A22 -0.12602 -0.12602 0.00107 0.31428 50 A23 0.07218 0.07218 0.01715 0.31477 51 A24 0.07019 0.07019 -0.00306 0.31935 52 A25 -0.02569 -0.02569 0.03334 0.32230 53 A26 -0.02884 -0.02884 -0.00214 0.32385 54 A27 -0.02081 -0.02081 -0.00007 0.32684 55 A28 -0.00757 -0.00757 0.00010 0.32685 56 A29 -0.01243 -0.01243 0.00558 0.33037 57 A30 -0.00566 -0.00566 0.00158 0.34052 58 A31 0.01779 0.01779 0.02092 0.35140 59 A32 -0.01309 -0.01309 0.03325 0.39456 60 A33 0.02000 0.02000 -0.00645 0.42067 61 A34 -0.00694 -0.00694 -0.00991 0.42794 62 A35 0.08732 0.08732 0.00436 0.96207 63 A36 0.04792 0.04792 0.00454 0.96218 64 A37 -0.01329 -0.01329 0.000001000.00000 65 A38 -0.02530 -0.02530 0.000001000.00000 66 A39 -0.02064 -0.02064 0.000001000.00000 67 A40 -0.01251 -0.01251 0.000001000.00000 68 A41 -0.01079 -0.01079 0.000001000.00000 69 A42 -0.00072 -0.00072 0.000001000.00000 70 A43 0.00658 0.00658 0.000001000.00000 71 A44 0.00084 0.00084 0.000001000.00000 72 A45 0.00090 0.00090 0.000001000.00000 73 A46 0.00403 0.00403 0.000001000.00000 74 A47 -0.01098 -0.01098 0.000001000.00000 75 A48 -0.00032 -0.00032 0.000001000.00000 76 A49 0.00706 0.00706 0.000001000.00000 77 A50 0.00265 0.00265 0.000001000.00000 78 A51 0.00216 0.00216 0.000001000.00000 79 A52 -0.00002 -0.00002 0.000001000.00000 80 A53 -0.02511 -0.02511 0.000001000.00000 81 A54 -0.00693 -0.00693 0.000001000.00000 82 A55 -0.04383 -0.04383 0.000001000.00000 83 D1 0.00073 0.00073 0.000001000.00000 84 D2 -0.00151 -0.00151 0.000001000.00000 85 D3 0.00286 0.00286 0.000001000.00000 86 D4 -0.00490 -0.00490 0.000001000.00000 87 D5 0.11034 0.11034 0.000001000.00000 88 D6 0.00815 0.00815 0.000001000.00000 89 D7 0.01495 0.01495 0.000001000.00000 90 D8 0.13570 0.13570 0.000001000.00000 91 D9 0.00535 0.00535 0.000001000.00000 92 D10 0.01214 0.01214 0.000001000.00000 93 D11 0.13290 0.13290 0.000001000.00000 94 D12 -0.01084 -0.01084 0.000001000.00000 95 D13 0.06635 0.06635 0.000001000.00000 96 D14 0.14180 0.14180 0.000001000.00000 97 D15 -0.08558 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0.000001000.00000 121 D39 -0.11467 -0.11467 0.000001000.00000 122 D40 0.02815 0.02815 0.000001000.00000 123 D41 0.00366 0.00366 0.000001000.00000 124 D42 0.01091 0.01091 0.000001000.00000 125 D43 0.05296 0.05296 0.000001000.00000 126 D44 0.02847 0.02847 0.000001000.00000 127 D45 0.03572 0.03572 0.000001000.00000 128 D46 0.03065 0.03065 0.000001000.00000 129 D47 0.00616 0.00616 0.000001000.00000 130 D48 0.01341 0.01341 0.000001000.00000 131 D49 -0.02234 -0.02234 0.000001000.00000 132 D50 -0.04948 -0.04948 0.000001000.00000 133 D51 -0.03680 -0.03680 0.000001000.00000 134 D52 0.00823 0.00823 0.000001000.00000 135 D53 0.00506 0.00506 0.000001000.00000 136 D54 0.13917 0.13917 0.000001000.00000 137 D55 0.13601 0.13601 0.000001000.00000 138 D56 0.00306 0.00306 0.000001000.00000 139 D57 -0.00010 -0.00010 0.000001000.00000 140 D58 -0.03679 -0.03679 0.000001000.00000 141 D59 -0.04046 -0.04046 0.000001000.00000 142 D60 -0.03670 -0.03670 0.000001000.00000 143 D61 -0.16963 -0.16963 0.000001000.00000 144 D62 -0.17331 -0.17331 0.000001000.00000 145 D63 -0.16955 -0.16955 0.000001000.00000 146 D64 -0.03048 -0.03048 0.000001000.00000 147 D65 -0.03415 -0.03415 0.000001000.00000 148 D66 -0.03039 -0.03039 0.000001000.00000 149 D67 0.02339 0.02339 0.000001000.00000 150 D68 0.01580 0.01580 0.000001000.00000 151 D69 0.02775 0.02775 0.000001000.00000 152 D70 0.02016 0.02016 0.000001000.00000 153 D71 -0.03085 -0.03085 0.000001000.00000 154 D72 -0.14062 -0.14062 0.000001000.00000 155 D73 0.00499 0.00499 0.000001000.00000 156 D74 -0.02349 -0.02349 0.000001000.00000 157 D75 -0.13326 -0.13326 0.000001000.00000 158 D76 0.01235 0.01235 0.000001000.00000 159 D77 -0.03065 -0.03065 0.000001000.00000 160 D78 -0.03856 -0.03856 0.000001000.00000 161 D79 -0.03114 -0.03114 0.000001000.00000 162 D80 -0.03852 -0.03852 0.000001000.00000 163 D81 -0.03042 -0.03042 0.000001000.00000 164 D82 0.09905 0.09905 0.000001000.00000 165 D83 0.09166 0.09166 0.000001000.00000 166 D84 0.09976 0.09976 0.000001000.00000 167 D85 -0.03633 -0.03633 0.000001000.00000 168 D86 -0.04372 -0.04372 0.000001000.00000 169 D87 -0.03562 -0.03562 0.000001000.00000 170 D88 0.05270 0.05270 0.000001000.00000 171 D89 0.05825 0.05825 0.000001000.00000 172 D90 0.05556 0.05556 0.000001000.00000 173 D91 0.06064 0.06064 0.000001000.00000 174 D92 0.06619 0.06619 0.000001000.00000 175 D93 0.06351 0.06351 0.000001000.00000 176 D94 0.05504 0.05504 0.000001000.00000 177 D95 0.06059 0.06059 0.000001000.00000 178 D96 0.05791 0.05791 0.000001000.00000 179 D97 0.04985 0.04985 0.000001000.00000 180 D98 0.05742 0.05742 0.000001000.00000 181 D99 0.05320 0.05320 0.000001000.00000 182 D100 -0.12825 -0.12825 0.000001000.00000 RFO step: Lambda0=1.702544101D-01 Lambda=-7.99975175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02416367 RMS(Int)= 0.00099802 Iteration 2 RMS(Cart)= 0.00092635 RMS(Int)= 0.00028260 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00028260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66323 0.00715 0.00000 0.00154 0.00146 2.66469 R2 2.67570 0.00637 0.00000 0.00161 0.00164 2.67734 R3 2.30192 0.00925 0.00000 0.00125 0.00125 2.30317 R4 2.30197 0.00879 0.00000 0.00116 0.00116 2.30313 R5 2.82797 0.05707 0.00000 0.02418 0.02409 2.85205 R6 2.71380 0.04833 0.00000 -0.00061 -0.00083 2.71297 R7 2.99264 0.11602 0.00000 0.08012 0.08032 3.07297 R8 2.08119 0.02155 0.00000 0.00393 0.00339 2.08458 R9 2.83390 0.03944 0.00000 0.01530 0.01534 2.84925 R10 3.05588 0.08616 0.00000 0.06750 0.06773 3.12361 R11 2.08983 0.01194 0.00000 0.00173 0.00173 2.09156 R12 4.29117 0.10406 0.00000 -0.20893 -0.20916 4.08201 R13 2.72375 0.05743 0.00000 0.00383 0.00374 2.72749 R14 2.90412 -0.00472 0.00000 -0.00786 -0.00810 2.89602 R15 2.09608 0.00045 0.00000 -0.00181 -0.00181 2.09427 R16 2.64781 -0.04657 0.00000 -0.00668 -0.00664 2.64117 R17 2.07242 0.00303 0.00000 0.00197 0.00197 2.07439 R18 2.75126 0.02358 0.00000 -0.00626 -0.00619 2.74507 R19 2.11069 -0.02831 0.00000 -0.00713 -0.00698 2.10371 R20 2.84332 0.03306 0.00000 0.00891 0.00915 2.85247 R21 2.09609 0.00014 0.00000 -0.00195 -0.00195 2.09415 R22 2.83596 0.01679 0.00000 0.00375 0.00400 2.83995 R23 2.11902 0.00229 0.00000 0.00151 0.00151 2.12053 R24 2.12156 0.00358 0.00000 0.00239 0.00239 2.12396 R25 2.11908 0.00292 0.00000 0.00179 0.00179 2.12087 R26 2.10802 0.02524 0.00000 0.01152 0.01168 2.11970 R27 3.21872 0.05545 0.00000 -0.14388 -0.14382 3.07490 A1 1.92628 -0.00289 0.00000 -0.00761 -0.00773 1.91855 A2 2.03950 -0.00695 0.00000 -0.00272 -0.00265 2.03685 A3 1.89709 0.00992 0.00000 0.00274 0.00253 1.89962 A4 2.34659 -0.00300 0.00000 -0.00006 0.00001 2.34660 A5 1.84398 -0.01235 0.00000 -0.00020 -0.00020 1.84378 A6 1.65564 0.04589 0.00000 0.00677 0.00659 1.66223 A7 2.07827 0.00796 0.00000 0.01234 0.01254 2.09082 A8 1.99781 -0.03016 0.00000 -0.01554 -0.01533 1.98249 A9 2.24910 -0.00560 0.00000 0.00920 0.00790 2.25700 A10 1.50770 0.01163 0.00000 -0.02792 -0.02764 1.48006 A11 1.89623 -0.01368 0.00000 -0.00752 -0.00786 1.88836 A12 1.99609 -0.02082 0.00000 -0.00552 -0.00564 1.99045 A13 2.21173 0.00284 0.00000 0.02022 0.01951 2.23125 A14 1.63546 0.02288 0.00000 -0.02070 -0.02059 1.61487 A15 2.10588 0.00575 0.00000 0.01133 0.01026 2.11614 A16 1.44364 0.01339 0.00000 -0.03099 -0.03060 1.41304 A17 2.04714 -0.00631 0.00000 -0.00506 -0.00521 2.04193 A18 1.85924 0.01854 0.00000 0.01175 0.01173 1.87097 A19 1.50770 0.03332 0.00000 0.00392 0.00386 1.51157 A20 2.36792 -0.01012 0.00000 -0.00256 -0.00287 2.36505 A21 1.36609 0.01698 0.00000 -0.02047 -0.02032 1.34577 A22 1.72703 -0.03349 0.00000 0.04507 0.04479 1.77182 A23 1.57732 0.02412 0.00000 -0.00496 -0.00490 1.57242 A24 1.53738 0.02022 0.00000 -0.01943 -0.01943 1.51795 A25 2.02206 -0.02194 0.00000 -0.00398 -0.00393 2.01813 A26 2.14603 -0.00387 0.00000 0.01276 0.01248 2.15851 A27 2.02279 0.00091 0.00000 0.00882 0.00881 2.03160 A28 2.01963 -0.00826 0.00000 -0.00731 -0.00760 2.01204 A29 2.07885 -0.01197 0.00000 -0.00362 -0.00393 2.07492 A30 2.09493 0.00480 0.00000 0.00661 0.00660 2.10153 A31 2.10628 0.00583 0.00000 -0.00501 -0.00501 2.10127 A32 2.03513 0.01066 0.00000 0.00577 0.00526 2.04040 A33 2.14015 0.00062 0.00000 -0.00799 -0.00833 2.13182 A34 2.10789 -0.01136 0.00000 0.00211 0.00266 2.11055 A35 1.51379 0.02131 0.00000 -0.02096 -0.02084 1.49294 A36 1.62471 0.02794 0.00000 0.00061 0.00072 1.62543 A37 1.99095 -0.02995 0.00000 -0.01666 -0.01678 1.97417 A38 2.11498 -0.00230 0.00000 0.01193 0.01149 2.12647 A39 2.11559 -0.00661 0.00000 0.00122 0.00073 2.11632 A40 1.95854 -0.00017 0.00000 0.00503 0.00500 1.96354 A41 2.03057 -0.02211 0.00000 -0.00901 -0.00930 2.02126 A42 1.91058 0.00041 0.00000 0.00037 0.00048 1.91105 A43 1.86297 0.01228 0.00000 0.00488 0.00496 1.86793 A44 1.88158 0.00880 0.00000 0.00047 0.00062 1.88220 A45 1.86564 0.00761 0.00000 0.01077 0.01078 1.87643 A46 1.90989 -0.00675 0.00000 -0.00760 -0.00764 1.90225 A47 1.95240 0.00647 0.00000 0.00351 0.00282 1.95522 A48 1.88846 -0.00141 0.00000 0.00298 0.00337 1.89183 A49 1.94963 -0.01319 0.00000 -0.01043 -0.01078 1.93885 A50 1.90482 -0.00267 0.00000 0.00403 0.00399 1.90881 A51 1.91620 0.00260 0.00000 -0.00265 -0.00173 1.91447 A52 1.84876 0.00835 0.00000 0.00295 0.00266 1.85142 A53 1.13580 0.04321 0.00000 0.04793 0.04802 1.18382 A54 1.62508 0.03957 0.00000 0.03306 0.03278 1.65786 A55 1.85187 -0.00695 0.00000 0.02051 0.01936 1.87122 D1 -3.08193 -0.00461 0.00000 0.00261 0.00262 -3.07931 D2 0.06208 0.00807 0.00000 0.01433 0.01439 0.07647 D3 -3.07208 -0.00795 0.00000 -0.02071 -0.02088 -3.09297 D4 -0.05100 0.00551 0.00000 0.00700 0.00693 -0.04406 D5 -1.76618 0.03115 0.00000 -0.04092 -0.04089 -1.80707 D6 -0.04704 -0.01890 0.00000 -0.03093 -0.03115 -0.07819 D7 1.99668 -0.03756 0.00000 -0.04512 -0.04517 1.95151 D8 -2.74083 0.00177 0.00000 -0.07249 -0.07243 -2.81326 D9 3.09758 -0.00305 0.00000 -0.01627 -0.01641 3.08116 D10 -1.14189 -0.02170 0.00000 -0.03046 -0.03044 -1.17233 D11 0.40378 0.01763 0.00000 -0.05783 -0.05770 0.34609 D12 0.01578 0.02192 0.00000 0.03464 0.03449 0.05028 D13 1.81629 0.03222 0.00000 0.00347 0.00351 1.81981 D14 -2.73115 0.03501 0.00000 -0.03201 -0.03233 -2.76348 D15 -1.78111 -0.01322 0.00000 0.03295 0.03292 -1.74819 D16 0.01940 -0.00292 0.00000 0.00177 0.00194 0.02134 D17 1.75514 -0.00014 0.00000 -0.03371 -0.03391 1.72124 D18 2.64988 0.00295 0.00000 0.08245 0.08246 2.73233 D19 -1.83280 0.01326 0.00000 0.05128 0.05148 -1.78132 D20 -0.09706 0.01604 0.00000 0.01579 0.01563 -0.08142 D21 -0.90408 -0.00673 0.00000 0.00292 0.00290 -0.90118 D22 -3.05023 -0.00172 0.00000 -0.01030 -0.01029 -3.06052 D23 1.17711 0.00169 0.00000 0.00914 0.00917 1.18628 D24 1.00958 -0.00471 0.00000 0.00224 0.00213 1.01171 D25 -1.13657 0.00030 0.00000 -0.01098 -0.01106 -1.14763 D26 3.09077 0.00371 0.00000 0.00847 0.00840 3.09917 D27 -2.97933 -0.01428 0.00000 -0.00756 -0.00784 -2.98717 D28 1.15771 -0.00927 0.00000 -0.02078 -0.02103 1.13668 D29 -0.89814 -0.00587 0.00000 -0.00134 -0.00157 -0.89971 D30 -2.70492 -0.00839 0.00000 -0.02476 -0.02458 -2.72950 D31 1.00172 0.01823 0.00000 -0.07488 -0.07504 0.92667 D32 0.02024 -0.01790 0.00000 -0.02683 -0.02689 -0.00665 D33 3.00835 0.00039 0.00000 0.00857 0.00865 3.01699 D34 1.57119 0.01019 0.00000 -0.00769 -0.00721 1.56398 D35 -2.02653 -0.00141 0.00000 -0.01044 -0.01075 -2.03727 D36 0.96158 0.01688 0.00000 0.02496 0.02478 0.98637 D37 2.79543 -0.03046 0.00000 0.03779 0.03752 2.83295 D38 -0.49965 -0.01216 0.00000 0.07319 0.07305 -0.42660 D39 -1.93680 -0.00236 0.00000 0.05693 0.05720 -1.87961 D40 -1.07410 0.00678 0.00000 -0.01015 -0.01005 -1.08415 D41 1.03915 0.00413 0.00000 0.00118 0.00097 1.04012 D42 3.06424 0.01024 0.00000 0.00255 0.00237 3.06661 D43 0.88762 -0.00217 0.00000 -0.03074 -0.03064 0.85699 D44 3.00087 -0.00482 0.00000 -0.01941 -0.01962 2.98126 D45 -1.25722 0.00129 0.00000 -0.01804 -0.01822 -1.27544 D46 2.98996 0.00111 0.00000 -0.01703 -0.01681 2.97315 D47 -1.17998 -0.00154 0.00000 -0.00570 -0.00579 -1.18577 D48 0.84511 0.00457 0.00000 -0.00433 -0.00439 0.84072 D49 1.57906 0.00977 0.00000 0.02449 0.02451 1.60356 D50 -2.62998 -0.00900 0.00000 0.02199 0.02185 -2.60813 D51 -0.27407 -0.01453 0.00000 0.01294 0.01239 -0.26168 D52 -1.02190 -0.00330 0.00000 0.00262 0.00261 -1.01929 D53 2.03544 -0.02103 0.00000 -0.02487 -0.02480 2.01064 D54 0.51330 0.03651 0.00000 -0.02396 -0.02422 0.48907 D55 -2.71255 0.01878 0.00000 -0.05145 -0.05163 -2.76418 D56 -3.10245 0.00809 0.00000 0.00750 0.00745 -3.09501 D57 -0.04512 -0.00964 0.00000 -0.01999 -0.01996 -0.06508 D58 1.24891 0.02253 0.00000 0.04342 0.04322 1.29213 D59 -2.93548 0.02227 0.00000 0.05253 0.05217 -2.88331 D60 -0.90711 0.02414 0.00000 0.05205 0.05137 -0.85574 D61 -0.30799 -0.01952 0.00000 0.06249 0.06262 -0.24536 D62 1.79081 -0.01978 0.00000 0.07160 0.07157 1.86238 D63 -2.46401 -0.01791 0.00000 0.07112 0.07077 -2.39324 D64 -2.97621 0.00658 0.00000 0.02709 0.02727 -2.94893 D65 -0.87741 0.00632 0.00000 0.03620 0.03622 -0.84119 D66 1.15096 0.00819 0.00000 0.03572 0.03542 1.18638 D67 -0.12720 -0.01583 0.00000 -0.03431 -0.03413 -0.16133 D68 3.00968 -0.03478 0.00000 -0.06043 -0.06015 2.94953 D69 3.09921 0.00207 0.00000 -0.00721 -0.00730 3.09191 D70 -0.04709 -0.01687 0.00000 -0.03333 -0.03332 -0.08041 D71 1.17113 0.03038 0.00000 0.04044 0.04038 1.21151 D72 -0.42822 -0.01526 0.00000 0.05285 0.05290 -0.37532 D73 -3.08215 0.00690 0.00000 0.00728 0.00726 -3.07490 D74 -1.96584 0.04892 0.00000 0.06608 0.06609 -1.89975 D75 2.71799 0.00328 0.00000 0.07849 0.07861 2.79661 D76 0.06406 0.02543 0.00000 0.03292 0.03297 0.09703 D77 -1.85060 0.00319 0.00000 0.02356 0.02286 -1.82774 D78 1.28609 -0.01647 0.00000 -0.00361 -0.00418 1.28191 D79 -0.92599 -0.01660 0.00000 0.01104 0.01083 -0.91516 D80 1.21164 -0.02075 0.00000 0.00536 0.00526 1.21691 D81 -3.00607 -0.02162 0.00000 -0.00071 -0.00076 -3.00683 D82 0.61076 0.02510 0.00000 -0.01270 -0.01289 0.59788 D83 2.74839 0.02096 0.00000 -0.01838 -0.01845 2.72995 D84 -1.46932 0.02009 0.00000 -0.02444 -0.02447 -1.49379 D85 -2.97849 0.00316 0.00000 0.02793 0.02783 -2.95066 D86 -0.84086 -0.00099 0.00000 0.02224 0.02226 -0.81860 D87 1.22461 -0.00186 0.00000 0.01618 0.01624 1.24085 D88 -0.22530 -0.00609 0.00000 -0.04049 -0.04027 -0.26557 D89 -2.31451 -0.00663 0.00000 -0.04907 -0.04894 -2.36345 D90 1.94945 -0.01660 0.00000 -0.05341 -0.05343 1.89601 D91 -2.37804 0.00200 0.00000 -0.03496 -0.03484 -2.41288 D92 1.81593 0.00145 0.00000 -0.04354 -0.04351 1.77242 D93 -0.20329 -0.00852 0.00000 -0.04789 -0.04800 -0.25130 D94 1.85334 0.00143 0.00000 -0.03194 -0.03186 1.82147 D95 -0.23587 0.00089 0.00000 -0.04052 -0.04053 -0.27641 D96 -2.25510 -0.00908 0.00000 -0.04487 -0.04503 -2.30013 D97 0.33574 0.00688 0.00000 -0.03528 -0.03588 0.29987 D98 -1.84061 0.00603 0.00000 -0.03043 -0.03065 -1.87126 D99 2.38813 0.00320 0.00000 -0.03547 -0.03596 2.35217 D100 0.60766 -0.01450 0.00000 0.06796 0.06865 0.67632 Item Value Threshold Converged? Maximum Force 0.116018 0.000450 NO RMS Force 0.022678 0.000300 NO Maximum Displacement 0.158992 0.001800 NO RMS Displacement 0.024302 0.001200 NO Predicted change in Energy= 7.973054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.185708 -6.999884 0.907379 2 8 0 -3.314415 -6.853879 0.194947 3 8 0 0.918089 -6.669447 1.602452 4 6 0 -0.138152 -6.141690 1.300433 5 6 0 -0.634083 -4.716839 1.259621 6 6 0 -1.965761 -4.785589 0.727669 7 6 0 -2.312086 -6.237040 0.511624 8 6 0 -0.587256 -4.497142 2.870174 9 6 0 -1.355939 -5.703986 3.059515 10 6 0 -2.616183 -5.802256 2.463239 11 6 0 -3.154208 -4.595003 1.860584 12 6 0 -2.669264 -3.222089 2.258596 13 6 0 -1.213761 -3.121291 2.618971 14 1 0 0.424305 -4.481092 3.322596 15 1 0 -0.915331 -6.568639 3.572572 16 1 0 -3.177584 -6.762585 2.419706 17 1 0 -4.172444 -4.575005 1.423724 18 1 0 -2.867827 -2.498364 1.424340 19 1 0 -1.102874 -2.506136 3.551107 20 1 0 -0.662549 -2.567719 1.814030 21 1 0 -3.263337 -2.912041 3.160932 22 1 0 0.089890 -3.885217 1.226057 23 1 0 -2.544162 -3.978432 0.238828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.249505 0.000000 3 O 2.240151 4.464211 0.000000 4 C 1.410092 3.437726 1.218766 0.000000 5 C 2.375007 3.589520 2.517826 1.509242 0.000000 6 C 2.354545 2.525962 3.553978 2.346747 1.435641 7 C 1.416786 1.218786 3.436701 2.314584 2.384576 8 C 3.236422 4.488702 2.931227 2.317395 1.626143 9 C 2.517940 3.655631 2.868161 2.183795 2.176041 10 C 2.429253 2.595879 3.739526 2.758255 2.560380 11 C 3.250700 2.811145 4.577506 3.435492 2.593652 12 C 4.277671 4.226674 5.018357 3.981040 2.715547 13 C 4.239554 4.921469 4.262336 3.466740 2.174772 14 H 3.843140 5.421286 2.826944 2.676395 2.330585 15 H 2.713361 4.152748 2.693133 2.439039 2.976241 16 H 2.512173 2.230831 4.177453 3.297943 3.464141 17 H 3.881655 2.727522 5.507464 4.329574 3.545003 18 H 4.833265 4.547676 5.635851 4.554151 3.152518 19 H 5.214396 5.920945 5.021425 4.383318 3.218367 20 H 4.554097 5.293863 4.400835 3.648567 2.219661 21 H 5.109355 4.933332 5.833634 4.864039 3.712851 22 H 3.380807 4.633081 2.929082 2.269186 1.103114 23 H 3.379575 2.977148 4.592190 3.405227 2.288157 6 7 8 9 10 6 C 0.000000 7 C 1.507756 0.000000 8 C 2.563944 3.400741 0.000000 9 C 2.579311 2.773105 1.443328 0.000000 10 C 2.113969 2.022452 2.446521 1.397648 0.000000 11 C 1.652945 2.285859 2.760089 2.429209 1.452627 12 C 2.298519 3.502773 2.516853 2.919950 2.588814 13 C 2.629147 3.918561 1.532507 2.623854 3.029623 14 H 3.541014 4.297994 1.108242 2.175765 3.424696 15 H 3.517975 3.380870 2.211809 1.097719 2.170452 16 H 2.870543 2.160106 3.470584 2.201904 1.113238 17 H 2.323422 2.656167 3.866763 3.447189 2.238009 18 H 2.555478 3.888392 3.359546 3.903282 3.472511 19 H 3.729917 4.961884 2.166480 3.245297 3.786551 20 H 2.792398 4.228611 2.200859 3.445024 3.834108 21 H 3.333865 4.356528 3.123859 3.382812 3.042849 22 H 2.298861 3.436710 1.880453 2.959715 3.539561 23 H 1.106803 2.286829 3.320018 3.513642 2.877416 11 12 13 14 15 11 C 0.000000 12 C 1.509463 0.000000 13 C 2.551924 1.502838 0.000000 14 H 3.867327 3.505333 2.242188 0.000000 15 H 3.440744 4.000277 3.589237 2.492984 0.000000 16 H 2.238655 3.580428 4.141900 4.358214 2.546469 17 H 1.108174 2.187908 3.506523 4.974398 4.381884 18 H 2.160605 1.122135 2.133334 4.286341 4.999428 19 H 3.380710 2.153311 1.122314 2.506979 4.066887 20 H 3.212540 2.157022 1.121697 2.667961 4.377640 21 H 2.129595 1.123949 2.130322 4.010831 4.365008 22 H 3.380917 3.019737 2.055067 2.205080 3.703696 23 H 1.839132 2.160363 2.858275 4.309766 4.525053 16 17 18 19 20 16 H 0.000000 17 H 2.601391 0.000000 18 H 4.389793 2.452440 0.000000 19 H 4.868455 4.269454 2.763739 0.000000 20 H 4.928402 4.062129 2.240517 1.793074 0.000000 21 H 3.922176 2.570956 1.828472 2.232621 2.949034 22 H 4.514470 4.322311 3.272731 2.954727 1.627169 23 H 3.592904 2.100281 1.923745 3.900789 2.830519 21 22 23 21 H 0.000000 22 H 3.991861 0.000000 23 H 3.192662 2.814523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.904557 0.058679 -0.001715 2 8 0 -1.572846 2.280986 -0.109390 3 8 0 -1.812407 -2.176791 -0.113329 4 6 0 -1.221479 -1.131971 -0.324386 5 6 0 0.145564 -0.780160 -0.858459 6 6 0 0.176492 0.653426 -0.928751 7 6 0 -1.124774 1.179959 -0.378480 8 6 0 0.961446 -1.387195 0.410472 9 6 0 0.132390 -0.623453 1.311892 10 6 0 0.095683 0.767529 1.180589 11 6 0 1.058171 1.367778 0.273151 12 6 0 2.329326 0.656908 -0.123468 13 6 0 2.231883 -0.837651 -0.247229 14 1 0 0.924608 -2.489268 0.521275 15 1 0 -0.537554 -1.132634 2.016801 16 1 0 -0.651389 1.393710 1.718250 17 1 0 1.134766 2.467648 0.161477 18 1 0 2.693195 1.060216 -1.105369 19 1 0 3.120530 -1.310893 0.248691 20 1 0 2.286247 -1.131724 -1.328326 21 1 0 3.093196 0.881476 0.669838 22 1 0 0.710952 -1.521220 -1.448397 23 1 0 0.835716 1.288673 -1.550763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3367447 1.1282893 0.7566957 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 491.2883757500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.003984 0.000033 0.014154 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.100188011383 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0021 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 8 0.010382015 -0.016824749 -0.024541679 2 8 -0.004234614 -0.005924463 -0.019118651 3 8 0.005021914 -0.002772175 -0.000239358 4 6 0.014142333 -0.024499775 -0.064569515 5 6 0.095990017 -0.022747308 0.003216502 6 6 -0.083114700 0.014627249 -0.058729382 7 6 0.049658230 -0.025116657 -0.065512763 8 6 -0.023422788 0.028562493 -0.028854849 9 6 -0.088158500 -0.018811881 0.075853718 10 6 -0.009160453 -0.006494857 0.150374098 11 6 0.039412429 0.021878179 -0.004391295 12 6 -0.029925817 0.020302579 0.045953885 13 6 -0.013278469 0.023335676 0.070628601 14 1 -0.000434985 0.001023167 0.000746431 15 1 0.001146432 -0.000489934 0.002463809 16 1 -0.001517814 0.006634133 0.016862220 17 1 -0.002257951 -0.006917898 0.004566365 18 1 -0.006008743 0.002699862 0.001773564 19 1 -0.000565685 0.002127337 0.000971833 20 1 -0.000144101 0.012226820 0.005195621 21 1 -0.003013621 0.004238096 -0.000751103 22 1 0.021433085 -0.006787106 -0.058636827 23 1 0.028051785 -0.000268788 -0.053261225 ------------------------------------------------------------------- Cartesian Forces: Max 0.150374098 RMS 0.036583991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106274001 RMS 0.020750453 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 --- 0.00928 0.00976 0.01004 0.01350 0.01743 Eigenvalues --- 0.01787 0.02013 0.02262 0.02440 0.02700 Eigenvalues --- 0.02841 0.03133 0.03360 0.03682 0.03788 Eigenvalues --- 0.04038 0.04652 0.04839 0.05179 0.05369 Eigenvalues --- 0.05749 0.06094 0.06413 0.07192 0.07626 Eigenvalues --- 0.08056 0.08916 0.09003 0.10236 0.10709 Eigenvalues --- 0.11061 0.11668 0.14388 0.15432 0.15876 Eigenvalues --- 0.17044 0.18024 0.19077 0.19408 0.23010 Eigenvalues --- 0.24998 0.25840 0.26313 0.28621 0.29984 Eigenvalues --- 0.30253 0.31294 0.31426 0.31429 0.31515 Eigenvalues --- 0.31766 0.32320 0.32460 0.32684 0.32685 Eigenvalues --- 0.33051 0.34053 0.35260 0.39648 0.42054 Eigenvalues --- 0.42787 0.96202 0.962111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D11 D1 D94 1 0.47195 0.47022 0.46829 -0.37449 -0.09767 D91 D95 D92 D96 D84 1 -0.09492 -0.09473 -0.09198 -0.09123 0.08930 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00125 0.00125 0.15786 0.00976 2 R2 0.00159 0.00159 0.00169 0.00928 3 R3 0.00095 0.00095 -0.00901 0.01004 4 R4 0.00095 0.00095 0.00954 0.01350 5 R5 0.00360 0.00360 0.00678 0.01743 6 R6 0.06313 0.06313 -0.00547 0.01787 7 R7 -0.00145 -0.00145 -0.00551 0.02013 8 R8 0.00782 0.00782 0.00169 0.02262 9 R9 0.00406 0.00406 0.00999 0.02440 10 R10 -0.00052 -0.00052 -0.01156 0.02700 11 R11 0.00808 0.00808 0.02111 0.02841 12 R12 0.57608 0.57608 -0.00451 0.03133 13 R13 0.04103 0.04103 0.01087 0.03360 14 R14 0.01955 0.01955 0.00191 0.03682 15 R15 0.00442 0.00442 -0.02013 0.03788 16 R16 -0.03072 -0.03072 0.00994 0.04038 17 R17 -0.00140 -0.00140 -0.00248 0.04652 18 R18 0.03559 0.03559 -0.01024 0.04839 19 R19 -0.00446 -0.00446 -0.00739 0.05179 20 R20 0.01180 0.01180 -0.00511 0.05369 21 R21 0.00441 0.00441 -0.00189 0.05749 22 R22 -0.00268 -0.00268 0.00857 0.06094 23 R23 -0.00094 -0.00094 0.00090 0.06413 24 R24 -0.00153 -0.00153 -0.01048 0.07192 25 R25 -0.00089 -0.00089 0.00633 0.07626 26 R26 -0.00489 -0.00489 -0.00595 0.08056 27 R27 0.34068 0.34068 -0.00388 0.08916 28 A1 0.00925 0.00925 -0.00681 0.09003 29 A2 -0.00224 -0.00224 0.02186 0.10236 30 A3 0.00540 0.00540 0.00778 0.10709 31 A4 -0.00315 -0.00315 -0.00371 0.11061 32 A5 -0.01001 -0.01001 0.03839 0.11668 33 A6 0.07672 0.07672 -0.00295 0.14388 34 A7 -0.01816 -0.01816 0.01694 0.15432 35 A8 -0.01767 -0.01767 0.00099 0.15876 36 A9 -0.02854 -0.02854 0.03836 0.17044 37 A10 0.06598 0.06598 0.00328 0.18024 38 A11 -0.00761 -0.00761 0.04057 0.19077 39 A12 -0.02558 -0.02558 0.04379 0.19408 40 A13 -0.02786 -0.02786 0.00595 0.23010 41 A14 0.07847 0.07847 0.00108 0.24998 42 A15 -0.00878 -0.00878 0.01207 0.25840 43 A16 0.07850 0.07850 0.02522 0.26313 44 A17 -0.00003 -0.00003 0.00894 0.28621 45 A18 0.00307 0.00307 -0.01441 0.29984 46 A19 0.05521 0.05521 0.00375 0.30253 47 A20 -0.00450 -0.00450 0.00087 0.31294 48 A21 0.06505 0.06505 0.00029 0.31426 49 A22 -0.12849 -0.12849 0.00023 0.31429 50 A23 0.07510 0.07510 0.01358 0.31515 51 A24 0.07002 0.07002 0.00706 0.31766 52 A25 -0.02725 -0.02725 0.02660 0.32320 53 A26 -0.02405 -0.02405 0.00647 0.32460 54 A27 -0.02255 -0.02255 0.00117 0.32684 55 A28 -0.00704 -0.00704 0.00094 0.32685 56 A29 -0.01245 -0.01245 0.00690 0.33051 57 A30 -0.00589 -0.00589 0.00126 0.34053 58 A31 0.01718 0.01718 0.02181 0.35260 59 A32 -0.01361 -0.01361 0.03265 0.39648 60 A33 0.02101 0.02101 -0.00658 0.42054 61 A34 -0.00775 -0.00775 -0.00953 0.42787 62 A35 0.08871 0.08871 0.00218 0.96202 63 A36 0.04845 0.04845 0.00558 0.96211 64 A37 -0.01437 -0.01437 0.000001000.00000 65 A38 -0.02100 -0.02100 0.000001000.00000 66 A39 -0.01772 -0.01772 0.000001000.00000 67 A40 -0.01457 -0.01457 0.000001000.00000 68 A41 -0.00978 -0.00978 0.000001000.00000 69 A42 -0.00121 -0.00121 0.000001000.00000 70 A43 0.00765 0.00765 0.000001000.00000 71 A44 -0.00064 -0.00064 0.000001000.00000 72 A45 -0.00054 -0.00054 0.000001000.00000 73 A46 0.00544 0.00544 0.000001000.00000 74 A47 -0.01092 -0.01092 0.000001000.00000 75 A48 -0.00092 -0.00092 0.000001000.00000 76 A49 0.00842 0.00842 0.000001000.00000 77 A50 0.00273 0.00273 0.000001000.00000 78 A51 0.00151 0.00151 0.000001000.00000 79 A52 -0.00029 -0.00029 0.000001000.00000 80 A53 -0.01783 -0.01783 0.000001000.00000 81 A54 -0.00367 -0.00367 0.000001000.00000 82 A55 -0.03912 -0.03912 0.000001000.00000 83 D1 0.00455 0.00455 0.000001000.00000 84 D2 0.00379 0.00379 0.000001000.00000 85 D3 0.00464 0.00464 0.000001000.00000 86 D4 -0.00854 -0.00854 0.000001000.00000 87 D5 0.10919 0.10919 0.000001000.00000 88 D6 0.00412 0.00412 0.000001000.00000 89 D7 0.01031 0.01031 0.000001000.00000 90 D8 0.12895 0.12895 0.000001000.00000 91 D9 0.00314 0.00314 0.000001000.00000 92 D10 0.00933 0.00933 0.000001000.00000 93 D11 0.12797 0.12797 0.000001000.00000 94 D12 -0.00910 -0.00910 0.000001000.00000 95 D13 0.06823 0.06823 0.000001000.00000 96 D14 0.13976 0.13976 0.000001000.00000 97 D15 -0.08597 -0.08597 0.000001000.00000 98 D16 -0.00863 -0.00863 0.000001000.00000 99 D17 0.06290 0.06290 0.000001000.00000 100 D18 -0.14618 -0.14618 0.000001000.00000 101 D19 -0.06885 -0.06885 0.000001000.00000 102 D20 0.00268 0.00268 0.000001000.00000 103 D21 -0.03557 -0.03557 0.000001000.00000 104 D22 -0.00443 -0.00443 0.000001000.00000 105 D23 -0.02730 -0.02730 0.000001000.00000 106 D24 -0.01318 -0.01318 0.000001000.00000 107 D25 0.01796 0.01796 0.000001000.00000 108 D26 -0.00491 -0.00491 0.000001000.00000 109 D27 -0.01681 -0.01681 0.000001000.00000 110 D28 0.01432 0.01432 0.000001000.00000 111 D29 -0.00854 -0.00854 0.000001000.00000 112 D30 0.00001 0.00001 0.000001000.00000 113 D31 0.15233 0.15233 0.000001000.00000 114 D32 0.01096 0.01096 0.000001000.00000 115 D33 -0.00530 -0.00530 0.000001000.00000 116 D34 0.03070 0.03070 0.000001000.00000 117 D35 0.00954 0.00954 0.000001000.00000 118 D36 -0.00672 -0.00672 0.000001000.00000 119 D37 -0.13048 -0.13048 0.000001000.00000 120 D38 -0.14674 -0.14674 0.000001000.00000 121 D39 -0.11074 -0.11074 0.000001000.00000 122 D40 0.02669 0.02669 0.000001000.00000 123 D41 0.00425 0.00425 0.000001000.00000 124 D42 0.00837 0.00837 0.000001000.00000 125 D43 0.05145 0.05145 0.000001000.00000 126 D44 0.02900 0.02900 0.000001000.00000 127 D45 0.03313 0.03313 0.000001000.00000 128 D46 0.02652 0.02652 0.000001000.00000 129 D47 0.00407 0.00407 0.000001000.00000 130 D48 0.00820 0.00820 0.000001000.00000 131 D49 -0.02021 -0.02021 0.000001000.00000 132 D50 -0.04898 -0.04898 0.000001000.00000 133 D51 -0.03412 -0.03412 0.000001000.00000 134 D52 0.01061 0.01061 0.000001000.00000 135 D53 -0.00014 -0.00014 0.000001000.00000 136 D54 0.14588 0.14588 0.000001000.00000 137 D55 0.13513 0.13513 0.000001000.00000 138 D56 0.00551 0.00551 0.000001000.00000 139 D57 -0.00524 -0.00524 0.000001000.00000 140 D58 -0.03285 -0.03285 0.000001000.00000 141 D59 -0.03692 -0.03692 0.000001000.00000 142 D60 -0.03310 -0.03310 0.000001000.00000 143 D61 -0.17187 -0.17187 0.000001000.00000 144 D62 -0.17594 -0.17594 0.000001000.00000 145 D63 -0.17212 -0.17212 0.000001000.00000 146 D64 -0.02944 -0.02944 0.000001000.00000 147 D65 -0.03351 -0.03351 0.000001000.00000 148 D66 -0.02968 -0.02968 0.000001000.00000 149 D67 0.01924 0.01924 0.000001000.00000 150 D68 0.00646 0.00646 0.000001000.00000 151 D69 0.03151 0.03151 0.000001000.00000 152 D70 0.01872 0.01872 0.000001000.00000 153 D71 -0.02714 -0.02714 0.000001000.00000 154 D72 -0.14067 -0.14067 0.000001000.00000 155 D73 0.00846 0.00846 0.000001000.00000 156 D74 -0.01506 -0.01506 0.000001000.00000 157 D75 -0.12859 -0.12859 0.000001000.00000 158 D76 0.02053 0.02053 0.000001000.00000 159 D77 -0.02734 -0.02734 0.000001000.00000 160 D78 -0.04070 -0.04070 0.000001000.00000 161 D79 -0.03011 -0.03011 0.000001000.00000 162 D80 -0.03898 -0.03898 0.000001000.00000 163 D81 -0.02886 -0.02886 0.000001000.00000 164 D82 0.10390 0.10390 0.000001000.00000 165 D83 0.09503 0.09503 0.000001000.00000 166 D84 0.10516 0.10516 0.000001000.00000 167 D85 -0.03395 -0.03395 0.000001000.00000 168 D86 -0.04282 -0.04282 0.000001000.00000 169 D87 -0.03269 -0.03269 0.000001000.00000 170 D88 0.05020 0.05020 0.000001000.00000 171 D89 0.05653 0.05653 0.000001000.00000 172 D90 0.05448 0.05448 0.000001000.00000 173 D91 0.05912 0.05912 0.000001000.00000 174 D92 0.06545 0.06545 0.000001000.00000 175 D93 0.06340 0.06340 0.000001000.00000 176 D94 0.05336 0.05336 0.000001000.00000 177 D95 0.05969 0.05969 0.000001000.00000 178 D96 0.05764 0.05764 0.000001000.00000 179 D97 0.04931 0.04931 0.000001000.00000 180 D98 0.05632 0.05632 0.000001000.00000 181 D99 0.05249 0.05249 0.000001000.00000 182 D100 -0.12649 -0.12649 0.000001000.00000 RFO step: Lambda0=1.628145184D-01 Lambda=-6.42303337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02312793 RMS(Int)= 0.00089354 Iteration 2 RMS(Cart)= 0.00076118 RMS(Int)= 0.00029691 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00029691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66469 0.00544 0.00000 -0.00011 -0.00020 2.66448 R2 2.67734 0.00549 0.00000 0.00125 0.00122 2.67856 R3 2.30317 0.01145 0.00000 0.00265 0.00265 2.30582 R4 2.30313 0.00549 0.00000 0.00007 0.00007 2.30320 R5 2.85205 0.03835 0.00000 0.00907 0.00903 2.86108 R6 2.71297 0.04584 0.00000 -0.00577 -0.00597 2.70700 R7 3.07297 0.10009 0.00000 0.07355 0.07385 3.14681 R8 2.08458 0.01857 0.00000 0.00282 0.00223 2.08681 R9 2.84925 0.03241 0.00000 0.01131 0.01126 2.86051 R10 3.12361 0.07992 0.00000 0.07241 0.07270 3.19631 R11 2.09156 0.00867 0.00000 -0.00135 -0.00135 2.09020 R12 4.08201 0.10627 0.00000 -0.20506 -0.20540 3.87661 R13 2.72749 0.04518 0.00000 -0.00631 -0.00643 2.72106 R14 2.89602 -0.00202 0.00000 -0.00820 -0.00849 2.88753 R15 2.09427 -0.00008 0.00000 -0.00287 -0.00287 2.09141 R16 2.64117 -0.04296 0.00000 -0.00463 -0.00452 2.63665 R17 2.07439 0.00200 0.00000 0.00136 0.00136 2.07575 R18 2.74507 0.02080 0.00000 -0.00921 -0.00902 2.73605 R19 2.10371 -0.01816 0.00000 0.00248 0.00269 2.10641 R20 2.85247 0.02447 0.00000 0.00275 0.00297 2.85544 R21 2.09415 0.00015 0.00000 -0.00241 -0.00241 2.09173 R22 2.83995 0.01248 0.00000 0.00275 0.00296 2.84291 R23 2.12053 0.00149 0.00000 0.00096 0.00096 2.12149 R24 2.12396 0.00216 0.00000 0.00134 0.00134 2.12529 R25 2.12087 0.00192 0.00000 0.00108 0.00108 2.12194 R26 2.11970 0.02333 0.00000 0.01343 0.01357 2.13327 R27 3.07490 0.05382 0.00000 -0.15477 -0.15469 2.92022 A1 1.91855 -0.00125 0.00000 -0.00659 -0.00669 1.91186 A2 2.03685 -0.00530 0.00000 -0.00081 -0.00078 2.03607 A3 1.89962 0.00903 0.00000 0.00190 0.00182 1.90144 A4 2.34660 -0.00390 0.00000 -0.00117 -0.00114 2.34546 A5 1.84378 -0.00968 0.00000 0.00313 0.00310 1.84688 A6 1.66223 0.04111 0.00000 -0.00036 -0.00044 1.66179 A7 2.09082 0.00736 0.00000 0.01346 0.01352 2.10434 A8 1.98249 -0.02628 0.00000 -0.01236 -0.01225 1.97023 A9 2.25700 -0.00643 0.00000 0.00468 0.00334 2.26033 A10 1.48006 0.01055 0.00000 -0.02862 -0.02835 1.45171 A11 1.88836 -0.01267 0.00000 -0.00747 -0.00768 1.88068 A12 1.99045 -0.02064 0.00000 -0.00758 -0.00764 1.98280 A13 2.23125 0.00229 0.00000 0.01790 0.01718 2.24843 A14 1.61487 0.02347 0.00000 -0.01791 -0.01790 1.59696 A15 2.11614 0.00575 0.00000 0.00832 0.00737 2.12351 A16 1.41304 0.01363 0.00000 -0.02801 -0.02765 1.38539 A17 2.04193 -0.00308 0.00000 -0.00209 -0.00230 2.03964 A18 1.87097 0.01347 0.00000 0.00765 0.00764 1.87862 A19 1.51157 0.03050 0.00000 0.00280 0.00281 1.51438 A20 2.36505 -0.00886 0.00000 -0.00165 -0.00217 2.36288 A21 1.34577 0.01910 0.00000 -0.01245 -0.01230 1.33347 A22 1.77182 -0.03392 0.00000 0.04379 0.04351 1.81533 A23 1.57242 0.02315 0.00000 -0.00683 -0.00675 1.56567 A24 1.51795 0.01969 0.00000 -0.01932 -0.01928 1.49866 A25 2.01813 -0.02110 0.00000 -0.00537 -0.00531 2.01282 A26 2.15851 -0.00207 0.00000 0.01381 0.01349 2.17200 A27 2.03160 -0.00039 0.00000 0.00809 0.00808 2.03968 A28 2.01204 -0.00765 0.00000 -0.00718 -0.00757 2.00447 A29 2.07492 -0.01100 0.00000 -0.00420 -0.00440 2.07052 A30 2.10153 0.00275 0.00000 0.00504 0.00505 2.10658 A31 2.10127 0.00663 0.00000 -0.00299 -0.00298 2.09829 A32 2.04040 0.00863 0.00000 0.00588 0.00538 2.04578 A33 2.13182 0.00127 0.00000 -0.00734 -0.00791 2.12391 A34 2.11055 -0.01044 0.00000 0.00046 0.00092 2.11147 A35 1.49294 0.01981 0.00000 -0.02166 -0.02150 1.47144 A36 1.62543 0.02663 0.00000 0.00009 0.00014 1.62557 A37 1.97417 -0.02750 0.00000 -0.01723 -0.01734 1.95683 A38 2.12647 -0.00185 0.00000 0.01012 0.00971 2.13618 A39 2.11632 -0.00588 0.00000 0.00062 0.00008 2.11640 A40 1.96354 -0.00048 0.00000 0.00627 0.00622 1.96977 A41 2.02126 -0.01867 0.00000 -0.00818 -0.00841 2.01285 A42 1.91105 0.00028 0.00000 0.00076 0.00088 1.91193 A43 1.86793 0.01025 0.00000 0.00256 0.00259 1.87051 A44 1.88220 0.00709 0.00000 0.00119 0.00131 1.88351 A45 1.87643 0.00704 0.00000 0.01174 0.01175 1.88818 A46 1.90225 -0.00572 0.00000 -0.00828 -0.00832 1.89394 A47 1.95522 0.00361 0.00000 0.00151 0.00085 1.95607 A48 1.89183 0.00019 0.00000 0.00622 0.00665 1.89849 A49 1.93885 -0.01111 0.00000 -0.01232 -0.01279 1.92606 A50 1.90881 -0.00166 0.00000 0.00563 0.00555 1.91436 A51 1.91447 0.00265 0.00000 -0.00289 -0.00190 1.91257 A52 1.85142 0.00652 0.00000 0.00229 0.00199 1.85341 A53 1.18382 0.04043 0.00000 0.05028 0.05040 1.23422 A54 1.65786 0.03528 0.00000 0.03217 0.03179 1.68965 A55 1.87122 -0.00602 0.00000 0.02019 0.01901 1.89024 D1 -3.07931 -0.00332 0.00000 0.00088 0.00086 -3.07845 D2 0.07647 0.00687 0.00000 0.00581 0.00585 0.08232 D3 -3.09297 -0.00793 0.00000 -0.02335 -0.02348 -3.11645 D4 -0.04406 0.00500 0.00000 0.01110 0.01104 -0.03302 D5 -1.80707 0.03124 0.00000 -0.03558 -0.03550 -1.84257 D6 -0.07819 -0.01608 0.00000 -0.02166 -0.02179 -0.09998 D7 1.95151 -0.03172 0.00000 -0.03422 -0.03427 1.91723 D8 -2.81326 0.00428 0.00000 -0.06662 -0.06665 -2.87992 D9 3.08116 -0.00334 0.00000 -0.01551 -0.01557 3.06559 D10 -1.17233 -0.01898 0.00000 -0.02806 -0.02805 -1.20038 D11 0.34609 0.01703 0.00000 -0.06047 -0.06043 0.28566 D12 0.05028 0.01813 0.00000 0.02742 0.02730 0.07758 D13 1.81981 0.03032 0.00000 -0.00074 -0.00069 1.81912 D14 -2.76348 0.03303 0.00000 -0.03593 -0.03620 -2.79968 D15 -1.74819 -0.01431 0.00000 0.03104 0.03099 -1.71720 D16 0.02134 -0.00212 0.00000 0.00288 0.00300 0.02434 D17 1.72124 0.00059 0.00000 -0.03231 -0.03251 1.68873 D18 2.73233 -0.00059 0.00000 0.08101 0.08093 2.81326 D19 -1.78132 0.01159 0.00000 0.05286 0.05294 -1.72839 D20 -0.08142 0.01431 0.00000 0.01766 0.01743 -0.06400 D21 -0.90118 -0.00641 0.00000 0.00394 0.00385 -0.89733 D22 -3.06052 -0.00224 0.00000 -0.01098 -0.01106 -3.07158 D23 1.18628 0.00015 0.00000 0.00793 0.00793 1.19421 D24 1.01171 -0.00350 0.00000 0.00413 0.00403 1.01574 D25 -1.14763 0.00067 0.00000 -0.01078 -0.01088 -1.15851 D26 3.09917 0.00306 0.00000 0.00813 0.00811 3.10728 D27 -2.98717 -0.01221 0.00000 -0.00808 -0.00852 -2.99568 D28 1.13668 -0.00804 0.00000 -0.02299 -0.02343 1.11325 D29 -0.89971 -0.00565 0.00000 -0.00408 -0.00443 -0.90414 D30 -2.72950 -0.00647 0.00000 -0.01981 -0.01963 -2.74912 D31 0.92667 0.01884 0.00000 -0.07718 -0.07724 0.84944 D32 -0.00665 -0.01538 0.00000 -0.02475 -0.02471 -0.03135 D33 3.01699 0.00199 0.00000 0.01925 0.01934 3.03634 D34 1.56398 0.00939 0.00000 -0.00665 -0.00620 1.55779 D35 -2.03727 0.00035 0.00000 -0.00807 -0.00826 -2.04554 D36 0.98637 0.01772 0.00000 0.03593 0.03579 1.02215 D37 2.83295 -0.02956 0.00000 0.03603 0.03580 2.86875 D38 -0.42660 -0.01219 0.00000 0.08003 0.07985 -0.34675 D39 -1.87961 -0.00478 0.00000 0.05414 0.05431 -1.82530 D40 -1.08415 0.00683 0.00000 -0.00896 -0.00891 -1.09305 D41 1.04012 0.00375 0.00000 0.00084 0.00064 1.04076 D42 3.06661 0.00915 0.00000 0.00326 0.00304 3.06965 D43 0.85699 -0.00025 0.00000 -0.02786 -0.02770 0.82929 D44 2.98126 -0.00333 0.00000 -0.01805 -0.01816 2.96310 D45 -1.27544 0.00207 0.00000 -0.01564 -0.01576 -1.29119 D46 2.97315 0.00123 0.00000 -0.01531 -0.01514 2.95801 D47 -1.18577 -0.00185 0.00000 -0.00551 -0.00560 -1.19137 D48 0.84072 0.00355 0.00000 -0.00310 -0.00320 0.83753 D49 1.60356 0.00616 0.00000 0.02031 0.02026 1.62382 D50 -2.60813 -0.00969 0.00000 0.01971 0.01940 -2.58873 D51 -0.26168 -0.01354 0.00000 0.01196 0.01140 -0.25028 D52 -1.01929 -0.00434 0.00000 -0.00419 -0.00421 -1.02350 D53 2.01064 -0.02036 0.00000 -0.02627 -0.02616 1.98448 D54 0.48907 0.03486 0.00000 -0.03253 -0.03281 0.45626 D55 -2.76418 0.01885 0.00000 -0.05461 -0.05476 -2.81894 D56 -3.09501 0.00688 0.00000 0.00364 0.00355 -3.09146 D57 -0.06508 -0.00913 0.00000 -0.01845 -0.01840 -0.08348 D58 1.29213 0.02026 0.00000 0.04184 0.04163 1.33376 D59 -2.88331 0.02058 0.00000 0.05398 0.05361 -2.82970 D60 -0.85574 0.02236 0.00000 0.05354 0.05275 -0.80299 D61 -0.24536 -0.02093 0.00000 0.06401 0.06415 -0.18121 D62 1.86238 -0.02061 0.00000 0.07615 0.07614 1.93852 D63 -2.39324 -0.01883 0.00000 0.07571 0.07528 -2.31796 D64 -2.94893 0.00513 0.00000 0.02480 0.02499 -2.92395 D65 -0.84119 0.00545 0.00000 0.03693 0.03698 -0.80422 D66 1.18638 0.00722 0.00000 0.03649 0.03611 1.22249 D67 -0.16133 -0.01275 0.00000 -0.02517 -0.02498 -0.18630 D68 2.94953 -0.03273 0.00000 -0.06214 -0.06181 2.88772 D69 3.09191 0.00352 0.00000 -0.00361 -0.00367 3.08824 D70 -0.08041 -0.01647 0.00000 -0.04059 -0.04051 -0.12092 D71 1.21151 0.02677 0.00000 0.03441 0.03430 1.24581 D72 -0.37532 -0.01703 0.00000 0.04842 0.04843 -0.32689 D73 -3.07490 0.00556 0.00000 0.00043 0.00043 -3.07447 D74 -1.89975 0.04628 0.00000 0.07105 0.07103 -1.82872 D75 2.79661 0.00248 0.00000 0.08506 0.08515 2.88176 D76 0.09703 0.02506 0.00000 0.03708 0.03715 0.13418 D77 -1.82774 0.00456 0.00000 0.03187 0.03107 -1.79667 D78 1.28191 -0.01587 0.00000 -0.00648 -0.00708 1.27483 D79 -0.91516 -0.01486 0.00000 0.01048 0.01027 -0.90489 D80 1.21691 -0.01872 0.00000 0.00675 0.00666 1.22357 D81 -3.00683 -0.01959 0.00000 -0.00124 -0.00130 -3.00813 D82 0.59788 0.02490 0.00000 -0.01478 -0.01493 0.58295 D83 2.72995 0.02104 0.00000 -0.01851 -0.01854 2.71141 D84 -1.49379 0.02017 0.00000 -0.02649 -0.02650 -1.52029 D85 -2.95066 0.00288 0.00000 0.02797 0.02790 -2.92277 D86 -0.81860 -0.00099 0.00000 0.02424 0.02429 -0.79431 D87 1.24085 -0.00186 0.00000 0.01625 0.01633 1.25718 D88 -0.26557 -0.00432 0.00000 -0.03795 -0.03767 -0.30324 D89 -2.36345 -0.00577 0.00000 -0.05052 -0.05038 -2.41382 D90 1.89601 -0.01417 0.00000 -0.05485 -0.05486 1.84116 D91 -2.41288 0.00277 0.00000 -0.03418 -0.03401 -2.44689 D92 1.77242 0.00132 0.00000 -0.04674 -0.04671 1.72571 D93 -0.25130 -0.00707 0.00000 -0.05107 -0.05120 -0.30249 D94 1.82147 0.00207 0.00000 -0.03126 -0.03113 1.79034 D95 -0.27641 0.00063 0.00000 -0.04383 -0.04384 -0.32024 D96 -2.30013 -0.00777 0.00000 -0.04815 -0.04832 -2.34845 D97 0.29987 0.00377 0.00000 -0.04066 -0.04125 0.25861 D98 -1.87126 0.00501 0.00000 -0.03193 -0.03220 -1.90347 D99 2.35217 0.00196 0.00000 -0.03837 -0.03889 2.31328 D100 0.67632 -0.01337 0.00000 0.07326 0.07407 0.75039 Item Value Threshold Converged? Maximum Force 0.106274 0.000450 NO RMS Force 0.020750 0.000300 NO Maximum Displacement 0.158427 0.001800 NO RMS Displacement 0.023203 0.001200 NO Predicted change in Energy= 1.564337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.182025 -7.010099 0.926730 2 8 0 -3.312203 -6.863368 0.218378 3 8 0 0.931002 -6.670083 1.586351 4 6 0 -0.129602 -6.146166 1.292903 5 6 0 -0.628286 -4.717345 1.247739 6 6 0 -1.955839 -4.783796 0.713706 7 6 0 -2.309988 -6.244940 0.537707 8 6 0 -0.604429 -4.496512 2.898081 9 6 0 -1.367869 -5.706127 3.063530 10 6 0 -2.616340 -5.798311 2.447442 11 6 0 -3.165463 -4.585143 1.879138 12 6 0 -2.674757 -3.211753 2.274399 13 6 0 -1.211379 -3.123700 2.612041 14 1 0 0.401881 -4.473370 3.358130 15 1 0 -0.927568 -6.584351 3.554883 16 1 0 -3.143670 -6.773989 2.335869 17 1 0 -4.177338 -4.567660 1.430780 18 1 0 -2.881865 -2.485468 1.443769 19 1 0 -1.070083 -2.470890 3.514673 20 1 0 -0.658106 -2.617896 1.767994 21 1 0 -3.263358 -2.896579 3.179422 22 1 0 0.083842 -3.873397 1.256898 23 1 0 -2.557198 -3.980423 0.248532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.249656 0.000000 3 O 2.239552 4.462455 0.000000 4 C 1.409984 3.434812 1.218803 0.000000 5 C 2.380419 3.587256 2.521750 1.514020 0.000000 6 C 2.366557 2.531737 3.557167 2.350886 1.432482 7 C 1.417430 1.220188 3.432844 2.309580 2.380296 8 C 3.246223 4.484958 2.966916 2.350195 1.665222 9 C 2.510139 3.635179 2.897598 2.205008 2.195852 10 C 2.416248 2.566573 3.753012 2.763662 2.561274 11 C 3.274374 2.823113 4.605836 3.463657 2.617901 12 C 4.297894 4.238850 5.043308 4.006486 2.740234 13 C 4.236182 4.912047 4.268334 3.470688 2.177390 14 H 3.854278 5.418907 2.871361 2.710329 2.361042 15 H 2.674547 4.110547 2.708644 2.438301 2.982983 16 H 2.426824 2.126067 4.144336 3.250622 3.426509 17 H 3.897625 2.736540 5.526258 4.346822 3.556920 18 H 4.860975 4.566485 5.662975 4.582404 3.177786 19 H 5.226319 5.931823 5.035473 4.396411 3.221915 20 H 4.502628 5.241142 4.356429 3.599127 2.163155 21 H 5.131045 4.950311 5.862582 4.892771 3.740347 22 H 3.398577 4.642367 2.940692 2.283054 1.104291 23 H 3.395584 2.980321 4.603430 3.416779 2.293942 6 7 8 9 10 6 C 0.000000 7 C 1.513716 0.000000 8 C 2.584635 3.396659 0.000000 9 C 2.591926 2.749125 1.439924 0.000000 10 C 2.114555 1.985048 2.438347 1.395257 0.000000 11 C 1.691416 2.299174 2.757715 2.427083 1.447854 12 C 2.328933 3.514168 2.515123 2.924481 2.592997 13 C 2.629414 3.905374 1.528013 2.626264 3.025649 14 H 3.556429 4.295053 1.106725 2.176808 3.419719 15 H 3.517332 3.336110 2.212437 1.098439 2.167079 16 H 2.828997 2.051415 3.456982 2.196198 1.114663 17 H 2.344348 2.664177 3.863122 3.443123 2.232671 18 H 2.583182 3.909172 3.368388 3.910046 3.471713 19 H 3.738920 4.964186 2.167987 3.280087 3.821207 20 H 2.736194 4.171063 2.192983 3.423353 3.796230 21 H 3.369118 4.370251 3.115902 3.391147 3.061777 22 H 2.298735 3.445558 1.885596 2.954705 3.523303 23 H 1.106087 2.296252 3.331631 3.509526 2.853667 11 12 13 14 15 11 C 0.000000 12 C 1.511033 0.000000 13 C 2.547824 1.504404 0.000000 14 H 3.863399 3.497406 2.231786 0.000000 15 H 3.437022 4.008331 3.598000 2.502476 0.000000 16 H 2.236096 3.593492 4.139400 4.348424 2.536348 17 H 1.106898 2.192698 3.503899 4.969187 4.374912 18 H 2.163009 1.122644 2.136052 4.289466 5.007686 19 H 3.396418 2.159198 1.122885 2.490203 4.116125 20 H 3.188926 2.162405 1.128878 2.663623 4.358709 21 H 2.133441 1.124657 2.141056 3.994019 4.381386 22 H 3.384043 3.013793 2.018925 2.208233 3.694990 23 H 1.842430 2.169979 2.851557 4.320734 4.513102 16 17 18 19 20 16 H 0.000000 17 H 2.599144 0.000000 18 H 4.388144 2.452335 0.000000 19 H 4.919960 4.288833 2.751619 0.000000 20 H 4.875820 4.037361 2.251169 1.800618 0.000000 21 H 3.969914 2.585657 1.824017 2.259217 2.976093 22 H 4.471515 4.320867 3.279738 2.897606 1.545312 23 H 3.536232 2.089835 1.941364 3.893312 2.787794 21 22 23 21 H 0.000000 22 H 3.981711 0.000000 23 H 3.203669 2.829019 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.906128 0.087519 0.012687 2 8 0 -1.529733 2.302088 -0.109628 3 8 0 -1.863606 -2.147852 -0.117323 4 6 0 -1.251913 -1.114601 -0.326381 5 6 0 0.124445 -0.789594 -0.866994 6 6 0 0.182815 0.639109 -0.953055 7 6 0 -1.099953 1.189607 -0.367567 8 6 0 0.949709 -1.393463 0.447253 9 6 0 0.121728 -0.603201 1.320931 10 6 0 0.106408 0.782103 1.155275 11 6 0 1.101883 1.354560 0.273457 12 6 0 2.357579 0.611957 -0.120232 13 6 0 2.209924 -0.879757 -0.247578 14 1 0 0.902450 -2.492122 0.571971 15 1 0 -0.578575 -1.084609 2.016913 16 1 0 -0.677145 1.419586 1.626587 17 1 0 1.191168 2.450026 0.142286 18 1 0 2.735445 1.006588 -1.100953 19 1 0 3.103906 -1.388179 0.203169 20 1 0 2.201370 -1.167296 -1.339188 21 1 0 3.129292 0.822039 0.670449 22 1 0 0.706377 -1.550823 -1.415943 23 1 0 0.865690 1.270436 -1.551834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3382671 1.1210234 0.7544807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 490.9664633310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.002903 -0.000195 0.009288 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115896678565 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.011508922 -0.013487439 -0.025135703 2 8 -0.004534452 -0.005881740 -0.022749224 3 8 0.004598761 -0.002108166 -0.000074662 4 6 0.012236531 -0.017093976 -0.058794022 5 6 0.091785820 -0.028728332 0.009070780 6 6 -0.081099908 0.010786584 -0.049500375 7 6 0.049317072 -0.021084193 -0.073099049 8 6 -0.019777633 0.022551020 -0.034803451 9 6 -0.080878990 -0.015572349 0.071316182 10 6 -0.013177497 -0.006498035 0.150076457 11 6 0.040397959 0.023722956 -0.008611536 12 6 -0.027860266 0.015480581 0.042258512 13 6 -0.015805045 0.027062185 0.068063127 14 1 0.000184278 0.000039115 0.000500980 15 1 0.001462710 0.000172094 0.002512134 16 1 -0.005577035 0.005600731 0.026045830 17 1 -0.002691622 -0.006483340 0.004635813 18 1 -0.005446507 0.001966225 0.001670015 19 1 -0.001045113 0.001530809 0.000322452 20 1 -0.003924841 0.015924664 0.009099878 21 1 -0.001744397 0.003432320 -0.000657254 22 1 0.024571988 -0.010448319 -0.059481326 23 1 0.027499267 -0.000883394 -0.052665558 ------------------------------------------------------------------- Cartesian Forces: Max 0.150076457 RMS 0.035824316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111190978 RMS 0.019944898 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 --- 0.00931 0.01003 0.01341 0.01755 0.01774 Eigenvalues --- 0.02015 0.02208 0.02382 0.02625 0.02770 Eigenvalues --- 0.02828 0.03079 0.03293 0.03627 0.03691 Eigenvalues --- 0.03979 0.04734 0.04789 0.05147 0.05343 Eigenvalues --- 0.05777 0.06180 0.06443 0.07208 0.07719 Eigenvalues --- 0.08146 0.08859 0.08971 0.10162 0.10841 Eigenvalues --- 0.11090 0.11561 0.14528 0.15452 0.15838 Eigenvalues --- 0.16720 0.17996 0.18508 0.19241 0.22989 Eigenvalues --- 0.24994 0.25763 0.26214 0.28426 0.30038 Eigenvalues --- 0.30259 0.31294 0.31420 0.31428 0.31430 Eigenvalues --- 0.31603 0.32191 0.32543 0.32684 0.32685 Eigenvalues --- 0.33048 0.34053 0.35205 0.39578 0.42039 Eigenvalues --- 0.42781 0.96203 0.962081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D11 D10 D1 D94 1 0.49581 0.49520 0.49492 -0.38670 -0.07461 D95 D91 D92 D96 D93 1 -0.07254 -0.07241 -0.07034 -0.06995 -0.06776 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00204 0.00204 0.17220 0.02770 2 R2 0.00299 0.00299 -0.01173 0.01003 3 R3 0.00150 0.00150 0.01067 0.01341 4 R4 0.00111 0.00111 0.00803 0.01755 5 R5 0.00595 0.00595 -0.00693 0.01774 6 R6 0.06902 0.06902 -0.00887 0.02015 7 R7 0.01511 0.01511 0.00831 0.02208 8 R8 0.00939 0.00939 0.01597 0.02382 9 R9 0.00659 0.00659 -0.01177 0.02625 10 R10 0.01860 0.01860 0.00034 0.00931 11 R11 0.00871 0.00871 0.02053 0.02828 12 R12 0.58404 0.58404 -0.00432 0.03079 13 R13 0.04556 0.04556 -0.01356 0.03293 14 R14 0.02095 0.02095 -0.01940 0.03627 15 R15 0.00431 0.00431 -0.00065 0.03691 16 R16 -0.03438 -0.03438 0.00098 0.03979 17 R17 -0.00122 -0.00122 -0.00405 0.04734 18 R18 0.03796 0.03796 -0.00737 0.04789 19 R19 -0.00358 -0.00358 -0.00612 0.05147 20 R20 0.01284 0.01284 -0.00308 0.05343 21 R21 0.00436 0.00436 0.00003 0.05777 22 R22 -0.00469 -0.00469 0.00949 0.06180 23 R23 -0.00080 -0.00080 0.00263 0.06443 24 R24 -0.00135 -0.00135 -0.01068 0.07208 25 R25 -0.00073 -0.00073 0.00597 0.07719 26 R26 -0.00413 -0.00413 -0.00486 0.08146 27 R27 0.33897 0.33897 0.00335 0.08859 28 A1 0.00979 0.00979 -0.00903 0.08971 29 A2 -0.00239 -0.00239 0.01958 0.10162 30 A3 0.00566 0.00566 0.01321 0.10841 31 A4 -0.00329 -0.00329 -0.00091 0.11090 32 A5 -0.01078 -0.01078 0.03785 0.11561 33 A6 0.08260 0.08260 -0.00463 0.14528 34 A7 -0.01609 -0.01609 0.02323 0.15452 35 A8 -0.02084 -0.02084 0.00518 0.15838 36 A9 -0.02239 -0.02239 0.03614 0.16720 37 A10 0.06072 0.06072 0.01099 0.17996 38 A11 -0.00851 -0.00851 0.04209 0.18508 39 A12 -0.02939 -0.02939 -0.01101 0.19241 40 A13 -0.02156 -0.02156 0.00637 0.22989 41 A14 0.08068 0.08068 0.00045 0.24994 42 A15 -0.00396 -0.00396 0.01486 0.25763 43 A16 0.07409 0.07409 0.01415 0.26214 44 A17 -0.00090 -0.00090 0.00864 0.28426 45 A18 0.00354 0.00354 -0.01172 0.30038 46 A19 0.05667 0.05667 0.00225 0.30259 47 A20 -0.00371 -0.00371 0.00048 0.31294 48 A21 0.06522 0.06522 -0.01287 0.31420 49 A22 -0.13225 -0.13225 -0.00494 0.31428 50 A23 0.08062 0.08062 0.00760 0.31430 51 A24 0.07041 0.07041 0.00484 0.31603 52 A25 -0.03072 -0.03072 0.01655 0.32191 53 A26 -0.01819 -0.01819 0.00666 0.32543 54 A27 -0.02434 -0.02434 0.00030 0.32684 55 A28 -0.00747 -0.00747 0.00012 0.32685 56 A29 -0.01355 -0.01355 0.00442 0.33048 57 A30 -0.00604 -0.00604 0.00080 0.34053 58 A31 0.01693 0.01693 0.01680 0.35205 59 A32 -0.01445 -0.01445 0.02640 0.39578 60 A33 0.02213 0.02213 -0.00550 0.42039 61 A34 -0.00905 -0.00905 -0.00785 0.42781 62 A35 0.09159 0.09159 0.00343 0.96203 63 A36 0.05096 0.05096 0.00516 0.96208 64 A37 -0.01786 -0.01786 0.000001000.00000 65 A38 -0.01615 -0.01615 0.000001000.00000 66 A39 -0.01551 -0.01551 0.000001000.00000 67 A40 -0.01652 -0.01652 0.000001000.00000 68 A41 -0.01026 -0.01026 0.000001000.00000 69 A42 -0.00166 -0.00166 0.000001000.00000 70 A43 0.00937 0.00937 0.000001000.00000 71 A44 -0.00187 -0.00187 0.000001000.00000 72 A45 -0.00072 -0.00072 0.000001000.00000 73 A46 0.00616 0.00616 0.000001000.00000 74 A47 -0.01142 -0.01142 0.000001000.00000 75 A48 -0.00076 -0.00076 0.000001000.00000 76 A49 0.00893 0.00893 0.000001000.00000 77 A50 0.00373 0.00373 0.000001000.00000 78 A51 0.00055 0.00055 0.000001000.00000 79 A52 -0.00040 -0.00040 0.000001000.00000 80 A53 -0.00515 -0.00515 0.000001000.00000 81 A54 0.00340 0.00340 0.000001000.00000 82 A55 -0.03407 -0.03407 0.000001000.00000 83 D1 0.00888 0.00888 0.000001000.00000 84 D2 0.00983 0.00983 0.000001000.00000 85 D3 0.00393 0.00393 0.000001000.00000 86 D4 -0.01141 -0.01141 0.000001000.00000 87 D5 0.10955 0.10955 0.000001000.00000 88 D6 -0.00213 -0.00213 0.000001000.00000 89 D7 0.00265 0.00265 0.000001000.00000 90 D8 0.12088 0.12088 0.000001000.00000 91 D9 -0.00099 -0.00099 0.000001000.00000 92 D10 0.00379 0.00379 0.000001000.00000 93 D11 0.12202 0.12202 0.000001000.00000 94 D12 -0.00486 -0.00486 0.000001000.00000 95 D13 0.07292 0.07292 0.000001000.00000 96 D14 0.13932 0.13932 0.000001000.00000 97 D15 -0.08661 -0.08661 0.000001000.00000 98 D16 -0.00883 -0.00883 0.000001000.00000 99 D17 0.05757 0.05757 0.000001000.00000 100 D18 -0.14076 -0.14076 0.000001000.00000 101 D19 -0.06298 -0.06298 0.000001000.00000 102 D20 0.00342 0.00342 0.000001000.00000 103 D21 -0.03583 -0.03583 0.000001000.00000 104 D22 -0.00626 -0.00626 0.000001000.00000 105 D23 -0.02793 -0.02793 0.000001000.00000 106 D24 -0.01328 -0.01328 0.000001000.00000 107 D25 0.01629 0.01629 0.000001000.00000 108 D26 -0.00538 -0.00538 0.000001000.00000 109 D27 -0.01475 -0.01475 0.000001000.00000 110 D28 0.01482 0.01482 0.000001000.00000 111 D29 -0.00685 -0.00685 0.000001000.00000 112 D30 -0.00266 -0.00266 0.000001000.00000 113 D31 0.14964 0.14964 0.000001000.00000 114 D32 0.00999 0.00999 0.000001000.00000 115 D33 -0.00926 -0.00926 0.000001000.00000 116 D34 0.02944 0.02944 0.000001000.00000 117 D35 0.01324 0.01324 0.000001000.00000 118 D36 -0.00601 -0.00601 0.000001000.00000 119 D37 -0.12488 -0.12488 0.000001000.00000 120 D38 -0.14413 -0.14413 0.000001000.00000 121 D39 -0.10543 -0.10543 0.000001000.00000 122 D40 0.02537 0.02537 0.000001000.00000 123 D41 0.00507 0.00507 0.000001000.00000 124 D42 0.00653 0.00653 0.000001000.00000 125 D43 0.04875 0.04875 0.000001000.00000 126 D44 0.02845 0.02845 0.000001000.00000 127 D45 0.02991 0.02991 0.000001000.00000 128 D46 0.02180 0.02180 0.000001000.00000 129 D47 0.00150 0.00150 0.000001000.00000 130 D48 0.00296 0.00296 0.000001000.00000 131 D49 -0.01691 -0.01691 0.000001000.00000 132 D50 -0.04804 -0.04804 0.000001000.00000 133 D51 -0.03188 -0.03188 0.000001000.00000 134 D52 0.01270 0.01270 0.000001000.00000 135 D53 -0.00859 -0.00859 0.000001000.00000 136 D54 0.15501 0.15501 0.000001000.00000 137 D55 0.13372 0.13372 0.000001000.00000 138 D56 0.00843 0.00843 0.000001000.00000 139 D57 -0.01286 -0.01286 0.000001000.00000 140 D58 -0.02556 -0.02556 0.000001000.00000 141 D59 -0.02877 -0.02877 0.000001000.00000 142 D60 -0.02469 -0.02469 0.000001000.00000 143 D61 -0.17439 -0.17439 0.000001000.00000 144 D62 -0.17760 -0.17760 0.000001000.00000 145 D63 -0.17353 -0.17353 0.000001000.00000 146 D64 -0.02700 -0.02700 0.000001000.00000 147 D65 -0.03021 -0.03021 0.000001000.00000 148 D66 -0.02613 -0.02613 0.000001000.00000 149 D67 0.01335 0.01335 0.000001000.00000 150 D68 -0.00998 -0.00998 0.000001000.00000 151 D69 0.03633 0.03633 0.000001000.00000 152 D70 0.01301 0.01301 0.000001000.00000 153 D71 -0.02126 -0.02126 0.000001000.00000 154 D72 -0.14151 -0.14151 0.000001000.00000 155 D73 0.01186 0.01186 0.000001000.00000 156 D74 0.00061 0.00061 0.000001000.00000 157 D75 -0.11964 -0.11964 0.000001000.00000 158 D76 0.03373 0.03373 0.000001000.00000 159 D77 -0.02142 -0.02142 0.000001000.00000 160 D78 -0.04576 -0.04576 0.000001000.00000 161 D79 -0.02916 -0.02916 0.000001000.00000 162 D80 -0.04024 -0.04024 0.000001000.00000 163 D81 -0.02855 -0.02855 0.000001000.00000 164 D82 0.11149 0.11149 0.000001000.00000 165 D83 0.10041 0.10041 0.000001000.00000 166 D84 0.11210 0.11210 0.000001000.00000 167 D85 -0.03004 -0.03004 0.000001000.00000 168 D86 -0.04112 -0.04112 0.000001000.00000 169 D87 -0.02943 -0.02943 0.000001000.00000 170 D88 0.04552 0.04552 0.000001000.00000 171 D89 0.05146 0.05146 0.000001000.00000 172 D90 0.04950 0.04950 0.000001000.00000 173 D91 0.05621 0.05621 0.000001000.00000 174 D92 0.06215 0.06215 0.000001000.00000 175 D93 0.06019 0.06019 0.000001000.00000 176 D94 0.05034 0.05034 0.000001000.00000 177 D95 0.05628 0.05628 0.000001000.00000 178 D96 0.05431 0.05431 0.000001000.00000 179 D97 0.04606 0.04606 0.000001000.00000 180 D98 0.05406 0.05406 0.000001000.00000 181 D99 0.04959 0.04959 0.000001000.00000 182 D100 -0.12170 -0.12170 0.000001000.00000 RFO step: Lambda0=1.866082199D-01 Lambda=-6.03465989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02261734 RMS(Int)= 0.00101187 Iteration 2 RMS(Cart)= 0.00086297 RMS(Int)= 0.00030163 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00030163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 0.00551 0.00000 0.00026 0.00017 2.66465 R2 2.67856 0.00598 0.00000 0.00154 0.00149 2.68005 R3 2.30582 0.01266 0.00000 0.00273 0.00273 2.30855 R4 2.30320 0.00489 0.00000 0.00028 0.00028 2.30348 R5 2.86108 0.02876 0.00000 0.00545 0.00542 2.86650 R6 2.70700 0.04573 0.00000 -0.00948 -0.00976 2.69724 R7 3.14681 0.09325 0.00000 0.06876 0.06905 3.21586 R8 2.08681 0.01717 0.00000 0.00172 0.00111 2.08792 R9 2.86051 0.02778 0.00000 0.00746 0.00748 2.86799 R10 3.19631 0.07666 0.00000 0.06546 0.06565 3.26196 R11 2.09020 0.00656 0.00000 -0.00286 -0.00286 2.08734 R12 3.87661 0.11119 0.00000 -0.20781 -0.20806 3.66855 R13 2.72106 0.03937 0.00000 -0.01019 -0.01032 2.71074 R14 2.88753 0.00087 0.00000 -0.00716 -0.00749 2.88004 R15 2.09141 0.00038 0.00000 -0.00221 -0.00221 2.08919 R16 2.63665 -0.03894 0.00000 -0.00006 0.00009 2.63674 R17 2.07575 0.00157 0.00000 0.00134 0.00134 2.07708 R18 2.73605 0.01915 0.00000 -0.01171 -0.01153 2.72451 R19 2.10641 -0.01099 0.00000 0.00644 0.00655 2.11296 R20 2.85544 0.01961 0.00000 0.00045 0.00068 2.85612 R21 2.09173 0.00048 0.00000 -0.00217 -0.00217 2.08957 R22 2.84291 0.00963 0.00000 0.00269 0.00293 2.84584 R23 2.12149 0.00104 0.00000 0.00079 0.00079 2.12228 R24 2.12529 0.00135 0.00000 0.00100 0.00100 2.12630 R25 2.12194 0.00102 0.00000 0.00042 0.00042 2.12236 R26 2.13327 0.02170 0.00000 0.01241 0.01252 2.14579 R27 2.92022 0.05469 0.00000 -0.15916 -0.15902 2.76120 A1 1.91186 0.00028 0.00000 -0.00594 -0.00601 1.90585 A2 2.03607 -0.00424 0.00000 -0.00005 -0.00004 2.03603 A3 1.90144 0.00795 0.00000 0.00059 0.00055 1.90199 A4 2.34546 -0.00391 0.00000 -0.00058 -0.00056 2.34490 A5 1.84688 -0.00845 0.00000 0.00378 0.00374 1.85063 A6 1.66179 0.03925 0.00000 -0.00291 -0.00294 1.65885 A7 2.10434 0.00749 0.00000 0.01396 0.01396 2.11830 A8 1.97023 -0.02423 0.00000 -0.01041 -0.01039 1.95984 A9 2.26033 -0.00667 0.00000 0.00177 0.00042 2.26076 A10 1.45171 0.00931 0.00000 -0.02961 -0.02933 1.42237 A11 1.88068 -0.01144 0.00000 -0.00570 -0.00582 1.87485 A12 1.98280 -0.01984 0.00000 -0.00383 -0.00391 1.97889 A13 2.24843 0.00182 0.00000 0.01493 0.01424 2.26267 A14 1.59696 0.02379 0.00000 -0.01956 -0.01949 1.57747 A15 2.12351 0.00565 0.00000 0.00561 0.00460 2.12810 A16 1.38539 0.01316 0.00000 -0.02917 -0.02888 1.35651 A17 2.03964 -0.00099 0.00000 -0.00062 -0.00091 2.03873 A18 1.87862 0.01017 0.00000 0.00558 0.00550 1.88411 A19 1.51438 0.02920 0.00000 0.00210 0.00209 1.51646 A20 2.36288 -0.00824 0.00000 -0.00204 -0.00271 2.36018 A21 1.33347 0.02170 0.00000 -0.00640 -0.00630 1.32717 A22 1.81533 -0.03544 0.00000 0.04429 0.04415 1.85948 A23 1.56567 0.02241 0.00000 -0.01167 -0.01157 1.55410 A24 1.49866 0.01885 0.00000 -0.02223 -0.02212 1.47654 A25 2.01282 -0.02019 0.00000 -0.00233 -0.00227 2.01055 A26 2.17200 -0.00083 0.00000 0.01213 0.01161 2.18362 A27 2.03968 -0.00119 0.00000 0.00914 0.00912 2.04880 A28 2.00447 -0.00698 0.00000 -0.00600 -0.00640 1.99806 A29 2.07052 -0.01037 0.00000 -0.00286 -0.00306 2.06746 A30 2.10658 0.00161 0.00000 0.00462 0.00469 2.11127 A31 2.09829 0.00698 0.00000 -0.00341 -0.00334 2.09495 A32 2.04578 0.00735 0.00000 0.00629 0.00587 2.05165 A33 2.12391 0.00145 0.00000 -0.00924 -0.00968 2.11424 A34 2.11147 -0.01000 0.00000 0.00099 0.00137 2.11285 A35 1.47144 0.01936 0.00000 -0.02433 -0.02416 1.44728 A36 1.62557 0.02495 0.00000 -0.00444 -0.00435 1.62121 A37 1.95683 -0.02579 0.00000 -0.01463 -0.01476 1.94208 A38 2.13618 -0.00151 0.00000 0.00821 0.00765 2.14383 A39 2.11640 -0.00522 0.00000 0.00078 0.00024 2.11664 A40 1.96977 -0.00058 0.00000 0.00772 0.00762 1.97739 A41 2.01285 -0.01536 0.00000 -0.00540 -0.00561 2.00724 A42 1.91193 0.00011 0.00000 0.00147 0.00157 1.91350 A43 1.87051 0.00863 0.00000 0.00007 0.00010 1.87061 A44 1.88351 0.00556 0.00000 0.00093 0.00107 1.88458 A45 1.88818 0.00608 0.00000 0.01086 0.01084 1.89902 A46 1.89394 -0.00473 0.00000 -0.00826 -0.00829 1.88564 A47 1.95607 0.00145 0.00000 0.00068 0.00005 1.95612 A48 1.89849 0.00109 0.00000 0.00708 0.00750 1.90599 A49 1.92606 -0.00916 0.00000 -0.01128 -0.01182 1.91424 A50 1.91436 -0.00081 0.00000 0.00606 0.00597 1.92033 A51 1.91257 0.00252 0.00000 -0.00327 -0.00225 1.91032 A52 1.85341 0.00510 0.00000 0.00093 0.00064 1.85406 A53 1.23422 0.03896 0.00000 0.04482 0.04486 1.27907 A54 1.68965 0.03288 0.00000 0.02771 0.02719 1.71684 A55 1.89024 -0.00542 0.00000 0.01804 0.01681 1.90705 D1 -3.07845 -0.00238 0.00000 -0.00093 -0.00099 -3.07944 D2 0.08232 0.00620 0.00000 0.00091 0.00090 0.08322 D3 -3.11645 -0.00855 0.00000 -0.02745 -0.02762 3.13912 D4 -0.03302 0.00456 0.00000 0.01378 0.01374 -0.01928 D5 -1.84257 0.03240 0.00000 -0.03347 -0.03347 -1.87604 D6 -0.09998 -0.01423 0.00000 -0.01670 -0.01675 -0.11674 D7 1.91723 -0.02802 0.00000 -0.02794 -0.02801 1.88923 D8 -2.87992 0.00607 0.00000 -0.06348 -0.06357 -2.94349 D9 3.06559 -0.00354 0.00000 -0.01441 -0.01441 3.05119 D10 -1.20038 -0.01733 0.00000 -0.02565 -0.02566 -1.22604 D11 0.28566 0.01676 0.00000 -0.06119 -0.06123 0.22443 D12 0.07758 0.01571 0.00000 0.02395 0.02386 0.10144 D13 1.81912 0.02972 0.00000 -0.00316 -0.00309 1.81603 D14 -2.79968 0.03199 0.00000 -0.03907 -0.03929 -2.83897 D15 -1.71720 -0.01595 0.00000 0.02945 0.02942 -1.68778 D16 0.02434 -0.00194 0.00000 0.00234 0.00246 0.02680 D17 1.68873 0.00034 0.00000 -0.03357 -0.03374 1.65499 D18 2.81326 -0.00310 0.00000 0.08001 0.07987 2.89313 D19 -1.72839 0.01091 0.00000 0.05290 0.05292 -1.67547 D20 -0.06400 0.01319 0.00000 0.01699 0.01672 -0.04728 D21 -0.89733 -0.00638 0.00000 0.00463 0.00454 -0.89279 D22 -3.07158 -0.00244 0.00000 -0.00986 -0.00999 -3.08158 D23 1.19421 -0.00094 0.00000 0.00807 0.00809 1.20230 D24 1.01574 -0.00291 0.00000 0.00486 0.00478 1.02052 D25 -1.15851 0.00102 0.00000 -0.00963 -0.00976 -1.16827 D26 3.10728 0.00253 0.00000 0.00830 0.00832 3.11560 D27 -2.99568 -0.01091 0.00000 -0.00863 -0.00913 -3.00481 D28 1.11325 -0.00697 0.00000 -0.02312 -0.02367 1.08959 D29 -0.90414 -0.00546 0.00000 -0.00518 -0.00558 -0.90973 D30 -2.74912 -0.00564 0.00000 -0.02132 -0.02113 -2.77025 D31 0.84944 0.01922 0.00000 -0.08193 -0.08194 0.76750 D32 -0.03135 -0.01354 0.00000 -0.02415 -0.02412 -0.05547 D33 3.03634 0.00371 0.00000 0.02841 0.02849 3.06482 D34 1.55779 0.00916 0.00000 -0.00617 -0.00579 1.55200 D35 -2.04554 0.00094 0.00000 -0.01186 -0.01202 -2.05756 D36 1.02215 0.01819 0.00000 0.04069 0.04058 1.06274 D37 2.86875 -0.02886 0.00000 0.03531 0.03506 2.90380 D38 -0.34675 -0.01161 0.00000 0.08786 0.08766 -0.25909 D39 -1.82530 -0.00616 0.00000 0.05328 0.05339 -1.77191 D40 -1.09305 0.00692 0.00000 -0.00788 -0.00786 -1.10091 D41 1.04076 0.00336 0.00000 0.00070 0.00048 1.04124 D42 3.06965 0.00795 0.00000 0.00332 0.00310 3.07275 D43 0.82929 0.00182 0.00000 -0.02420 -0.02408 0.80520 D44 2.96310 -0.00173 0.00000 -0.01563 -0.01574 2.94736 D45 -1.29119 0.00286 0.00000 -0.01301 -0.01312 -1.30432 D46 2.95801 0.00159 0.00000 -0.01195 -0.01176 2.94625 D47 -1.19137 -0.00197 0.00000 -0.00338 -0.00341 -1.19478 D48 0.83753 0.00262 0.00000 -0.00076 -0.00079 0.83673 D49 1.62382 0.00438 0.00000 0.02004 0.01999 1.64381 D50 -2.58873 -0.00987 0.00000 0.02001 0.01963 -2.56910 D51 -0.25028 -0.01255 0.00000 0.01294 0.01247 -0.23781 D52 -1.02350 -0.00476 0.00000 -0.00633 -0.00640 -1.02990 D53 1.98448 -0.01945 0.00000 -0.02064 -0.02054 1.96395 D54 0.45626 0.03363 0.00000 -0.04219 -0.04251 0.41375 D55 -2.81894 0.01894 0.00000 -0.05650 -0.05665 -2.87559 D56 -3.09146 0.00599 0.00000 0.00059 0.00048 -3.09098 D57 -0.08348 -0.00870 0.00000 -0.01372 -0.01366 -0.09713 D58 1.33376 0.01856 0.00000 0.03834 0.03812 1.37188 D59 -2.82970 0.01922 0.00000 0.05124 0.05088 -2.77881 D60 -0.80299 0.02087 0.00000 0.05015 0.04933 -0.75366 D61 -0.18121 -0.02184 0.00000 0.06925 0.06938 -0.11183 D62 1.93852 -0.02118 0.00000 0.08215 0.08214 2.02066 D63 -2.31796 -0.01953 0.00000 0.08106 0.08059 -2.23737 D64 -2.92395 0.00414 0.00000 0.02420 0.02441 -2.89954 D65 -0.80422 0.00481 0.00000 0.03711 0.03717 -0.76705 D66 1.22249 0.00645 0.00000 0.03601 0.03561 1.25810 D67 -0.18630 -0.01069 0.00000 -0.02050 -0.02032 -0.20663 D68 2.88772 -0.03113 0.00000 -0.05327 -0.05293 2.83478 D69 3.08824 0.00434 0.00000 -0.00689 -0.00695 3.08129 D70 -0.12092 -0.01610 0.00000 -0.03966 -0.03957 -0.16049 D71 1.24581 0.02423 0.00000 0.02977 0.02973 1.27554 D72 -0.32689 -0.01785 0.00000 0.05129 0.05131 -0.27558 D73 -3.07447 0.00501 0.00000 -0.00233 -0.00231 -3.07678 D74 -1.82872 0.04405 0.00000 0.06272 0.06277 -1.76595 D75 2.88176 0.00197 0.00000 0.08424 0.08435 2.96611 D76 0.13418 0.02483 0.00000 0.03062 0.03073 0.16492 D77 -1.79667 0.00454 0.00000 0.02882 0.02807 -1.76860 D78 1.27483 -0.01598 0.00000 -0.00500 -0.00554 1.26930 D79 -0.90489 -0.01396 0.00000 0.01046 0.01022 -0.89466 D80 1.22357 -0.01752 0.00000 0.00896 0.00885 1.23241 D81 -3.00813 -0.01824 0.00000 -0.00002 -0.00011 -3.00823 D82 0.58295 0.02474 0.00000 -0.02114 -0.02132 0.56163 D83 2.71141 0.02118 0.00000 -0.02264 -0.02270 2.68871 D84 -1.52029 0.02047 0.00000 -0.03162 -0.03165 -1.55194 D85 -2.92277 0.00267 0.00000 0.02695 0.02690 -2.89587 D86 -0.79431 -0.00089 0.00000 0.02546 0.02552 -0.76879 D87 1.25718 -0.00160 0.00000 0.01647 0.01657 1.27374 D88 -0.30324 -0.00311 0.00000 -0.03588 -0.03561 -0.33885 D89 -2.41382 -0.00490 0.00000 -0.04945 -0.04932 -2.46314 D90 1.84116 -0.01203 0.00000 -0.05217 -0.05222 1.78894 D91 -2.44689 0.00306 0.00000 -0.03478 -0.03461 -2.48150 D92 1.72571 0.00127 0.00000 -0.04835 -0.04832 1.67739 D93 -0.30249 -0.00586 0.00000 -0.05106 -0.05122 -0.35372 D94 1.79034 0.00242 0.00000 -0.03132 -0.03119 1.75915 D95 -0.32024 0.00064 0.00000 -0.04489 -0.04490 -0.36514 D96 -2.34845 -0.00650 0.00000 -0.04761 -0.04780 -2.39625 D97 0.25861 0.00211 0.00000 -0.04255 -0.04309 0.21553 D98 -1.90347 0.00475 0.00000 -0.03352 -0.03374 -1.93721 D99 2.31328 0.00153 0.00000 -0.03950 -0.03999 2.27329 D100 0.75039 -0.01247 0.00000 0.07776 0.07856 0.82895 Item Value Threshold Converged? Maximum Force 0.111191 0.000450 NO RMS Force 0.019945 0.000300 NO Maximum Displacement 0.154715 0.001800 NO RMS Displacement 0.022784 0.001200 NO Predicted change in Energy= 2.644724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.180270 -7.016861 0.946980 2 8 0 -3.310993 -6.866962 0.236924 3 8 0 0.941010 -6.668923 1.575850 4 6 0 -0.123635 -6.148534 1.290255 5 6 0 -0.624496 -4.717653 1.238618 6 6 0 -1.946645 -4.781809 0.704723 7 6 0 -2.310176 -6.248804 0.566516 8 6 0 -0.619750 -4.496449 2.925936 9 6 0 -1.375174 -5.708182 3.062762 10 6 0 -2.615452 -5.793550 2.429283 11 6 0 -3.177688 -4.577185 1.897315 12 6 0 -2.678751 -3.204800 2.287107 13 6 0 -1.208413 -3.128140 2.603542 14 1 0 0.381463 -4.465753 3.393782 15 1 0 -0.935124 -6.598947 3.532885 16 1 0 -3.108340 -6.781755 2.253998 17 1 0 -4.183212 -4.562637 1.437539 18 1 0 -2.893789 -2.476101 1.460050 19 1 0 -1.037600 -2.438262 3.473172 20 1 0 -0.655386 -2.671801 1.723040 21 1 0 -3.262197 -2.884363 3.194278 22 1 0 0.072736 -3.862047 1.289275 23 1 0 -2.568757 -3.981851 0.265267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.250917 0.000000 3 O 2.239724 4.462227 0.000000 4 C 1.410073 3.432913 1.218949 0.000000 5 C 2.383337 3.583321 2.524280 1.516888 0.000000 6 C 2.375179 2.535379 3.557895 2.352478 1.427319 7 C 1.418221 1.221633 3.430082 2.305387 2.374376 8 C 3.253141 4.482511 2.996389 2.377177 1.701762 9 C 2.495428 3.616010 2.915243 2.214056 2.207298 10 C 2.398636 2.538194 3.760724 2.762707 2.557175 11 C 3.293149 2.831563 4.630592 3.487822 2.640531 12 C 4.309662 4.244339 5.060504 4.023419 2.758263 13 C 4.226954 4.899032 4.267706 3.467600 2.174978 14 H 3.864453 5.419021 2.910658 2.740749 2.391681 15 H 2.630903 4.071847 2.711966 2.427092 2.983189 16 H 2.341159 2.029019 4.107292 3.199724 3.385409 17 H 3.909159 2.740832 5.541951 4.360840 3.567641 18 H 4.880357 4.577090 5.683207 4.603189 3.197386 19 H 5.231210 5.937592 5.041153 4.400748 3.218619 20 H 4.444920 5.182679 4.306638 3.543690 2.102648 21 H 5.144152 4.960788 5.882954 4.912300 3.760721 22 H 3.411750 4.646136 2.952047 2.294905 1.104880 23 H 3.406452 2.979192 4.610472 3.423995 2.295424 6 7 8 9 10 6 C 0.000000 7 C 1.517672 0.000000 8 C 2.603050 3.390449 0.000000 9 C 2.597132 2.719880 1.434462 0.000000 10 C 2.108324 1.941739 2.431452 1.395304 0.000000 11 C 1.726156 2.306060 2.758192 2.426206 1.441750 12 C 2.350931 3.515998 2.513153 2.927093 2.593423 13 C 2.623952 3.886116 1.524050 2.625891 3.019029 14 H 3.570857 4.291575 1.105554 2.176919 3.416841 15 H 3.510508 3.288268 2.210960 1.099146 2.165665 16 H 2.783806 1.941314 3.444881 2.193291 1.118129 17 H 2.363744 2.666478 3.862378 3.440742 2.226337 18 H 2.604590 3.920751 3.376666 3.914233 3.467326 19 H 3.739369 4.958661 2.170299 3.312818 3.851918 20 H 2.675155 4.107411 2.185765 3.395962 3.753126 21 H 3.395418 4.373893 3.106985 3.398839 3.076827 22 H 2.294681 3.449240 1.886972 2.941074 3.500954 23 H 1.104571 2.301454 3.338053 3.497262 2.822658 11 12 13 14 15 11 C 0.000000 12 C 1.511395 0.000000 13 C 2.544903 1.505955 0.000000 14 H 3.862562 3.489934 2.222924 0.000000 15 H 3.433905 4.014029 3.603451 2.510631 0.000000 16 H 2.234315 3.602811 4.132893 4.340702 2.528208 17 H 1.105751 2.197474 3.502396 4.967145 4.368880 18 H 2.164798 1.123062 2.138509 4.292471 5.013070 19 H 3.411493 2.165111 1.123105 2.476038 4.162375 20 H 3.165891 2.167086 1.135503 2.661710 4.333159 21 H 2.134220 1.125188 2.150913 3.977041 4.396368 22 H 3.383251 2.999720 1.976679 2.211046 3.679700 23 H 1.840870 2.168812 2.836704 4.327305 4.493915 16 17 18 19 20 16 H 0.000000 17 H 2.597391 0.000000 18 H 4.383497 2.452907 0.000000 19 H 4.963898 4.307162 2.738526 0.000000 20 H 4.815664 4.012770 2.262279 1.806540 0.000000 21 H 4.012164 2.598269 1.819327 2.285962 3.000864 22 H 4.424323 4.315774 3.278761 2.833622 1.461164 23 H 3.476444 2.077979 1.949470 3.875276 2.739037 21 22 23 21 H 0.000000 22 H 3.963165 0.000000 23 H 3.203817 2.835565 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.904580 0.113502 0.025848 2 8 0 -1.488506 2.321293 -0.112608 3 8 0 -1.906223 -2.121329 -0.122116 4 6 0 -1.276095 -1.098297 -0.327500 5 6 0 0.106161 -0.795945 -0.874219 6 6 0 0.189368 0.625626 -0.971442 7 6 0 -1.073190 1.197995 -0.353647 8 6 0 0.938742 -1.400059 0.481454 9 6 0 0.108325 -0.587992 1.323260 10 6 0 0.113901 0.793686 1.128817 11 6 0 1.139919 1.343251 0.277989 12 6 0 2.378342 0.571469 -0.115678 13 6 0 2.185826 -0.916180 -0.248869 14 1 0 0.883823 -2.495810 0.617704 15 1 0 -0.619949 -1.044130 2.008589 16 1 0 -0.703500 1.438287 1.536932 17 1 0 1.239227 2.434531 0.129895 18 1 0 2.769562 0.959367 -1.094325 19 1 0 3.083429 -1.457766 0.154066 20 1 0 2.116112 -1.191545 -1.348270 21 1 0 3.156654 0.767324 0.672941 22 1 0 0.705769 -1.571957 -1.383174 23 1 0 0.895555 1.252656 -1.544339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3406087 1.1182015 0.7536335 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 491.0211305647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.002244 0.000131 0.008305 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.142406028168 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0030 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 8 0.013538952 -0.011887295 -0.026435330 2 8 -0.005761525 -0.006579360 -0.028498842 3 8 0.004223711 -0.001632892 -0.000000018 4 6 0.011689654 -0.012222833 -0.055245340 5 6 0.089462826 -0.034399164 0.009063667 6 6 -0.076871671 0.007428518 -0.045865977 7 6 0.049671694 -0.018591644 -0.081307128 8 6 -0.015877478 0.019053497 -0.035453200 9 6 -0.076594838 -0.013553512 0.069916991 10 6 -0.016476912 -0.007904560 0.151262298 11 6 0.038229839 0.026391420 -0.009511602 12 6 -0.026486597 0.012962872 0.040235445 13 6 -0.018940504 0.031022757 0.066426000 14 1 0.000681578 -0.000820465 0.000315155 15 1 0.001566794 0.000620505 0.002741516 16 1 -0.009444947 0.004657636 0.037293782 17 1 -0.003236905 -0.005973906 0.004705711 18 1 -0.004952207 0.001500265 0.001548962 19 1 -0.001579856 0.000911393 0.000043337 20 1 -0.007376055 0.020684519 0.012427327 21 1 -0.000595523 0.002913154 -0.000356524 22 1 0.028671570 -0.013681870 -0.060429218 23 1 0.026458401 -0.000899034 -0.052877011 ------------------------------------------------------------------- Cartesian Forces: Max 0.151262298 RMS 0.035903438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120214311 RMS 0.020140289 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 --- 0.00904 0.00935 0.01259 0.01682 0.01765 Eigenvalues --- 0.01931 0.02105 0.02259 0.02589 0.02788 Eigenvalues --- 0.03027 0.03216 0.03488 0.03697 0.03947 Eigenvalues --- 0.04728 0.04812 0.04878 0.05118 0.05318 Eigenvalues --- 0.05780 0.06234 0.06467 0.07204 0.07792 Eigenvalues --- 0.08242 0.08827 0.08955 0.10080 0.10756 Eigenvalues --- 0.11159 0.11468 0.14668 0.15309 0.15810 Eigenvalues --- 0.16563 0.17800 0.18163 0.19215 0.22941 Eigenvalues --- 0.24993 0.25617 0.26174 0.28218 0.30070 Eigenvalues --- 0.30265 0.31203 0.31294 0.31426 0.31429 Eigenvalues --- 0.31517 0.32117 0.32610 0.32684 0.32685 Eigenvalues --- 0.33046 0.34052 0.35174 0.39541 0.42028 Eigenvalues --- 0.42768 0.96202 0.962071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D10 D9 R12 D84 1 0.31027 0.28221 0.27318 -0.18093 -0.17504 D83 D1 D96 D95 D94 1 -0.17072 -0.17015 0.16141 0.16003 0.15803 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00282 0.00282 0.19521 0.04878 2 R2 0.00475 0.00475 0.00655 0.00935 3 R3 0.00248 0.00248 -0.01486 0.01259 4 R4 0.00137 0.00137 -0.01871 0.01682 5 R5 0.00888 0.00888 0.00063 0.01765 6 R6 0.07687 0.07687 0.01645 0.01931 7 R7 0.04099 0.04099 -0.00870 0.02105 8 R8 0.01132 0.01132 0.01037 0.02259 9 R9 0.00966 0.00966 -0.00546 0.02589 10 R10 0.04698 0.04698 0.01585 0.02788 11 R11 0.00926 0.00926 -0.00211 0.03027 12 R12 0.59236 0.59236 0.01286 0.03216 13 R13 0.05080 0.05080 -0.01218 0.03488 14 R14 0.02257 0.02257 -0.00138 0.03697 15 R15 0.00418 0.00418 -0.00259 0.03947 16 R16 -0.03932 -0.03932 -0.00551 0.04728 17 R17 -0.00093 -0.00093 -0.00281 0.04812 18 R18 0.04066 0.04066 -0.02266 0.00904 19 R19 -0.00097 -0.00097 -0.00488 0.05118 20 R20 0.01438 0.01438 -0.00184 0.05318 21 R21 0.00426 0.00426 0.00208 0.05780 22 R22 -0.00669 -0.00669 0.00888 0.06234 23 R23 -0.00062 -0.00062 0.00412 0.06467 24 R24 -0.00113 -0.00113 -0.00954 0.07204 25 R25 -0.00059 -0.00059 -0.00608 0.07792 26 R26 -0.00181 -0.00181 -0.00305 0.08242 27 R27 0.33251 0.33251 0.00279 0.08827 28 A1 0.01005 0.01005 -0.01054 0.08955 29 A2 -0.00253 -0.00253 0.01910 0.10080 30 A3 0.00600 0.00600 0.02451 0.10756 31 A4 -0.00354 -0.00354 -0.00690 0.11159 32 A5 -0.01149 -0.01149 0.03014 0.11468 33 A6 0.09173 0.09173 -0.00973 0.14668 34 A7 -0.01247 -0.01247 0.02866 0.15309 35 A8 -0.02598 -0.02598 0.00948 0.15810 36 A9 -0.01767 -0.01767 0.02540 0.16563 37 A10 0.05435 0.05435 0.02419 0.17800 38 A11 -0.01070 -0.01070 -0.02125 0.18163 39 A12 -0.03479 -0.03479 -0.00552 0.19215 40 A13 -0.01503 -0.01503 0.00677 0.22941 41 A14 0.08388 0.08388 0.00006 0.24993 42 A15 0.00132 0.00132 0.01397 0.25617 43 A16 0.06961 0.06961 0.00629 0.26174 44 A17 -0.00192 -0.00192 0.00828 0.28218 45 A18 0.00497 0.00497 0.00929 0.30070 46 A19 0.06127 0.06127 0.00065 0.30265 47 A20 -0.00330 -0.00330 0.01646 0.31203 48 A21 0.06856 0.06856 0.00055 0.31294 49 A22 -0.13758 -0.13758 0.00049 0.31426 50 A23 0.08830 0.08830 0.00037 0.31429 51 A24 0.07075 0.07075 0.00026 0.31517 52 A25 -0.03572 -0.03572 0.01107 0.32117 53 A26 -0.01055 -0.01055 0.00630 0.32610 54 A27 -0.02615 -0.02615 -0.00007 0.32684 55 A28 -0.00892 -0.00892 -0.00001 0.32685 56 A29 -0.01545 -0.01545 0.00299 0.33046 57 A30 -0.00608 -0.00608 0.00058 0.34052 58 A31 0.01690 0.01690 0.01365 0.35174 59 A32 -0.01563 -0.01563 0.02248 0.39541 60 A33 0.02256 0.02256 -0.00454 0.42028 61 A34 -0.01032 -0.01032 -0.00597 0.42768 62 A35 0.09571 0.09571 0.00590 0.96202 63 A36 0.05469 0.05469 0.00414 0.96207 64 A37 -0.02371 -0.02371 0.000001000.00000 65 A38 -0.01020 -0.01020 0.000001000.00000 66 A39 -0.01393 -0.01393 0.000001000.00000 67 A40 -0.01814 -0.01814 0.000001000.00000 68 A41 -0.01171 -0.01171 0.000001000.00000 69 A42 -0.00187 -0.00187 0.000001000.00000 70 A43 0.01133 0.01133 0.000001000.00000 71 A44 -0.00312 -0.00312 0.000001000.00000 72 A45 0.00035 0.00035 0.000001000.00000 73 A46 0.00617 0.00617 0.000001000.00000 74 A47 -0.01275 -0.01275 0.000001000.00000 75 A48 0.00048 0.00048 0.000001000.00000 76 A49 0.00858 0.00858 0.000001000.00000 77 A50 0.00574 0.00574 0.000001000.00000 78 A51 -0.00067 -0.00067 0.000001000.00000 79 A52 -0.00067 -0.00067 0.000001000.00000 80 A53 0.01333 0.01333 0.000001000.00000 81 A54 0.01423 0.01423 0.000001000.00000 82 A55 -0.02871 -0.02871 0.000001000.00000 83 D1 0.01363 0.01363 0.000001000.00000 84 D2 0.01641 0.01641 0.000001000.00000 85 D3 -0.00043 -0.00043 0.000001000.00000 86 D4 -0.01314 -0.01314 0.000001000.00000 87 D5 0.11168 0.11168 0.000001000.00000 88 D6 -0.01061 -0.01061 0.000001000.00000 89 D7 -0.00812 -0.00812 0.000001000.00000 90 D8 0.11071 0.11071 0.000001000.00000 91 D9 -0.00720 -0.00720 0.000001000.00000 92 D10 -0.00471 -0.00471 0.000001000.00000 93 D11 0.11412 0.11412 0.000001000.00000 94 D12 0.00201 0.00201 0.000001000.00000 95 D13 0.08043 0.08043 0.000001000.00000 96 D14 0.13985 0.13985 0.000001000.00000 97 D15 -0.08767 -0.08767 0.000001000.00000 98 D16 -0.00926 -0.00926 0.000001000.00000 99 D17 0.05016 0.05016 0.000001000.00000 100 D18 -0.13138 -0.13138 0.000001000.00000 101 D19 -0.05296 -0.05296 0.000001000.00000 102 D20 0.00646 0.00646 0.000001000.00000 103 D21 -0.03746 -0.03746 0.000001000.00000 104 D22 -0.00934 -0.00934 0.000001000.00000 105 D23 -0.02900 -0.02900 0.000001000.00000 106 D24 -0.01360 -0.01360 0.000001000.00000 107 D25 0.01453 0.01453 0.000001000.00000 108 D26 -0.00514 -0.00514 0.000001000.00000 109 D27 -0.01443 -0.01443 0.000001000.00000 110 D28 0.01370 0.01370 0.000001000.00000 111 D29 -0.00597 -0.00597 0.000001000.00000 112 D30 -0.00783 -0.00783 0.000001000.00000 113 D31 0.14326 0.14326 0.000001000.00000 114 D32 0.00662 0.00662 0.000001000.00000 115 D33 -0.00944 -0.00944 0.000001000.00000 116 D34 0.02918 0.02918 0.000001000.00000 117 D35 0.01585 0.01585 0.000001000.00000 118 D36 -0.00020 -0.00020 0.000001000.00000 119 D37 -0.12044 -0.12044 0.000001000.00000 120 D38 -0.13649 -0.13649 0.000001000.00000 121 D39 -0.09788 -0.09788 0.000001000.00000 122 D40 0.02454 0.02454 0.000001000.00000 123 D41 0.00607 0.00607 0.000001000.00000 124 D42 0.00531 0.00531 0.000001000.00000 125 D43 0.04588 0.04588 0.000001000.00000 126 D44 0.02741 0.02741 0.000001000.00000 127 D45 0.02665 0.02665 0.000001000.00000 128 D46 0.01674 0.01674 0.000001000.00000 129 D47 -0.00173 -0.00173 0.000001000.00000 130 D48 -0.00248 -0.00248 0.000001000.00000 131 D49 -0.01183 -0.01183 0.000001000.00000 132 D50 -0.04656 -0.04656 0.000001000.00000 133 D51 -0.02979 -0.02979 0.000001000.00000 134 D52 0.01460 0.01460 0.000001000.00000 135 D53 -0.01964 -0.01964 0.000001000.00000 136 D54 0.16533 0.16533 0.000001000.00000 137 D55 0.13108 0.13108 0.000001000.00000 138 D56 0.01155 0.01155 0.000001000.00000 139 D57 -0.02270 -0.02270 0.000001000.00000 140 D58 -0.01481 -0.01481 0.000001000.00000 141 D59 -0.01569 -0.01569 0.000001000.00000 142 D60 -0.01139 -0.01139 0.000001000.00000 143 D61 -0.17579 -0.17579 0.000001000.00000 144 D62 -0.17667 -0.17667 0.000001000.00000 145 D63 -0.17238 -0.17238 0.000001000.00000 146 D64 -0.02278 -0.02278 0.000001000.00000 147 D65 -0.02366 -0.02366 0.000001000.00000 148 D66 -0.01936 -0.01936 0.000001000.00000 149 D67 0.00577 0.00577 0.000001000.00000 150 D68 -0.03299 -0.03299 0.000001000.00000 151 D69 0.04166 0.04166 0.000001000.00000 152 D70 0.00290 0.00290 0.000001000.00000 153 D71 -0.01331 -0.01331 0.000001000.00000 154 D72 -0.14222 -0.14222 0.000001000.00000 155 D73 0.01517 0.01517 0.000001000.00000 156 D74 0.02343 0.02343 0.000001000.00000 157 D75 -0.10549 -0.10549 0.000001000.00000 158 D76 0.05191 0.05191 0.000001000.00000 159 D77 -0.01359 -0.01359 0.000001000.00000 160 D78 -0.05393 -0.05393 0.000001000.00000 161 D79 -0.02812 -0.02812 0.000001000.00000 162 D80 -0.04198 -0.04198 0.000001000.00000 163 D81 -0.02933 -0.02933 0.000001000.00000 164 D82 0.12125 0.12125 0.000001000.00000 165 D83 0.10739 0.10739 0.000001000.00000 166 D84 0.12004 0.12004 0.000001000.00000 167 D85 -0.02421 -0.02421 0.000001000.00000 168 D86 -0.03807 -0.03807 0.000001000.00000 169 D87 -0.02541 -0.02541 0.000001000.00000 170 D88 0.03859 0.03859 0.000001000.00000 171 D89 0.04260 0.04260 0.000001000.00000 172 D90 0.04050 0.04050 0.000001000.00000 173 D91 0.05143 0.05143 0.000001000.00000 174 D92 0.05544 0.05544 0.000001000.00000 175 D93 0.05334 0.05334 0.000001000.00000 176 D94 0.04565 0.04565 0.000001000.00000 177 D95 0.04966 0.04966 0.000001000.00000 178 D96 0.04755 0.04755 0.000001000.00000 179 D97 0.03903 0.03903 0.000001000.00000 180 D98 0.04974 0.04974 0.000001000.00000 181 D99 0.04367 0.04367 0.000001000.00000 182 D100 -0.11185 -0.11185 0.000001000.00000 RFO step: Lambda0=2.211221449D-01 Lambda=-5.92446490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02244304 RMS(Int)= 0.00110421 Iteration 2 RMS(Cart)= 0.00095016 RMS(Int)= 0.00031172 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00031172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66465 0.00594 0.00000 0.00040 0.00030 2.66495 R2 2.68005 0.00760 0.00000 0.00233 0.00226 2.68231 R3 2.30855 0.01574 0.00000 0.00349 0.00349 2.31204 R4 2.30348 0.00439 0.00000 0.00011 0.00011 2.30359 R5 2.86650 0.02271 0.00000 0.00190 0.00189 2.86839 R6 2.69724 0.04659 0.00000 -0.01411 -0.01442 2.68282 R7 3.21586 0.09310 0.00000 0.06319 0.06344 3.27931 R8 2.08792 0.01711 0.00000 0.00096 0.00042 2.08834 R9 2.86799 0.02596 0.00000 0.00544 0.00553 2.87351 R10 3.26196 0.07875 0.00000 0.05945 0.05958 3.32155 R11 2.08734 0.00548 0.00000 -0.00359 -0.00359 2.08375 R12 3.66855 0.12021 0.00000 -0.20975 -0.20994 3.45862 R13 2.71074 0.03585 0.00000 -0.01485 -0.01499 2.69575 R14 2.88004 0.00393 0.00000 -0.00635 -0.00673 2.87331 R15 2.08919 0.00073 0.00000 -0.00198 -0.00198 2.08721 R16 2.63674 -0.03554 0.00000 0.00491 0.00512 2.64186 R17 2.07708 0.00130 0.00000 0.00118 0.00118 2.07827 R18 2.72451 0.01904 0.00000 -0.01345 -0.01328 2.71124 R19 2.11296 -0.00496 0.00000 0.00930 0.00930 2.12226 R20 2.85612 0.01735 0.00000 -0.00044 -0.00020 2.85592 R21 2.08957 0.00091 0.00000 -0.00186 -0.00186 2.08770 R22 2.84584 0.00762 0.00000 0.00266 0.00292 2.84876 R23 2.12228 0.00078 0.00000 0.00066 0.00066 2.12294 R24 2.12630 0.00085 0.00000 0.00079 0.00079 2.12709 R25 2.12236 0.00035 0.00000 -0.00001 -0.00001 2.12235 R26 2.14579 0.02150 0.00000 0.01138 0.01140 2.15720 R27 2.76120 0.05773 0.00000 -0.16192 -0.16172 2.59947 A1 1.90585 0.00148 0.00000 -0.00535 -0.00541 1.90045 A2 2.03603 -0.00367 0.00000 0.00038 0.00036 2.03639 A3 1.90199 0.00751 0.00000 -0.00002 0.00000 1.90199 A4 2.34490 -0.00403 0.00000 -0.00033 -0.00034 2.34457 A5 1.85063 -0.00773 0.00000 0.00451 0.00445 1.85508 A6 1.65885 0.03906 0.00000 -0.00790 -0.00790 1.65096 A7 2.11830 0.00790 0.00000 0.01372 0.01354 2.13184 A8 1.95984 -0.02326 0.00000 -0.00770 -0.00778 1.95206 A9 2.26076 -0.00674 0.00000 -0.00015 -0.00149 2.25927 A10 1.42237 0.00791 0.00000 -0.03095 -0.03062 1.39175 A11 1.87485 -0.01047 0.00000 -0.00360 -0.00365 1.87121 A12 1.97889 -0.01990 0.00000 -0.00091 -0.00103 1.97786 A13 2.26267 0.00147 0.00000 0.01193 0.01127 2.27394 A14 1.57747 0.02485 0.00000 -0.02084 -0.02072 1.55675 A15 2.12810 0.00585 0.00000 0.00289 0.00179 2.12989 A16 1.35651 0.01278 0.00000 -0.03052 -0.03028 1.32623 A17 2.03873 0.00086 0.00000 0.00088 0.00050 2.03923 A18 1.88411 0.00745 0.00000 0.00291 0.00278 1.88689 A19 1.51646 0.02925 0.00000 0.00037 0.00038 1.51684 A20 2.36018 -0.00803 0.00000 -0.00283 -0.00369 2.35649 A21 1.32717 0.02550 0.00000 -0.00001 0.00002 1.32719 A22 1.85948 -0.03849 0.00000 0.04505 0.04506 1.90454 A23 1.55410 0.02223 0.00000 -0.01815 -0.01804 1.53606 A24 1.47654 0.01850 0.00000 -0.02492 -0.02473 1.45181 A25 2.01055 -0.01989 0.00000 0.00100 0.00104 2.01159 A26 2.18362 0.00066 0.00000 0.01048 0.00967 2.19328 A27 2.04880 -0.00196 0.00000 0.01015 0.01014 2.05894 A28 1.99806 -0.00664 0.00000 -0.00490 -0.00531 1.99275 A29 2.06746 -0.00999 0.00000 -0.00118 -0.00146 2.06600 A30 2.11127 0.00093 0.00000 0.00465 0.00480 2.11607 A31 2.09495 0.00720 0.00000 -0.00400 -0.00386 2.09108 A32 2.05165 0.00631 0.00000 0.00664 0.00630 2.05795 A33 2.11424 0.00147 0.00000 -0.01143 -0.01173 2.10250 A34 2.11285 -0.00957 0.00000 0.00265 0.00305 2.11590 A35 1.44728 0.01930 0.00000 -0.02885 -0.02870 1.41858 A36 1.62121 0.02411 0.00000 -0.00860 -0.00844 1.61277 A37 1.94208 -0.02498 0.00000 -0.01125 -0.01141 1.93067 A38 2.14383 -0.00098 0.00000 0.00643 0.00563 2.14946 A39 2.11664 -0.00457 0.00000 0.00109 0.00056 2.11721 A40 1.97739 -0.00082 0.00000 0.00861 0.00845 1.98585 A41 2.00724 -0.01299 0.00000 -0.00303 -0.00325 2.00399 A42 1.91350 0.00009 0.00000 0.00250 0.00261 1.91611 A43 1.87061 0.00757 0.00000 -0.00221 -0.00218 1.86844 A44 1.88458 0.00442 0.00000 0.00095 0.00111 1.88569 A45 1.89902 0.00515 0.00000 0.00944 0.00941 1.90843 A46 1.88564 -0.00395 0.00000 -0.00810 -0.00813 1.87751 A47 1.95612 -0.00015 0.00000 0.00043 -0.00014 1.95598 A48 1.90599 0.00163 0.00000 0.00704 0.00742 1.91341 A49 1.91424 -0.00760 0.00000 -0.01012 -0.01070 1.90354 A50 1.92033 -0.00027 0.00000 0.00552 0.00544 1.92578 A51 1.91032 0.00249 0.00000 -0.00281 -0.00180 1.90852 A52 1.85406 0.00409 0.00000 -0.00013 -0.00039 1.85367 A53 1.27907 0.03925 0.00000 0.03681 0.03676 1.31584 A54 1.71684 0.03201 0.00000 0.02164 0.02098 1.73782 A55 1.90705 -0.00459 0.00000 0.01636 0.01510 1.92215 D1 -3.07944 -0.00180 0.00000 -0.00412 -0.00421 -3.08364 D2 0.08322 0.00574 0.00000 -0.00547 -0.00553 0.07769 D3 3.13912 -0.00968 0.00000 -0.03065 -0.03085 3.10827 D4 -0.01928 0.00442 0.00000 0.01698 0.01696 -0.00232 D5 -1.87604 0.03520 0.00000 -0.03064 -0.03073 -1.90677 D6 -0.11674 -0.01308 0.00000 -0.00980 -0.00976 -0.12650 D7 1.88923 -0.02567 0.00000 -0.01979 -0.01987 1.86936 D8 -2.94349 0.00729 0.00000 -0.06060 -0.06076 -3.00425 D9 3.05119 -0.00371 0.00000 -0.01150 -0.01143 3.03976 D10 -1.22604 -0.01630 0.00000 -0.02150 -0.02153 -1.24757 D11 0.22443 0.01666 0.00000 -0.06231 -0.06242 0.16201 D12 0.10144 0.01427 0.00000 0.01913 0.01905 0.12049 D13 1.81603 0.03034 0.00000 -0.00699 -0.00692 1.80911 D14 -2.83897 0.03174 0.00000 -0.04431 -0.04451 -2.88348 D15 -1.68778 -0.01785 0.00000 0.02898 0.02896 -1.65883 D16 0.02680 -0.00178 0.00000 0.00286 0.00299 0.02979 D17 1.65499 -0.00038 0.00000 -0.03446 -0.03460 1.62039 D18 2.89313 -0.00477 0.00000 0.07916 0.07896 2.97210 D19 -1.67547 0.01130 0.00000 0.05303 0.05300 -1.62247 D20 -0.04728 0.01270 0.00000 0.01572 0.01540 -0.03187 D21 -0.89279 -0.00658 0.00000 0.00637 0.00630 -0.88648 D22 -3.08158 -0.00278 0.00000 -0.00871 -0.00889 -3.09047 D23 1.20230 -0.00197 0.00000 0.00844 0.00848 1.21078 D24 1.02052 -0.00249 0.00000 0.00582 0.00577 1.02629 D25 -1.16827 0.00131 0.00000 -0.00925 -0.00943 -1.17770 D26 3.11560 0.00212 0.00000 0.00789 0.00794 3.12355 D27 -3.00481 -0.00993 0.00000 -0.00806 -0.00862 -3.01343 D28 1.08959 -0.00614 0.00000 -0.02313 -0.02381 1.06577 D29 -0.90973 -0.00532 0.00000 -0.00599 -0.00644 -0.91617 D30 -2.77025 -0.00461 0.00000 -0.01969 -0.01955 -2.78980 D31 0.76750 0.02015 0.00000 -0.08554 -0.08558 0.68191 D32 -0.05547 -0.01245 0.00000 -0.02291 -0.02289 -0.07836 D33 3.06482 0.00560 0.00000 0.03751 0.03755 3.10238 D34 1.55200 0.00901 0.00000 -0.00651 -0.00620 1.54580 D35 -2.05756 0.00155 0.00000 -0.01414 -0.01424 -2.07179 D36 1.06274 0.01960 0.00000 0.04629 0.04621 1.10895 D37 2.90380 -0.02868 0.00000 0.03593 0.03566 2.93947 D38 -0.25909 -0.01064 0.00000 0.09635 0.09611 -0.16298 D39 -1.77191 -0.00723 0.00000 0.05233 0.05236 -1.71955 D40 -1.10091 0.00707 0.00000 -0.00822 -0.00822 -1.10913 D41 1.04124 0.00292 0.00000 -0.00018 -0.00039 1.04086 D42 3.07275 0.00687 0.00000 0.00255 0.00233 3.07508 D43 0.80520 0.00383 0.00000 -0.02192 -0.02180 0.78341 D44 2.94736 -0.00031 0.00000 -0.01388 -0.01397 2.93339 D45 -1.30432 0.00364 0.00000 -0.01115 -0.01126 -1.31557 D46 2.94625 0.00187 0.00000 -0.00962 -0.00939 2.93686 D47 -1.19478 -0.00228 0.00000 -0.00158 -0.00155 -1.19633 D48 0.83673 0.00167 0.00000 0.00115 0.00116 0.83789 D49 1.64381 0.00332 0.00000 0.01875 0.01867 1.66248 D50 -2.56910 -0.00997 0.00000 0.01956 0.01907 -2.55003 D51 -0.23781 -0.01160 0.00000 0.01387 0.01349 -0.22432 D52 -1.02990 -0.00530 0.00000 -0.00959 -0.00970 -1.03960 D53 1.96395 -0.01908 0.00000 -0.01406 -0.01398 1.94997 D54 0.41375 0.03313 0.00000 -0.05419 -0.05454 0.35921 D55 -2.87559 0.01935 0.00000 -0.05867 -0.05881 -2.93440 D56 -3.09098 0.00532 0.00000 -0.00287 -0.00296 -3.09394 D57 -0.09713 -0.00845 0.00000 -0.00734 -0.00724 -0.10437 D58 1.37188 0.01784 0.00000 0.03438 0.03418 1.40606 D59 -2.77881 0.01853 0.00000 0.04658 0.04626 -2.73255 D60 -0.75366 0.02009 0.00000 0.04473 0.04394 -0.70972 D61 -0.11183 -0.02267 0.00000 0.07618 0.07631 -0.03553 D62 2.02066 -0.02197 0.00000 0.08838 0.08839 2.10904 D63 -2.23737 -0.02041 0.00000 0.08653 0.08607 -2.15131 D64 -2.89954 0.00363 0.00000 0.02351 0.02373 -2.87581 D65 -0.76705 0.00432 0.00000 0.03571 0.03581 -0.73124 D66 1.25810 0.00588 0.00000 0.03386 0.03349 1.29159 D67 -0.20663 -0.00947 0.00000 -0.01533 -0.01516 -0.22179 D68 2.83478 -0.03014 0.00000 -0.03909 -0.03876 2.79602 D69 3.08129 0.00470 0.00000 -0.01165 -0.01170 3.06958 D70 -0.16049 -0.01597 0.00000 -0.03542 -0.03530 -0.19579 D71 1.27554 0.02315 0.00000 0.02597 0.02601 1.30155 D72 -0.27558 -0.01836 0.00000 0.05585 0.05587 -0.21972 D73 -3.07678 0.00501 0.00000 -0.00450 -0.00444 -3.08121 D74 -1.76595 0.04314 0.00000 0.05057 0.05069 -1.71526 D75 2.96611 0.00162 0.00000 0.08044 0.08055 3.04665 D76 0.16492 0.02500 0.00000 0.02009 0.02024 0.18516 D77 -1.76860 0.00443 0.00000 0.02496 0.02431 -1.74429 D78 1.26930 -0.01603 0.00000 0.00055 0.00006 1.26936 D79 -0.89466 -0.01364 0.00000 0.01011 0.00983 -0.88483 D80 1.23241 -0.01700 0.00000 0.01113 0.01099 1.24340 D81 -3.00823 -0.01741 0.00000 0.00162 0.00151 -3.00673 D82 0.56163 0.02487 0.00000 -0.02992 -0.03012 0.53151 D83 2.68871 0.02152 0.00000 -0.02890 -0.02897 2.65974 D84 -1.55194 0.02110 0.00000 -0.03841 -0.03845 -1.59039 D85 -2.89587 0.00251 0.00000 0.02477 0.02472 -2.87115 D86 -0.76879 -0.00085 0.00000 0.02580 0.02587 -0.74292 D87 1.27374 -0.00126 0.00000 0.01629 0.01639 1.29014 D88 -0.33885 -0.00233 0.00000 -0.03329 -0.03302 -0.37187 D89 -2.46314 -0.00411 0.00000 -0.04643 -0.04629 -2.50943 D90 1.78894 -0.01035 0.00000 -0.04781 -0.04790 1.74104 D91 -2.48150 0.00309 0.00000 -0.03519 -0.03502 -2.51652 D92 1.67739 0.00131 0.00000 -0.04833 -0.04829 1.62911 D93 -0.35372 -0.00493 0.00000 -0.04971 -0.04990 -0.40361 D94 1.75915 0.00258 0.00000 -0.03119 -0.03106 1.72810 D95 -0.36514 0.00080 0.00000 -0.04433 -0.04432 -0.40946 D96 -2.39625 -0.00544 0.00000 -0.04571 -0.04593 -2.44218 D97 0.21553 0.00116 0.00000 -0.04259 -0.04300 0.17252 D98 -1.93721 0.00471 0.00000 -0.03461 -0.03471 -1.97192 D99 2.27329 0.00142 0.00000 -0.03959 -0.03999 2.23330 D100 0.82895 -0.01175 0.00000 0.08090 0.08163 0.91058 Item Value Threshold Converged? Maximum Force 0.120214 0.000450 NO RMS Force 0.020140 0.000300 NO Maximum Displacement 0.150171 0.001800 NO RMS Displacement 0.022700 0.001200 NO Predicted change in Energy= 3.806526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.180521 -7.020780 0.969642 2 8 0 -3.310909 -6.866837 0.250258 3 8 0 0.946331 -6.664705 1.576303 4 6 0 -0.121420 -6.148274 1.294904 5 6 0 -0.623632 -4.717276 1.231579 6 6 0 -1.938524 -4.779907 0.699935 7 6 0 -2.313022 -6.250123 0.597801 8 6 0 -0.632904 -4.496966 2.952848 9 6 0 -1.376090 -5.710385 3.054207 10 6 0 -2.612519 -5.788246 2.406427 11 6 0 -3.191158 -4.570784 1.915105 12 6 0 -2.681105 -3.200314 2.296756 13 6 0 -1.204547 -3.134640 2.593434 14 1 0 0.363247 -4.458380 3.428374 15 1 0 -0.936103 -6.612970 3.502814 16 1 0 -3.071972 -6.786429 2.174531 17 1 0 -4.190945 -4.559090 1.445217 18 1 0 -2.903449 -2.468964 1.473501 19 1 0 -1.005961 -2.409980 3.428168 20 1 0 -0.653033 -2.727927 1.680457 21 1 0 -3.258980 -2.874450 3.206075 22 1 0 0.056329 -3.850911 1.322766 23 1 0 -2.579754 -3.983029 0.287992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.253834 0.000000 3 O 2.240162 4.463558 0.000000 4 C 1.410233 3.432267 1.219007 0.000000 5 C 2.384296 3.578416 2.525093 1.517887 0.000000 6 C 2.380929 2.537898 3.555682 2.351230 1.419686 7 C 1.419415 1.223479 3.428225 2.302053 2.367559 8 C 3.256168 4.482409 3.014623 2.395248 1.735335 9 C 2.469979 3.597643 2.913514 2.204788 2.207812 10 C 2.373628 2.510014 3.758018 2.751486 2.546157 11 C 3.307423 2.838647 4.649528 3.506625 2.660988 12 C 4.313808 4.245962 5.067479 4.030653 2.769290 13 C 4.211812 4.884314 4.257016 3.455623 2.167221 14 H 3.872270 5.422223 2.939051 2.764478 2.422161 15 H 2.577404 4.035254 2.694009 2.398858 2.974862 16 H 2.254832 1.940716 4.064413 3.144320 3.341395 17 H 3.917748 2.743736 5.553594 4.371400 3.577204 18 H 4.892994 4.582972 5.695227 4.616157 3.211074 19 H 5.228221 5.939315 5.034236 4.394095 3.208550 20 H 4.383160 5.122533 4.250533 3.482820 2.039574 21 H 5.149144 4.967766 5.891250 4.920852 3.773553 22 H 3.420901 4.645899 2.962064 2.304398 1.105102 23 H 3.413273 2.975291 4.613502 3.427180 2.292572 6 7 8 9 10 6 C 0.000000 7 C 1.520597 0.000000 8 C 2.619220 3.382692 0.000000 9 C 2.593206 2.683858 1.426529 0.000000 10 C 2.093593 1.890545 2.425872 1.398012 0.000000 11 C 1.757687 2.307942 2.761706 2.427080 1.434725 12 C 2.365666 3.510451 2.511352 2.928695 2.591162 13 C 2.613611 3.862318 1.520488 2.622251 3.009813 14 H 3.584119 4.287762 1.104505 2.175503 3.415860 15 H 3.495869 3.235223 2.207231 1.099771 2.166242 16 H 2.735921 1.830221 3.434599 2.192651 1.123051 17 H 2.382773 2.665390 3.864773 3.440602 2.219500 18 H 2.621057 3.925891 3.384764 3.916410 3.460148 19 H 3.732222 4.946320 2.172696 3.342083 3.877842 20 H 2.612381 4.041481 2.179193 3.362299 3.705694 21 H 3.413958 4.369566 3.097250 3.407472 3.089912 22 H 2.287005 3.449003 1.884037 2.916737 3.471359 23 H 1.102673 2.303658 3.340032 3.476278 2.783460 11 12 13 14 15 11 C 0.000000 12 C 1.511290 0.000000 13 C 2.543474 1.507499 0.000000 14 H 3.864766 3.483011 2.215263 0.000000 15 H 3.431708 4.018187 3.605248 2.517164 0.000000 16 H 2.233963 3.609423 4.122901 4.335051 2.521182 17 H 1.104765 2.202500 3.502289 4.968272 4.364187 18 H 2.166896 1.123413 2.140944 4.295417 5.016109 19 H 3.425422 2.170444 1.123098 2.463874 4.204234 20 H 3.145355 2.171646 1.141539 2.661298 4.300544 21 H 2.132780 1.125607 2.159565 3.959644 4.411388 22 H 3.378647 2.977494 1.928068 2.212871 3.656023 23 H 1.834875 2.158251 2.815318 4.330036 4.466907 16 17 18 19 20 16 H 0.000000 17 H 2.597122 0.000000 18 H 4.377253 2.455010 0.000000 19 H 4.999331 4.323759 2.724823 0.000000 20 H 4.750454 3.990654 2.274701 1.811116 0.000000 21 H 4.050017 2.609060 1.814562 2.311093 3.023234 22 H 4.373676 4.307650 3.269982 2.763595 1.375583 23 H 3.414726 2.065660 1.950027 3.848637 2.688214 21 22 23 21 H 0.000000 22 H 3.935937 0.000000 23 H 3.194606 2.834986 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.900278 0.132771 0.037220 2 8 0 -1.454980 2.336734 -0.117787 3 8 0 -1.933155 -2.101128 -0.126916 4 6 0 -1.290260 -1.085131 -0.327949 5 6 0 0.093548 -0.797581 -0.881460 6 6 0 0.195812 0.614697 -0.984044 7 6 0 -1.047497 1.204069 -0.336711 8 6 0 0.929793 -1.406011 0.512059 9 6 0 0.089647 -0.579219 1.315524 10 6 0 0.114151 0.801795 1.099572 11 6 0 1.170196 1.336121 0.288585 12 6 0 2.391865 0.539549 -0.107643 13 6 0 2.161576 -0.943446 -0.249932 14 1 0 0.871409 -2.499471 0.656514 15 1 0 -0.664974 -1.014305 1.986899 16 1 0 -0.734830 1.448061 1.450022 17 1 0 1.276335 2.423982 0.127965 18 1 0 2.796701 0.923908 -1.082545 19 1 0 3.061337 -1.514056 0.105294 20 1 0 2.035750 -1.202408 -1.354566 21 1 0 3.174480 0.721408 0.680666 22 1 0 0.713706 -1.582430 -1.351212 23 1 0 0.924408 1.239235 -1.527171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3440699 1.1205422 0.7542143 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 491.4977807092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001354 0.000799 0.006359 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.180583791798 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016760336 -0.012329465 -0.029120917 2 8 -0.007667991 -0.007771210 -0.036496306 3 8 0.004508136 -0.001556542 0.000092551 4 6 0.012753954 -0.009952708 -0.054873847 5 6 0.089444150 -0.039563000 0.003330782 6 6 -0.071302054 0.004783358 -0.047730551 7 6 0.050286086 -0.016927462 -0.089244810 8 6 -0.011991212 0.018163924 -0.031408118 9 6 -0.075787613 -0.012634375 0.072839964 10 6 -0.019504157 -0.009843583 0.153726057 11 6 0.033733686 0.029791403 -0.007573506 12 6 -0.025654673 0.011939897 0.039523713 13 6 -0.022787580 0.035465733 0.066048605 14 1 0.001205387 -0.001537606 0.000270146 15 1 0.001430652 0.000766281 0.003361849 16 1 -0.013521381 0.003213838 0.050860959 17 1 -0.003792097 -0.005428368 0.004757198 18 1 -0.004506474 0.001160136 0.001411745 19 1 -0.002104349 0.000351534 0.000076190 20 1 -0.010436189 0.026298699 0.015024604 21 1 0.000404687 0.002616023 0.000069124 22 1 0.033604458 -0.016441134 -0.061368739 23 1 0.024924238 -0.000565372 -0.053576695 ------------------------------------------------------------------- Cartesian Forces: Max 0.153726057 RMS 0.036853841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133930886 RMS 0.021362549 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 --- -0.00773 0.00935 0.01122 0.01342 0.01764 Eigenvalues --- 0.01809 0.02078 0.02189 0.02554 0.02688 Eigenvalues --- 0.02766 0.03061 0.03305 0.03561 0.03713 Eigenvalues --- 0.04312 0.04690 0.04972 0.05295 0.05463 Eigenvalues --- 0.05971 0.06412 0.06513 0.07191 0.07933 Eigenvalues --- 0.08332 0.08814 0.09021 0.10066 0.11125 Eigenvalues --- 0.11308 0.12291 0.14799 0.15683 0.16096 Eigenvalues --- 0.16952 0.17902 0.18407 0.19252 0.22903 Eigenvalues --- 0.24994 0.25461 0.26182 0.28021 0.30076 Eigenvalues --- 0.30281 0.31081 0.31294 0.31426 0.31428 Eigenvalues --- 0.31462 0.32076 0.32682 0.32685 0.32690 Eigenvalues --- 0.33045 0.34052 0.35163 0.39582 0.42021 Eigenvalues --- 0.42767 0.96206 0.962311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 R27 D31 D100 D36 1 0.30765 -0.25333 -0.23881 0.23219 0.21124 D33 R10 R7 D11 D62 1 0.19947 0.18428 0.17633 -0.17040 0.15569 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00367 0.00532 0.01570 -0.00773 2 R2 0.00726 0.01842 0.00224 0.00935 3 R3 0.00423 0.01443 0.01005 0.01122 4 R4 0.00170 0.00071 0.02673 0.01342 5 R5 0.01194 -0.00834 -0.00002 0.01764 6 R6 0.08614 -0.01534 -0.01101 0.01809 7 R7 0.07795 0.17633 0.00462 0.02078 8 R8 0.01341 0.00645 0.02787 0.02189 9 R9 0.01317 0.00350 0.02282 0.02554 10 R10 0.08648 0.18428 0.06282 0.02688 11 R11 0.00965 -0.00789 0.01262 0.02766 12 R12 0.59902 -0.04300 -0.00115 0.03061 13 R13 0.05594 -0.02714 0.02894 0.03305 14 R14 0.02462 0.00757 0.04898 0.03561 15 R15 0.00400 -0.00131 0.01190 0.03713 16 R16 -0.04490 0.01971 -0.05757 0.04312 17 R17 -0.00054 0.00227 0.00399 0.04690 18 R18 0.04349 -0.01658 0.01781 0.04972 19 R19 0.00429 0.05530 -0.00367 0.05295 20 R20 0.01655 0.00051 -0.04471 0.05463 21 R21 0.00414 -0.00103 0.04874 0.05971 22 R22 -0.00869 -0.00478 0.01366 0.06412 23 R23 -0.00038 0.00036 0.02595 0.06513 24 R24 -0.00088 0.00023 -0.01232 0.07191 25 R25 -0.00056 -0.00226 -0.01996 0.07933 26 R26 0.00253 0.02007 -0.00030 0.08332 27 R27 0.31840 -0.25333 0.00563 0.08814 28 A1 0.01018 -0.00148 -0.02391 0.09021 29 A2 -0.00259 0.00452 0.02545 0.10066 30 A3 0.00637 -0.00340 0.01605 0.11125 31 A4 -0.00388 0.00048 0.03187 0.11308 32 A5 -0.01198 0.01289 0.11270 0.12291 33 A6 0.10372 0.02517 -0.03548 0.14799 34 A7 -0.00653 0.02007 0.03381 0.15683 35 A8 -0.03306 -0.03316 0.06963 0.16096 36 A9 -0.01471 -0.00139 0.05421 0.16952 37 A10 0.04563 -0.08542 0.06857 0.17902 38 A11 -0.01392 -0.00198 0.14470 0.18407 39 A12 -0.04170 -0.01135 0.03023 0.19252 40 A13 -0.00835 0.02112 0.02950 0.22903 41 A14 0.08778 0.00135 -0.00146 0.24994 42 A15 0.00690 -0.00504 0.03639 0.25461 43 A16 0.06419 -0.08212 -0.00337 0.26182 44 A17 -0.00302 0.00585 0.02315 0.28021 45 A18 0.00684 -0.00540 0.01434 0.30076 46 A19 0.06913 0.03821 0.00311 0.30281 47 A20 -0.00372 -0.00792 0.05502 0.31081 48 A21 0.07690 0.12936 -0.00074 0.31294 49 A22 -0.14439 0.02026 -0.00123 0.31426 50 A23 0.09718 0.00006 0.00008 0.31428 51 A24 0.07032 -0.04128 -0.00315 0.31462 52 A25 -0.04194 -0.00049 0.02883 0.32076 53 A26 -0.00041 0.02300 0.01406 0.32682 54 A27 -0.02778 0.00176 -0.00176 0.32685 55 A28 -0.01146 -0.01040 0.01630 0.32690 56 A29 -0.01786 0.00017 0.00551 0.33045 57 A30 -0.00582 0.00718 0.00131 0.34052 58 A31 0.01704 -0.00716 0.02888 0.35163 59 A32 -0.01718 -0.00629 0.05410 0.39582 60 A33 0.02186 -0.02663 -0.00672 0.42021 61 A34 -0.01105 0.02455 -0.00395 0.42767 62 A35 0.10008 -0.01112 0.00061 0.96206 63 A36 0.05904 -0.01719 0.02240 0.96231 64 A37 -0.03181 -0.02373 0.000001000.00000 65 A38 -0.00270 0.00961 0.000001000.00000 66 A39 -0.01296 0.00943 0.000001000.00000 67 A40 -0.01928 -0.00460 0.000001000.00000 68 A41 -0.01383 0.00236 0.000001000.00000 69 A42 -0.00159 0.01314 0.000001000.00000 70 A43 0.01319 -0.01183 0.000001000.00000 71 A44 -0.00443 -0.00108 0.000001000.00000 72 A45 0.00261 0.00437 0.000001000.00000 73 A46 0.00536 -0.00768 0.000001000.00000 74 A47 -0.01514 -0.02043 0.000001000.00000 75 A48 0.00304 0.02113 0.000001000.00000 76 A49 0.00735 -0.00079 0.000001000.00000 77 A50 0.00880 0.02402 0.000001000.00000 78 A51 -0.00192 -0.01334 0.000001000.00000 79 A52 -0.00136 -0.01039 0.000001000.00000 80 A53 0.03787 0.06632 0.000001000.00000 81 A54 0.02856 0.01660 0.000001000.00000 82 A55 -0.02299 0.02230 0.000001000.00000 83 D1 0.01822 0.00833 0.000001000.00000 84 D2 0.02252 -0.06032 0.000001000.00000 85 D3 -0.00993 -0.13083 0.000001000.00000 86 D4 -0.01284 0.06997 0.000001000.00000 87 D5 0.11627 0.03642 0.000001000.00000 88 D6 -0.02065 0.02453 0.000001000.00000 89 D7 -0.02145 0.00105 0.000001000.00000 90 D8 0.09726 -0.08458 0.000001000.00000 91 D9 -0.01534 -0.06129 0.000001000.00000 92 D10 -0.01614 -0.08477 0.000001000.00000 93 D11 0.10257 -0.17040 0.000001000.00000 94 D12 0.01139 0.01800 0.000001000.00000 95 D13 0.09046 0.01450 0.000001000.00000 96 D14 0.13993 -0.09952 0.000001000.00000 97 D15 -0.08889 -0.00414 0.000001000.00000 98 D16 -0.00982 -0.00764 0.000001000.00000 99 D17 0.03965 -0.12167 0.000001000.00000 100 D18 -0.11647 0.14263 0.000001000.00000 101 D19 -0.03739 0.13913 0.000001000.00000 102 D20 0.01208 0.02510 0.000001000.00000 103 D21 -0.04034 -0.00622 0.000001000.00000 104 D22 -0.01383 -0.03497 0.000001000.00000 105 D23 -0.03049 -0.00431 0.000001000.00000 106 D24 -0.01396 0.01185 0.000001000.00000 107 D25 0.01255 -0.01690 0.000001000.00000 108 D26 -0.00411 0.01376 0.000001000.00000 109 D27 -0.01596 -0.02404 0.000001000.00000 110 D28 0.01055 -0.05279 0.000001000.00000 111 D29 -0.00612 -0.02213 0.000001000.00000 112 D30 -0.01522 -0.09873 0.000001000.00000 113 D31 0.13139 -0.23881 0.000001000.00000 114 D32 0.00041 -0.05363 0.000001000.00000 115 D33 -0.00335 0.19947 0.000001000.00000 116 D34 0.02992 -0.00605 0.000001000.00000 117 D35 0.01683 -0.04187 0.000001000.00000 118 D36 0.01308 0.21124 0.000001000.00000 119 D37 -0.11647 0.05455 0.000001000.00000 120 D38 -0.12022 0.30765 0.000001000.00000 121 D39 -0.08696 0.10213 0.000001000.00000 122 D40 0.02396 -0.00380 0.000001000.00000 123 D41 0.00700 0.00916 0.000001000.00000 124 D42 0.00451 -0.00904 0.000001000.00000 125 D43 0.04280 -0.00683 0.000001000.00000 126 D44 0.02585 0.00614 0.000001000.00000 127 D45 0.02335 -0.01207 0.000001000.00000 128 D46 0.01134 0.00236 0.000001000.00000 129 D47 -0.00561 0.01533 0.000001000.00000 130 D48 -0.00811 -0.00287 0.000001000.00000 131 D49 -0.00452 0.05583 0.000001000.00000 132 D50 -0.04447 0.02450 0.000001000.00000 133 D51 -0.02761 0.04714 0.000001000.00000 134 D52 0.01557 -0.02789 0.000001000.00000 135 D53 -0.03291 -0.02712 0.000001000.00000 136 D54 0.17428 -0.08276 0.000001000.00000 137 D55 0.12580 -0.08199 0.000001000.00000 138 D56 0.01425 -0.02777 0.000001000.00000 139 D57 -0.03423 -0.02701 0.000001000.00000 140 D58 -0.00021 0.08858 0.000001000.00000 141 D59 0.00282 0.12033 0.000001000.00000 142 D60 0.00703 0.11921 0.000001000.00000 143 D61 -0.17368 0.12394 0.000001000.00000 144 D62 -0.17065 0.15569 0.000001000.00000 145 D63 -0.16644 0.15457 0.000001000.00000 146 D64 -0.01627 0.06914 0.000001000.00000 147 D65 -0.01324 0.10089 0.000001000.00000 148 D66 -0.00903 0.09977 0.000001000.00000 149 D67 -0.00326 -0.01312 0.000001000.00000 150 D68 -0.06153 -0.08670 0.000001000.00000 151 D69 0.04650 -0.01515 0.000001000.00000 152 D70 -0.01176 -0.08874 0.000001000.00000 153 D71 -0.00308 0.02905 0.000001000.00000 154 D72 -0.14118 0.05898 0.000001000.00000 155 D73 0.01814 -0.00487 0.000001000.00000 156 D74 0.05321 0.10707 0.000001000.00000 157 D75 -0.08489 0.13700 0.000001000.00000 158 D76 0.07442 0.07315 0.000001000.00000 159 D77 -0.00403 0.04541 0.000001000.00000 160 D78 -0.06459 -0.03302 0.000001000.00000 161 D79 -0.02688 0.01781 0.000001000.00000 162 D80 -0.04377 0.02818 0.000001000.00000 163 D81 -0.03094 0.01938 0.000001000.00000 164 D82 0.13162 -0.00731 0.000001000.00000 165 D83 0.11473 0.00306 0.000001000.00000 166 D84 0.12756 -0.00575 0.000001000.00000 167 D85 -0.01618 0.05407 0.000001000.00000 168 D86 -0.03307 0.06443 0.000001000.00000 169 D87 -0.02024 0.05563 0.000001000.00000 170 D88 0.02898 -0.07318 0.000001000.00000 171 D89 0.02933 -0.10328 0.000001000.00000 172 D90 0.02704 -0.09669 0.000001000.00000 173 D91 0.04393 -0.09104 0.000001000.00000 174 D92 0.04428 -0.12114 0.000001000.00000 175 D93 0.04198 -0.11454 0.000001000.00000 176 D94 0.03861 -0.08365 0.000001000.00000 177 D95 0.03895 -0.11375 0.000001000.00000 178 D96 0.03666 -0.10716 0.000001000.00000 179 D97 0.02700 -0.13136 0.000001000.00000 180 D98 0.04225 -0.09705 0.000001000.00000 181 D99 0.03361 -0.11260 0.000001000.00000 182 D100 -0.09434 0.23219 0.000001000.00000 RFO step: Lambda0=1.230186747D-02 Lambda=-2.27388484D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.03424889 RMS(Int)= 0.00103844 Iteration 2 RMS(Cart)= 0.00080710 RMS(Int)= 0.00056083 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00056083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66495 0.00697 0.00000 0.00096 0.00101 2.66597 R2 2.68231 0.01075 0.00000 -0.00068 -0.00083 2.68147 R3 2.31204 0.02054 0.00000 0.00089 0.00089 2.31293 R4 2.30359 0.00463 0.00000 0.00131 0.00131 2.30490 R5 2.86839 0.02048 0.00000 0.01762 0.01782 2.88622 R6 2.68282 0.04881 0.00000 0.04736 0.04688 2.72970 R7 3.27931 0.10019 0.00000 0.03225 0.03262 3.31193 R8 2.08834 0.01843 0.00000 0.00789 0.00806 2.09640 R9 2.87351 0.02647 0.00000 0.01475 0.01539 2.88890 R10 3.32155 0.08537 0.00000 0.02210 0.02227 3.34382 R11 2.08375 0.00511 0.00000 0.00692 0.00692 2.09066 R12 3.45862 0.13393 0.00000 0.18730 0.18765 3.64627 R13 2.69575 0.03468 0.00000 0.03438 0.03397 2.72972 R14 2.87331 0.00706 0.00000 0.00441 0.00309 2.87640 R15 2.08721 0.00115 0.00000 0.00127 0.00127 2.08849 R16 2.64186 -0.03238 0.00000 -0.03321 -0.03307 2.60879 R17 2.07827 0.00131 0.00000 0.00006 0.00006 2.07833 R18 2.71124 0.01983 0.00000 0.02121 0.02089 2.73213 R19 2.12226 0.00071 0.00000 -0.01690 -0.01756 2.10470 R20 2.85592 0.01696 0.00000 0.01233 0.01270 2.86862 R21 2.08770 0.00135 0.00000 0.00132 0.00132 2.08903 R22 2.84876 0.00636 0.00000 0.00237 0.00265 2.85141 R23 2.12294 0.00061 0.00000 0.00036 0.00036 2.12330 R24 2.12709 0.00061 0.00000 0.00039 0.00039 2.12748 R25 2.12235 -0.00009 0.00000 0.00087 0.00087 2.12322 R26 2.15720 0.02290 0.00000 0.00609 0.00535 2.16255 R27 2.59947 0.06254 0.00000 0.16010 0.16091 2.76038 A1 1.90045 0.00238 0.00000 0.00151 0.00113 1.90158 A2 2.03639 -0.00340 0.00000 -0.00395 -0.00420 2.03219 A3 1.90199 0.00747 0.00000 0.00645 0.00641 1.90841 A4 2.34457 -0.00423 0.00000 -0.00322 -0.00347 2.34110 A5 1.85508 -0.00749 0.00000 -0.01008 -0.01004 1.84504 A6 1.65096 0.04114 0.00000 0.04253 0.04212 1.69308 A7 2.13184 0.00871 0.00000 0.00053 -0.00089 2.13095 A8 1.95206 -0.02381 0.00000 -0.01323 -0.01321 1.93885 A9 2.25927 -0.00678 0.00000 -0.01025 -0.01161 2.24766 A10 1.39175 0.00650 0.00000 0.03837 0.03909 1.43084 A11 1.87121 -0.00976 0.00000 -0.01076 -0.01086 1.86035 A12 1.97786 -0.02042 0.00000 -0.01874 -0.01881 1.95905 A13 2.27394 0.00129 0.00000 -0.00602 -0.00641 2.26753 A14 1.55675 0.02646 0.00000 0.03140 0.03174 1.58849 A15 2.12989 0.00624 0.00000 0.00835 0.00662 2.13651 A16 1.32623 0.01227 0.00000 0.04674 0.04661 1.37284 A17 2.03923 0.00253 0.00000 -0.00378 -0.00388 2.03534 A18 1.88689 0.00536 0.00000 0.00969 0.00974 1.89663 A19 1.51684 0.03129 0.00000 0.02641 0.02615 1.54300 A20 2.35649 -0.00848 0.00000 -0.00426 -0.00538 2.35111 A21 1.32719 0.03043 0.00000 -0.00902 -0.00962 1.31757 A22 1.90454 -0.04316 0.00000 -0.05559 -0.05471 1.84983 A23 1.53606 0.02297 0.00000 0.03641 0.03663 1.57269 A24 1.45181 0.01845 0.00000 0.03710 0.03724 1.48904 A25 2.01159 -0.02020 0.00000 -0.02268 -0.02255 1.98904 A26 2.19328 0.00254 0.00000 -0.00399 -0.00572 2.18756 A27 2.05894 -0.00277 0.00000 -0.00639 -0.00620 2.05275 A28 1.99275 -0.00667 0.00000 -0.00615 -0.00649 1.98627 A29 2.06600 -0.00997 0.00000 -0.01169 -0.01242 2.05358 A30 2.11607 0.00074 0.00000 -0.00151 -0.00128 2.11479 A31 2.09108 0.00736 0.00000 0.00986 0.01007 2.10116 A32 2.05795 0.00524 0.00000 0.00116 0.00146 2.05941 A33 2.10250 0.00145 0.00000 0.01311 0.01284 2.11535 A34 2.11590 -0.00892 0.00000 -0.01531 -0.01541 2.10049 A35 1.41858 0.02007 0.00000 0.03537 0.03538 1.45396 A36 1.61277 0.02381 0.00000 0.03403 0.03434 1.64711 A37 1.93067 -0.02522 0.00000 -0.01880 -0.01901 1.91166 A38 2.14946 -0.00004 0.00000 -0.00181 -0.00333 2.14613 A39 2.11721 -0.00409 0.00000 -0.01171 -0.01186 2.10535 A40 1.98585 -0.00123 0.00000 -0.00058 -0.00054 1.98531 A41 2.00399 -0.01116 0.00000 -0.01360 -0.01418 1.98981 A42 1.91611 0.00008 0.00000 -0.00384 -0.00397 1.91214 A43 1.86844 0.00688 0.00000 0.01092 0.01137 1.87981 A44 1.88569 0.00355 0.00000 0.00104 0.00139 1.88707 A45 1.90843 0.00427 0.00000 0.00766 0.00759 1.91602 A46 1.87751 -0.00331 0.00000 -0.00150 -0.00159 1.87592 A47 1.95598 -0.00165 0.00000 0.00238 0.00245 1.95843 A48 1.91341 0.00188 0.00000 -0.00288 -0.00282 1.91059 A49 1.90354 -0.00610 0.00000 -0.00516 -0.00629 1.89725 A50 1.92578 0.00019 0.00000 -0.00331 -0.00327 1.92251 A51 1.90852 0.00254 0.00000 0.00405 0.00487 1.91339 A52 1.85367 0.00332 0.00000 0.00504 0.00517 1.85884 A53 1.31584 0.04118 0.00000 0.02099 0.02052 1.33636 A54 1.73782 0.03291 0.00000 0.02874 0.02744 1.76526 A55 1.92215 -0.00360 0.00000 -0.01192 -0.01392 1.90823 D1 -3.08364 -0.00174 0.00000 -0.00114 -0.00110 -3.08475 D2 0.07769 0.00545 0.00000 0.02959 0.02941 0.10710 D3 3.10827 -0.01157 0.00000 0.02549 0.02563 3.13390 D4 -0.00232 0.00479 0.00000 -0.01892 -0.01877 -0.02109 D5 -1.90677 0.03972 0.00000 0.03045 0.02959 -1.87718 D6 -0.12650 -0.01284 0.00000 -0.02748 -0.02717 -0.15367 D7 1.86936 -0.02516 0.00000 -0.02861 -0.02851 1.84085 D8 -3.00425 0.00799 0.00000 0.04323 0.04376 -2.96049 D9 3.03976 -0.00392 0.00000 0.01088 0.01088 3.05064 D10 -1.24757 -0.01624 0.00000 0.00975 0.00954 -1.23803 D11 0.16201 0.01692 0.00000 0.08159 0.08181 0.24382 D12 0.12049 0.01411 0.00000 0.01414 0.01382 0.13432 D13 1.80911 0.03247 0.00000 0.03831 0.03828 1.84739 D14 -2.88348 0.03256 0.00000 0.08432 0.08371 -2.79977 D15 -1.65883 -0.02027 0.00000 -0.02467 -0.02445 -1.68328 D16 0.02979 -0.00191 0.00000 -0.00049 0.00001 0.02980 D17 1.62039 -0.00181 0.00000 0.04552 0.04544 1.66583 D18 2.97210 -0.00561 0.00000 -0.06135 -0.06131 2.91079 D19 -1.62247 0.01275 0.00000 -0.03718 -0.03685 -1.65932 D20 -0.03187 0.01285 0.00000 0.00883 0.00858 -0.02329 D21 -0.88648 -0.00730 0.00000 -0.01260 -0.01199 -0.89848 D22 -3.09047 -0.00348 0.00000 0.00264 0.00224 -3.08823 D23 1.21078 -0.00309 0.00000 -0.00600 -0.00551 1.20526 D24 1.02629 -0.00230 0.00000 -0.00740 -0.00722 1.01906 D25 -1.17770 0.00153 0.00000 0.00784 0.00701 -1.17069 D26 3.12355 0.00191 0.00000 -0.00081 -0.00074 3.12280 D27 -3.01343 -0.00933 0.00000 -0.00551 -0.00655 -3.01998 D28 1.06577 -0.00550 0.00000 0.00973 0.00769 1.07346 D29 -0.91617 -0.00512 0.00000 0.00108 -0.00007 -0.91624 D30 -2.78980 -0.00382 0.00000 0.02096 0.01930 -2.77050 D31 0.68191 0.02145 0.00000 0.10877 0.10694 0.78886 D32 -0.07836 -0.01247 0.00000 0.00172 0.00173 -0.07663 D33 3.10238 0.00781 0.00000 -0.05444 -0.05426 3.04811 D34 1.54580 0.00940 0.00000 0.01543 0.01469 1.56050 D35 -2.07179 0.00145 0.00000 0.01235 0.01247 -2.05932 D36 1.10895 0.02173 0.00000 -0.04381 -0.04353 1.06542 D37 2.93947 -0.02939 0.00000 -0.06260 -0.06278 2.87668 D38 -0.16298 -0.00911 0.00000 -0.11876 -0.11878 -0.28176 D39 -1.71955 -0.00753 0.00000 -0.04889 -0.04982 -1.76938 D40 -1.10913 0.00737 0.00000 0.00975 0.00905 -1.10008 D41 1.04086 0.00261 0.00000 0.00084 0.00086 1.04172 D42 3.07508 0.00586 0.00000 0.01082 0.01059 3.08567 D43 0.78341 0.00593 0.00000 0.00966 0.00858 0.79199 D44 2.93339 0.00117 0.00000 0.00075 0.00039 2.93378 D45 -1.31557 0.00442 0.00000 0.01072 0.01012 -1.30545 D46 2.93686 0.00209 0.00000 0.00025 0.00020 2.93707 D47 -1.19633 -0.00268 0.00000 -0.00866 -0.00799 -1.20432 D48 0.83789 0.00057 0.00000 0.00131 0.00174 0.83963 D49 1.66248 0.00340 0.00000 -0.01059 -0.01152 1.65096 D50 -2.55003 -0.00974 0.00000 -0.02103 -0.02194 -2.57197 D51 -0.22432 -0.01070 0.00000 -0.02688 -0.02668 -0.25100 D52 -1.03960 -0.00565 0.00000 0.01000 0.01013 -1.02947 D53 1.94997 -0.01915 0.00000 -0.01431 -0.01407 1.93590 D54 0.35921 0.03371 0.00000 0.08344 0.08319 0.44240 D55 -2.93440 0.02021 0.00000 0.05912 0.05899 -2.87541 D56 -3.09394 0.00504 0.00000 0.01661 0.01640 -3.07754 D57 -0.10437 -0.00846 0.00000 -0.00770 -0.00780 -0.11217 D58 1.40606 0.01816 0.00000 -0.01046 -0.01077 1.39529 D59 -2.73255 0.01860 0.00000 -0.01511 -0.01528 -2.74783 D60 -0.70972 0.02020 0.00000 -0.01358 -0.01418 -0.72389 D61 -0.03553 -0.02363 0.00000 -0.08422 -0.08418 -0.11971 D62 2.10904 -0.02318 0.00000 -0.08887 -0.08869 2.02035 D63 -2.15131 -0.02159 0.00000 -0.08735 -0.08759 -2.23890 D64 -2.87581 0.00357 0.00000 -0.01955 -0.01964 -2.89545 D65 -0.73124 0.00401 0.00000 -0.02419 -0.02415 -0.75539 D66 1.29159 0.00560 0.00000 -0.02267 -0.02305 1.26855 D67 -0.22179 -0.00934 0.00000 -0.00768 -0.00757 -0.22936 D68 2.79602 -0.03002 0.00000 -0.01821 -0.01840 2.77762 D69 3.06958 0.00453 0.00000 0.01726 0.01744 3.08702 D70 -0.19579 -0.01615 0.00000 0.00673 0.00660 -0.18919 D71 1.30155 0.02357 0.00000 0.00968 0.00982 1.31136 D72 -0.21972 -0.01851 0.00000 -0.05519 -0.05509 -0.27481 D73 -3.08121 0.00568 0.00000 0.00800 0.00768 -3.07353 D74 -1.71526 0.04363 0.00000 0.01817 0.01846 -1.69681 D75 3.04665 0.00155 0.00000 -0.04671 -0.04645 3.00020 D76 0.18516 0.02574 0.00000 0.01648 0.01633 0.20148 D77 -1.74429 0.00382 0.00000 -0.00664 -0.00669 -1.75098 D78 1.26936 -0.01651 0.00000 -0.01625 -0.01650 1.25286 D79 -0.88483 -0.01409 0.00000 -0.01782 -0.01811 -0.90294 D80 1.24340 -0.01732 0.00000 -0.02910 -0.02921 1.21419 D81 -3.00673 -0.01738 0.00000 -0.02682 -0.02687 -3.03359 D82 0.53151 0.02551 0.00000 0.04686 0.04647 0.57798 D83 2.65974 0.02227 0.00000 0.03558 0.03537 2.69511 D84 -1.59039 0.02221 0.00000 0.03786 0.03772 -1.55267 D85 -2.87115 0.00252 0.00000 -0.01366 -0.01404 -2.88519 D86 -0.74292 -0.00072 0.00000 -0.02494 -0.02514 -0.76806 D87 1.29014 -0.00078 0.00000 -0.02266 -0.02279 1.26735 D88 -0.37187 -0.00199 0.00000 0.02213 0.02221 -0.34966 D89 -2.50943 -0.00338 0.00000 0.02654 0.02647 -2.48296 D90 1.74104 -0.00902 0.00000 0.01995 0.01921 1.76025 D91 -2.51652 0.00288 0.00000 0.03567 0.03588 -2.48064 D92 1.62911 0.00148 0.00000 0.04008 0.04014 1.66925 D93 -0.40361 -0.00415 0.00000 0.03349 0.03289 -0.37073 D94 1.72810 0.00252 0.00000 0.03272 0.03284 1.76094 D95 -0.40946 0.00112 0.00000 0.03713 0.03710 -0.37236 D96 -2.44218 -0.00451 0.00000 0.03054 0.02985 -2.41233 D97 0.17252 0.00083 0.00000 0.04009 0.04053 0.21305 D98 -1.97192 0.00516 0.00000 0.03786 0.03845 -1.93348 D99 2.23330 0.00173 0.00000 0.03680 0.03679 2.27009 D100 0.91058 -0.01130 0.00000 -0.08950 -0.08998 0.82060 Item Value Threshold Converged? Maximum Force 0.133931 0.000450 NO RMS Force 0.021363 0.000300 NO Maximum Displacement 0.140046 0.001800 NO RMS Displacement 0.034315 0.001200 NO Predicted change in Energy=-8.495383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.159900 -7.043051 0.920576 2 8 0 -3.302729 -6.898135 0.246027 3 8 0 0.970611 -6.690052 1.509116 4 6 0 -0.097662 -6.169375 1.234601 5 6 0 -0.604690 -4.728810 1.214570 6 6 0 -1.942057 -4.792298 0.672370 7 6 0 -2.295927 -6.274954 0.555942 8 6 0 -0.638711 -4.489992 2.950485 9 6 0 -1.405796 -5.704169 3.105256 10 6 0 -2.622274 -5.780723 2.457083 11 6 0 -3.180381 -4.562063 1.915180 12 6 0 -2.690497 -3.181236 2.312273 13 6 0 -1.215680 -3.119543 2.625146 14 1 0 0.361935 -4.453119 3.418210 15 1 0 -0.969589 -6.596818 3.576924 16 1 0 -3.099878 -6.763326 2.240643 17 1 0 -4.180654 -4.561296 1.444534 18 1 0 -2.902437 -2.453915 1.482473 19 1 0 -1.031526 -2.421681 3.486227 20 1 0 -0.650416 -2.686648 1.729231 21 1 0 -3.284549 -2.852321 3.210254 22 1 0 0.084209 -3.860720 1.264888 23 1 0 -2.562043 -3.997122 0.217087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.251163 0.000000 3 O 2.238317 4.460956 0.000000 4 C 1.410770 3.432321 1.219700 0.000000 5 C 2.397999 3.594921 2.532745 1.527320 0.000000 6 C 2.395676 2.543176 3.575646 2.369438 1.444493 7 C 1.418975 1.223950 3.427989 2.303062 2.384246 8 C 3.303071 4.495580 3.083460 2.461162 1.752596 9 C 2.574082 3.633057 3.027695 2.329588 2.273278 10 C 2.468372 2.569123 3.825486 2.831815 2.592490 11 C 3.350654 2.873721 4.682302 3.542569 2.674480 12 C 4.381001 4.296456 5.134253 4.100383 2.819668 13 C 4.278152 4.928867 4.332888 3.533419 2.225483 14 H 3.906649 5.428685 3.003164 2.815122 2.422065 15 H 2.700282 4.077892 2.837058 2.535634 3.033697 16 H 2.363120 2.009431 4.136348 3.221521 3.379059 17 H 3.944439 2.769113 5.574164 4.393270 3.587264 18 H 4.940884 4.630348 5.739866 4.661850 3.244466 19 H 5.287353 5.974604 5.112387 4.470696 3.265801 20 H 4.460016 5.193388 4.324745 3.560840 2.106512 21 H 5.226756 5.015534 5.977326 5.006226 3.832181 22 H 3.434180 4.662115 2.974975 2.316006 1.109367 23 H 3.426162 2.994216 4.626105 3.439069 2.315506 6 7 8 9 10 6 C 0.000000 7 C 1.528740 0.000000 8 C 2.641951 3.415594 0.000000 9 C 2.652927 2.759915 1.444507 0.000000 10 C 2.150553 1.991256 2.417428 1.380510 0.000000 11 C 1.769472 2.358767 2.745385 2.422776 1.445778 12 C 2.417636 3.579312 2.515945 2.940148 2.604412 13 C 2.671903 3.924939 1.522126 2.635705 3.014736 14 H 3.600425 4.309975 1.105179 2.188137 3.404674 15 H 3.555055 3.314980 2.222751 1.099804 2.156715 16 H 2.772179 1.929523 3.424802 2.176990 1.113759 17 H 2.379268 2.697854 3.849459 3.429868 2.222792 18 H 2.654549 3.978272 3.380106 3.929060 3.477932 19 H 3.790340 5.003297 2.172379 3.325649 3.856524 20 H 2.686829 4.118282 2.177991 3.401393 3.740493 21 H 3.465062 4.442652 3.122483 3.416691 3.095386 22 H 2.307525 3.463550 1.939029 3.000896 3.526017 23 H 1.106332 2.318223 3.378401 3.548583 2.863991 11 12 13 14 15 11 C 0.000000 12 C 1.518010 0.000000 13 C 2.538694 1.508900 0.000000 14 H 3.849542 3.486850 2.212746 0.000000 15 H 3.433544 4.028283 3.613569 2.528556 0.000000 16 H 2.226649 3.606119 4.120097 4.325260 2.520218 17 H 1.105465 2.208643 3.501938 4.954010 4.359056 18 H 2.169972 1.123602 2.143341 4.289524 5.028545 19 H 3.415699 2.169625 1.123559 2.464366 4.176581 20 H 3.154755 2.178642 1.144370 2.645358 4.336504 21 H 2.147390 1.125812 2.166559 3.987813 4.417549 22 H 3.401810 3.042648 2.022215 2.250525 3.733930 23 H 1.893415 2.252105 2.895097 4.359446 4.536831 16 17 18 19 20 16 H 0.000000 17 H 2.578915 0.000000 18 H 4.380049 2.465022 0.000000 19 H 4.967840 4.320123 2.741601 0.000000 20 H 4.783378 4.007235 2.277422 1.817274 0.000000 21 H 4.033635 2.615600 1.813826 2.310352 3.026472 22 H 4.417650 4.325753 3.308549 2.872288 1.460730 23 H 3.469284 2.108275 2.024490 3.938499 2.767353 21 22 23 21 H 0.000000 22 H 4.018687 0.000000 23 H 3.285063 2.849411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.933125 0.136527 0.045945 2 8 0 -1.475051 2.336268 -0.092044 3 8 0 -1.983623 -2.095552 -0.113231 4 6 0 -1.337144 -1.084827 -0.332704 5 6 0 0.061403 -0.815711 -0.884380 6 6 0 0.164900 0.620041 -1.004660 7 6 0 -1.085479 1.204397 -0.347296 8 6 0 0.955394 -1.398099 0.506015 9 6 0 0.160703 -0.558494 1.372115 10 6 0 0.178081 0.801935 1.138147 11 6 0 1.192906 1.325094 0.251181 12 6 0 2.425245 0.535229 -0.151070 13 6 0 2.193008 -0.951748 -0.259458 14 1 0 0.892725 -2.491515 0.654121 15 1 0 -0.561176 -0.992160 2.079499 16 1 0 -0.637461 1.462082 1.511719 17 1 0 1.287416 2.413655 0.083378 18 1 0 2.800580 0.903612 -1.143995 19 1 0 3.090047 -1.512245 0.119420 20 1 0 2.068849 -1.242277 -1.359349 21 1 0 3.227693 0.740937 0.611305 22 1 0 0.653278 -1.600537 -1.398605 23 1 0 0.858332 1.233600 -1.610192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3313005 1.0771928 0.7396873 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 487.7732128872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002125 -0.008480 0.001227 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.100314846602 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0021 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 8 0.008234357 0.000901993 -0.020340291 2 8 -0.000772870 -0.003409777 -0.025839818 3 8 0.000867504 0.000417559 -0.001052764 4 6 0.000755231 0.002930175 -0.033578323 5 6 0.065345406 -0.038388772 0.015448757 6 6 -0.061782310 0.001200185 -0.021437280 7 6 0.044756907 -0.009761305 -0.078042803 8 6 -0.014631787 0.004982131 -0.042867637 9 6 -0.048021449 -0.001689813 0.048723558 10 6 -0.022725882 -0.000234059 0.130945602 11 6 0.043069730 0.021417469 -0.015734433 12 6 -0.021570039 0.001223636 0.028357101 13 6 -0.016100165 0.024139091 0.054423278 14 1 0.000322961 -0.002042498 -0.000314810 15 1 0.002525460 0.002204416 0.001110607 16 1 -0.012015394 0.002265756 0.038521414 17 1 -0.002518139 -0.004817916 0.004897504 18 1 -0.004065879 -0.000028464 0.001172493 19 1 -0.001633905 0.000173253 -0.000727497 20 1 -0.010923777 0.019380546 0.016530158 21 1 0.000968736 0.001177212 -0.000649746 22 1 0.023672541 -0.017947925 -0.055240249 23 1 0.026242765 -0.004092891 -0.044304821 ------------------------------------------------------------------- Cartesian Forces: Max 0.130945602 RMS 0.029953451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103917424 RMS 0.015250852 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 --- -0.01239 0.00885 0.00973 0.01351 0.01515 Eigenvalues --- 0.01787 0.01948 0.02301 0.02344 0.02637 Eigenvalues --- 0.02913 0.03059 0.03318 0.03716 0.04224 Eigenvalues --- 0.04556 0.04781 0.04955 0.05295 0.05456 Eigenvalues --- 0.05667 0.06422 0.06631 0.07166 0.07896 Eigenvalues --- 0.08217 0.08681 0.09247 0.10144 0.11034 Eigenvalues --- 0.11219 0.13715 0.14671 0.15630 0.15715 Eigenvalues --- 0.17219 0.18055 0.19204 0.22133 0.23404 Eigenvalues --- 0.24954 0.25960 0.26508 0.28293 0.30258 Eigenvalues --- 0.30283 0.31294 0.31422 0.31426 0.31430 Eigenvalues --- 0.31617 0.32658 0.32684 0.32686 0.33007 Eigenvalues --- 0.34040 0.34615 0.36689 0.41862 0.42395 Eigenvalues --- 0.49113 0.96209 0.964621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D31 D100 D11 D33 1 0.35270 -0.26964 0.23216 -0.21834 0.20159 D17 D36 D14 R27 A21 1 -0.19378 0.19206 -0.19100 -0.17996 0.15177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00343 0.01166 -0.02293 -0.01239 2 R2 0.00514 0.02357 -0.00865 0.00885 3 R3 0.00333 0.01165 0.00653 0.00973 4 R4 0.00164 0.00181 0.02225 0.01351 5 R5 0.01289 0.01339 -0.00496 0.01515 6 R6 0.08293 -0.01297 -0.00593 0.01787 7 R7 0.06080 0.10042 0.00688 0.01948 8 R8 0.01378 0.01036 0.02609 0.02301 9 R9 0.01466 0.01116 -0.00775 0.02344 10 R10 0.06259 0.09738 -0.00257 0.02637 11 R11 0.00982 -0.00157 0.02593 0.02913 12 R12 0.58223 0.09785 -0.01052 0.03059 13 R13 0.05331 -0.01340 0.01909 0.03318 14 R14 0.01954 0.01555 0.00962 0.03716 15 R15 0.00400 0.00060 -0.04614 0.04224 16 R16 -0.04550 0.02359 0.00133 0.04556 17 R17 -0.00068 0.00303 0.03175 0.04781 18 R18 0.03971 -0.01179 -0.00931 0.04955 19 R19 -0.00356 0.03765 -0.00014 0.05295 20 R20 0.01671 0.00914 0.03506 0.05456 21 R21 0.00411 0.00076 0.00539 0.05667 22 R22 -0.00548 -0.00161 -0.00557 0.06422 23 R23 -0.00041 0.00079 0.01315 0.06631 24 R24 -0.00088 0.00164 -0.01528 0.07166 25 R25 -0.00042 -0.00073 -0.01036 0.07896 26 R26 0.00007 0.01394 0.00047 0.08217 27 R27 0.33061 -0.17996 0.00468 0.08681 28 A1 0.00847 0.00319 -0.00945 0.09247 29 A2 -0.00324 0.00481 0.00411 0.10144 30 A3 0.00709 0.00062 -0.00967 0.11034 31 A4 -0.00431 0.00335 0.00620 0.11219 32 A5 -0.01208 0.00993 0.01805 0.13715 33 A6 0.09692 0.00673 0.00321 0.14671 34 A7 -0.01229 0.00904 0.02434 0.15630 35 A8 -0.02926 -0.02464 0.03315 0.15715 36 A9 -0.02081 0.02931 0.03234 0.17219 37 A10 0.05594 -0.10126 0.00151 0.18055 38 A11 -0.01409 0.00675 0.02375 0.19204 39 A12 -0.03697 0.01107 0.09973 0.22133 40 A13 -0.01359 0.01976 0.05840 0.23404 41 A14 0.08572 -0.00944 0.00004 0.24954 42 A15 0.00220 0.00357 -0.03140 0.25960 43 A16 0.07144 -0.12934 -0.03329 0.26508 44 A17 -0.00259 0.00776 0.01676 0.28293 45 A18 0.00798 -0.00655 -0.00448 0.30258 46 A19 0.06581 0.03451 0.00377 0.30283 47 A20 -0.00558 0.00204 -0.00322 0.31294 48 A21 0.06551 0.15177 0.02613 0.31422 49 A22 -0.13669 0.00335 0.00170 0.31426 50 A23 0.09090 -0.02392 0.01021 0.31430 51 A24 0.07206 -0.04914 -0.00795 0.31617 52 A25 -0.03886 0.02182 0.00445 0.32658 53 A26 -0.01195 0.02392 -0.00108 0.32684 54 A27 -0.02458 -0.00440 -0.00270 0.32686 55 A28 -0.01111 0.00196 -0.00608 0.33007 56 A29 -0.01895 0.00787 -0.00442 0.34040 57 A30 -0.00528 0.01215 -0.01754 0.34615 58 A31 0.01780 -0.01030 -0.03878 0.36689 59 A32 -0.01257 -0.00690 -0.02456 0.41862 60 A33 0.02205 -0.02292 -0.02126 0.42395 61 A34 -0.01480 0.03625 0.10168 0.49113 62 A35 0.09550 -0.02060 -0.00445 0.96209 63 A36 0.05926 -0.04288 0.01516 0.96462 64 A37 -0.02888 0.00033 0.000001000.00000 65 A38 -0.01124 0.01796 0.000001000.00000 66 A39 -0.01577 0.02401 0.000001000.00000 67 A40 -0.01542 -0.01963 0.000001000.00000 68 A41 -0.01610 0.00571 0.000001000.00000 69 A42 -0.00244 0.01764 0.000001000.00000 70 A43 0.01379 -0.01300 0.000001000.00000 71 A44 -0.00225 0.00691 0.000001000.00000 72 A45 0.00420 -0.02285 0.000001000.00000 73 A46 0.00385 0.00573 0.000001000.00000 74 A47 -0.01106 -0.01437 0.000001000.00000 75 A48 0.00114 -0.00230 0.000001000.00000 76 A49 0.00358 0.02459 0.000001000.00000 77 A50 0.00623 0.00017 0.000001000.00000 78 A51 -0.00026 -0.00395 0.000001000.00000 79 A52 0.00097 -0.00322 0.000001000.00000 80 A53 0.02375 -0.03001 0.000001000.00000 81 A54 0.02294 -0.03820 0.000001000.00000 82 A55 -0.02875 0.01769 0.000001000.00000 83 D1 0.01260 0.00761 0.000001000.00000 84 D2 0.02065 -0.14061 0.000001000.00000 85 D3 -0.00113 -0.08277 0.000001000.00000 86 D4 -0.01273 0.12118 0.000001000.00000 87 D5 0.10867 0.10623 0.000001000.00000 88 D6 -0.01723 0.10295 0.000001000.00000 89 D7 -0.01646 0.08161 0.000001000.00000 90 D8 0.10882 -0.03334 0.000001000.00000 91 D9 -0.00734 -0.08205 0.000001000.00000 92 D10 -0.00657 -0.10339 0.000001000.00000 93 D11 0.11871 -0.21834 0.000001000.00000 94 D12 0.00797 -0.02703 0.000001000.00000 95 D13 0.08586 -0.03072 0.000001000.00000 96 D14 0.14645 -0.19100 0.000001000.00000 97 D15 -0.08549 -0.02981 0.000001000.00000 98 D16 -0.00759 -0.03350 0.000001000.00000 99 D17 0.05299 -0.19378 0.000001000.00000 100 D18 -0.12710 0.11591 0.000001000.00000 101 D19 -0.04920 0.11222 0.000001000.00000 102 D20 0.01138 -0.04806 0.000001000.00000 103 D21 -0.03578 0.02302 0.000001000.00000 104 D22 -0.01071 -0.00614 0.000001000.00000 105 D23 -0.02672 0.01146 0.000001000.00000 106 D24 -0.01299 0.03040 0.000001000.00000 107 D25 0.01208 0.00124 0.000001000.00000 108 D26 -0.00392 0.01884 0.000001000.00000 109 D27 -0.01786 0.02032 0.000001000.00000 110 D28 0.00720 -0.00884 0.000001000.00000 111 D29 -0.00880 0.00876 0.000001000.00000 112 D30 -0.01089 -0.10493 0.000001000.00000 113 D31 0.14404 -0.26964 0.000001000.00000 114 D32 0.00234 -0.05502 0.000001000.00000 115 D33 -0.01218 0.20159 0.000001000.00000 116 D34 0.02832 -0.01788 0.000001000.00000 117 D35 0.01488 -0.06455 0.000001000.00000 118 D36 0.00035 0.19206 0.000001000.00000 119 D37 -0.12542 0.09609 0.000001000.00000 120 D38 -0.13994 0.35270 0.000001000.00000 121 D39 -0.09944 0.13322 0.000001000.00000 122 D40 0.02221 0.01025 0.000001000.00000 123 D41 0.00702 0.03190 0.000001000.00000 124 D42 0.00835 -0.00825 0.000001000.00000 125 D43 0.03857 0.01521 0.000001000.00000 126 D44 0.02338 0.03686 0.000001000.00000 127 D45 0.02471 -0.00329 0.000001000.00000 128 D46 0.01357 0.03508 0.000001000.00000 129 D47 -0.00162 0.05673 0.000001000.00000 130 D48 -0.00029 0.01658 0.000001000.00000 131 D49 -0.01303 0.05352 0.000001000.00000 132 D50 -0.04711 0.02531 0.000001000.00000 133 D51 -0.03122 0.04999 0.000001000.00000 134 D52 0.01558 -0.02675 0.000001000.00000 135 D53 -0.02376 0.03430 0.000001000.00000 136 D54 0.16962 -0.10577 0.000001000.00000 137 D55 0.13028 -0.04472 0.000001000.00000 138 D56 0.01378 -0.03677 0.000001000.00000 139 D57 -0.02556 0.02428 0.000001000.00000 140 D58 -0.01104 0.07379 0.000001000.00000 141 D59 -0.00981 0.06258 0.000001000.00000 142 D60 -0.00602 0.07120 0.000001000.00000 143 D61 -0.17597 0.14129 0.000001000.00000 144 D62 -0.17474 0.13008 0.000001000.00000 145 D63 -0.17095 0.13870 0.000001000.00000 146 D64 -0.02272 0.07601 0.000001000.00000 147 D65 -0.02149 0.06480 0.000001000.00000 148 D66 -0.01771 0.07342 0.000001000.00000 149 D67 0.00148 -0.00966 0.000001000.00000 150 D68 -0.04467 0.04748 0.000001000.00000 151 D69 0.04290 -0.07256 0.000001000.00000 152 D70 -0.00325 -0.01543 0.000001000.00000 153 D71 -0.00690 0.01287 0.000001000.00000 154 D72 -0.14078 0.07944 0.000001000.00000 155 D73 0.01415 0.00305 0.000001000.00000 156 D74 0.03589 -0.03904 0.000001000.00000 157 D75 -0.09800 0.02753 0.000001000.00000 158 D76 0.05693 -0.04886 0.000001000.00000 159 D77 -0.00958 -0.03197 0.000001000.00000 160 D78 -0.05655 0.02306 0.000001000.00000 161 D79 -0.02908 0.01872 0.000001000.00000 162 D80 -0.04484 0.04457 0.000001000.00000 163 D81 -0.03388 0.05358 0.000001000.00000 164 D82 0.12273 -0.03313 0.000001000.00000 165 D83 0.10697 -0.00728 0.000001000.00000 166 D84 0.11793 0.00172 0.000001000.00000 167 D85 -0.02271 0.04577 0.000001000.00000 168 D86 -0.03847 0.07162 0.000001000.00000 169 D87 -0.02751 0.08063 0.000001000.00000 170 D88 0.03624 -0.06551 0.000001000.00000 171 D89 0.03798 -0.05275 0.000001000.00000 172 D90 0.03330 -0.04659 0.000001000.00000 173 D91 0.05173 -0.09696 0.000001000.00000 174 D92 0.05347 -0.08420 0.000001000.00000 175 D93 0.04879 -0.07804 0.000001000.00000 176 D94 0.04609 -0.09519 0.000001000.00000 177 D95 0.04783 -0.08242 0.000001000.00000 178 D96 0.04315 -0.07626 0.000001000.00000 179 D97 0.03918 -0.11479 0.000001000.00000 180 D98 0.05071 -0.11036 0.000001000.00000 181 D99 0.04288 -0.10659 0.000001000.00000 182 D100 -0.11536 0.23216 0.000001000.00000 RFO step: Lambda0=1.756122936D-02 Lambda=-1.28324907D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.03826232 RMS(Int)= 0.00195878 Iteration 2 RMS(Cart)= 0.00210836 RMS(Int)= 0.00046047 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00046047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66597 0.00036 0.00000 -0.00352 -0.00337 2.66260 R2 2.68147 -0.00145 0.00000 -0.00515 -0.00489 2.67659 R3 2.31293 0.00891 0.00000 0.00346 0.00346 2.31639 R4 2.30490 0.00034 0.00000 -0.00093 -0.00093 2.30397 R5 2.88622 -0.00023 0.00000 -0.01956 -0.01973 2.86649 R6 2.72970 0.02873 0.00000 0.01650 0.01694 2.74663 R7 3.31193 0.06257 0.00000 0.07839 0.07849 3.39042 R8 2.09640 0.00879 0.00000 0.00199 0.00203 2.09843 R9 2.88890 0.00895 0.00000 -0.00871 -0.00829 2.88061 R10 3.34382 0.05928 0.00000 0.09770 0.09762 3.44144 R11 2.09066 0.00058 0.00000 -0.00426 -0.00426 2.08640 R12 3.64627 0.10392 0.00000 0.22623 0.22658 3.87285 R13 2.72972 0.01599 0.00000 0.00069 0.00044 2.73016 R14 2.87640 0.00105 0.00000 0.00260 0.00234 2.87874 R15 2.08849 0.00009 0.00000 -0.00075 -0.00075 2.08773 R16 2.60879 -0.02567 0.00000 -0.01733 -0.01785 2.59093 R17 2.07833 -0.00031 0.00000 -0.00119 -0.00119 2.07714 R18 2.73213 0.00990 0.00000 0.00162 0.00101 2.73313 R19 2.10470 -0.00016 0.00000 0.01671 0.01632 2.12102 R20 2.86862 0.00306 0.00000 -0.00835 -0.00827 2.86035 R21 2.08903 0.00019 0.00000 -0.00071 -0.00071 2.08832 R22 2.85141 0.00104 0.00000 -0.00689 -0.00699 2.84442 R23 2.12330 -0.00012 0.00000 -0.00072 -0.00072 2.12258 R24 2.12748 -0.00069 0.00000 -0.00184 -0.00184 2.12563 R25 2.12322 -0.00072 0.00000 -0.00184 -0.00184 2.12137 R26 2.16255 0.01217 0.00000 0.00816 0.00835 2.17090 R27 2.76038 0.04836 0.00000 0.00515 0.00530 2.76568 A1 1.90158 0.00173 0.00000 0.00373 0.00417 1.90574 A2 2.03219 -0.00206 0.00000 0.00151 0.00044 2.03263 A3 1.90841 0.00517 0.00000 0.00414 0.00294 1.91135 A4 2.34110 -0.00327 0.00000 -0.00119 -0.00226 2.33883 A5 1.84504 -0.00455 0.00000 0.00229 0.00235 1.84739 A6 1.69308 0.02637 0.00000 0.02512 0.02517 1.71825 A7 2.13095 0.00485 0.00000 0.00872 0.00915 2.14010 A8 1.93885 -0.01450 0.00000 -0.02083 -0.02053 1.91832 A9 2.24766 -0.00581 0.00000 0.00076 -0.00035 2.24731 A10 1.43084 0.00581 0.00000 -0.02976 -0.03013 1.40071 A11 1.86035 -0.00670 0.00000 -0.00426 -0.00427 1.85608 A12 1.95905 -0.01570 0.00000 -0.01696 -0.01677 1.94228 A13 2.26753 0.00015 0.00000 0.00312 0.00276 2.27029 A14 1.58849 0.02000 0.00000 0.02434 0.02473 1.61322 A15 2.13651 0.00330 0.00000 0.00503 0.00521 2.14172 A16 1.37284 0.01223 0.00000 -0.02029 -0.02080 1.35205 A17 2.03534 0.00273 0.00000 0.00425 0.00102 2.03636 A18 1.89663 0.00310 0.00000 0.00084 -0.00024 1.89639 A19 1.54300 0.01937 0.00000 0.02827 0.02864 1.57164 A20 2.35111 -0.00566 0.00000 -0.00352 -0.00501 2.34610 A21 1.31757 0.02254 0.00000 0.10445 0.10463 1.42221 A22 1.84983 -0.02991 0.00000 -0.04168 -0.04132 1.80851 A23 1.57269 0.01783 0.00000 0.02147 0.02152 1.59421 A24 1.48904 0.01445 0.00000 0.00520 0.00466 1.49371 A25 1.98904 -0.01504 0.00000 -0.01318 -0.01292 1.97612 A26 2.18756 -0.00029 0.00000 0.00595 0.00608 2.19364 A27 2.05275 -0.00257 0.00000 -0.00942 -0.00965 2.04310 A28 1.98627 -0.00396 0.00000 -0.00135 -0.00126 1.98500 A29 2.05358 -0.00733 0.00000 -0.00458 -0.00467 2.04891 A30 2.11479 -0.00140 0.00000 -0.00260 -0.00261 2.11218 A31 2.10116 0.00705 0.00000 0.00877 0.00879 2.10995 A32 2.05941 0.00420 0.00000 -0.00277 -0.00278 2.05662 A33 2.11535 0.00265 0.00000 0.00394 0.00379 2.11914 A34 2.10049 -0.00914 0.00000 -0.00481 -0.00511 2.09538 A35 1.45396 0.01591 0.00000 0.02839 0.02839 1.48235 A36 1.64711 0.01823 0.00000 0.00808 0.00771 1.65482 A37 1.91166 -0.01768 0.00000 -0.01961 -0.01944 1.89221 A38 2.14613 -0.00225 0.00000 0.00076 0.00068 2.14681 A39 2.10535 -0.00285 0.00000 0.00286 0.00285 2.10820 A40 1.98531 -0.00068 0.00000 -0.00926 -0.00931 1.97600 A41 1.98981 -0.00788 0.00000 -0.00710 -0.00746 1.98234 A42 1.91214 -0.00051 0.00000 0.00522 0.00533 1.91747 A43 1.87981 0.00469 0.00000 -0.00136 -0.00125 1.87856 A44 1.88707 0.00234 0.00000 0.00397 0.00403 1.89110 A45 1.91602 0.00385 0.00000 -0.00045 -0.00030 1.91572 A46 1.87592 -0.00230 0.00000 0.00005 0.00000 1.87592 A47 1.95843 -0.00101 0.00000 -0.00789 -0.00809 1.95035 A48 1.91059 0.00204 0.00000 0.00606 0.00626 1.91684 A49 1.89725 -0.00502 0.00000 0.00385 0.00327 1.90052 A50 1.92251 0.00127 0.00000 0.00849 0.00852 1.93103 A51 1.91339 0.00047 0.00000 -0.01079 -0.01041 1.90297 A52 1.85884 0.00235 0.00000 0.00066 0.00075 1.85959 A53 1.33636 0.02786 0.00000 0.01842 0.01791 1.35427 A54 1.76526 0.02170 0.00000 0.00591 0.00459 1.76985 A55 1.90823 -0.00468 0.00000 -0.00925 -0.01017 1.89805 D1 -3.08475 0.00082 0.00000 0.01695 0.01708 -3.06767 D2 0.10710 0.00362 0.00000 -0.05838 -0.05850 0.04860 D3 3.13390 -0.00840 0.00000 -0.05139 -0.05186 3.08204 D4 -0.02109 0.00221 0.00000 0.04698 0.04698 0.02589 D5 -1.87718 0.02696 0.00000 0.08130 0.08081 -1.79636 D6 -0.15367 -0.00696 0.00000 0.04787 0.04779 -0.10588 D7 1.84085 -0.01409 0.00000 0.03529 0.03567 1.87651 D8 -2.96049 0.00942 0.00000 0.01624 0.01629 -2.94420 D9 3.05064 -0.00361 0.00000 -0.04630 -0.04645 3.00419 D10 -1.23803 -0.01074 0.00000 -0.05887 -0.05857 -1.29660 D11 0.24382 0.01277 0.00000 -0.07792 -0.07794 0.16588 D12 0.13432 0.00721 0.00000 -0.01844 -0.01833 0.11599 D13 1.84739 0.02128 0.00000 0.00123 0.00178 1.84918 D14 -2.79977 0.02468 0.00000 -0.04007 -0.04002 -2.83979 D15 -1.68328 -0.01509 0.00000 -0.04008 -0.04000 -1.72328 D16 0.02980 -0.00103 0.00000 -0.02040 -0.01989 0.00991 D17 1.66583 0.00238 0.00000 -0.06171 -0.06170 1.60413 D18 2.91079 -0.00785 0.00000 0.01816 0.01832 2.92911 D19 -1.65932 0.00622 0.00000 0.03784 0.03843 -1.62089 D20 -0.02329 0.00962 0.00000 -0.00347 -0.00337 -0.02667 D21 -0.89848 -0.00414 0.00000 0.00538 0.00590 -0.89258 D22 -3.08823 -0.00127 0.00000 0.00183 0.00190 -3.08633 D23 1.20526 -0.00179 0.00000 0.00240 0.00260 1.20787 D24 1.01906 -0.00111 0.00000 0.01371 0.01398 1.03304 D25 -1.17069 0.00176 0.00000 0.01015 0.00998 -1.16070 D26 3.12280 0.00124 0.00000 0.01073 0.01069 3.13349 D27 -3.01998 -0.00701 0.00000 0.00054 0.00102 -3.01895 D28 1.07346 -0.00414 0.00000 -0.00302 -0.00297 1.07049 D29 -0.91624 -0.00466 0.00000 -0.00244 -0.00227 -0.91851 D30 -2.77050 -0.00206 0.00000 -0.03984 -0.03901 -2.80952 D31 0.78886 0.01735 0.00000 -0.08020 -0.07944 0.70941 D32 -0.07663 -0.00611 0.00000 -0.01553 -0.01559 -0.09222 D33 3.04811 0.00735 0.00000 0.10831 0.10824 -3.12683 D34 1.56050 0.00546 0.00000 0.00092 0.00089 1.56139 D35 -2.05932 0.00479 0.00000 -0.00512 -0.00549 -2.06481 D36 1.06542 0.01825 0.00000 0.11872 0.11834 1.18376 D37 2.87668 -0.02230 0.00000 0.00393 0.00388 2.88056 D38 -0.28176 -0.00884 0.00000 0.12778 0.12770 -0.15405 D39 -1.76938 -0.01073 0.00000 0.02039 0.02036 -1.74902 D40 -1.10008 0.00603 0.00000 0.01859 0.01842 -1.08166 D41 1.04172 0.00237 0.00000 0.01906 0.01939 1.06110 D42 3.08567 0.00487 0.00000 0.00723 0.00740 3.09307 D43 0.79199 0.00502 0.00000 0.02196 0.02165 0.81364 D44 2.93378 0.00136 0.00000 0.02243 0.02262 2.95640 D45 -1.30545 0.00386 0.00000 0.01059 0.01063 -1.29482 D46 2.93707 0.00253 0.00000 0.02378 0.02336 2.96043 D47 -1.20432 -0.00113 0.00000 0.02426 0.02433 -1.18000 D48 0.83963 0.00137 0.00000 0.01242 0.01234 0.85197 D49 1.65096 -0.00169 0.00000 0.01150 0.00963 1.66059 D50 -2.57197 -0.00862 0.00000 -0.01045 -0.00880 -2.58077 D51 -0.25100 -0.00854 0.00000 0.00521 0.00520 -0.24580 D52 -1.02947 -0.00449 0.00000 -0.02056 -0.02014 -1.04961 D53 1.93590 -0.01450 0.00000 -0.00944 -0.00929 1.92661 D54 0.44240 0.02598 0.00000 0.00070 0.00068 0.44308 D55 -2.87541 0.01596 0.00000 0.01183 0.01153 -2.86388 D56 -3.07754 0.00316 0.00000 -0.01536 -0.01510 -3.09264 D57 -0.11217 -0.00685 0.00000 -0.00423 -0.00425 -0.11642 D58 1.39529 0.01114 0.00000 0.03840 0.03832 1.43361 D59 -2.74783 0.01353 0.00000 0.04817 0.04812 -2.69971 D60 -0.72389 0.01465 0.00000 0.05444 0.05433 -0.66956 D61 -0.11971 -0.02118 0.00000 0.00896 0.00909 -0.11062 D62 2.02035 -0.01879 0.00000 0.01873 0.01889 2.03924 D63 -2.23890 -0.01768 0.00000 0.02500 0.02510 -2.21380 D64 -2.89545 0.00065 0.00000 0.02610 0.02608 -2.86937 D65 -0.75539 0.00304 0.00000 0.03587 0.03588 -0.71951 D66 1.26855 0.00416 0.00000 0.04214 0.04209 1.31064 D67 -0.22936 -0.00379 0.00000 0.00996 0.00982 -0.21954 D68 2.77762 -0.02384 0.00000 -0.02121 -0.02165 2.75597 D69 3.08702 0.00702 0.00000 0.00011 0.00018 3.08720 D70 -0.18919 -0.01303 0.00000 -0.03106 -0.03128 -0.22047 D71 1.31136 0.01318 0.00000 -0.00258 -0.00293 1.30843 D72 -0.27481 -0.01918 0.00000 -0.03052 -0.03043 -0.30525 D73 -3.07353 0.00168 0.00000 -0.00857 -0.00855 -3.08208 D74 -1.69681 0.03211 0.00000 0.02762 0.02738 -1.66943 D75 3.00020 -0.00024 0.00000 -0.00033 -0.00012 3.00008 D76 0.20148 0.02061 0.00000 0.02162 0.02176 0.22324 D77 -1.75098 0.00577 0.00000 0.00894 0.00890 -1.74208 D78 1.25286 -0.01370 0.00000 -0.02279 -0.02306 1.22979 D79 -0.90294 -0.00925 0.00000 0.00129 0.00149 -0.90145 D80 1.21419 -0.01201 0.00000 0.00540 0.00547 1.21966 D81 -3.03359 -0.01240 0.00000 0.00750 0.00762 -3.02597 D82 0.57798 0.02143 0.00000 0.04035 0.04034 0.61832 D83 2.69511 0.01866 0.00000 0.04446 0.04432 2.73943 D84 -1.55267 0.01828 0.00000 0.04656 0.04647 -1.50620 D85 -2.88519 0.00150 0.00000 0.02178 0.02196 -2.86322 D86 -0.76806 -0.00126 0.00000 0.02589 0.02594 -0.74212 D87 1.26735 -0.00165 0.00000 0.02799 0.02810 1.29544 D88 -0.34966 -0.00046 0.00000 -0.02493 -0.02481 -0.37448 D89 -2.48296 -0.00329 0.00000 -0.03330 -0.03331 -2.51627 D90 1.76025 -0.00716 0.00000 -0.03269 -0.03298 1.72727 D91 -2.48064 0.00373 0.00000 -0.02980 -0.02959 -2.51023 D92 1.66925 0.00090 0.00000 -0.03818 -0.03808 1.63117 D93 -0.37073 -0.00297 0.00000 -0.03756 -0.03775 -0.40848 D94 1.76094 0.00302 0.00000 -0.03188 -0.03173 1.72922 D95 -0.37236 0.00019 0.00000 -0.04026 -0.04022 -0.41258 D96 -2.41233 -0.00368 0.00000 -0.03964 -0.03989 -2.45222 D97 0.21305 -0.00062 0.00000 -0.06197 -0.06201 0.15104 D98 -1.93348 0.00357 0.00000 -0.04784 -0.04759 -1.98106 D99 2.27009 0.00047 0.00000 -0.05252 -0.05254 2.21755 D100 0.82060 -0.00845 0.00000 0.09195 0.09231 0.91291 Item Value Threshold Converged? Maximum Force 0.103917 0.000450 NO RMS Force 0.015251 0.000300 NO Maximum Displacement 0.285825 0.001800 NO RMS Displacement 0.039818 0.001200 NO Predicted change in Energy=-4.547902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.137264 -7.053428 0.837421 2 8 0 -3.256652 -6.897848 0.094775 3 8 0 0.986032 -6.711921 1.451917 4 6 0 -0.090145 -6.189896 1.215704 5 6 0 -0.584735 -4.756016 1.198663 6 6 0 -1.930178 -4.806727 0.651173 7 6 0 -2.279354 -6.283547 0.507165 8 6 0 -0.655864 -4.480653 2.970112 9 6 0 -1.427024 -5.687362 3.160988 10 6 0 -2.639552 -5.768174 2.526116 11 6 0 -3.182209 -4.557636 1.949975 12 6 0 -2.697911 -3.174769 2.329736 13 6 0 -1.221489 -3.111307 2.615719 14 1 0 0.340782 -4.440686 3.445130 15 1 0 -0.991987 -6.564526 3.660496 16 1 0 -3.123692 -6.758157 2.313258 17 1 0 -4.180683 -4.554735 1.476411 18 1 0 -2.929759 -2.449167 1.504283 19 1 0 -1.010025 -2.385581 3.445658 20 1 0 -0.676615 -2.713033 1.686093 21 1 0 -3.275640 -2.848963 3.238216 22 1 0 0.099900 -3.885652 1.281225 23 1 0 -2.556580 -4.001582 0.228863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.251119 0.000000 3 O 2.236653 4.458337 0.000000 4 C 1.408987 3.432848 1.219206 0.000000 5 C 2.390374 3.597937 2.521312 1.516879 0.000000 6 C 2.389784 2.538090 3.574247 2.370142 1.453455 7 C 1.416389 1.225782 3.426195 2.302919 2.383958 8 C 3.376283 4.568861 3.159003 2.513861 1.794133 9 C 2.710915 3.770209 3.129455 2.413279 2.329715 10 C 2.600084 2.751072 3.897361 2.897327 2.647426 11 C 3.412998 2.987291 4.718394 3.572714 2.711216 12 C 4.439214 4.378192 5.182031 4.139143 2.871442 13 C 4.325478 4.983467 4.380869 3.566188 2.262426 14 H 3.976329 5.495822 3.089945 2.866318 2.450026 15 H 2.868777 4.237237 2.968519 2.632617 3.081750 16 H 2.492223 2.226849 4.199271 3.275661 3.420115 17 H 3.989258 2.872792 5.599018 4.412961 3.612271 18 H 4.985676 4.678070 5.788544 4.705289 3.303648 19 H 5.348635 6.052793 5.164927 4.504630 3.293755 20 H 4.446512 5.167355 4.337089 3.557216 2.102334 21 H 5.292825 5.125920 6.022886 5.039818 3.877834 22 H 3.429627 4.663414 2.966844 2.312996 1.110440 23 H 3.420317 2.982689 4.625138 3.441784 2.323328 6 7 8 9 10 6 C 0.000000 7 C 1.524356 0.000000 8 C 2.666022 3.457204 0.000000 9 C 2.707000 2.850382 1.444738 0.000000 10 C 2.223286 2.114596 2.406213 1.371064 0.000000 11 C 1.821130 2.423967 2.725624 2.413194 1.446311 12 C 2.463792 3.627872 2.507064 2.935857 2.601484 13 C 2.690006 3.953251 1.523363 2.641140 3.012951 14 H 3.619038 4.346595 1.104782 2.181760 3.389572 15 H 3.609166 3.417566 2.220842 1.099174 2.153012 16 H 2.827557 2.049422 3.421792 2.178057 1.122393 17 H 2.410247 2.746504 3.828967 3.421006 2.224726 18 H 2.699083 4.014940 3.383221 3.935580 3.484849 19 H 3.810220 5.043816 2.177361 3.340163 3.865598 20 H 2.650666 4.087446 2.184860 3.403683 3.727283 21 H 3.512250 4.499733 3.097986 3.388193 3.071398 22 H 2.316584 3.465534 1.943591 3.018471 3.549400 23 H 1.104076 2.315528 3.369967 3.565825 2.899155 11 12 13 14 15 11 C 0.000000 12 C 1.513633 0.000000 13 C 2.525769 1.505203 0.000000 14 H 3.828920 3.475673 2.212659 0.000000 15 H 3.427909 4.021387 3.615101 2.516616 0.000000 16 H 2.231074 3.608633 4.124242 4.319073 2.529171 17 H 1.105090 2.197973 3.484012 4.932800 4.356291 18 H 2.169796 1.123220 2.142873 4.292956 5.033924 19 H 3.416617 2.171879 1.122583 2.459296 4.184503 20 H 3.122530 2.170970 1.148788 2.667225 4.339553 21 H 2.141929 1.124837 2.162374 3.956627 4.381643 22 H 3.416289 3.071234 2.031393 2.246903 3.745600 23 H 1.913854 2.262137 2.876134 4.351079 4.559905 16 17 18 19 20 16 H 0.000000 17 H 2.583140 0.000000 18 H 4.388559 2.449287 0.000000 19 H 4.986917 4.316971 2.730999 0.000000 20 H 4.769124 3.964130 2.275815 1.820565 0.000000 21 H 4.020004 2.613948 1.812731 2.321802 3.030263 22 H 4.439361 4.336954 3.360369 2.857782 1.463533 23 H 3.502145 2.121336 2.043515 3.918043 2.705207 21 22 23 21 H 0.000000 22 H 4.037179 0.000000 23 H 3.301786 2.859684 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.970937 0.113897 0.060029 2 8 0 -1.576023 2.322495 -0.123470 3 8 0 -1.991526 -2.116408 -0.107104 4 6 0 -1.348412 -1.098352 -0.297966 5 6 0 0.017901 -0.810552 -0.890656 6 6 0 0.107204 0.636173 -0.998094 7 6 0 -1.135535 1.194648 -0.314452 8 6 0 1.025358 -1.384957 0.478287 9 6 0 0.272373 -0.581767 1.413791 10 6 0 0.262598 0.774834 1.215416 11 6 0 1.212145 1.326595 0.274280 12 6 0 2.436856 0.573293 -0.198693 13 6 0 2.212304 -0.907493 -0.348648 14 1 0 0.990699 -2.480703 0.614964 15 1 0 -0.392283 -1.048606 2.154383 16 1 0 -0.551891 1.421913 1.636917 17 1 0 1.284970 2.418207 0.118381 18 1 0 2.777364 0.981351 -1.188222 19 1 0 3.133669 -1.478921 -0.057530 20 1 0 2.015072 -1.146357 -1.454884 21 1 0 3.259898 0.759781 0.545001 22 1 0 0.619434 -1.584850 -1.411902 23 1 0 0.794213 1.263780 -1.592327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3173181 1.0357131 0.7255107 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.4059592493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.004667 -0.012524 -0.007681 Ang= -1.77 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) = 0.599161167146E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000634962 0.003064403 -0.006233825 2 8 0.005519872 0.002618461 -0.003196230 3 8 0.000909972 -0.001072459 0.002480126 4 6 -0.000821268 0.007462761 -0.032289441 5 6 0.042861281 -0.033728220 0.022833655 6 6 -0.050221155 -0.003923590 -0.001117113 7 6 0.036731081 -0.003530241 -0.073452942 8 6 -0.011092616 0.001071030 -0.040388791 9 6 -0.031758996 0.002439112 0.035147155 10 6 -0.026871014 -0.003314589 0.092729228 11 6 0.040038037 0.009163604 -0.018246405 12 6 -0.020170255 -0.000587709 0.024951468 13 6 -0.011326488 0.019247227 0.046018340 14 1 0.000799773 -0.001696277 -0.001011391 15 1 0.003017171 0.001971940 0.000101887 16 1 -0.006466948 0.009595372 0.024431934 17 1 -0.002029073 -0.005666437 0.004055083 18 1 -0.003939123 -0.000152313 0.000876053 19 1 -0.001654942 -0.000273218 -0.000341574 20 1 -0.011344564 0.018858157 0.018128912 21 1 0.000165739 0.001479134 -0.000041171 22 1 0.023699679 -0.019195044 -0.053316885 23 1 0.024588799 -0.003831102 -0.042118074 ------------------------------------------------------------------- Cartesian Forces: Max 0.092729228 RMS 0.024316713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068117846 RMS 0.011010269 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 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00053 0.00931 0.00983 0.01123 0.01539 Eigenvalues --- 0.01789 0.01986 0.02335 0.02483 0.02608 Eigenvalues --- 0.02809 0.03105 0.03320 0.03744 0.03971 Eigenvalues --- 0.04587 0.04975 0.05061 0.05318 0.05654 Eigenvalues --- 0.06287 0.06456 0.07009 0.07703 0.08218 Eigenvalues --- 0.08589 0.08814 0.09350 0.10058 0.10930 Eigenvalues --- 0.11431 0.13646 0.14503 0.15606 0.15695 Eigenvalues --- 0.17062 0.18106 0.19151 0.21187 0.23296 Eigenvalues --- 0.24993 0.26183 0.26662 0.28277 0.30251 Eigenvalues --- 0.30405 0.31187 0.31303 0.31427 0.31430 Eigenvalues --- 0.31740 0.32677 0.32685 0.32780 0.33016 Eigenvalues --- 0.34044 0.34814 0.36559 0.41862 0.42458 Eigenvalues --- 0.48852 0.96249 0.966511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 R10 D100 D62 R7 1 0.25478 0.21116 0.20468 0.19409 0.19348 D63 R12 D31 D61 D92 1 0.18792 -0.17884 -0.17879 0.16262 -0.16167 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00368 0.00089 -0.02603 0.00053 2 R2 0.00443 0.00548 0.04468 0.00931 3 R3 0.00370 0.00403 -0.00270 0.00983 4 R4 0.00136 0.00190 -0.02549 0.01123 5 R5 0.00805 -0.02792 0.00755 0.01539 6 R6 0.08435 -0.02092 -0.00453 0.01789 7 R7 0.06965 0.19348 0.00580 0.01986 8 R8 0.01479 0.00562 -0.00985 0.02335 9 R9 0.01325 -0.01230 -0.00503 0.02483 10 R10 0.07397 0.21116 0.00703 0.02608 11 R11 0.00862 -0.01257 0.02519 0.02809 12 R12 0.61192 -0.17884 -0.00107 0.03105 13 R13 0.05029 -0.03433 0.01172 0.03320 14 R14 0.02041 -0.00032 0.00912 0.03744 15 R15 0.00380 -0.00096 -0.02927 0.03971 16 R16 -0.04875 0.02204 -0.00020 0.04587 17 R17 -0.00096 0.00176 0.00145 0.04975 18 R18 0.03574 -0.04272 0.00790 0.05061 19 R19 -0.00273 0.01864 -0.00070 0.05318 20 R20 0.01301 -0.00101 0.00082 0.05654 21 R21 0.00391 -0.00129 0.00897 0.06287 22 R22 -0.00722 0.00140 -0.00385 0.06456 23 R23 -0.00059 0.00068 -0.00227 0.07009 24 R24 -0.00128 0.00242 0.00417 0.07703 25 R25 -0.00081 -0.00361 0.00578 0.08218 26 R26 0.00018 0.02228 -0.00137 0.08589 27 R27 0.32440 -0.12531 0.01563 0.08814 28 A1 0.01012 -0.00592 -0.00964 0.09350 29 A2 -0.00296 0.00263 0.00505 0.10058 30 A3 0.00709 -0.00410 -0.00695 0.10930 31 A4 -0.00437 0.00295 -0.00002 0.11431 32 A5 -0.01052 0.01350 0.01373 0.13646 33 A6 0.09783 -0.01007 0.00493 0.14503 34 A7 -0.00977 0.03507 0.03736 0.15606 35 A8 -0.03072 -0.03541 0.01069 0.15695 36 A9 -0.01783 -0.00485 0.03385 0.17062 37 A10 0.04848 -0.07478 0.00057 0.18106 38 A11 -0.01434 -0.00350 0.02577 0.19151 39 A12 -0.03688 -0.00427 0.08010 0.21187 40 A13 -0.01226 0.02678 0.02219 0.23296 41 A14 0.08911 -0.02302 -0.00024 0.24993 42 A15 0.00451 -0.00120 -0.01833 0.26183 43 A16 0.06512 -0.08158 -0.01719 0.26662 44 A17 -0.00547 0.00787 0.00930 0.28277 45 A18 0.00714 -0.00059 0.00312 0.30251 46 A19 0.06889 -0.01481 -0.00305 0.30405 47 A20 -0.00252 -0.01707 0.01989 0.31187 48 A21 0.08365 0.05527 0.00203 0.31303 49 A22 -0.13743 0.04596 -0.00046 0.31427 50 A23 0.09077 -0.04490 0.00010 0.31430 51 A24 0.07089 -0.01189 -0.00515 0.31740 52 A25 -0.03889 -0.00385 0.00068 0.32677 53 A26 -0.01317 0.02774 -0.00006 0.32685 54 A27 -0.02598 0.00344 0.00112 0.32780 55 A28 -0.00996 -0.00543 -0.00281 0.33016 56 A29 -0.01845 0.00244 -0.00180 0.34044 57 A30 -0.00581 0.00362 -0.00839 0.34814 58 A31 0.01895 0.00062 -0.02452 0.36559 59 A32 -0.01172 0.00181 -0.01440 0.41862 60 A33 0.02229 -0.01082 -0.01140 0.42458 61 A34 -0.01750 0.00679 0.05885 0.48852 62 A35 0.09741 -0.05250 0.00288 0.96249 63 A36 0.05844 0.02129 0.00282 0.96651 64 A37 -0.02982 -0.03020 0.000001000.00000 65 A38 -0.01387 0.00453 0.000001000.00000 66 A39 -0.01504 0.00871 0.000001000.00000 67 A40 -0.01618 0.00835 0.000001000.00000 68 A41 -0.01714 0.00035 0.000001000.00000 69 A42 -0.00095 0.01911 0.000001000.00000 70 A43 0.01255 -0.01734 0.000001000.00000 71 A44 -0.00154 0.00796 0.000001000.00000 72 A45 0.00460 -0.00088 0.000001000.00000 73 A46 0.00357 -0.00994 0.000001000.00000 74 A47 -0.01107 -0.02315 0.000001000.00000 75 A48 0.00178 0.01680 0.000001000.00000 76 A49 0.00522 -0.00130 0.000001000.00000 77 A50 0.00745 0.02776 0.000001000.00000 78 A51 -0.00435 -0.00785 0.000001000.00000 79 A52 0.00153 -0.01235 0.000001000.00000 80 A53 0.01982 0.04624 0.000001000.00000 81 A54 0.02289 0.02406 0.000001000.00000 82 A55 -0.02426 0.00834 0.000001000.00000 83 D1 0.01483 -0.02942 0.000001000.00000 84 D2 0.00646 0.02024 0.000001000.00000 85 D3 -0.01096 -0.11597 0.000001000.00000 86 D4 -0.00245 -0.01868 0.000001000.00000 87 D5 0.11845 -0.06214 0.000001000.00000 88 D6 -0.00527 -0.01453 0.000001000.00000 89 D7 -0.00476 -0.05262 0.000001000.00000 90 D8 0.11355 -0.14513 0.000001000.00000 91 D9 -0.01560 0.04723 0.000001000.00000 92 D10 -0.01508 0.00914 0.000001000.00000 93 D11 0.10322 -0.08337 0.000001000.00000 94 D12 0.00253 0.00324 0.000001000.00000 95 D13 0.08376 -0.02591 0.000001000.00000 96 D14 0.13654 -0.13031 0.000001000.00000 97 D15 -0.09155 0.02249 0.000001000.00000 98 D16 -0.01032 -0.00667 0.000001000.00000 99 D17 0.04246 -0.11107 0.000001000.00000 100 D18 -0.12413 0.15445 0.000001000.00000 101 D19 -0.04290 0.12530 0.000001000.00000 102 D20 0.00988 0.02090 0.000001000.00000 103 D21 -0.03136 0.02710 0.000001000.00000 104 D22 -0.00916 -0.00456 0.000001000.00000 105 D23 -0.02499 0.00696 0.000001000.00000 106 D24 -0.00879 0.02719 0.000001000.00000 107 D25 0.01342 -0.00447 0.000001000.00000 108 D26 -0.00241 0.00704 0.000001000.00000 109 D27 -0.01398 -0.00456 0.000001000.00000 110 D28 0.00822 -0.03623 0.000001000.00000 111 D29 -0.00761 -0.02471 0.000001000.00000 112 D30 -0.01839 -0.01033 0.000001000.00000 113 D31 0.12761 -0.17879 0.000001000.00000 114 D32 0.00021 0.00996 0.000001000.00000 115 D33 0.01091 0.12972 0.000001000.00000 116 D34 0.02789 0.01016 0.000001000.00000 117 D35 0.01161 0.02282 0.000001000.00000 118 D36 0.02231 0.14258 0.000001000.00000 119 D37 -0.12354 0.13502 0.000001000.00000 120 D38 -0.11284 0.25478 0.000001000.00000 121 D39 -0.09586 0.13522 0.000001000.00000 122 D40 0.02456 -0.01775 0.000001000.00000 123 D41 0.01182 -0.01656 0.000001000.00000 124 D42 0.01070 -0.00652 0.000001000.00000 125 D43 0.04037 -0.03210 0.000001000.00000 126 D44 0.02764 -0.03091 0.000001000.00000 127 D45 0.02652 -0.02087 0.000001000.00000 128 D46 0.01775 -0.02022 0.000001000.00000 129 D47 0.00501 -0.01902 0.000001000.00000 130 D48 0.00389 -0.00899 0.000001000.00000 131 D49 -0.01696 0.01309 0.000001000.00000 132 D50 -0.04036 0.01939 0.000001000.00000 133 D51 -0.03029 0.01358 0.000001000.00000 134 D52 0.01143 -0.06555 0.000001000.00000 135 D53 -0.02263 -0.02044 0.000001000.00000 136 D54 0.16440 -0.11336 0.000001000.00000 137 D55 0.13034 -0.06826 0.000001000.00000 138 D56 0.01081 -0.03578 0.000001000.00000 139 D57 -0.02325 0.00932 0.000001000.00000 140 D58 -0.00608 0.09593 0.000001000.00000 141 D59 -0.00294 0.12740 0.000001000.00000 142 D60 0.00288 0.12123 0.000001000.00000 143 D61 -0.17052 0.16262 0.000001000.00000 144 D62 -0.16738 0.19409 0.000001000.00000 145 D63 -0.16156 0.18792 0.000001000.00000 146 D64 -0.01823 0.08583 0.000001000.00000 147 D65 -0.01508 0.11731 0.000001000.00000 148 D66 -0.00927 0.11113 0.000001000.00000 149 D67 0.00489 0.00370 0.000001000.00000 150 D68 -0.04436 -0.01078 0.000001000.00000 151 D69 0.04137 -0.04165 0.000001000.00000 152 D70 -0.00787 -0.05613 0.000001000.00000 153 D71 -0.01046 0.03454 0.000001000.00000 154 D72 -0.14404 0.04333 0.000001000.00000 155 D73 0.01141 -0.03127 0.000001000.00000 156 D74 0.03415 0.05055 0.000001000.00000 157 D75 -0.09943 0.05934 0.000001000.00000 158 D76 0.05602 -0.01525 0.000001000.00000 159 D77 -0.00859 0.05601 0.000001000.00000 160 D78 -0.05826 0.04070 0.000001000.00000 161 D79 -0.02718 0.06669 0.000001000.00000 162 D80 -0.04172 0.09124 0.000001000.00000 163 D81 -0.03089 0.07988 0.000001000.00000 164 D82 0.12612 0.01802 0.000001000.00000 165 D83 0.11158 0.04257 0.000001000.00000 166 D84 0.12242 0.03121 0.000001000.00000 167 D85 -0.01858 0.08768 0.000001000.00000 168 D86 -0.03312 0.11223 0.000001000.00000 169 D87 -0.02228 0.10087 0.000001000.00000 170 D88 0.03204 -0.10600 0.000001000.00000 171 D89 0.03221 -0.13118 0.000001000.00000 172 D90 0.02865 -0.12753 0.000001000.00000 173 D91 0.04585 -0.13649 0.000001000.00000 174 D92 0.04601 -0.16167 0.000001000.00000 175 D93 0.04246 -0.15802 0.000001000.00000 176 D94 0.03989 -0.12864 0.000001000.00000 177 D95 0.04005 -0.15382 0.000001000.00000 178 D96 0.03650 -0.15017 0.000001000.00000 179 D97 0.02733 -0.12764 0.000001000.00000 180 D98 0.04036 -0.09355 0.000001000.00000 181 D99 0.03300 -0.11530 0.000001000.00000 182 D100 -0.09675 0.20468 0.000001000.00000 RFO step: Lambda0=2.629611309D-02 Lambda=-9.28653742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04363346 RMS(Int)= 0.00137544 Iteration 2 RMS(Cart)= 0.00128273 RMS(Int)= 0.00064852 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00064851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66260 -0.00130 0.00000 -0.01098 -0.01081 2.65179 R2 2.67659 -0.00553 0.00000 -0.01952 -0.01960 2.65699 R3 2.31639 -0.00464 0.00000 -0.00758 -0.00758 2.30882 R4 2.30397 0.00174 0.00000 0.00044 0.00044 2.30440 R5 2.86649 -0.00540 0.00000 -0.05041 -0.05028 2.81621 R6 2.74663 0.01803 0.00000 0.00341 0.00441 2.75105 R7 3.39042 0.04358 0.00000 0.14419 0.14514 3.53556 R8 2.09843 0.00620 0.00000 -0.00051 -0.00072 2.09770 R9 2.88061 -0.00323 0.00000 -0.03650 -0.03707 2.84354 R10 3.44144 0.04422 0.00000 0.18401 0.18301 3.62444 R11 2.08640 -0.00063 0.00000 -0.01290 -0.01290 2.07350 R12 3.87285 0.06812 0.00000 0.02530 0.02579 3.89864 R13 2.73016 0.00928 0.00000 -0.01734 -0.01744 2.71272 R14 2.87874 -0.00152 0.00000 -0.00920 -0.01003 2.86871 R15 2.08773 0.00023 0.00000 -0.00140 -0.00140 2.08634 R16 2.59093 -0.01704 0.00000 -0.01091 -0.01123 2.57971 R17 2.07714 -0.00033 0.00000 -0.00163 -0.00163 2.07551 R18 2.73313 0.00096 0.00000 -0.03037 -0.03076 2.70237 R19 2.12102 -0.00888 0.00000 -0.00681 -0.00627 2.11475 R20 2.86035 0.00225 0.00000 -0.01266 -0.01328 2.84707 R21 2.08832 0.00008 0.00000 -0.00201 -0.00201 2.08631 R22 2.84442 0.00303 0.00000 -0.00004 -0.00060 2.84383 R23 2.12258 0.00007 0.00000 -0.00033 -0.00033 2.12225 R24 2.12563 0.00031 0.00000 0.00045 0.00045 2.12608 R25 2.12137 -0.00074 0.00000 -0.00398 -0.00398 2.11739 R26 2.17090 0.00922 0.00000 0.01545 0.01594 2.18684 R27 2.76568 0.04339 0.00000 0.04866 0.04965 2.81532 A1 1.90574 0.00051 0.00000 -0.00470 -0.00486 1.90089 A2 2.03263 -0.00147 0.00000 0.00037 0.00007 2.03270 A3 1.91135 0.00261 0.00000 -0.00061 -0.00084 1.91051 A4 2.33883 -0.00101 0.00000 0.00135 0.00105 2.33989 A5 1.84739 -0.00306 0.00000 0.00782 0.00745 1.85484 A6 1.71825 0.01709 0.00000 0.00690 0.00716 1.72540 A7 2.14010 0.00421 0.00000 0.03018 0.03052 2.17063 A8 1.91832 -0.00939 0.00000 -0.03004 -0.02978 1.88855 A9 2.24731 -0.00501 0.00000 -0.02129 -0.02273 2.22458 A10 1.40071 0.00539 0.00000 -0.02086 -0.02179 1.37892 A11 1.85608 -0.00469 0.00000 -0.01153 -0.01160 1.84448 A12 1.94228 -0.01092 0.00000 -0.02341 -0.02232 1.91996 A13 2.27029 -0.00036 0.00000 0.00988 0.00994 2.28023 A14 1.61322 0.01228 0.00000 0.00518 0.00443 1.61765 A15 2.14172 0.00254 0.00000 0.00435 0.00427 2.14599 A16 1.35205 0.01218 0.00000 0.00521 0.00472 1.35677 A17 2.03636 -0.00035 0.00000 0.00188 0.00176 2.03811 A18 1.89639 0.00391 0.00000 0.00919 0.00918 1.90557 A19 1.57164 0.01119 0.00000 -0.00985 -0.00994 1.56170 A20 2.34610 -0.00381 0.00000 -0.01479 -0.01551 2.33059 A21 1.42221 0.01128 0.00000 0.04264 0.04370 1.46590 A22 1.80851 -0.01883 0.00000 -0.00240 -0.00280 1.80571 A23 1.59421 0.01150 0.00000 0.00045 0.00017 1.59438 A24 1.49371 0.01356 0.00000 0.03495 0.03389 1.52760 A25 1.97612 -0.01150 0.00000 -0.02965 -0.02889 1.94723 A26 2.19364 -0.00132 0.00000 0.00829 0.00874 2.20238 A27 2.04310 -0.00157 0.00000 -0.00416 -0.00459 2.03850 A28 1.98500 -0.00274 0.00000 -0.00615 -0.00601 1.97900 A29 2.04891 -0.00460 0.00000 -0.00561 -0.00579 2.04312 A30 2.11218 -0.00228 0.00000 -0.00912 -0.00914 2.10304 A31 2.10995 0.00566 0.00000 0.01576 0.01587 2.12582 A32 2.05662 0.00279 0.00000 0.00032 -0.00081 2.05581 A33 2.11914 0.00337 0.00000 0.01365 0.01199 2.13113 A34 2.09538 -0.00831 0.00000 -0.02471 -0.02442 2.07096 A35 1.48235 0.01130 0.00000 0.00490 0.00505 1.48740 A36 1.65482 0.01522 0.00000 0.05383 0.05301 1.70783 A37 1.89221 -0.01206 0.00000 -0.03815 -0.03785 1.85437 A38 2.14681 -0.00187 0.00000 -0.00813 -0.00826 2.13855 A39 2.10820 -0.00341 0.00000 -0.01007 -0.01059 2.09761 A40 1.97600 -0.00002 0.00000 0.01013 0.01057 1.98657 A41 1.98234 -0.00680 0.00000 -0.01348 -0.01451 1.96783 A42 1.91747 -0.00043 0.00000 0.00739 0.00771 1.92517 A43 1.87856 0.00376 0.00000 -0.00408 -0.00366 1.87489 A44 1.89110 0.00166 0.00000 0.00546 0.00572 1.89682 A45 1.91572 0.00410 0.00000 0.01566 0.01599 1.93172 A46 1.87592 -0.00210 0.00000 -0.01098 -0.01118 1.86475 A47 1.95035 -0.00078 0.00000 -0.01541 -0.01634 1.93401 A48 1.91684 0.00179 0.00000 0.01944 0.02032 1.93717 A49 1.90052 -0.00444 0.00000 -0.01358 -0.01565 1.88487 A50 1.93103 0.00180 0.00000 0.03090 0.03061 1.96164 A51 1.90297 -0.00054 0.00000 -0.01853 -0.01726 1.88571 A52 1.85959 0.00218 0.00000 -0.00330 -0.00315 1.85644 A53 1.35427 0.01931 0.00000 0.06261 0.06298 1.41724 A54 1.76985 0.01621 0.00000 0.04508 0.04298 1.81283 A55 1.89805 -0.00379 0.00000 -0.01797 -0.01732 1.88074 D1 -3.06767 0.00117 0.00000 -0.00173 -0.00200 -3.06967 D2 0.04860 0.00530 0.00000 0.03591 0.03597 0.08457 D3 3.08204 -0.00414 0.00000 -0.07548 -0.07611 3.00593 D4 0.02589 -0.00144 0.00000 -0.03798 -0.03798 -0.01208 D5 -1.79636 0.01425 0.00000 -0.03280 -0.03227 -1.82863 D6 -0.10588 -0.00634 0.00000 -0.01840 -0.01871 -0.12459 D7 1.87651 -0.01094 0.00000 -0.04597 -0.04601 1.83050 D8 -2.94420 0.00653 0.00000 -0.06405 -0.06528 -3.00947 D9 3.00419 -0.00119 0.00000 0.02842 0.02857 3.03276 D10 -1.29660 -0.00579 0.00000 0.00085 0.00126 -1.29534 D11 0.16588 0.01168 0.00000 -0.01723 -0.01800 0.14788 D12 0.11599 0.00483 0.00000 -0.00487 -0.00448 0.11150 D13 1.84918 0.01271 0.00000 -0.01256 -0.01229 1.83689 D14 -2.83979 0.01994 0.00000 -0.02129 -0.02105 -2.86085 D15 -1.72328 -0.00946 0.00000 -0.00440 -0.00410 -1.72738 D16 0.00991 -0.00158 0.00000 -0.01209 -0.01191 -0.00200 D17 1.60413 0.00565 0.00000 -0.02083 -0.02068 1.58345 D18 2.92911 -0.00690 0.00000 0.05726 0.05680 2.98591 D19 -1.62089 0.00098 0.00000 0.04957 0.04899 -1.57189 D20 -0.02667 0.00822 0.00000 0.04083 0.04023 0.01356 D21 -0.89258 -0.00175 0.00000 0.01707 0.01742 -0.87516 D22 -3.08633 0.00083 0.00000 0.00971 0.00917 -3.07716 D23 1.20787 -0.00085 0.00000 0.00438 0.00473 1.21260 D24 1.03304 -0.00034 0.00000 0.01995 0.01998 1.05303 D25 -1.16070 0.00225 0.00000 0.01259 0.01173 -1.14898 D26 3.13349 0.00057 0.00000 0.00726 0.00729 3.14078 D27 -3.01895 -0.00452 0.00000 -0.01144 -0.01143 -3.03038 D28 1.07049 -0.00194 0.00000 -0.01880 -0.01968 1.05080 D29 -0.91851 -0.00362 0.00000 -0.02413 -0.02412 -0.94262 D30 -2.80952 0.00391 0.00000 0.02684 0.02868 -2.78083 D31 0.70941 0.01896 0.00000 -0.03863 -0.03657 0.67284 D32 -0.09222 -0.00222 0.00000 0.02712 0.02691 -0.06531 D33 -3.12683 0.00077 0.00000 0.07249 0.07231 -3.05453 D34 1.56139 0.00428 0.00000 0.01802 0.01751 1.57890 D35 -2.06481 0.00598 0.00000 0.05207 0.05090 -2.01392 D36 1.18376 0.00897 0.00000 0.09743 0.09630 1.28006 D37 2.88056 -0.01626 0.00000 0.04295 0.04282 2.92338 D38 -0.15405 -0.01326 0.00000 0.08832 0.08822 -0.06583 D39 -1.74902 -0.00976 0.00000 0.03385 0.03342 -1.71560 D40 -1.08166 0.00399 0.00000 0.00218 0.00176 -1.07990 D41 1.06110 0.00182 0.00000 -0.00853 -0.00784 1.05326 D42 3.09307 0.00496 0.00000 0.01483 0.01447 3.10754 D43 0.81364 0.00219 0.00000 -0.01226 -0.01279 0.80085 D44 2.95640 0.00001 0.00000 -0.02298 -0.02239 2.93402 D45 -1.29482 0.00316 0.00000 0.00038 -0.00007 -1.29489 D46 2.96043 0.00074 0.00000 -0.00951 -0.00986 2.95057 D47 -1.18000 -0.00143 0.00000 -0.02022 -0.01946 -1.19946 D48 0.85197 0.00172 0.00000 0.00314 0.00286 0.85483 D49 1.66059 -0.00223 0.00000 -0.01006 -0.01086 1.64973 D50 -2.58077 -0.00531 0.00000 -0.00971 -0.01068 -2.59146 D51 -0.24580 -0.00753 0.00000 -0.01681 -0.01758 -0.26338 D52 -1.04961 -0.00410 0.00000 -0.05466 -0.05368 -1.10329 D53 1.92661 -0.01175 0.00000 -0.04616 -0.04569 1.88092 D54 0.44308 0.02090 0.00000 -0.01156 -0.01186 0.43123 D55 -2.86388 0.01325 0.00000 -0.00306 -0.00387 -2.86775 D56 -3.09264 0.00295 0.00000 -0.01936 -0.01915 -3.11180 D57 -0.11642 -0.00470 0.00000 -0.01086 -0.01117 -0.12759 D58 1.43361 0.00627 0.00000 0.05973 0.05941 1.49302 D59 -2.69971 0.00931 0.00000 0.10246 0.10197 -2.59774 D60 -0.66956 0.01039 0.00000 0.10162 0.10040 -0.56916 D61 -0.11062 -0.01782 0.00000 0.03479 0.03523 -0.07539 D62 2.03924 -0.01478 0.00000 0.07752 0.07779 2.11703 D63 -2.21380 -0.01370 0.00000 0.07669 0.07622 -2.13758 D64 -2.86937 -0.00060 0.00000 0.04211 0.04218 -2.82719 D65 -0.71951 0.00243 0.00000 0.08484 0.08474 -0.63477 D66 1.31064 0.00352 0.00000 0.08401 0.08317 1.39381 D67 -0.21954 -0.00169 0.00000 0.02262 0.02241 -0.19713 D68 2.75597 -0.01723 0.00000 -0.05330 -0.05459 2.70139 D69 3.08720 0.00674 0.00000 0.01662 0.01684 3.10405 D70 -0.22047 -0.00880 0.00000 -0.05930 -0.06015 -0.28062 D71 1.30843 0.00760 0.00000 0.00651 0.00571 1.31414 D72 -0.30525 -0.01799 0.00000 -0.06142 -0.06090 -0.36614 D73 -3.08208 -0.00009 0.00000 -0.03620 -0.03635 -3.11843 D74 -1.66943 0.02178 0.00000 0.07760 0.07647 -1.59296 D75 3.00008 -0.00381 0.00000 0.00967 0.00986 3.00994 D76 0.22324 0.01409 0.00000 0.03488 0.03440 0.25765 D77 -1.74208 0.00631 0.00000 0.07008 0.07018 -1.67190 D78 1.22979 -0.00850 0.00000 -0.00505 -0.00521 1.22459 D79 -0.90145 -0.00481 0.00000 0.04484 0.04558 -0.85587 D80 1.21966 -0.00769 0.00000 0.04798 0.04851 1.26817 D81 -3.02597 -0.00830 0.00000 0.03657 0.03724 -2.98873 D82 0.61832 0.01842 0.00000 0.08504 0.08481 0.70313 D83 2.73943 0.01554 0.00000 0.08819 0.08774 2.82717 D84 -1.50620 0.01493 0.00000 0.07678 0.07648 -1.42972 D85 -2.86322 0.00112 0.00000 0.05803 0.05796 -2.80527 D86 -0.74212 -0.00176 0.00000 0.06117 0.06089 -0.68123 D87 1.29544 -0.00237 0.00000 0.04976 0.04962 1.34506 D88 -0.37448 0.00013 0.00000 -0.06307 -0.06261 -0.43708 D89 -2.51627 -0.00291 0.00000 -0.09936 -0.09945 -2.61572 D90 1.72727 -0.00628 0.00000 -0.10214 -0.10268 1.62459 D91 -2.51023 0.00403 0.00000 -0.06748 -0.06686 -2.57708 D92 1.63117 0.00099 0.00000 -0.10376 -0.10370 1.52747 D93 -0.40848 -0.00237 0.00000 -0.10654 -0.10693 -0.51541 D94 1.72922 0.00331 0.00000 -0.06615 -0.06575 1.66347 D95 -0.41258 0.00027 0.00000 -0.10243 -0.10259 -0.51517 D96 -2.45222 -0.00309 0.00000 -0.10522 -0.10582 -2.55804 D97 0.15104 -0.00063 0.00000 -0.09150 -0.09279 0.05825 D98 -1.98106 0.00343 0.00000 -0.05263 -0.05356 -2.03463 D99 2.21755 0.00036 0.00000 -0.07749 -0.07875 2.13879 D100 0.91291 -0.00855 0.00000 0.10050 0.10157 1.01448 Item Value Threshold Converged? Maximum Force 0.068118 0.000450 NO RMS Force 0.011010 0.000300 NO Maximum Displacement 0.211861 0.001800 NO RMS Displacement 0.043482 0.001200 NO Predicted change in Energy=-2.744552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.137972 -7.069848 0.862427 2 8 0 -3.205292 -6.897461 0.017545 3 8 0 0.982340 -6.742941 1.477881 4 6 0 -0.079414 -6.212180 1.198601 5 6 0 -0.548564 -4.798782 1.142762 6 6 0 -1.894609 -4.837268 0.589579 7 6 0 -2.247805 -6.295869 0.480184 8 6 0 -0.680578 -4.466272 2.979174 9 6 0 -1.445401 -5.665058 3.175739 10 6 0 -2.660719 -5.734708 2.557911 11 6 0 -3.183390 -4.536650 1.977848 12 6 0 -2.719959 -3.165261 2.395440 13 6 0 -1.234181 -3.097895 2.624819 14 1 0 0.313939 -4.426400 3.456935 15 1 0 -0.998239 -6.536207 3.673169 16 1 0 -3.138630 -6.711579 2.293984 17 1 0 -4.172600 -4.542983 1.487647 18 1 0 -2.998439 -2.405804 1.616395 19 1 0 -0.956050 -2.339097 3.400919 20 1 0 -0.734544 -2.754387 1.639154 21 1 0 -3.279430 -2.891387 3.332337 22 1 0 0.113944 -3.914091 1.245870 23 1 0 -2.515051 -4.039240 0.162775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.239945 0.000000 3 O 2.231899 4.437648 0.000000 4 C 1.403264 3.411102 1.219437 0.000000 5 C 2.362991 3.567740 2.497143 1.490272 0.000000 6 C 2.373048 2.507890 3.563355 2.357164 1.455792 7 C 1.406017 1.221773 3.410148 2.285836 2.359598 8 C 3.386508 4.588694 3.194120 2.565158 1.870936 9 C 2.723850 3.819715 3.152536 2.464617 2.384900 10 C 2.641216 2.846403 3.931269 2.956153 2.709207 11 C 3.441655 3.068663 4.740358 3.612381 2.776399 12 C 4.483147 4.451882 5.229601 4.205783 2.992081 13 C 4.346457 5.011972 4.417555 3.614741 2.357877 14 H 3.978358 5.506408 3.119259 2.905823 2.497594 15 H 2.864362 4.285461 2.963903 2.659459 3.102227 16 H 2.486030 2.284988 4.201119 3.287562 3.419437 17 H 3.998114 2.939464 5.604758 4.429891 3.649386 18 H 5.077707 4.772221 5.888679 4.814951 3.457247 19 H 5.371875 6.106144 5.181629 4.540867 3.363833 20 H 4.403323 5.089133 4.345372 3.546775 2.112000 21 H 5.305265 5.200190 6.036237 5.081397 3.986230 22 H 3.416595 4.628888 2.968221 2.306693 1.110057 23 H 3.401535 2.943969 4.612075 3.424460 2.324726 6 7 8 9 10 6 C 0.000000 7 C 1.504737 0.000000 8 C 2.705859 3.471107 0.000000 9 C 2.752316 2.882324 1.435507 0.000000 10 C 2.294919 2.191426 2.389007 1.365123 0.000000 11 C 1.917973 2.492623 2.696605 2.393502 1.430035 12 C 2.595755 3.700249 2.488463 2.912447 2.575260 13 C 2.757496 3.981700 1.518058 2.634094 2.998711 14 H 3.642557 4.349540 1.104042 2.169936 3.371722 15 H 3.632960 3.437199 2.206166 1.098313 2.156396 16 H 2.822344 2.063069 3.398958 2.177091 1.119077 17 H 2.466247 2.791492 3.797994 3.397988 2.202602 18 H 2.860910 4.121533 3.387502 3.932710 3.475932 19 H 3.876259 5.084818 2.186007 3.369301 3.891881 20 H 2.604947 4.021849 2.174653 3.367256 3.665593 21 H 3.636881 4.559554 3.059252 3.328879 3.011148 22 H 2.305918 3.440495 1.985072 3.036748 3.568592 23 H 1.097250 2.294459 3.388178 3.586835 2.938112 11 12 13 14 15 11 C 0.000000 12 C 1.506606 0.000000 13 C 2.507589 1.504888 0.000000 14 H 3.798837 3.452793 2.203183 0.000000 15 H 3.412803 3.995020 3.602318 2.493964 0.000000 16 H 2.198240 3.572387 4.098181 4.300550 2.552290 17 H 1.104026 2.198266 3.466374 4.901094 4.338896 18 H 2.169184 1.123048 2.146745 4.294442 5.029050 19 H 3.437356 2.192011 1.120475 2.443940 4.206142 20 H 3.047626 2.163945 1.157225 2.683145 4.302198 21 H 2.133250 1.125074 2.173999 3.909487 4.313318 22 H 3.434499 3.148533 2.094067 2.278435 3.742222 23 H 1.997144 2.406370 2.930600 4.359422 4.567103 16 17 18 19 20 16 H 0.000000 17 H 2.534183 0.000000 18 H 4.361018 2.441877 0.000000 19 H 5.010745 4.343262 2.712992 0.000000 20 H 4.676302 3.878435 2.290687 1.823553 0.000000 21 H 3.961297 2.632186 1.805326 2.389105 3.059752 22 H 4.416301 4.339173 3.478382 2.875714 1.489804 23 H 3.474521 2.180943 2.239372 3.975745 2.645892 21 22 23 21 H 0.000000 22 H 4.112694 0.000000 23 H 3.456583 2.846115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.966718 0.120461 0.130807 2 8 0 -1.607641 2.315502 -0.134181 3 8 0 -2.014820 -2.102794 -0.059439 4 6 0 -1.385088 -1.084688 -0.291654 5 6 0 -0.070634 -0.803024 -0.934917 6 6 0 0.033114 0.645700 -1.033734 7 6 0 -1.160857 1.190116 -0.297338 8 6 0 1.054467 -1.376838 0.445405 9 6 0 0.332145 -0.592166 1.406248 10 6 0 0.344189 0.762372 1.237009 11 6 0 1.260313 1.307023 0.283556 12 6 0 2.483728 0.561178 -0.182095 13 6 0 2.223548 -0.904915 -0.400193 14 1 0 1.017809 -2.473259 0.569603 15 1 0 -0.319767 -1.077351 2.145098 16 1 0 -0.471002 1.418563 1.633507 17 1 0 1.318669 2.398870 0.130790 18 1 0 2.869499 1.004306 -1.139202 19 1 0 3.132994 -1.532234 -0.213536 20 1 0 1.944707 -1.057824 -1.512864 21 1 0 3.285227 0.711448 0.593024 22 1 0 0.543486 -1.561507 -1.463865 23 1 0 0.702275 1.275090 -1.633774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3195649 1.0068521 0.7171693 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 482.7198288505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.002784 -0.010457 0.001733 Ang= -1.26 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) = 0.351017249386E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0007 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 8 0.001357153 -0.007474625 -0.005984163 2 8 -0.004588015 -0.004063392 -0.002251352 3 8 0.003512911 -0.002836424 0.001459667 4 6 0.007157184 0.002103857 -0.018355423 5 6 0.016936848 -0.006705754 0.018201237 6 6 -0.027583485 0.004413289 0.012747320 7 6 0.027545119 0.001463121 -0.066518362 8 6 -0.002642243 0.000548162 -0.025092492 9 6 -0.015663679 0.006795495 0.032580442 10 6 -0.028743192 -0.004329315 0.062986031 11 6 0.023373487 0.009456762 -0.015622097 12 6 -0.015572447 -0.002712821 0.013235885 13 6 -0.005500627 0.008127482 0.023339627 14 1 0.002126476 -0.001807659 -0.001750700 15 1 0.002316183 0.000513149 0.000010664 16 1 -0.006982794 0.006020336 0.024454773 17 1 -0.001540285 -0.004075896 0.001854884 18 1 -0.002628578 -0.001243519 -0.000252935 19 1 -0.003236112 -0.001633741 0.000820735 20 1 -0.012431246 0.018120593 0.021242567 21 1 0.001066074 0.000933931 0.000739575 22 1 0.022082936 -0.019998929 -0.046250594 23 1 0.019638332 -0.001614100 -0.031595292 ------------------------------------------------------------------- Cartesian Forces: Max 0.066518362 RMS 0.017931012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055269906 RMS 0.008103830 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 --- -0.01511 0.00983 0.01106 0.01544 0.01735 Eigenvalues --- 0.01954 0.02054 0.02340 0.02513 0.02631 Eigenvalues --- 0.03089 0.03180 0.03499 0.03759 0.04509 Eigenvalues --- 0.04761 0.05044 0.05076 0.05345 0.05843 Eigenvalues --- 0.06318 0.06468 0.07201 0.07759 0.08279 Eigenvalues --- 0.08496 0.08883 0.09372 0.09934 0.10899 Eigenvalues --- 0.11566 0.13605 0.14293 0.15706 0.15875 Eigenvalues --- 0.16856 0.18091 0.19054 0.21018 0.23440 Eigenvalues --- 0.25005 0.26370 0.26839 0.28398 0.30196 Eigenvalues --- 0.30451 0.31280 0.31315 0.31428 0.31435 Eigenvalues --- 0.31962 0.32679 0.32685 0.32829 0.33022 Eigenvalues --- 0.34044 0.34841 0.36463 0.41903 0.42534 Eigenvalues --- 0.48733 0.96250 0.967701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 R7 R10 D100 D31 1 0.28488 0.21568 0.20721 0.20367 -0.19681 D61 D62 D14 D63 D17 1 0.18538 0.18269 -0.17493 0.17284 -0.17270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00193 0.02322 -0.02780 -0.01511 2 R2 0.00217 0.02950 0.00619 0.00983 3 R3 0.00226 0.01258 -0.01484 0.01106 4 R4 0.00144 0.00631 0.00875 0.01544 5 R5 -0.00242 0.01410 0.01006 0.01735 6 R6 0.08580 -0.02601 -0.01230 0.01954 7 R7 0.10018 0.21568 0.00564 0.02054 8 R8 0.01585 0.00013 -0.00920 0.02340 9 R9 0.00741 0.01131 0.00014 0.02513 10 R10 0.10936 0.20721 -0.00179 0.02631 11 R11 0.00619 -0.00863 0.00835 0.03089 12 R12 0.61438 -0.06880 -0.00229 0.03180 13 R13 0.04757 -0.02798 -0.00500 0.03499 14 R14 0.01742 -0.00108 0.00344 0.03759 15 R15 0.00354 0.00273 -0.01964 0.04509 16 R16 -0.05239 0.04342 0.02870 0.04761 17 R17 -0.00126 0.00471 -0.00379 0.05044 18 R18 0.02668 -0.03161 0.00530 0.05076 19 R19 -0.00404 0.01794 -0.00574 0.05345 20 R20 0.00930 -0.00322 -0.00470 0.05843 21 R21 0.00353 0.00115 0.00989 0.06318 22 R22 -0.00808 0.00894 -0.00101 0.06468 23 R23 -0.00065 0.00092 -0.00534 0.07201 24 R24 -0.00119 0.00389 0.00408 0.07759 25 R25 -0.00155 -0.00566 0.00559 0.08279 26 R26 0.00006 0.00794 0.00093 0.08496 27 R27 0.33365 -0.11179 0.01647 0.08883 28 A1 0.00993 -0.00414 -0.00630 0.09372 29 A2 -0.00226 -0.00052 0.00593 0.09934 30 A3 0.00590 -0.00701 -0.00544 0.10899 31 A4 -0.00360 0.00742 0.00033 0.11566 32 A5 -0.00763 0.00978 0.00002 0.13605 33 A6 0.09672 0.00704 -0.00821 0.14293 34 A7 -0.00180 0.01831 0.00827 0.15706 35 A8 -0.03468 -0.03627 0.02093 0.15875 36 A9 -0.01984 0.00509 0.02784 0.16856 37 A10 0.04331 -0.08102 0.00181 0.18091 38 A11 -0.01760 0.01049 0.02110 0.19054 39 A12 -0.03902 0.02119 0.05731 0.21018 40 A13 -0.00910 0.01411 0.01171 0.23440 41 A14 0.09047 -0.02659 0.00021 0.25005 42 A15 0.00705 0.00177 -0.01020 0.26370 43 A16 0.06420 -0.13325 -0.01207 0.26839 44 A17 -0.00647 0.00276 0.00660 0.28398 45 A18 0.00856 -0.00849 -0.00421 0.30196 46 A19 0.06433 -0.00026 0.00012 0.30451 47 A20 -0.00424 -0.01001 -0.00532 0.31280 48 A21 0.09197 0.07320 0.00391 0.31315 49 A22 -0.13650 0.02661 0.00020 0.31428 50 A23 0.09073 -0.03931 0.00001 0.31435 51 A24 0.07597 -0.05054 -0.00283 0.31962 52 A25 -0.04349 0.00624 0.00041 0.32679 53 A26 -0.01312 0.01076 -0.00016 0.32685 54 A27 -0.02673 0.00966 -0.00005 0.32829 55 A28 -0.01032 0.01288 -0.00273 0.33022 56 A29 -0.01904 0.01098 -0.00138 0.34044 57 A30 -0.00765 0.00485 -0.01102 0.34841 58 A31 0.02168 -0.00937 -0.01526 0.36463 59 A32 -0.01241 0.00537 -0.00527 0.41903 60 A33 0.02468 -0.02778 -0.00342 0.42534 61 A34 -0.02547 0.03292 0.04861 0.48733 62 A35 0.09864 -0.05986 0.00276 0.96250 63 A36 0.06843 -0.02165 0.01209 0.96770 64 A37 -0.03535 -0.03000 0.000001000.00000 65 A38 -0.01981 0.00253 0.000001000.00000 66 A39 -0.01705 0.03228 0.000001000.00000 67 A40 -0.01355 0.00687 0.000001000.00000 68 A41 -0.02119 0.00837 0.000001000.00000 69 A42 0.00107 0.02471 0.000001000.00000 70 A43 0.01220 -0.02495 0.000001000.00000 71 A44 -0.00014 0.01162 0.000001000.00000 72 A45 0.00812 -0.02033 0.000001000.00000 73 A46 0.00121 -0.00005 0.000001000.00000 74 A47 -0.01250 -0.01177 0.000001000.00000 75 A48 0.00569 -0.00215 0.000001000.00000 76 A49 0.00034 0.02613 0.000001000.00000 77 A50 0.01280 0.00588 0.000001000.00000 78 A51 -0.00813 0.00285 0.000001000.00000 79 A52 0.00155 -0.01994 0.000001000.00000 80 A53 0.02984 0.01380 0.000001000.00000 81 A54 0.03135 -0.00627 0.000001000.00000 82 A55 -0.02262 -0.00468 0.000001000.00000 83 D1 0.01587 -0.02308 0.000001000.00000 84 D2 0.01300 -0.01498 0.000001000.00000 85 D3 -0.02525 -0.09460 0.000001000.00000 86 D4 -0.01012 0.01471 0.000001000.00000 87 D5 0.11121 -0.01278 0.000001000.00000 88 D6 -0.00787 0.00752 0.000001000.00000 89 D7 -0.01097 -0.02621 0.000001000.00000 90 D8 0.10622 -0.11854 0.000001000.00000 91 D9 -0.01148 0.01773 0.000001000.00000 92 D10 -0.01458 -0.01600 0.000001000.00000 93 D11 0.10261 -0.10833 0.000001000.00000 94 D12 0.00083 0.00226 0.000001000.00000 95 D13 0.08137 -0.01590 0.000001000.00000 96 D14 0.13224 -0.17493 0.000001000.00000 97 D15 -0.09101 0.00449 0.000001000.00000 98 D16 -0.01047 -0.01367 0.000001000.00000 99 D17 0.04040 -0.17270 0.000001000.00000 100 D18 -0.11432 0.13608 0.000001000.00000 101 D19 -0.03378 0.11792 0.000001000.00000 102 D20 0.01709 -0.04111 0.000001000.00000 103 D21 -0.02519 0.01268 0.000001000.00000 104 D22 -0.00859 0.00036 0.000001000.00000 105 D23 -0.02319 0.00652 0.000001000.00000 106 D24 -0.00396 0.01575 0.000001000.00000 107 D25 0.01264 0.00343 0.000001000.00000 108 D26 -0.00196 0.00959 0.000001000.00000 109 D27 -0.01332 -0.00037 0.000001000.00000 110 D28 0.00328 -0.01268 0.000001000.00000 111 D29 -0.01132 -0.00652 0.000001000.00000 112 D30 -0.01845 -0.04221 0.000001000.00000 113 D31 0.11759 -0.19681 0.000001000.00000 114 D32 0.00601 -0.01009 0.000001000.00000 115 D33 0.02460 0.12339 0.000001000.00000 116 D34 0.02849 -0.00288 0.000001000.00000 117 D35 0.02086 -0.02554 0.000001000.00000 118 D36 0.03945 0.10794 0.000001000.00000 119 D37 -0.11441 0.15140 0.000001000.00000 120 D38 -0.09582 0.28488 0.000001000.00000 121 D39 -0.09193 0.15860 0.000001000.00000 122 D40 0.02175 -0.00339 0.000001000.00000 123 D41 0.01182 -0.00718 0.000001000.00000 124 D42 0.01366 -0.01767 0.000001000.00000 125 D43 0.03227 0.00086 0.000001000.00000 126 D44 0.02234 -0.00293 0.000001000.00000 127 D45 0.02418 -0.01342 0.000001000.00000 128 D46 0.01327 0.02024 0.000001000.00000 129 D47 0.00334 0.01645 0.000001000.00000 130 D48 0.00518 0.00596 0.000001000.00000 131 D49 -0.01934 0.04636 0.000001000.00000 132 D50 -0.03964 0.04450 0.000001000.00000 133 D51 -0.03398 0.05317 0.000001000.00000 134 D52 0.00234 -0.02828 0.000001000.00000 135 D53 -0.03063 0.01593 0.000001000.00000 136 D54 0.16284 -0.11967 0.000001000.00000 137 D55 0.12988 -0.07546 0.000001000.00000 138 D56 0.00779 -0.01564 0.000001000.00000 139 D57 -0.02517 0.02856 0.000001000.00000 140 D58 0.00428 0.09919 0.000001000.00000 141 D59 0.01588 0.09650 0.000001000.00000 142 D60 0.02109 0.08665 0.000001000.00000 143 D61 -0.16438 0.18538 0.000001000.00000 144 D62 -0.15278 0.18269 0.000001000.00000 145 D63 -0.14758 0.17284 0.000001000.00000 146 D64 -0.01061 0.08499 0.000001000.00000 147 D65 0.00099 0.08230 0.000001000.00000 148 D66 0.00619 0.07245 0.000001000.00000 149 D67 0.00972 -0.03415 0.000001000.00000 150 D68 -0.05642 0.02031 0.000001000.00000 151 D69 0.04604 -0.08038 0.000001000.00000 152 D70 -0.02010 -0.02592 0.000001000.00000 153 D71 -0.01182 0.03972 0.000001000.00000 154 D72 -0.15566 0.10330 0.000001000.00000 155 D73 0.00315 -0.02727 0.000001000.00000 156 D74 0.04487 -0.00427 0.000001000.00000 157 D75 -0.09897 0.05931 0.000001000.00000 158 D76 0.05984 -0.07126 0.000001000.00000 159 D77 0.00506 -0.00585 0.000001000.00000 160 D78 -0.05981 0.04529 0.000001000.00000 161 D79 -0.01717 0.06288 0.000001000.00000 162 D80 -0.03128 0.10147 0.000001000.00000 163 D81 -0.02237 0.10041 0.000001000.00000 164 D82 0.14149 -0.02200 0.000001000.00000 165 D83 0.12738 0.01660 0.000001000.00000 166 D84 0.13629 0.01553 0.000001000.00000 167 D85 -0.00875 0.10633 0.000001000.00000 168 D86 -0.02286 0.14492 0.000001000.00000 169 D87 -0.01395 0.14386 0.000001000.00000 170 D88 0.02121 -0.10941 0.000001000.00000 171 D89 0.01370 -0.10197 0.000001000.00000 172 D90 0.00954 -0.08271 0.000001000.00000 173 D91 0.03413 -0.15481 0.000001000.00000 174 D92 0.02663 -0.14737 0.000001000.00000 175 D93 0.02246 -0.12811 0.000001000.00000 176 D94 0.02810 -0.15004 0.000001000.00000 177 D95 0.02060 -0.14261 0.000001000.00000 178 D96 0.01644 -0.12334 0.000001000.00000 179 D97 0.01019 -0.10030 0.000001000.00000 180 D98 0.02948 -0.10257 0.000001000.00000 181 D99 0.01787 -0.09997 0.000001000.00000 182 D100 -0.07818 0.20367 0.000001000.00000 RFO step: Lambda0=2.124950978D-02 Lambda=-5.53206102D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.04026959 RMS(Int)= 0.00092387 Iteration 2 RMS(Cart)= 0.00094171 RMS(Int)= 0.00038912 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00038912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65179 0.00609 0.00000 0.01490 0.01505 2.66683 R2 2.65699 0.00461 0.00000 0.00954 0.00964 2.66662 R3 2.30882 0.00645 0.00000 0.00418 0.00418 2.31299 R4 2.30440 0.00463 0.00000 0.00555 0.00555 2.30996 R5 2.81621 0.00638 0.00000 -0.00078 -0.00081 2.81539 R6 2.75105 0.01049 0.00000 -0.00871 -0.00844 2.74261 R7 3.53556 0.03423 0.00000 0.14938 0.14907 3.68462 R8 2.09770 0.00087 0.00000 -0.01039 -0.01015 2.08755 R9 2.84354 0.00573 0.00000 -0.00683 -0.00660 2.83694 R10 3.62444 0.03104 0.00000 0.16352 0.16295 3.78739 R11 2.07350 0.00001 0.00000 -0.00834 -0.00834 2.06516 R12 3.89864 0.05527 0.00000 0.13252 0.13317 4.03180 R13 2.71272 0.00659 0.00000 -0.01005 -0.01014 2.70258 R14 2.86871 -0.00226 0.00000 -0.01112 -0.01154 2.85717 R15 2.08634 0.00109 0.00000 0.00286 0.00286 2.08920 R16 2.57971 -0.00194 0.00000 0.02001 0.01967 2.59938 R17 2.07551 0.00054 0.00000 0.00174 0.00174 2.07725 R18 2.70237 0.00284 0.00000 -0.01657 -0.01693 2.68544 R19 2.11475 -0.00456 0.00000 -0.00534 -0.00565 2.10910 R20 2.84707 -0.00226 0.00000 -0.01929 -0.01940 2.82768 R21 2.08631 0.00058 0.00000 0.00072 0.00072 2.08703 R22 2.84383 0.00304 0.00000 0.00788 0.00782 2.85164 R23 2.12225 -0.00001 0.00000 -0.00022 -0.00022 2.12204 R24 2.12608 0.00031 0.00000 0.00174 0.00174 2.12782 R25 2.11739 -0.00134 0.00000 -0.00642 -0.00642 2.11097 R26 2.18684 0.00142 0.00000 -0.00626 -0.00593 2.18091 R27 2.81532 0.03350 0.00000 0.07691 0.07757 2.89290 A1 1.90089 -0.00045 0.00000 -0.00414 -0.00404 1.89684 A2 2.03270 -0.00126 0.00000 -0.00208 -0.00205 2.03065 A3 1.91051 0.00050 0.00000 -0.00588 -0.00596 1.90455 A4 2.33989 0.00073 0.00000 0.00796 0.00800 2.34789 A5 1.85484 -0.00086 0.00000 0.00679 0.00677 1.86161 A6 1.72540 0.01074 0.00000 0.01361 0.01376 1.73916 A7 2.17063 0.00155 0.00000 0.01378 0.01395 2.18458 A8 1.88855 -0.00599 0.00000 -0.02948 -0.02935 1.85920 A9 2.22458 -0.00336 0.00000 -0.01110 -0.01194 2.21264 A10 1.37892 0.00501 0.00000 -0.01572 -0.01625 1.36267 A11 1.84448 -0.00147 0.00000 0.00321 0.00316 1.84764 A12 1.91996 -0.00409 0.00000 0.00870 0.00887 1.92883 A13 2.28023 -0.00164 0.00000 -0.00514 -0.00530 2.27493 A14 1.61765 0.00724 0.00000 -0.00116 -0.00091 1.61673 A15 2.14599 0.00126 0.00000 0.00755 0.00711 2.15310 A16 1.35677 0.00754 0.00000 -0.03448 -0.03475 1.32201 A17 2.03811 -0.00154 0.00000 -0.00325 -0.00342 2.03469 A18 1.90557 0.00178 0.00000 0.00098 0.00070 1.90627 A19 1.56170 0.00804 0.00000 -0.00673 -0.00631 1.55539 A20 2.33059 -0.00033 0.00000 -0.00206 -0.00217 2.32842 A21 1.46590 0.00809 0.00000 0.05049 0.05025 1.51615 A22 1.80571 -0.01474 0.00000 -0.01992 -0.01979 1.78592 A23 1.59438 0.00997 0.00000 0.00866 0.00895 1.60333 A24 1.52760 0.00611 0.00000 -0.00190 -0.00263 1.52497 A25 1.94723 -0.00689 0.00000 -0.01945 -0.01902 1.92821 A26 2.20238 -0.00319 0.00000 -0.01450 -0.01448 2.18789 A27 2.03850 -0.00114 0.00000 0.00272 0.00249 2.04099 A28 1.97900 0.00024 0.00000 0.01476 0.01504 1.99404 A29 2.04312 -0.00295 0.00000 0.00630 0.00619 2.04931 A30 2.10304 -0.00141 0.00000 -0.00952 -0.00949 2.09355 A31 2.12582 0.00336 0.00000 0.00400 0.00406 2.12988 A32 2.05581 0.00086 0.00000 0.00069 0.00031 2.05612 A33 2.13113 0.00259 0.00000 -0.00095 -0.00105 2.13008 A34 2.07096 -0.00589 0.00000 -0.00624 -0.00625 2.06471 A35 1.48740 0.00940 0.00000 0.00532 0.00543 1.49283 A36 1.70783 0.00748 0.00000 0.01289 0.01253 1.72036 A37 1.85437 -0.00708 0.00000 -0.03387 -0.03377 1.82059 A38 2.13855 -0.00307 0.00000 -0.01940 -0.01934 2.11920 A39 2.09761 -0.00160 0.00000 0.01180 0.01181 2.10942 A40 1.98657 0.00074 0.00000 0.01198 0.01207 1.99864 A41 1.96783 -0.00296 0.00000 -0.00416 -0.00525 1.96258 A42 1.92517 -0.00091 0.00000 0.01134 0.01122 1.93639 A43 1.87489 0.00200 0.00000 -0.01249 -0.01180 1.86310 A44 1.89682 0.00047 0.00000 0.00883 0.00942 1.90624 A45 1.93172 0.00217 0.00000 -0.00308 -0.00319 1.92853 A46 1.86475 -0.00065 0.00000 -0.00038 -0.00049 1.86426 A47 1.93401 0.00152 0.00000 -0.00056 -0.00125 1.93275 A48 1.93717 -0.00021 0.00000 0.00114 0.00148 1.93865 A49 1.88487 -0.00117 0.00000 0.01471 0.01408 1.89896 A50 1.96164 0.00079 0.00000 0.01164 0.01168 1.97332 A51 1.88571 -0.00233 0.00000 -0.01523 -0.01438 1.87133 A52 1.85644 0.00120 0.00000 -0.01243 -0.01235 1.84409 A53 1.41724 0.01329 0.00000 0.03063 0.03039 1.44764 A54 1.81283 0.01205 0.00000 0.01806 0.01603 1.82886 A55 1.88074 -0.00480 0.00000 -0.03919 -0.03848 1.84226 D1 -3.06967 0.00203 0.00000 0.01205 0.01196 -3.05771 D2 0.08457 0.00375 0.00000 0.01220 0.01225 0.09682 D3 3.00593 -0.00252 0.00000 -0.05229 -0.05237 2.95357 D4 -0.01208 -0.00189 0.00000 -0.02229 -0.02223 -0.03431 D5 -1.82863 0.01076 0.00000 0.00118 0.00097 -1.82766 D6 -0.12459 -0.00400 0.00000 0.00224 0.00205 -0.12254 D7 1.83050 -0.00666 0.00000 -0.02252 -0.02251 1.80799 D8 -3.00947 0.00672 0.00000 -0.03153 -0.03199 -3.04146 D9 3.03276 -0.00183 0.00000 0.00256 0.00255 3.03531 D10 -1.29534 -0.00449 0.00000 -0.02221 -0.02201 -1.31735 D11 0.14788 0.00888 0.00000 -0.03122 -0.03148 0.11639 D12 0.11150 0.00261 0.00000 -0.01441 -0.01426 0.09724 D13 1.83689 0.00870 0.00000 -0.01141 -0.01091 1.82598 D14 -2.86085 0.01489 0.00000 -0.05310 -0.05270 -2.91354 D15 -1.72738 -0.00674 0.00000 -0.02097 -0.02086 -1.74824 D16 -0.00200 -0.00064 0.00000 -0.01797 -0.01751 -0.01951 D17 1.58345 0.00554 0.00000 -0.05966 -0.05929 1.52416 D18 2.98591 -0.00757 0.00000 0.02572 0.02559 3.01150 D19 -1.57189 -0.00148 0.00000 0.02872 0.02894 -1.54295 D20 0.01356 0.00471 0.00000 -0.01297 -0.01284 0.00072 D21 -0.87516 -0.00265 0.00000 0.00335 0.00365 -0.87151 D22 -3.07716 0.00092 0.00000 0.01818 0.01847 -3.05869 D23 1.21260 -0.00097 0.00000 0.00551 0.00571 1.21831 D24 1.05303 -0.00093 0.00000 0.00780 0.00790 1.06092 D25 -1.14898 0.00264 0.00000 0.02263 0.02271 -1.12626 D26 3.14078 0.00075 0.00000 0.00996 0.00995 -3.13245 D27 -3.03038 -0.00313 0.00000 -0.00803 -0.00777 -3.03815 D28 1.05080 0.00044 0.00000 0.00680 0.00704 1.05785 D29 -0.94262 -0.00145 0.00000 -0.00587 -0.00571 -0.94834 D30 -2.78083 0.00319 0.00000 -0.00018 0.00131 -2.77952 D31 0.67284 0.01562 0.00000 -0.04507 -0.04347 0.62937 D32 -0.06531 -0.00057 0.00000 0.02324 0.02312 -0.04219 D33 -3.05453 0.00029 0.00000 0.06028 0.06036 -2.99416 D34 1.57890 0.00328 0.00000 0.00885 0.00923 1.58812 D35 -2.01392 0.00164 0.00000 0.01395 0.01357 -2.00035 D36 1.28006 0.00250 0.00000 0.05099 0.05081 1.33086 D37 2.92338 -0.01199 0.00000 0.05670 0.05671 2.98009 D38 -0.06583 -0.01113 0.00000 0.09374 0.09395 0.02812 D39 -1.71560 -0.00814 0.00000 0.04231 0.04281 -1.67278 D40 -1.07990 0.00284 0.00000 0.01600 0.01596 -1.06395 D41 1.05326 0.00069 0.00000 -0.00315 -0.00301 1.05025 D42 3.10754 0.00230 0.00000 0.00458 0.00447 3.11201 D43 0.80085 0.00346 0.00000 0.02044 0.02049 0.82134 D44 2.93402 0.00131 0.00000 0.00129 0.00152 2.93554 D45 -1.29489 0.00292 0.00000 0.00903 0.00900 -1.28588 D46 2.95057 0.00244 0.00000 0.03142 0.03155 2.98211 D47 -1.19946 0.00029 0.00000 0.01227 0.01257 -1.18688 D48 0.85483 0.00191 0.00000 0.02001 0.02006 0.87489 D49 1.64973 -0.00043 0.00000 0.01794 0.01793 1.66766 D50 -2.59146 -0.00349 0.00000 0.01227 0.01238 -2.57908 D51 -0.26338 -0.00317 0.00000 0.02013 0.02007 -0.24332 D52 -1.10329 0.00031 0.00000 -0.02101 -0.02049 -1.12378 D53 1.88092 -0.00639 0.00000 -0.01517 -0.01473 1.86619 D54 0.43123 0.01518 0.00000 -0.01698 -0.01733 0.41390 D55 -2.86775 0.00847 0.00000 -0.01115 -0.01157 -2.87932 D56 -3.11180 0.00286 0.00000 -0.00427 -0.00434 -3.11614 D57 -0.12759 -0.00384 0.00000 0.00157 0.00142 -0.12617 D58 1.49302 0.00315 0.00000 0.06073 0.06059 1.55362 D59 -2.59774 0.00516 0.00000 0.07633 0.07604 -2.52170 D60 -0.56916 0.00581 0.00000 0.07063 0.07027 -0.49889 D61 -0.07539 -0.01382 0.00000 0.05073 0.05083 -0.02456 D62 2.11703 -0.01181 0.00000 0.06633 0.06628 2.18330 D63 -2.13758 -0.01116 0.00000 0.06062 0.06051 -2.07707 D64 -2.82719 -0.00163 0.00000 0.04048 0.04040 -2.78680 D65 -0.63477 0.00038 0.00000 0.05608 0.05584 -0.57893 D66 1.39381 0.00103 0.00000 0.05038 0.05007 1.44388 D67 -0.19713 -0.00125 0.00000 -0.00054 -0.00047 -0.19760 D68 2.70139 -0.01361 0.00000 -0.03209 -0.03234 2.66904 D69 3.10405 0.00601 0.00000 -0.00516 -0.00506 3.09899 D70 -0.28062 -0.00634 0.00000 -0.03671 -0.03693 -0.31755 D71 1.31414 0.00187 0.00000 -0.00666 -0.00685 1.30729 D72 -0.36614 -0.01299 0.00000 -0.02559 -0.02512 -0.39127 D73 -3.11843 -0.00100 0.00000 -0.04190 -0.04206 3.12269 D74 -1.59296 0.01262 0.00000 0.02307 0.02310 -1.56986 D75 3.00994 -0.00225 0.00000 0.00413 0.00484 3.01477 D76 0.25765 0.00974 0.00000 -0.01217 -0.01211 0.24554 D77 -1.67190 0.00399 0.00000 0.02365 0.02355 -1.64835 D78 1.22459 -0.00756 0.00000 -0.00723 -0.00759 1.21700 D79 -0.85587 -0.00259 0.00000 0.04963 0.04952 -0.80635 D80 1.26817 -0.00469 0.00000 0.06629 0.06616 1.33433 D81 -2.98873 -0.00482 0.00000 0.06479 0.06477 -2.92396 D82 0.70313 0.01299 0.00000 0.06165 0.06106 0.76419 D83 2.82717 0.01088 0.00000 0.07832 0.07770 2.90487 D84 -1.42972 0.01076 0.00000 0.07682 0.07631 -1.35341 D85 -2.80527 0.00128 0.00000 0.07753 0.07750 -2.72777 D86 -0.68123 -0.00083 0.00000 0.09420 0.09414 -0.58709 D87 1.34506 -0.00095 0.00000 0.09270 0.09275 1.43781 D88 -0.43708 -0.00026 0.00000 -0.06998 -0.07031 -0.50739 D89 -2.61572 -0.00175 0.00000 -0.07978 -0.08016 -2.69587 D90 1.62459 -0.00222 0.00000 -0.06167 -0.06264 1.56195 D91 -2.57708 0.00254 0.00000 -0.08796 -0.08788 -2.66496 D92 1.52747 0.00105 0.00000 -0.09775 -0.09772 1.42974 D93 -0.51541 0.00059 0.00000 -0.07965 -0.08021 -0.59562 D94 1.66347 0.00181 0.00000 -0.09100 -0.09107 1.57239 D95 -0.51517 0.00032 0.00000 -0.10080 -0.10092 -0.61609 D96 -2.55804 -0.00015 0.00000 -0.08270 -0.08341 -2.64145 D97 0.05825 0.00113 0.00000 -0.06811 -0.06890 -0.01065 D98 -2.03463 0.00128 0.00000 -0.06716 -0.06712 -2.10174 D99 2.13879 0.00093 0.00000 -0.06583 -0.06659 2.07220 D100 1.01448 -0.00696 0.00000 0.09301 0.09308 1.10756 Item Value Threshold Converged? Maximum Force 0.055270 0.000450 NO RMS Force 0.008104 0.000300 NO Maximum Displacement 0.168030 0.001800 NO RMS Displacement 0.040293 0.001200 NO Predicted change in Energy=-1.524855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.132209 -7.093632 0.843064 2 8 0 -3.170865 -6.887054 -0.071373 3 8 0 1.001284 -6.792253 1.454920 4 6 0 -0.054099 -6.244379 1.171718 5 6 0 -0.509758 -4.827674 1.101341 6 6 0 -1.854212 -4.849602 0.555160 7 6 0 -2.226444 -6.299348 0.439316 8 6 0 -0.690728 -4.447705 3.005197 9 6 0 -1.464598 -5.631834 3.215604 10 6 0 -2.689825 -5.706380 2.594833 11 6 0 -3.204556 -4.523022 1.999716 12 6 0 -2.743301 -3.167327 2.433737 13 6 0 -1.246460 -3.097687 2.611995 14 1 0 0.303184 -4.406603 3.487590 15 1 0 -1.019257 -6.493945 3.732088 16 1 0 -3.156449 -6.682524 2.320872 17 1 0 -4.175129 -4.529876 1.472779 18 1 0 -3.065296 -2.379979 1.700675 19 1 0 -0.928024 -2.306557 3.333499 20 1 0 -0.795149 -2.791568 1.594875 21 1 0 -3.266904 -2.941927 3.404764 22 1 0 0.141329 -3.943243 1.220484 23 1 0 -2.473176 -4.037249 0.166240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.243878 0.000000 3 O 2.239864 4.443578 0.000000 4 C 1.411228 3.416510 1.222376 0.000000 5 C 2.364046 3.563396 2.503565 1.489843 0.000000 6 C 2.374836 2.505459 3.568938 2.359228 1.451328 7 C 1.411116 1.223982 3.419450 2.293146 2.356080 8 C 3.445381 4.644005 3.280727 2.644802 1.949819 9 C 2.806471 3.910389 3.244558 2.557770 2.455300 10 C 2.723845 2.955342 4.012831 3.043313 2.784840 11 C 3.498643 3.143118 4.809918 3.684296 2.856891 12 C 4.532298 4.504970 5.302838 4.277003 3.085571 13 C 4.371469 5.026241 4.476717 3.660300 2.411983 14 H 4.034104 5.557685 3.210984 2.977975 2.555848 15 H 2.952769 4.387512 3.058933 2.747601 3.155452 16 H 2.539779 2.401016 4.248371 3.337230 3.454374 17 H 4.028492 2.991528 5.649241 4.473595 3.696160 18 H 5.166318 4.844071 6.005467 4.927544 3.589037 19 H 5.400004 6.132246 5.231898 4.576406 3.393156 20 H 4.380249 5.019304 4.387737 3.556701 2.114415 21 H 5.325025 5.258971 6.069954 5.120040 4.057543 22 H 3.418961 4.615793 2.985187 2.309935 1.104685 23 H 3.405548 2.943573 4.617642 3.425543 2.313914 6 7 8 9 10 6 C 0.000000 7 C 1.501246 0.000000 8 C 2.741879 3.517208 0.000000 9 C 2.800295 2.955294 1.430143 0.000000 10 C 2.364864 2.283109 2.397718 1.375535 0.000000 11 C 2.004202 2.558689 2.708505 2.394850 1.421073 12 C 2.673870 3.748922 2.485757 2.884474 2.544720 13 C 2.769321 3.991433 1.511951 2.614160 2.981422 14 H 3.667390 4.390157 1.105555 2.167999 3.382977 15 H 3.673403 3.512480 2.196224 1.099235 2.168964 16 H 2.858874 2.133539 3.397425 2.183312 1.116087 17 H 2.516129 2.827800 3.807375 3.405691 2.202111 18 H 2.979592 4.201923 3.408202 3.928334 3.464887 19 H 3.878669 5.099468 2.179130 3.370353 3.899791 20 H 2.537347 3.960864 2.177774 3.337969 3.617436 21 H 3.708796 4.598774 3.010599 3.243408 2.937892 22 H 2.290487 3.430424 2.032733 3.067711 3.607343 23 H 1.092837 2.291842 3.377169 3.585883 2.954827 11 12 13 14 15 11 C 0.000000 12 C 1.496342 0.000000 13 C 2.498120 1.509026 0.000000 14 H 3.812029 3.453618 2.209372 0.000000 15 H 3.414848 3.965404 3.583406 2.483068 0.000000 16 H 2.183783 3.541192 4.072329 4.302337 2.568011 17 H 1.104410 2.197751 3.453415 4.912224 4.349893 18 H 2.168283 1.122933 2.157261 4.318209 5.023707 19 H 3.445910 2.201301 1.117075 2.439223 4.207305 20 H 2.994507 2.154108 1.154089 2.719750 4.280829 21 H 2.116107 1.125992 2.175991 3.859749 4.216147 22 H 3.484006 3.224147 2.139446 2.319628 3.763137 23 H 2.032862 2.443619 2.892978 4.344647 4.567769 16 17 18 19 20 16 H 0.000000 17 H 2.528016 0.000000 18 H 4.347970 2.430169 0.000000 19 H 5.014018 4.353058 2.690621 0.000000 20 H 4.608942 3.802747 2.309582 1.809891 0.000000 21 H 3.896035 2.660643 1.805644 2.424693 3.067226 22 H 4.426043 4.363440 3.599559 2.878731 1.530854 23 H 3.479481 2.201448 2.334875 3.926107 2.531500 21 22 23 21 H 0.000000 22 H 4.170104 0.000000 23 H 3.509668 2.820621 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.981949 0.156464 0.184590 2 8 0 -1.604746 2.343741 -0.144841 3 8 0 -2.098814 -2.070624 -0.023760 4 6 0 -1.447675 -1.066727 -0.273581 5 6 0 -0.153295 -0.805960 -0.963661 6 6 0 -0.011446 0.635763 -1.051224 7 6 0 -1.166933 1.209149 -0.283228 8 6 0 1.081804 -1.401562 0.422550 9 6 0 0.418437 -0.615963 1.416575 10 6 0 0.446272 0.751028 1.266057 11 6 0 1.325381 1.292696 0.289731 12 6 0 2.519004 0.530717 -0.193685 13 6 0 2.204487 -0.919445 -0.468035 14 1 0 1.033395 -2.500033 0.537752 15 1 0 -0.205808 -1.106205 2.177035 16 1 0 -0.354971 1.408756 1.679643 17 1 0 1.375283 2.381958 0.114406 18 1 0 2.945158 0.998455 -1.121366 19 1 0 3.098005 -1.584555 -0.383710 20 1 0 1.864161 -0.992982 -1.568350 21 1 0 3.306148 0.618863 0.606623 22 1 0 0.445069 -1.563222 -1.501103 23 1 0 0.681413 1.244153 -1.637826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3058828 0.9721849 0.7024278 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.6217269184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.002167 -0.011542 0.008197 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) = 0.191037077915E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001377864 0.000883089 -0.003370011 2 8 -0.000940359 -0.001269572 0.004402317 3 8 -0.003834537 0.000919010 -0.000464881 4 6 0.002400636 0.000689565 -0.010789169 5 6 -0.001973004 -0.010033264 0.006122613 6 6 -0.004116190 -0.004486254 0.014326621 7 6 0.024677368 0.002232287 -0.054494794 8 6 -0.006068007 -0.007174496 -0.008085138 9 6 -0.005478014 0.014289220 0.019590557 10 6 -0.020813695 0.001531881 0.036681150 11 6 0.012705558 -0.000461284 -0.003749596 12 6 -0.010436342 0.001050297 0.011724722 13 6 -0.006051074 0.004524691 0.012754215 14 1 0.000818918 -0.001348535 -0.003475919 15 1 0.000918468 0.000303906 -0.001097247 16 1 -0.005516167 0.004667663 0.020730540 17 1 -0.000379655 -0.004163576 0.001577379 18 1 -0.001286657 -0.001476611 -0.000342343 19 1 -0.003852883 -0.000556361 0.003435565 20 1 -0.010443627 0.017112966 0.019171293 21 1 0.001044768 0.001713744 0.000861622 22 1 0.021695248 -0.018522640 -0.038483794 23 1 0.015551383 -0.000425727 -0.027025704 ------------------------------------------------------------------- Cartesian Forces: Max 0.054494794 RMS 0.013148520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038992886 RMS 0.006130321 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 --- -0.01640 0.01008 0.01151 0.01612 0.01744 Eigenvalues --- 0.01999 0.02174 0.02394 0.02511 0.02615 Eigenvalues --- 0.03082 0.03192 0.03466 0.03759 0.04317 Eigenvalues --- 0.04679 0.05060 0.05124 0.05389 0.05850 Eigenvalues --- 0.06328 0.06486 0.07230 0.07843 0.08319 Eigenvalues --- 0.08452 0.09177 0.09441 0.09863 0.10906 Eigenvalues --- 0.11655 0.13542 0.14220 0.15617 0.15779 Eigenvalues --- 0.16531 0.18062 0.18850 0.20305 0.23556 Eigenvalues --- 0.25005 0.26508 0.27034 0.28456 0.30116 Eigenvalues --- 0.30537 0.31169 0.31305 0.31429 0.31438 Eigenvalues --- 0.32091 0.32683 0.32686 0.32912 0.33030 Eigenvalues --- 0.34043 0.34812 0.36418 0.41911 0.42525 Eigenvalues --- 0.48888 0.96249 0.967841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 D100 D61 1 0.30721 0.29858 0.28147 0.19001 0.18156 D62 D63 D14 D17 D31 1 0.17566 0.17441 -0.15996 -0.15093 -0.14618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00537 0.00242 -0.01203 -0.01640 2 R2 0.00504 0.00970 -0.00487 0.01008 3 R3 0.00286 0.00711 0.01334 0.01151 4 R4 0.00234 -0.00271 0.00307 0.01612 5 R5 -0.00291 -0.01411 0.01050 0.01744 6 R6 0.08284 -0.06088 -0.00852 0.01999 7 R7 0.11922 0.29858 0.00654 0.02174 8 R8 0.01583 -0.00122 -0.01312 0.02394 9 R9 0.00793 -0.00900 0.00081 0.02511 10 R10 0.12881 0.30721 -0.00140 0.02615 11 R11 0.00475 -0.00891 0.00800 0.03082 12 R12 0.62749 -0.07908 -0.00500 0.03192 13 R13 0.04419 -0.06694 0.00545 0.03466 14 R14 0.01368 -0.00888 0.00541 0.03759 15 R15 0.00403 -0.00357 0.03048 0.04317 16 R16 -0.04889 0.03424 0.01707 0.04679 17 R17 -0.00096 0.00175 0.00011 0.05060 18 R18 0.02053 -0.05749 -0.00281 0.05124 19 R19 -0.00725 0.01398 -0.00413 0.05389 20 R20 0.00425 0.00743 -0.00364 0.05850 21 R21 0.00366 -0.00230 0.00687 0.06328 22 R22 -0.00685 0.00130 -0.00126 0.06486 23 R23 -0.00070 -0.00111 -0.00497 0.07230 24 R24 -0.00091 0.00520 -0.00143 0.07843 25 R25 -0.00261 -0.00020 0.00272 0.08319 26 R26 -0.00357 0.00664 0.00186 0.08452 27 R27 0.34395 -0.04668 0.01352 0.09177 28 A1 0.00991 -0.01213 0.00292 0.09441 29 A2 -0.00216 -0.00541 0.00445 0.09863 30 A3 0.00398 -0.00075 0.00543 0.10906 31 A4 -0.00176 0.00638 -0.00123 0.11655 32 A5 -0.00515 0.00990 0.00393 0.13542 33 A6 0.09396 -0.00039 -0.00990 0.14220 34 A7 0.00138 0.01131 0.02867 0.15617 35 A8 -0.03642 -0.03163 0.01265 0.15779 36 A9 -0.02006 0.00844 0.02081 0.16531 37 A10 0.04099 -0.08424 0.00236 0.18062 38 A11 -0.01691 0.01117 0.02287 0.18850 39 A12 -0.03507 0.00335 0.03623 0.20305 40 A13 -0.01005 0.01111 0.00678 0.23556 41 A14 0.08856 -0.02577 0.00029 0.25005 42 A15 0.01247 -0.00288 -0.00021 0.26508 43 A16 0.05693 -0.11140 -0.01015 0.27034 44 A17 -0.00797 -0.00732 0.00592 0.28456 45 A18 0.00741 -0.00681 -0.00199 0.30116 46 A19 0.06102 0.00377 0.00030 0.30537 47 A20 -0.00288 -0.00789 0.00869 0.31169 48 A21 0.09693 0.07986 0.00158 0.31305 49 A22 -0.13427 0.02797 -0.00058 0.31429 50 A23 0.09065 -0.04661 0.00178 0.31438 51 A24 0.07397 -0.03867 -0.00282 0.32091 52 A25 -0.04467 -0.00984 -0.00081 0.32683 53 A26 -0.01517 0.01421 -0.00089 0.32686 54 A27 -0.02566 0.01242 -0.00504 0.32912 55 A28 -0.00659 0.00986 0.00054 0.33030 56 A29 -0.01735 0.01184 -0.00162 0.34043 57 A30 -0.00900 0.00765 -0.01270 0.34812 58 A31 0.02184 -0.01594 -0.01264 0.36418 59 A32 -0.01223 0.00766 0.00026 0.41911 60 A33 0.02392 -0.03589 -0.00418 0.42525 61 A34 -0.02717 0.04060 0.01786 0.48888 62 A35 0.09774 -0.07531 -0.00340 0.96249 63 A36 0.06976 -0.00659 0.00149 0.96784 64 A37 -0.03922 -0.03872 0.000001000.00000 65 A38 -0.02468 0.00641 0.000001000.00000 66 A39 -0.01293 0.02314 0.000001000.00000 67 A40 -0.00936 0.01378 0.000001000.00000 68 A41 -0.02370 -0.00060 0.000001000.00000 69 A42 0.00416 0.02526 0.000001000.00000 70 A43 0.01000 -0.01349 0.000001000.00000 71 A44 0.00202 0.00267 0.000001000.00000 72 A45 0.00826 -0.01102 0.000001000.00000 73 A46 0.00074 -0.00342 0.000001000.00000 74 A47 -0.00998 -0.01408 0.000001000.00000 75 A48 0.00547 0.00267 0.000001000.00000 76 A49 0.00080 0.01807 0.000001000.00000 77 A50 0.01330 0.00213 0.000001000.00000 78 A51 -0.01050 0.00361 0.000001000.00000 79 A52 0.00046 -0.01113 0.000001000.00000 80 A53 0.02871 0.03694 0.000001000.00000 81 A54 0.03178 0.01629 0.000001000.00000 82 A55 -0.02318 -0.00562 0.000001000.00000 83 D1 0.01754 -0.01283 0.000001000.00000 84 D2 0.01350 -0.02720 0.000001000.00000 85 D3 -0.03268 -0.09142 0.000001000.00000 86 D4 -0.01351 0.03080 0.000001000.00000 87 D5 0.10688 0.00022 0.000001000.00000 88 D6 -0.00578 0.01082 0.000001000.00000 89 D7 -0.01074 -0.02072 0.000001000.00000 90 D8 0.10423 -0.12339 0.000001000.00000 91 D9 -0.01086 -0.00710 0.000001000.00000 92 D10 -0.01583 -0.03864 0.000001000.00000 93 D11 0.09914 -0.14131 0.000001000.00000 94 D12 -0.00271 0.00767 0.000001000.00000 95 D13 0.07737 -0.01537 0.000001000.00000 96 D14 0.12173 -0.15996 0.000001000.00000 97 D15 -0.09110 0.01670 0.000001000.00000 98 D16 -0.01102 -0.00633 0.000001000.00000 99 D17 0.03333 -0.15093 0.000001000.00000 100 D18 -0.11140 0.14517 0.000001000.00000 101 D19 -0.03132 0.12214 0.000001000.00000 102 D20 0.01304 -0.02245 0.000001000.00000 103 D21 -0.02198 0.01304 0.000001000.00000 104 D22 -0.00434 -0.00244 0.000001000.00000 105 D23 -0.02065 0.00328 0.000001000.00000 106 D24 -0.00242 0.01432 0.000001000.00000 107 D25 0.01522 -0.00117 0.000001000.00000 108 D26 -0.00109 0.00456 0.000001000.00000 109 D27 -0.01279 0.00665 0.000001000.00000 110 D28 0.00485 -0.00884 0.000001000.00000 111 D29 -0.01146 -0.00311 0.000001000.00000 112 D30 -0.02103 0.01523 0.000001000.00000 113 D31 0.10833 -0.14618 0.000001000.00000 114 D32 0.01029 -0.02331 0.000001000.00000 115 D33 0.03429 0.12737 0.000001000.00000 116 D34 0.02968 -0.01071 0.000001000.00000 117 D35 0.02117 -0.02029 0.000001000.00000 118 D36 0.04516 0.13039 0.000001000.00000 119 D37 -0.10511 0.13080 0.000001000.00000 120 D38 -0.08112 0.28147 0.000001000.00000 121 D39 -0.08573 0.14339 0.000001000.00000 122 D40 0.02351 -0.00924 0.000001000.00000 123 D41 0.01112 -0.01246 0.000001000.00000 124 D42 0.01479 -0.01195 0.000001000.00000 125 D43 0.03543 -0.00711 0.000001000.00000 126 D44 0.02305 -0.01034 0.000001000.00000 127 D45 0.02672 -0.00983 0.000001000.00000 128 D46 0.01750 0.00977 0.000001000.00000 129 D47 0.00511 0.00654 0.000001000.00000 130 D48 0.00878 0.00705 0.000001000.00000 131 D49 -0.01744 0.05613 0.000001000.00000 132 D50 -0.03398 0.04496 0.000001000.00000 133 D51 -0.03066 0.06056 0.000001000.00000 134 D52 0.00153 -0.03069 0.000001000.00000 135 D53 -0.02906 -0.00658 0.000001000.00000 136 D54 0.15635 -0.11101 0.000001000.00000 137 D55 0.12577 -0.08690 0.000001000.00000 138 D56 0.00795 0.00401 0.000001000.00000 139 D57 -0.02263 0.02812 0.000001000.00000 140 D58 0.01085 0.09637 0.000001000.00000 141 D59 0.02484 0.09048 0.000001000.00000 142 D60 0.02896 0.08923 0.000001000.00000 143 D61 -0.15345 0.18156 0.000001000.00000 144 D62 -0.13946 0.17566 0.000001000.00000 145 D63 -0.13533 0.17441 0.000001000.00000 146 D64 -0.00486 0.06876 0.000001000.00000 147 D65 0.00913 0.06286 0.000001000.00000 148 D66 0.01325 0.06161 0.000001000.00000 149 D67 0.01037 -0.04710 0.000001000.00000 150 D68 -0.05869 0.01113 0.000001000.00000 151 D69 0.04459 -0.07400 0.000001000.00000 152 D70 -0.02447 -0.01577 0.000001000.00000 153 D71 -0.01588 0.06456 0.000001000.00000 154 D72 -0.15686 0.11792 0.000001000.00000 155 D73 -0.00425 -0.02395 0.000001000.00000 156 D74 0.04239 0.02068 0.000001000.00000 157 D75 -0.09859 0.07403 0.000001000.00000 158 D76 0.05401 -0.06783 0.000001000.00000 159 D77 0.00734 0.00263 0.000001000.00000 160 D78 -0.05973 0.05609 0.000001000.00000 161 D79 -0.00706 0.05547 0.000001000.00000 162 D80 -0.01843 0.07711 0.000001000.00000 163 D81 -0.00965 0.07848 0.000001000.00000 164 D82 0.14731 -0.03657 0.000001000.00000 165 D83 0.13594 -0.01494 0.000001000.00000 166 D84 0.14472 -0.01356 0.000001000.00000 167 D85 0.00327 0.09892 0.000001000.00000 168 D86 -0.00811 0.12056 0.000001000.00000 169 D87 0.00068 0.12193 0.000001000.00000 170 D88 0.01196 -0.10276 0.000001000.00000 171 D89 0.00239 -0.09680 0.000001000.00000 172 D90 0.00105 -0.08666 0.000001000.00000 173 D91 0.02159 -0.13675 0.000001000.00000 174 D92 0.01202 -0.13079 0.000001000.00000 175 D93 0.01068 -0.12065 0.000001000.00000 176 D94 0.01465 -0.12776 0.000001000.00000 177 D95 0.00508 -0.12179 0.000001000.00000 178 D96 0.00374 -0.11165 0.000001000.00000 179 D97 0.00125 -0.09002 0.000001000.00000 180 D98 0.01869 -0.08528 0.000001000.00000 181 D99 0.00833 -0.08372 0.000001000.00000 182 D100 -0.06335 0.19001 0.000001000.00000 RFO step: Lambda0=6.358777292D-03 Lambda=-4.55348864D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03374267 RMS(Int)= 0.00049623 Iteration 2 RMS(Cart)= 0.00044347 RMS(Int)= 0.00023754 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66683 -0.00340 0.00000 -0.00841 -0.00828 2.65855 R2 2.66662 -0.00324 0.00000 -0.01140 -0.01136 2.65527 R3 2.31299 -0.00050 0.00000 -0.00308 -0.00308 2.30991 R4 2.30996 -0.00383 0.00000 -0.00444 -0.00444 2.30551 R5 2.81539 -0.00181 0.00000 -0.02226 -0.02222 2.79317 R6 2.74261 -0.00467 0.00000 -0.03690 -0.03685 2.70576 R7 3.68462 0.02845 0.00000 0.14355 0.14374 3.82836 R8 2.08755 0.00144 0.00000 -0.00834 -0.00805 2.07951 R9 2.83694 -0.00112 0.00000 -0.02172 -0.02163 2.81532 R10 3.78739 0.02860 0.00000 0.16913 0.16894 3.95633 R11 2.06516 0.00049 0.00000 -0.00473 -0.00473 2.06044 R12 4.03180 0.03899 0.00000 0.10028 0.10056 4.13236 R13 2.70258 -0.00559 0.00000 -0.03610 -0.03617 2.66641 R14 2.85717 -0.00209 0.00000 -0.01240 -0.01307 2.84410 R15 2.08920 -0.00083 0.00000 -0.00335 -0.00335 2.08585 R16 2.59938 -0.00261 0.00000 0.00594 0.00581 2.60520 R17 2.07725 -0.00038 0.00000 -0.00146 -0.00146 2.07579 R18 2.68544 -0.00505 0.00000 -0.03133 -0.03159 2.65385 R19 2.10910 -0.00424 0.00000 -0.00926 -0.00942 2.09968 R20 2.82768 0.00152 0.00000 -0.00350 -0.00369 2.82399 R21 2.08703 -0.00039 0.00000 -0.00233 -0.00233 2.08470 R22 2.85164 -0.00037 0.00000 -0.00080 -0.00083 2.85081 R23 2.12204 -0.00044 0.00000 -0.00182 -0.00182 2.12022 R24 2.12782 0.00060 0.00000 0.00220 0.00220 2.13002 R25 2.11097 0.00073 0.00000 0.00078 0.00078 2.11175 R26 2.18091 0.00166 0.00000 -0.00747 -0.00778 2.17314 R27 2.89290 0.02950 0.00000 0.12783 0.12851 3.02140 A1 1.89684 -0.00173 0.00000 -0.00997 -0.00997 1.88687 A2 2.03065 -0.00167 0.00000 -0.00518 -0.00524 2.02542 A3 1.90455 0.00135 0.00000 0.00073 0.00068 1.90523 A4 2.34789 0.00030 0.00000 0.00471 0.00465 2.35253 A5 1.86161 -0.00055 0.00000 0.00480 0.00479 1.86640 A6 1.73916 0.00568 0.00000 0.00049 0.00016 1.73932 A7 2.18458 0.00013 0.00000 0.00403 0.00418 2.18876 A8 1.85920 -0.00257 0.00000 -0.01570 -0.01546 1.84375 A9 2.21264 -0.00121 0.00000 -0.00478 -0.00512 2.20751 A10 1.36267 0.00357 0.00000 -0.00225 -0.00206 1.36061 A11 1.84764 -0.00050 0.00000 0.00253 0.00256 1.85020 A12 1.92883 -0.00343 0.00000 -0.00427 -0.00410 1.92473 A13 2.27493 -0.00140 0.00000 -0.00760 -0.00768 2.26725 A14 1.61673 0.00431 0.00000 -0.00068 -0.00073 1.61600 A15 2.15310 0.00079 0.00000 0.00554 0.00558 2.15867 A16 1.32201 0.00696 0.00000 0.00200 0.00192 1.32394 A17 2.03469 -0.00226 0.00000 -0.00847 -0.00837 2.02633 A18 1.90627 0.00108 0.00000 0.00265 0.00252 1.90879 A19 1.55539 0.00453 0.00000 -0.01101 -0.01098 1.54441 A20 2.32842 0.00145 0.00000 0.00423 0.00421 2.33263 A21 1.51615 0.00407 0.00000 0.02842 0.02824 1.54440 A22 1.78592 -0.00964 0.00000 -0.01387 -0.01368 1.77224 A23 1.60333 0.00562 0.00000 0.00214 0.00228 1.60561 A24 1.52497 0.00545 0.00000 0.01283 0.01245 1.53742 A25 1.92821 -0.00503 0.00000 -0.02573 -0.02544 1.90277 A26 2.18789 -0.00180 0.00000 -0.01032 -0.01028 2.17761 A27 2.04099 -0.00048 0.00000 0.00436 0.00420 2.04519 A28 1.99404 -0.00028 0.00000 0.00853 0.00869 2.00273 A29 2.04931 -0.00066 0.00000 0.00730 0.00720 2.05651 A30 2.09355 -0.00078 0.00000 -0.00517 -0.00514 2.08842 A31 2.12988 0.00075 0.00000 -0.00350 -0.00348 2.12639 A32 2.05612 0.00052 0.00000 0.00049 0.00029 2.05641 A33 2.13008 0.00132 0.00000 -0.00450 -0.00461 2.12547 A34 2.06471 -0.00359 0.00000 -0.00203 -0.00206 2.06265 A35 1.49283 0.00513 0.00000 -0.00168 -0.00160 1.49122 A36 1.72036 0.00669 0.00000 0.02466 0.02454 1.74490 A37 1.82059 -0.00464 0.00000 -0.02940 -0.02946 1.79113 A38 2.11920 -0.00236 0.00000 -0.01620 -0.01624 2.10296 A39 2.10942 -0.00099 0.00000 0.00121 0.00104 2.11046 A40 1.99864 0.00065 0.00000 0.01623 0.01654 2.01519 A41 1.96258 -0.00417 0.00000 -0.01214 -0.01282 1.94976 A42 1.93639 0.00011 0.00000 0.00892 0.00898 1.94537 A43 1.86310 0.00252 0.00000 0.00011 0.00047 1.86356 A44 1.90624 0.00072 0.00000 0.00241 0.00284 1.90907 A45 1.92853 0.00179 0.00000 0.00297 0.00296 1.93149 A46 1.86426 -0.00074 0.00000 -0.00178 -0.00190 1.86236 A47 1.93275 0.00124 0.00000 -0.00026 -0.00050 1.93225 A48 1.93865 -0.00006 0.00000 0.00362 0.00390 1.94256 A49 1.89896 -0.00128 0.00000 0.00446 0.00369 1.90264 A50 1.97332 -0.00017 0.00000 0.00435 0.00426 1.97758 A51 1.87133 -0.00138 0.00000 -0.01050 -0.00975 1.86158 A52 1.84409 0.00153 0.00000 -0.00223 -0.00222 1.84187 A53 1.44764 0.00889 0.00000 0.03194 0.03197 1.47961 A54 1.82886 0.00930 0.00000 0.02768 0.02689 1.85575 A55 1.84226 -0.00292 0.00000 -0.03332 -0.03221 1.81005 D1 -3.05771 0.00177 0.00000 0.02208 0.02203 -3.03568 D2 0.09682 0.00282 0.00000 0.00520 0.00522 0.10204 D3 2.95357 -0.00022 0.00000 -0.02236 -0.02232 2.93124 D4 -0.03431 -0.00184 0.00000 -0.01411 -0.01409 -0.04840 D5 -1.82766 0.00672 0.00000 0.00434 0.00417 -1.82349 D6 -0.12254 -0.00281 0.00000 0.00500 0.00497 -0.11757 D7 1.80799 -0.00358 0.00000 -0.01042 -0.01034 1.79765 D8 -3.04146 0.00471 0.00000 -0.01254 -0.01244 -3.05390 D9 3.03531 -0.00146 0.00000 -0.01611 -0.01620 3.01911 D10 -1.31735 -0.00224 0.00000 -0.03153 -0.03150 -1.34885 D11 0.11639 0.00605 0.00000 -0.03364 -0.03361 0.08278 D12 0.09724 0.00144 0.00000 -0.01311 -0.01311 0.08413 D13 1.82598 0.00488 0.00000 -0.01428 -0.01428 1.81169 D14 -2.91354 0.01096 0.00000 -0.01781 -0.01776 -2.93131 D15 -1.74824 -0.00366 0.00000 -0.00935 -0.00904 -1.75729 D16 -0.01951 -0.00022 0.00000 -0.01052 -0.01021 -0.02972 D17 1.52416 0.00586 0.00000 -0.01405 -0.01369 1.51047 D18 3.01150 -0.00601 0.00000 0.00630 0.00611 3.01760 D19 -1.54295 -0.00257 0.00000 0.00512 0.00494 -1.53802 D20 0.00072 0.00351 0.00000 0.00159 0.00146 0.00217 D21 -0.87151 -0.00151 0.00000 0.00511 0.00520 -0.86631 D22 -3.05869 0.00044 0.00000 0.01541 0.01538 -3.04331 D23 1.21831 -0.00077 0.00000 0.00440 0.00457 1.22288 D24 1.06092 -0.00069 0.00000 0.00589 0.00594 1.06686 D25 -1.12626 0.00126 0.00000 0.01619 0.01612 -1.11014 D26 -3.13245 0.00005 0.00000 0.00518 0.00531 -3.12714 D27 -3.03815 -0.00107 0.00000 0.00119 0.00107 -3.03709 D28 1.05785 0.00088 0.00000 0.01149 0.01125 1.06910 D29 -0.94834 -0.00033 0.00000 0.00048 0.00044 -0.94790 D30 -2.77952 0.00607 0.00000 0.04063 0.04038 -2.73914 D31 0.62937 0.01496 0.00000 0.01805 0.01803 0.64739 D32 -0.04219 0.00012 0.00000 0.01731 0.01736 -0.02483 D33 -2.99416 -0.00140 0.00000 0.02911 0.02922 -2.96494 D34 1.58812 0.00181 0.00000 0.00096 0.00109 1.58922 D35 -2.00035 0.00241 0.00000 0.02160 0.02150 -1.97886 D36 1.33086 0.00089 0.00000 0.03341 0.03336 1.36422 D37 2.98009 -0.00876 0.00000 0.02038 0.02042 3.00051 D38 0.02812 -0.01028 0.00000 0.03219 0.03228 0.06040 D39 -1.67278 -0.00707 0.00000 0.00404 0.00415 -1.66863 D40 -1.06395 0.00231 0.00000 0.01078 0.01071 -1.05324 D41 1.05025 0.00058 0.00000 -0.00583 -0.00586 1.04439 D42 3.11201 0.00233 0.00000 0.01174 0.01149 3.12351 D43 0.82134 0.00295 0.00000 0.01251 0.01248 0.83382 D44 2.93554 0.00122 0.00000 -0.00410 -0.00409 2.93145 D45 -1.28588 0.00297 0.00000 0.01347 0.01326 -1.27262 D46 2.98211 0.00179 0.00000 0.01822 0.01824 3.00036 D47 -1.18688 0.00006 0.00000 0.00161 0.00168 -1.18520 D48 0.87489 0.00181 0.00000 0.01918 0.01903 0.89392 D49 1.66766 0.00067 0.00000 0.01788 0.01780 1.68546 D50 -2.57908 -0.00209 0.00000 0.00888 0.00880 -2.57028 D51 -0.24332 -0.00087 0.00000 0.01851 0.01832 -0.22500 D52 -1.12378 0.00018 0.00000 -0.01764 -0.01726 -1.14103 D53 1.86619 -0.00479 0.00000 -0.02780 -0.02747 1.83872 D54 0.41390 0.01083 0.00000 -0.00048 -0.00061 0.41329 D55 -2.87932 0.00586 0.00000 -0.01064 -0.01082 -2.89014 D56 -3.11614 0.00288 0.00000 0.00964 0.00966 -3.10647 D57 -0.12617 -0.00209 0.00000 -0.00052 -0.00055 -0.12672 D58 1.55362 0.00165 0.00000 0.03900 0.03881 1.59242 D59 -2.52170 0.00233 0.00000 0.04724 0.04700 -2.47470 D60 -0.49889 0.00339 0.00000 0.04923 0.04874 -0.45016 D61 -0.02456 -0.00918 0.00000 0.02685 0.02697 0.00241 D62 2.18330 -0.00851 0.00000 0.03510 0.03517 2.21847 D63 -2.07707 -0.00745 0.00000 0.03709 0.03690 -2.04017 D64 -2.78680 -0.00139 0.00000 0.01764 0.01767 -2.76913 D65 -0.57893 -0.00072 0.00000 0.02589 0.02586 -0.55307 D66 1.44388 0.00034 0.00000 0.02788 0.02760 1.47147 D67 -0.19760 -0.00075 0.00000 -0.00216 -0.00207 -0.19967 D68 2.66904 -0.00858 0.00000 -0.02762 -0.02771 2.64133 D69 3.09899 0.00448 0.00000 0.00835 0.00850 3.10749 D70 -0.31755 -0.00336 0.00000 -0.01711 -0.01714 -0.33469 D71 1.30729 0.00117 0.00000 0.00268 0.00247 1.30976 D72 -0.39127 -0.00977 0.00000 -0.02520 -0.02510 -0.41637 D73 3.12269 -0.00125 0.00000 -0.03255 -0.03280 3.08989 D74 -1.56986 0.00795 0.00000 0.02759 0.02760 -1.54226 D75 3.01477 -0.00300 0.00000 -0.00030 0.00003 3.01480 D76 0.24554 0.00552 0.00000 -0.00764 -0.00767 0.23787 D77 -1.64835 0.00414 0.00000 0.02492 0.02471 -1.62364 D78 1.21700 -0.00310 0.00000 -0.00028 -0.00066 1.21633 D79 -0.80635 -0.00085 0.00000 0.03692 0.03697 -0.76938 D80 1.33433 -0.00285 0.00000 0.03788 0.03796 1.37229 D81 -2.92396 -0.00223 0.00000 0.04049 0.04068 -2.88328 D82 0.76419 0.00894 0.00000 0.04756 0.04712 0.81132 D83 2.90487 0.00694 0.00000 0.04853 0.04812 2.95299 D84 -1.35341 0.00756 0.00000 0.05113 0.05084 -1.30258 D85 -2.72777 0.00063 0.00000 0.05199 0.05178 -2.67598 D86 -0.58709 -0.00136 0.00000 0.05296 0.05278 -0.53431 D87 1.43781 -0.00074 0.00000 0.05556 0.05550 1.49331 D88 -0.50739 0.00005 0.00000 -0.04697 -0.04690 -0.55429 D89 -2.69587 -0.00073 0.00000 -0.05492 -0.05500 -2.75087 D90 1.56195 -0.00163 0.00000 -0.04804 -0.04854 1.51341 D91 -2.66496 0.00228 0.00000 -0.05178 -0.05158 -2.71654 D92 1.42974 0.00151 0.00000 -0.05972 -0.05968 1.37006 D93 -0.59562 0.00061 0.00000 -0.05284 -0.05323 -0.64884 D94 1.57239 0.00171 0.00000 -0.05280 -0.05271 1.51969 D95 -0.61609 0.00094 0.00000 -0.06075 -0.06081 -0.67690 D96 -2.64145 0.00004 0.00000 -0.05386 -0.05436 -2.69580 D97 -0.01065 0.00169 0.00000 -0.03848 -0.03888 -0.04952 D98 -2.10174 0.00170 0.00000 -0.03464 -0.03476 -2.13650 D99 2.07220 0.00181 0.00000 -0.03316 -0.03361 2.03859 D100 1.10756 -0.00600 0.00000 0.04387 0.04418 1.15175 Item Value Threshold Converged? Maximum Force 0.038993 0.000450 NO RMS Force 0.006130 0.000300 NO Maximum Displacement 0.151120 0.001800 NO RMS Displacement 0.033767 0.001200 NO Predicted change in Energy=-1.670749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.130436 -7.111717 0.835392 2 8 0 -3.132651 -6.891757 -0.125050 3 8 0 0.997872 -6.825978 1.438492 4 6 0 -0.050196 -6.269231 1.155565 5 6 0 -0.487224 -4.860771 1.055685 6 6 0 -1.812274 -4.872646 0.513258 7 6 0 -2.199072 -6.307281 0.405016 8 6 0 -0.706538 -4.432665 3.023634 9 6 0 -1.479185 -5.593223 3.240555 10 6 0 -2.708348 -5.673105 2.621406 11 6 0 -3.217347 -4.509431 2.022234 12 6 0 -2.763846 -3.160778 2.479038 13 6 0 -1.263217 -3.094272 2.618737 14 1 0 0.289983 -4.394657 3.496748 15 1 0 -1.033534 -6.454221 3.756981 16 1 0 -3.159389 -6.648692 2.339730 17 1 0 -4.172897 -4.526994 1.471222 18 1 0 -3.108930 -2.353325 1.780644 19 1 0 -0.918816 -2.285733 3.308977 20 1 0 -0.847879 -2.813300 1.583851 21 1 0 -3.264584 -2.967673 3.470228 22 1 0 0.163748 -3.981369 1.173277 23 1 0 -2.415879 -4.052548 0.123475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.231523 0.000000 3 O 2.230486 4.417035 0.000000 4 C 1.406844 3.395443 1.220025 0.000000 5 C 2.351385 3.537983 2.492807 1.478083 0.000000 6 C 2.362649 2.495524 3.545205 2.338360 1.431827 7 C 1.405106 1.222354 3.399642 2.276497 2.333707 8 C 3.485027 4.674116 3.338508 2.700638 2.025881 9 C 2.865704 3.968304 3.301958 2.616521 2.508810 10 C 2.783749 3.034496 4.057643 3.093514 2.836328 11 C 3.540577 3.208345 4.845122 3.725434 2.917401 12 C 4.580341 4.564810 5.354152 4.333354 3.177880 13 C 4.397478 5.044208 4.520081 3.700359 2.483106 14 H 4.059904 5.573809 3.263257 3.018425 2.603863 15 H 2.996226 4.434849 3.104867 2.787210 3.183478 16 H 2.567893 2.476880 4.257520 3.348629 3.462066 17 H 4.042480 3.036824 5.658909 4.486836 3.724012 18 H 5.239298 4.922357 6.081737 5.008084 3.699486 19 H 5.427111 6.157033 5.271265 4.610851 3.448829 20 H 4.372233 4.977382 4.419221 3.572561 2.145034 21 H 5.354442 5.323708 6.097786 5.156573 4.138547 22 H 3.404138 4.585003 2.976223 2.297912 1.100427 23 H 3.393775 2.938815 4.590739 3.402257 2.289531 6 7 8 9 10 6 C 0.000000 7 C 1.489801 0.000000 8 C 2.778169 3.549508 0.000000 9 C 2.840480 3.011378 1.411005 0.000000 10 C 2.426514 2.360916 2.389084 1.378611 0.000000 11 C 2.093600 2.623841 2.704229 2.383300 1.404359 12 C 2.774937 3.810646 2.479274 2.854304 2.516969 13 C 2.810181 4.012457 1.505034 2.584193 2.956143 14 H 3.680920 4.405943 1.103782 2.152243 3.375002 15 H 3.691822 3.551864 2.175181 1.098462 2.169026 16 H 2.881849 2.186753 3.375645 2.179125 1.111103 17 H 2.570936 2.863949 3.799280 3.394624 2.186641 18 H 3.103960 4.284153 3.411769 3.909521 3.447939 19 H 3.912344 5.122978 2.176189 3.355322 3.892231 20 H 2.513391 3.927249 2.171473 3.297149 3.565999 21 H 3.805496 4.656590 2.981484 3.183381 2.889508 22 H 2.265979 3.403382 2.094011 3.093693 3.634278 23 H 1.090336 2.282563 3.387810 3.601009 2.991889 11 12 13 14 15 11 C 0.000000 12 C 1.494389 0.000000 13 C 2.485379 1.508584 0.000000 14 H 3.806406 3.447327 2.207790 0.000000 15 H 3.400087 3.933686 3.554942 2.461954 0.000000 16 H 2.163469 3.513033 4.038219 4.279898 2.562358 17 H 1.103178 2.206279 3.440308 4.902813 4.335263 18 H 2.172306 1.121970 2.158254 4.320262 5.003052 19 H 3.447286 2.204232 1.117488 2.438035 4.194063 20 H 2.946764 2.143136 1.149974 2.730311 4.244204 21 H 2.115641 1.127159 2.178654 3.830396 4.149196 22 H 3.525815 3.308955 2.216421 2.363315 3.771472 23 H 2.111013 2.542638 2.910885 4.337938 4.569603 16 17 18 19 20 16 H 0.000000 17 H 2.506613 0.000000 18 H 4.331893 2.439796 0.000000 19 H 4.999502 4.357710 2.671511 0.000000 20 H 4.541439 3.742349 2.315741 1.805387 0.000000 21 H 3.852141 2.693055 1.804535 2.448197 3.069644 22 H 4.417970 4.380978 3.705380 2.933997 1.598857 23 H 3.493502 2.264648 2.472628 3.938306 2.475289 21 22 23 21 H 0.000000 22 H 4.249355 0.000000 23 H 3.619117 2.785970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.990547 0.161156 0.234732 2 8 0 -1.638486 2.333431 -0.135360 3 8 0 -2.131038 -2.053619 0.010891 4 6 0 -1.478432 -1.056308 -0.249758 5 6 0 -0.224963 -0.795713 -0.988430 6 6 0 -0.078483 0.626092 -1.072922 7 6 0 -1.195866 1.202458 -0.273694 8 6 0 1.119991 -1.401732 0.400106 9 6 0 0.501365 -0.631142 1.407293 10 6 0 0.525901 0.740821 1.274316 11 6 0 1.365072 1.289148 0.290775 12 6 0 2.554137 0.529244 -0.201024 13 6 0 2.209550 -0.906109 -0.512226 14 1 0 1.064442 -2.499616 0.499605 15 1 0 -0.106652 -1.128006 2.175447 16 1 0 -0.273254 1.384439 1.700529 17 1 0 1.388299 2.376752 0.107525 18 1 0 3.001362 1.010417 -1.110574 19 1 0 3.095208 -1.587333 -0.494248 20 1 0 1.827861 -0.925845 -1.596829 21 1 0 3.333885 0.584073 0.611055 22 1 0 0.355725 -1.547432 -1.544001 23 1 0 0.604057 1.224248 -1.677225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3105312 0.9441262 0.6926302 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.9817659118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.002130 -0.010425 0.000498 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.137246386555E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001530956 -0.004955112 -0.001422312 2 8 -0.006004178 -0.002608223 0.003550062 3 8 0.002495582 -0.001569910 0.001792925 4 6 0.006428744 -0.002436588 -0.005595443 5 6 -0.009973861 0.000086255 -0.010153513 6 6 0.010816579 -0.000640380 0.008350230 7 6 0.013806550 0.000791917 -0.045352564 8 6 -0.005323719 -0.003593800 0.013348468 9 6 0.011541221 0.013908904 0.018606868 10 6 -0.026719464 0.003774918 0.011755783 11 6 -0.002543337 -0.000188514 0.009132125 12 6 -0.008814794 0.000742160 0.006428300 13 6 -0.002295012 0.002147413 0.003054954 14 1 0.002307847 -0.000673503 -0.003936725 15 1 0.000478454 -0.001387228 -0.000244653 16 1 -0.005485123 0.001349266 0.017815057 17 1 0.000304626 -0.002685080 0.000027058 18 1 -0.001098735 -0.001479243 -0.000902030 19 1 -0.003894336 -0.001158981 0.003985579 20 1 -0.007667199 0.015196508 0.016862562 21 1 0.001160781 0.001148087 0.000223088 22 1 0.018528350 -0.015588620 -0.028686753 23 1 0.010420066 -0.000180244 -0.018639068 ------------------------------------------------------------------- Cartesian Forces: Max 0.045352564 RMS 0.010535496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030341951 RMS 0.005146024 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 --- -0.03799 0.01021 0.01314 0.01632 0.01818 Eigenvalues --- 0.02014 0.02227 0.02398 0.02524 0.02623 Eigenvalues --- 0.03099 0.03177 0.03469 0.03782 0.04266 Eigenvalues --- 0.04843 0.05101 0.05287 0.05434 0.05958 Eigenvalues --- 0.06316 0.06499 0.07288 0.07917 0.08313 Eigenvalues --- 0.08364 0.09256 0.09523 0.09835 0.10889 Eigenvalues --- 0.11735 0.13467 0.14073 0.15432 0.15735 Eigenvalues --- 0.16345 0.18043 0.18536 0.20170 0.23705 Eigenvalues --- 0.25010 0.26560 0.27251 0.28531 0.30096 Eigenvalues --- 0.30581 0.31167 0.31310 0.31429 0.31440 Eigenvalues --- 0.32222 0.32683 0.32686 0.32939 0.33034 Eigenvalues --- 0.34043 0.34707 0.36356 0.41900 0.42621 Eigenvalues --- 0.48595 0.96248 0.967531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 D61 D100 1 0.38469 0.37929 0.23831 0.17947 0.16824 D63 D62 D14 D18 D91 1 0.16823 0.16763 -0.14961 0.13256 -0.13135 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00453 0.02088 0.01098 -0.03799 2 R2 0.00395 0.02985 0.00031 0.01021 3 R3 0.00215 0.01265 0.00594 0.01314 4 R4 0.00148 0.00558 0.00031 0.01632 5 R5 -0.00629 0.01570 0.00758 0.01818 6 R6 0.07425 -0.07737 -0.00895 0.02014 7 R7 0.12997 0.37929 0.00454 0.02227 8 R8 0.01553 -0.00136 0.01463 0.02398 9 R9 0.00579 0.01102 -0.00202 0.02524 10 R10 0.14087 0.38469 0.00101 0.02623 11 R11 0.00419 -0.00791 0.00549 0.03099 12 R12 0.62758 -0.00938 -0.00519 0.03177 13 R13 0.03672 -0.08025 0.00268 0.03469 14 R14 0.00969 -0.00888 0.00395 0.03782 15 R15 0.00348 -0.00020 0.02360 0.04266 16 R16 -0.04734 0.08811 0.01745 0.04843 17 R17 -0.00122 0.00722 -0.00469 0.05101 18 R18 0.01336 -0.07090 0.01254 0.05287 19 R19 -0.01044 0.01821 -0.00755 0.05434 20 R20 0.00304 0.00202 -0.00884 0.05958 21 R21 0.00330 -0.00304 0.00472 0.06316 22 R22 -0.00660 0.01577 -0.00217 0.06499 23 R23 -0.00100 -0.00109 -0.00505 0.07288 24 R24 -0.00062 0.00208 -0.00167 0.07917 25 R25 -0.00230 -0.00013 0.00109 0.08313 26 R26 -0.00787 -0.00027 0.00301 0.08364 27 R27 0.35880 0.03238 0.01155 0.09256 28 A1 0.00887 -0.00634 -0.00233 0.09523 29 A2 -0.00272 0.00340 0.00575 0.09835 30 A3 0.00354 -0.01211 0.00501 0.10889 31 A4 -0.00085 0.00870 -0.00126 0.11735 32 A5 -0.00364 0.01551 0.01089 0.13467 33 A6 0.08794 -0.01249 -0.01061 0.14073 34 A7 0.00233 -0.00138 0.02705 0.15432 35 A8 -0.03445 -0.02895 0.00630 0.15735 36 A9 -0.02031 0.01333 0.00815 0.16345 37 A10 0.04292 -0.07890 0.00334 0.18043 38 A11 -0.01585 0.02227 0.01832 0.18536 39 A12 -0.03309 0.00783 0.01936 0.20170 40 A13 -0.01205 0.00358 0.00346 0.23705 41 A14 0.08648 -0.02811 0.00017 0.25010 42 A15 0.01377 -0.00949 0.00130 0.26560 43 A16 0.05734 -0.09885 -0.00583 0.27251 44 A17 -0.00896 0.00073 0.00476 0.28531 45 A18 0.00651 -0.01760 -0.00424 0.30096 46 A19 0.05672 -0.00355 0.00203 0.30581 47 A20 -0.00103 0.00028 0.00409 0.31167 48 A21 0.09648 0.06775 0.00047 0.31310 49 A22 -0.13017 0.01356 -0.00037 0.31429 50 A23 0.08835 -0.05140 0.00082 0.31440 51 A24 0.07385 -0.04151 0.00037 0.32222 52 A25 -0.04545 -0.01907 -0.00093 0.32683 53 A26 -0.01721 0.00314 -0.00033 0.32686 54 A27 -0.02348 0.02246 -0.00685 0.32939 55 A28 -0.00429 0.01506 -0.00096 0.33034 56 A29 -0.01601 0.01455 -0.00107 0.34043 57 A30 -0.00916 0.01162 -0.01310 0.34707 58 A31 0.02047 -0.02212 -0.01033 0.36356 59 A32 -0.01179 0.01000 0.00566 0.41900 60 A33 0.02235 -0.03917 0.00717 0.42621 61 A34 -0.02727 0.04003 0.02011 0.48595 62 A35 0.09514 -0.07580 0.00193 0.96248 63 A36 0.07166 -0.00932 0.00674 0.96753 64 A37 -0.04072 -0.04120 0.000001000.00000 65 A38 -0.02880 0.00203 0.000001000.00000 66 A39 -0.01139 0.02539 0.000001000.00000 67 A40 -0.00511 0.01716 0.000001000.00000 68 A41 -0.02645 0.00287 0.000001000.00000 69 A42 0.00567 0.01846 0.000001000.00000 70 A43 0.01030 -0.01540 0.000001000.00000 71 A44 0.00310 0.00673 0.000001000.00000 72 A45 0.00875 -0.01120 0.000001000.00000 73 A46 0.00017 -0.00242 0.000001000.00000 74 A47 -0.00749 -0.00445 0.000001000.00000 75 A48 0.00525 -0.00573 0.000001000.00000 76 A49 -0.00096 0.02089 0.000001000.00000 77 A50 0.01215 -0.00304 0.000001000.00000 78 A51 -0.01083 0.00105 0.000001000.00000 79 A52 0.00115 -0.00713 0.000001000.00000 80 A53 0.02536 0.04876 0.000001000.00000 81 A54 0.03145 0.03440 0.000001000.00000 82 A55 -0.02435 -0.01377 0.000001000.00000 83 D1 0.01977 -0.01446 0.000001000.00000 84 D2 0.01196 -0.01683 0.000001000.00000 85 D3 -0.03264 -0.07443 0.000001000.00000 86 D4 -0.01457 0.01163 0.000001000.00000 87 D5 0.10319 -0.00070 0.000001000.00000 88 D6 -0.00269 0.01281 0.000001000.00000 89 D7 -0.00730 -0.01891 0.000001000.00000 90 D8 0.10664 -0.12465 0.000001000.00000 91 D9 -0.01258 0.00977 0.000001000.00000 92 D10 -0.01719 -0.02195 0.000001000.00000 93 D11 0.09675 -0.12769 0.000001000.00000 94 D12 -0.00613 -0.00457 0.000001000.00000 95 D13 0.07268 -0.02403 0.000001000.00000 96 D14 0.11854 -0.14961 0.000001000.00000 97 D15 -0.08886 0.01488 0.000001000.00000 98 D16 -0.01005 -0.00457 0.000001000.00000 99 D17 0.03581 -0.13016 0.000001000.00000 100 D18 -0.11350 0.13256 0.000001000.00000 101 D19 -0.03468 0.11311 0.000001000.00000 102 D20 0.01117 -0.01248 0.000001000.00000 103 D21 -0.01961 0.00800 0.000001000.00000 104 D22 -0.00235 0.00481 0.000001000.00000 105 D23 -0.01900 0.00640 0.000001000.00000 106 D24 -0.00145 0.01183 0.000001000.00000 107 D25 0.01581 0.00864 0.000001000.00000 108 D26 -0.00085 0.01024 0.000001000.00000 109 D27 -0.01208 0.01239 0.000001000.00000 110 D28 0.00518 0.00920 0.000001000.00000 111 D29 -0.01148 0.01079 0.000001000.00000 112 D30 -0.01885 0.06000 0.000001000.00000 113 D31 0.10893 -0.10375 0.000001000.00000 114 D32 0.01312 -0.00389 0.000001000.00000 115 D33 0.03640 0.10368 0.000001000.00000 116 D34 0.02900 -0.00670 0.000001000.00000 117 D35 0.02225 -0.00658 0.000001000.00000 118 D36 0.04553 0.10098 0.000001000.00000 119 D37 -0.10392 0.13075 0.000001000.00000 120 D38 -0.08064 0.23831 0.000001000.00000 121 D39 -0.08805 0.12793 0.000001000.00000 122 D40 0.02331 -0.00761 0.000001000.00000 123 D41 0.00973 -0.01756 0.000001000.00000 124 D42 0.01635 -0.01584 0.000001000.00000 125 D43 0.03553 0.00640 0.000001000.00000 126 D44 0.02195 -0.00355 0.000001000.00000 127 D45 0.02857 -0.00183 0.000001000.00000 128 D46 0.01948 0.01573 0.000001000.00000 129 D47 0.00590 0.00579 0.000001000.00000 130 D48 0.01252 0.00751 0.000001000.00000 131 D49 -0.01568 0.05350 0.000001000.00000 132 D50 -0.03114 0.05151 0.000001000.00000 133 D51 -0.02834 0.07162 0.000001000.00000 134 D52 0.00177 -0.03649 0.000001000.00000 135 D53 -0.02802 -0.01112 0.000001000.00000 136 D54 0.15257 -0.12262 0.000001000.00000 137 D55 0.12279 -0.09725 0.000001000.00000 138 D56 0.00960 0.00916 0.000001000.00000 139 D57 -0.02018 0.03454 0.000001000.00000 140 D58 0.01100 0.08803 0.000001000.00000 141 D59 0.02527 0.07619 0.000001000.00000 142 D60 0.02910 0.07679 0.000001000.00000 143 D61 -0.14813 0.17947 0.000001000.00000 144 D62 -0.13387 0.16763 0.000001000.00000 145 D63 -0.13004 0.16823 0.000001000.00000 146 D64 -0.00463 0.04901 0.000001000.00000 147 D65 0.00963 0.03717 0.000001000.00000 148 D66 0.01347 0.03777 0.000001000.00000 149 D67 0.01149 -0.03433 0.000001000.00000 150 D68 -0.05676 0.01400 0.000001000.00000 151 D69 0.04497 -0.06371 0.000001000.00000 152 D70 -0.02328 -0.01537 0.000001000.00000 153 D71 -0.01846 0.05330 0.000001000.00000 154 D72 -0.15681 0.10832 0.000001000.00000 155 D73 -0.00983 -0.03873 0.000001000.00000 156 D74 0.03866 0.02046 0.000001000.00000 157 D75 -0.09969 0.07548 0.000001000.00000 158 D76 0.04729 -0.07157 0.000001000.00000 159 D77 0.00813 0.01532 0.000001000.00000 160 D78 -0.05775 0.05881 0.000001000.00000 161 D79 -0.00180 0.05408 0.000001000.00000 162 D80 -0.01279 0.07827 0.000001000.00000 163 D81 -0.00355 0.07610 0.000001000.00000 164 D82 0.14704 -0.04009 0.000001000.00000 165 D83 0.13605 -0.01590 0.000001000.00000 166 D84 0.14529 -0.01807 0.000001000.00000 167 D85 0.00679 0.10118 0.000001000.00000 168 D86 -0.00420 0.12538 0.000001000.00000 169 D87 0.00504 0.12321 0.000001000.00000 170 D88 0.00918 -0.10094 0.000001000.00000 171 D89 -0.00126 -0.08733 0.000001000.00000 172 D90 -0.00248 -0.07767 0.000001000.00000 173 D91 0.01799 -0.13135 0.000001000.00000 174 D92 0.00755 -0.11774 0.000001000.00000 175 D93 0.00634 -0.10809 0.000001000.00000 176 D94 0.01074 -0.12586 0.000001000.00000 177 D95 0.00029 -0.11225 0.000001000.00000 178 D96 -0.00092 -0.10259 0.000001000.00000 179 D97 0.00065 -0.06759 0.000001000.00000 180 D98 0.01620 -0.07418 0.000001000.00000 181 D99 0.00697 -0.06752 0.000001000.00000 182 D100 -0.06143 0.16824 0.000001000.00000 RFO step: Lambda0=2.945624157D-03 Lambda=-3.57987528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.02933290 RMS(Int)= 0.00102219 Iteration 2 RMS(Cart)= 0.00082011 RMS(Int)= 0.00058254 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00058253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65855 0.00371 0.00000 0.00216 0.00208 2.66063 R2 2.65527 0.00500 0.00000 -0.00319 -0.00306 2.65221 R3 2.30991 0.00429 0.00000 -0.00300 -0.00300 2.30691 R4 2.30551 0.00328 0.00000 0.00229 0.00229 2.30780 R5 2.79317 0.00715 0.00000 0.00430 0.00411 2.79729 R6 2.70576 -0.00473 0.00000 -0.01400 -0.01477 2.69099 R7 3.82836 0.03034 0.00000 0.02762 0.02796 3.85632 R8 2.07951 0.00188 0.00000 -0.00752 -0.00714 2.07237 R9 2.81532 0.00544 0.00000 -0.00357 -0.00310 2.81222 R10 3.95633 0.02823 0.00000 0.04518 0.04521 4.00154 R11 2.06044 0.00076 0.00000 0.00070 0.00070 2.06114 R12 4.13236 0.02964 0.00000 0.16871 0.16886 4.30123 R13 2.66641 -0.00615 0.00000 -0.00697 -0.00704 2.65937 R14 2.84410 -0.00052 0.00000 -0.00636 -0.00750 2.83660 R15 2.08585 0.00037 0.00000 0.00067 0.00067 2.08652 R16 2.60520 0.01346 0.00000 0.02028 0.02050 2.62569 R17 2.07579 0.00117 0.00000 0.00097 0.00097 2.07676 R18 2.65385 -0.00603 0.00000 -0.00818 -0.00821 2.64564 R19 2.09968 -0.00120 0.00000 -0.01351 -0.01375 2.08593 R20 2.82399 0.00108 0.00000 -0.00978 -0.00951 2.81447 R21 2.08470 -0.00023 0.00000 -0.00136 -0.00136 2.08334 R22 2.85081 0.00339 0.00000 0.00712 0.00741 2.85822 R23 2.12022 -0.00017 0.00000 -0.00107 -0.00107 2.11915 R24 2.13002 -0.00012 0.00000 -0.00224 -0.00224 2.12778 R25 2.11175 0.00042 0.00000 0.00084 0.00084 2.11259 R26 2.17314 0.00132 0.00000 -0.01509 -0.01619 2.15694 R27 3.02140 0.02419 0.00000 0.19377 0.19454 3.21595 A1 1.88687 -0.00062 0.00000 -0.00034 -0.00032 1.88655 A2 2.02542 0.00048 0.00000 0.00295 0.00306 2.02848 A3 1.90523 -0.00111 0.00000 -0.00565 -0.00592 1.89931 A4 2.35253 0.00064 0.00000 0.00266 0.00277 2.35530 A5 1.86640 0.00090 0.00000 0.00320 0.00338 1.86979 A6 1.73932 0.00262 0.00000 -0.00767 -0.00846 1.73086 A7 2.18876 -0.00107 0.00000 -0.00705 -0.00681 2.18195 A8 1.84375 -0.00110 0.00000 0.00149 0.00144 1.84519 A9 2.20751 -0.00076 0.00000 -0.00630 -0.00799 2.19953 A10 1.36061 0.00231 0.00000 0.04628 0.04722 1.40783 A11 1.85020 0.00173 0.00000 0.00279 0.00268 1.85288 A12 1.92473 -0.00122 0.00000 -0.00253 -0.00300 1.92173 A13 2.26725 -0.00183 0.00000 -0.01708 -0.01882 2.24844 A14 1.61600 0.00143 0.00000 0.01023 0.01025 1.62624 A15 2.15867 -0.00061 0.00000 0.00381 0.00181 2.16048 A16 1.32394 0.00447 0.00000 0.06576 0.06639 1.39032 A17 2.02633 -0.00069 0.00000 0.00128 0.00012 2.02645 A18 1.90879 -0.00116 0.00000 -0.00025 -0.00100 1.90779 A19 1.54441 0.00381 0.00000 -0.02007 -0.02037 1.52404 A20 2.33263 0.00223 0.00000 0.01348 0.01195 2.34458 A21 1.54440 0.00182 0.00000 -0.02254 -0.02238 1.52202 A22 1.77224 -0.00699 0.00000 -0.03257 -0.03199 1.74025 A23 1.60561 0.00341 0.00000 0.02189 0.02255 1.62816 A24 1.53742 0.00211 0.00000 0.03106 0.03127 1.56869 A25 1.90277 -0.00285 0.00000 -0.02454 -0.02461 1.87817 A26 2.17761 -0.00171 0.00000 -0.02292 -0.02370 2.15391 A27 2.04519 0.00007 0.00000 0.00398 0.00416 2.04935 A28 2.00273 0.00047 0.00000 0.00641 0.00629 2.00902 A29 2.05651 -0.00123 0.00000 0.00285 0.00215 2.05866 A30 2.08842 0.00074 0.00000 -0.00654 -0.00634 2.08208 A31 2.12639 -0.00003 0.00000 0.00055 0.00082 2.12722 A32 2.05641 -0.00014 0.00000 -0.00323 -0.00393 2.05248 A33 2.12547 0.00065 0.00000 0.01207 0.01146 2.13692 A34 2.06265 -0.00158 0.00000 -0.02309 -0.02317 2.03948 A35 1.49122 0.00281 0.00000 0.03581 0.03641 1.52764 A36 1.74490 0.00359 0.00000 0.02690 0.02765 1.77255 A37 1.79113 -0.00284 0.00000 -0.01071 -0.01119 1.77994 A38 2.10296 -0.00152 0.00000 -0.02367 -0.02538 2.07758 A39 2.11046 -0.00039 0.00000 -0.00800 -0.00816 2.10230 A40 2.01519 0.00059 0.00000 0.01218 0.01217 2.02736 A41 1.94976 -0.00187 0.00000 -0.00889 -0.00976 1.94000 A42 1.94537 -0.00080 0.00000 -0.00709 -0.00693 1.93844 A43 1.86356 0.00168 0.00000 0.00479 0.00518 1.86874 A44 1.90907 0.00066 0.00000 0.00426 0.00484 1.91391 A45 1.93149 0.00064 0.00000 0.00636 0.00621 1.93770 A46 1.86236 -0.00020 0.00000 0.00113 0.00098 1.86334 A47 1.93225 0.00212 0.00000 0.01222 0.01220 1.94445 A48 1.94256 -0.00133 0.00000 -0.00265 -0.00261 1.93994 A49 1.90264 -0.00032 0.00000 -0.00313 -0.00420 1.89845 A50 1.97758 -0.00045 0.00000 0.00023 0.00031 1.97789 A51 1.86158 -0.00163 0.00000 -0.01288 -0.01200 1.84958 A52 1.84187 0.00155 0.00000 0.00505 0.00512 1.84698 A53 1.47961 0.00682 0.00000 0.01512 0.01491 1.49452 A54 1.85575 0.00812 0.00000 0.02641 0.02564 1.88139 A55 1.81005 -0.00232 0.00000 -0.03713 -0.03844 1.77161 D1 -3.03568 0.00108 0.00000 0.03158 0.03148 -3.00420 D2 0.10204 0.00214 0.00000 0.02288 0.02265 0.12469 D3 2.93124 0.00047 0.00000 0.03659 0.03616 2.96740 D4 -0.04840 -0.00172 0.00000 -0.04011 -0.03994 -0.08834 D5 -1.82349 0.00440 0.00000 0.00155 0.00114 -1.82235 D6 -0.11757 -0.00205 0.00000 0.00308 0.00330 -0.11427 D7 1.79765 -0.00197 0.00000 0.00268 0.00257 1.80022 D8 -3.05390 0.00261 0.00000 0.05373 0.05407 -2.99983 D9 3.01911 -0.00071 0.00000 -0.00794 -0.00790 3.01121 D10 -1.34885 -0.00063 0.00000 -0.00834 -0.00862 -1.35748 D11 0.08278 0.00395 0.00000 0.04271 0.04287 0.12566 D12 0.08413 0.00099 0.00000 -0.02600 -0.02613 0.05800 D13 1.81169 0.00290 0.00000 -0.01423 -0.01456 1.79713 D14 -2.93131 0.00729 0.00000 0.06646 0.06533 -2.86597 D15 -1.75729 -0.00182 0.00000 -0.01926 -0.01856 -1.77585 D16 -0.02972 0.00009 0.00000 -0.00750 -0.00699 -0.03671 D17 1.51047 0.00447 0.00000 0.07319 0.07290 1.58336 D18 3.01760 -0.00377 0.00000 -0.07744 -0.07735 2.94025 D19 -1.53802 -0.00186 0.00000 -0.06568 -0.06579 -1.60380 D20 0.00217 0.00252 0.00000 0.01501 0.01410 0.01628 D21 -0.86631 -0.00157 0.00000 -0.00165 -0.00157 -0.86788 D22 -3.04331 0.00016 0.00000 0.02105 0.02058 -3.02273 D23 1.22288 -0.00075 0.00000 0.00598 0.00613 1.22901 D24 1.06686 0.00004 0.00000 -0.00056 -0.00059 1.06627 D25 -1.11014 0.00177 0.00000 0.02214 0.02156 -1.08858 D26 -3.12714 0.00086 0.00000 0.00707 0.00711 -3.12002 D27 -3.03709 -0.00024 0.00000 0.00170 0.00100 -3.03608 D28 1.06910 0.00149 0.00000 0.02439 0.02315 1.09225 D29 -0.94790 0.00059 0.00000 0.00933 0.00871 -0.93919 D30 -2.73914 0.00660 0.00000 0.04804 0.04593 -2.69321 D31 0.64739 0.01198 0.00000 0.10744 0.10487 0.75227 D32 -0.02483 0.00036 0.00000 0.04136 0.04138 0.01656 D33 -2.96494 -0.00187 0.00000 -0.05202 -0.05224 -3.01717 D34 1.58922 0.00171 0.00000 0.00784 0.00784 1.59705 D35 -1.97886 0.00089 0.00000 0.04021 0.04069 -1.93816 D36 1.36422 -0.00134 0.00000 -0.05317 -0.05292 1.31130 D37 3.00051 -0.00556 0.00000 -0.04573 -0.04615 2.95436 D38 0.06040 -0.00780 0.00000 -0.13912 -0.13976 -0.07937 D39 -1.66863 -0.00422 0.00000 -0.07925 -0.07969 -1.74833 D40 -1.05324 0.00063 0.00000 0.01556 0.01524 -1.03800 D41 1.04439 -0.00044 0.00000 -0.00258 -0.00289 1.04150 D42 3.12351 0.00054 0.00000 0.01656 0.01635 3.13986 D43 0.83382 0.00287 0.00000 0.02227 0.02175 0.85557 D44 2.93145 0.00180 0.00000 0.00414 0.00362 2.93507 D45 -1.27262 0.00279 0.00000 0.02328 0.02286 -1.24976 D46 3.00036 0.00132 0.00000 0.01579 0.01560 3.01596 D47 -1.18520 0.00025 0.00000 -0.00234 -0.00253 -1.18773 D48 0.89392 0.00124 0.00000 0.01680 0.01671 0.91063 D49 1.68546 0.00076 0.00000 -0.01187 -0.01193 1.67353 D50 -2.57028 -0.00016 0.00000 -0.00879 -0.00926 -2.57954 D51 -0.22500 0.00147 0.00000 -0.00602 -0.00626 -0.23125 D52 -1.14103 0.00113 0.00000 -0.00537 -0.00514 -1.14618 D53 1.83872 -0.00235 0.00000 -0.02657 -0.02632 1.81240 D54 0.41329 0.00603 0.00000 0.04710 0.04669 0.45998 D55 -2.89014 0.00254 0.00000 0.02590 0.02551 -2.86463 D56 -3.10647 0.00245 0.00000 0.00941 0.00921 -3.09727 D57 -0.12672 -0.00103 0.00000 -0.01179 -0.01197 -0.13869 D58 1.59242 0.00022 0.00000 -0.01367 -0.01400 1.57842 D59 -2.47470 0.00024 0.00000 -0.00595 -0.00611 -2.48081 D60 -0.45016 0.00116 0.00000 -0.00321 -0.00391 -0.45406 D61 0.00241 -0.00543 0.00000 -0.06232 -0.06213 -0.05972 D62 2.21847 -0.00542 0.00000 -0.05460 -0.05424 2.16423 D63 -2.04017 -0.00449 0.00000 -0.05186 -0.05203 -2.09220 D64 -2.76913 -0.00187 0.00000 -0.02517 -0.02521 -2.79434 D65 -0.55307 -0.00186 0.00000 -0.01745 -0.01732 -0.57039 D66 1.47147 -0.00093 0.00000 -0.01471 -0.01511 1.45636 D67 -0.19967 -0.00096 0.00000 0.02894 0.02905 -0.17063 D68 2.64133 -0.00531 0.00000 -0.02910 -0.02963 2.61170 D69 3.10749 0.00253 0.00000 0.05132 0.05150 -3.12419 D70 -0.33469 -0.00181 0.00000 -0.00672 -0.00717 -0.34186 D71 1.30976 0.00062 0.00000 -0.03648 -0.03630 1.27347 D72 -0.41637 -0.00518 0.00000 -0.08832 -0.08788 -0.50424 D73 3.08989 -0.00104 0.00000 -0.02802 -0.02824 3.06165 D74 -1.54226 0.00442 0.00000 0.01340 0.01319 -1.52907 D75 3.01480 -0.00137 0.00000 -0.03845 -0.03839 2.97641 D76 0.23787 0.00277 0.00000 0.02186 0.02125 0.25912 D77 -1.62364 0.00324 0.00000 0.02913 0.02917 -1.59447 D78 1.21633 -0.00088 0.00000 -0.02581 -0.02597 1.19036 D79 -0.76938 -0.00035 0.00000 0.01074 0.01039 -0.75899 D80 1.37229 -0.00143 0.00000 0.00469 0.00472 1.37702 D81 -2.88328 -0.00111 0.00000 0.00510 0.00524 -2.87804 D82 0.81132 0.00480 0.00000 0.06438 0.06371 0.87502 D83 2.95299 0.00372 0.00000 0.05834 0.05804 3.01103 D84 -1.30258 0.00404 0.00000 0.05874 0.05855 -1.24402 D85 -2.67598 0.00071 0.00000 0.00367 0.00293 -2.67306 D86 -0.53431 -0.00037 0.00000 -0.00238 -0.00274 -0.53705 D87 1.49331 -0.00006 0.00000 -0.00197 -0.00223 1.49108 D88 -0.55429 -0.00071 0.00000 0.00355 0.00392 -0.55037 D89 -2.75087 -0.00028 0.00000 -0.00292 -0.00273 -2.75360 D90 1.51341 -0.00090 0.00000 -0.00117 -0.00167 1.51173 D91 -2.71654 0.00114 0.00000 0.01571 0.01603 -2.70051 D92 1.37006 0.00157 0.00000 0.00924 0.00938 1.37944 D93 -0.64884 0.00095 0.00000 0.01099 0.01044 -0.63841 D94 1.51969 0.00061 0.00000 0.00800 0.00815 1.52783 D95 -0.67690 0.00104 0.00000 0.00153 0.00150 -0.67540 D96 -2.69580 0.00042 0.00000 0.00328 0.00256 -2.69325 D97 -0.04952 0.00308 0.00000 0.01991 0.02073 -0.02880 D98 -2.13650 0.00166 0.00000 0.01438 0.01526 -2.12124 D99 2.03859 0.00220 0.00000 0.01798 0.01831 2.05690 D100 1.15175 -0.00459 0.00000 -0.06303 -0.06231 1.08944 Item Value Threshold Converged? Maximum Force 0.030342 0.000450 NO RMS Force 0.005146 0.000300 NO Maximum Displacement 0.155197 0.001800 NO RMS Displacement 0.029521 0.001200 NO Predicted change in Energy=-1.824130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.138571 -7.118257 0.837921 2 8 0 -3.133013 -6.894046 -0.131544 3 8 0 0.995627 -6.848044 1.442422 4 6 0 -0.049089 -6.284704 1.154968 5 6 0 -0.476697 -4.872795 1.033176 6 6 0 -1.793060 -4.878561 0.490073 7 6 0 -2.182788 -6.309217 0.363747 8 6 0 -0.697116 -4.427820 3.012514 9 6 0 -1.479929 -5.569651 3.265221 10 6 0 -2.729114 -5.649432 2.662096 11 6 0 -3.212044 -4.504747 2.016719 12 6 0 -2.781128 -3.164615 2.503066 13 6 0 -1.276962 -3.093046 2.644608 14 1 0 0.311068 -4.393018 3.461373 15 1 0 -1.026456 -6.430020 3.776955 16 1 0 -3.190867 -6.612074 2.381850 17 1 0 -4.162349 -4.536847 1.458774 18 1 0 -3.134283 -2.353169 1.814309 19 1 0 -0.936261 -2.296625 3.351302 20 1 0 -0.879004 -2.789854 1.618689 21 1 0 -3.288620 -2.993536 3.493517 22 1 0 0.191291 -4.005335 1.095988 23 1 0 -2.351276 -4.055952 0.041348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.228885 0.000000 3 O 2.234556 4.418727 0.000000 4 C 1.407943 3.396616 1.221234 0.000000 5 C 2.349106 3.535256 2.497365 1.480260 0.000000 6 C 2.359151 2.498812 3.544378 2.336827 1.424011 7 C 1.403487 1.220764 3.399441 2.275809 2.328559 8 C 3.487433 4.679847 3.344855 2.705261 2.040678 9 C 2.899395 4.003089 3.329454 2.647975 2.544426 10 C 2.831058 3.084903 4.098533 3.139672 2.886161 11 C 3.538261 3.214037 4.850295 3.730302 2.930007 12 C 4.593690 4.579699 5.381124 4.360775 3.223175 13 C 4.414249 5.059599 4.550816 3.730064 2.530739 14 H 4.051035 5.570089 3.251452 3.004612 2.597480 15 H 3.020623 4.464221 3.116667 2.801996 3.202422 16 H 2.617605 2.529823 4.297085 3.388684 3.494385 17 H 4.023974 3.024076 5.652134 4.479533 3.725322 18 H 5.257592 4.940234 6.115421 5.040846 3.744523 19 H 5.441153 6.171889 5.300135 4.638505 3.495934 20 H 4.405911 4.998827 4.473726 3.621847 2.200755 21 H 5.356139 5.327219 6.117108 5.176405 4.182320 22 H 3.394910 4.571923 2.974554 2.292768 1.096650 23 H 3.388642 2.948861 4.578269 3.392278 2.272664 6 7 8 9 10 6 C 0.000000 7 C 1.488161 0.000000 8 C 2.786929 3.572512 0.000000 9 C 2.876996 3.075633 1.407279 0.000000 10 C 2.487594 2.452793 2.396694 1.389456 0.000000 11 C 2.117522 2.654768 2.705992 2.386002 1.400013 12 C 2.822415 3.850093 2.489645 2.838697 2.490443 13 C 2.845425 4.045566 1.501065 2.561236 2.940095 14 H 3.673109 4.414343 1.104138 2.151885 3.385281 15 H 3.714607 3.605785 2.168327 1.098974 2.179742 16 H 2.921943 2.276112 3.374536 2.189589 1.103827 17 H 2.582378 2.873854 3.799188 3.394895 2.177152 18 H 3.151204 4.319698 3.417552 3.897153 3.427573 19 H 3.948053 5.155599 2.171165 3.318988 3.864018 20 H 2.544007 3.957354 2.158417 3.286252 3.562133 21 H 3.848467 4.691702 3.000738 3.155924 2.838678 22 H 2.251068 3.388259 2.154259 3.153670 3.699258 23 H 1.090708 2.282440 3.420871 3.666591 3.090349 11 12 13 14 15 11 C 0.000000 12 C 1.489354 0.000000 13 C 2.476225 1.512506 0.000000 14 H 3.809439 3.462514 2.208816 0.000000 15 H 3.403220 3.919763 3.532755 2.457222 0.000000 16 H 2.138831 3.473838 4.014428 4.284055 2.581499 17 H 1.102457 2.209375 3.437473 4.903320 4.334962 18 H 2.162477 1.121406 2.164823 4.329463 4.991557 19 H 3.440363 2.208268 1.117935 2.441886 4.156233 20 H 2.922732 2.130879 1.141405 2.716963 4.234462 21 H 2.114369 1.125971 2.185708 3.862297 4.123973 22 H 3.560878 3.394401 2.320832 2.399935 3.814393 23 H 2.201006 2.653169 2.976290 4.347213 4.620185 16 17 18 19 20 16 H 0.000000 17 H 2.470306 0.000000 18 H 4.296927 2.439626 0.000000 19 H 4.964492 4.359805 2.682694 0.000000 20 H 4.531721 3.722622 2.305482 1.802359 0.000000 21 H 3.786711 2.699146 1.803783 2.457540 3.059856 22 H 4.459543 4.400943 3.782206 3.045899 1.701806 23 H 3.566037 2.349540 2.579915 4.006655 2.501718 21 22 23 21 H 0.000000 22 H 4.345304 0.000000 23 H 3.731596 2.753085 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.988662 0.169090 0.263316 2 8 0 -1.641205 2.338965 -0.109307 3 8 0 -2.148108 -2.048176 0.036278 4 6 0 -1.494912 -1.052223 -0.233582 5 6 0 -0.259631 -0.789268 -1.005661 6 6 0 -0.110385 0.624410 -1.089589 7 6 0 -1.222955 1.206552 -0.290889 8 6 0 1.118911 -1.410429 0.364794 9 6 0 0.547584 -0.651953 1.403417 10 6 0 0.586359 0.732800 1.295976 11 6 0 1.369875 1.282375 0.274161 12 6 0 2.566913 0.534241 -0.200783 13 6 0 2.221242 -0.903446 -0.518965 14 1 0 1.045246 -2.509666 0.438094 15 1 0 -0.057002 -1.158017 2.169001 16 1 0 -0.192777 1.382446 1.731110 17 1 0 1.375569 2.370701 0.098304 18 1 0 3.015426 1.023363 -1.104744 19 1 0 3.105283 -1.587268 -0.493699 20 1 0 1.855993 -0.906751 -1.600347 21 1 0 3.338999 0.592613 0.616705 22 1 0 0.272945 -1.531209 -1.612726 23 1 0 0.526116 1.206397 -1.757273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3039242 0.9310896 0.6869800 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.6524498187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001966 -0.005841 0.000955 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) = -0.172909369752E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 8 0.004345229 -0.005864740 -0.002255062 2 8 -0.006092596 -0.002644613 0.000545254 3 8 -0.001000448 0.000063327 0.001388008 4 6 0.007179927 -0.003048963 -0.004669494 5 6 -0.006191833 0.002066999 -0.004333982 6 6 0.004319804 0.000502854 0.005412139 7 6 0.007365082 0.002896705 -0.027421946 8 6 -0.006375315 -0.001837457 0.014359992 9 6 0.003051660 0.008205484 0.010429570 10 6 -0.008122829 0.002742687 0.002988975 11 6 -0.005248874 -0.000952763 0.009230795 12 6 -0.004429181 0.003336511 0.002962834 13 6 -0.001381296 0.002310533 -0.001159052 14 1 0.001972599 -0.000530492 -0.004452423 15 1 -0.000941409 -0.001521086 0.000010715 16 1 -0.004650533 -0.003411560 0.016459621 17 1 0.000765095 -0.001586401 -0.001479876 18 1 -0.000242112 -0.000283525 -0.000676078 19 1 -0.004113645 -0.001328059 0.003850712 20 1 -0.003350251 0.012226683 0.012116330 21 1 0.001334730 0.001126260 0.000638423 22 1 0.014232677 -0.011223837 -0.021537147 23 1 0.007573519 -0.001244546 -0.012408308 ------------------------------------------------------------------- Cartesian Forces: Max 0.027421946 RMS 0.007101186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021123072 RMS 0.003451390 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 --- -0.03416 0.00985 0.01307 0.01503 0.01791 Eigenvalues --- 0.02117 0.02249 0.02518 0.02561 0.02714 Eigenvalues --- 0.03112 0.03284 0.03526 0.03776 0.04393 Eigenvalues --- 0.04688 0.05094 0.05271 0.05419 0.06247 Eigenvalues --- 0.06316 0.06589 0.07378 0.07860 0.08242 Eigenvalues --- 0.08327 0.08996 0.09550 0.09853 0.10778 Eigenvalues --- 0.11819 0.13241 0.13852 0.14977 0.15641 Eigenvalues --- 0.16159 0.18028 0.18438 0.20118 0.23783 Eigenvalues --- 0.25007 0.26561 0.27475 0.28636 0.30219 Eigenvalues --- 0.30601 0.31271 0.31327 0.31429 0.31444 Eigenvalues --- 0.32293 0.32684 0.32686 0.32936 0.33036 Eigenvalues --- 0.34043 0.34640 0.36338 0.41880 0.42664 Eigenvalues --- 0.48371 0.96250 0.967301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 D61 D62 1 0.38569 0.37157 0.20924 0.17912 0.17447 D100 D63 D14 D37 D11 1 0.17206 0.16962 -0.14906 0.14009 -0.13766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00425 0.02098 0.00647 -0.03416 2 R2 0.00371 0.02516 0.00578 0.00985 3 R3 0.00144 0.01053 -0.00730 0.01307 4 R4 0.00155 0.00726 -0.00994 0.01503 5 R5 -0.00431 0.01552 0.00441 0.01791 6 R6 0.06603 -0.08134 0.00193 0.02117 7 R7 0.10034 0.37157 0.00568 0.02249 8 R8 0.01553 -0.00519 0.00959 0.02518 9 R9 0.00732 0.00940 0.00042 0.02561 10 R10 0.10820 0.38569 0.00259 0.02714 11 R11 0.00488 -0.00735 0.00494 0.03112 12 R12 0.61714 -0.01184 0.00027 0.03284 13 R13 0.03494 -0.07984 -0.00296 0.03526 14 R14 0.00721 -0.01168 0.00042 0.03776 15 R15 0.00365 0.00038 0.01944 0.04393 16 R16 -0.04027 0.09670 0.00995 0.04688 17 R17 -0.00113 0.00712 0.00186 0.05094 18 R18 0.01312 -0.07486 -0.00478 0.05271 19 R19 -0.01312 0.01322 -0.00061 0.05419 20 R20 0.00306 -0.00765 -0.00873 0.06247 21 R21 0.00328 -0.00356 0.00242 0.06316 22 R22 -0.00426 0.01696 -0.00223 0.06589 23 R23 -0.00110 -0.00186 -0.00436 0.07378 24 R24 -0.00109 0.00160 0.00190 0.07860 25 R25 -0.00185 -0.00011 0.00012 0.08242 26 R26 -0.01318 -0.00308 0.00200 0.08327 27 R27 0.36828 0.04237 0.00699 0.08996 28 A1 0.00858 -0.00687 -0.00134 0.09550 29 A2 -0.00200 0.00490 0.00415 0.09853 30 A3 0.00269 -0.01417 -0.00332 0.10778 31 A4 -0.00083 0.00913 -0.00147 0.11819 32 A5 -0.00272 0.01716 0.00934 0.13241 33 A6 0.07807 -0.01967 -0.00551 0.13852 34 A7 -0.00401 0.00523 0.01621 0.14977 35 A8 -0.02824 -0.02602 0.00052 0.15641 36 A9 -0.02274 0.01255 0.00439 0.16159 37 A10 0.05469 -0.07781 0.00711 0.18028 38 A11 -0.01436 0.02096 0.00729 0.18438 39 A12 -0.03048 0.01034 0.00912 0.20118 40 A13 -0.01866 0.00697 0.00117 0.23783 41 A14 0.08432 -0.02684 -0.00010 0.25007 42 A15 0.00538 -0.00158 0.00156 0.26561 43 A16 0.06872 -0.09354 -0.00223 0.27475 44 A17 -0.00623 0.00446 0.00224 0.28636 45 A18 0.00500 -0.01601 0.00010 0.30219 46 A19 0.05093 -0.01620 0.00214 0.30601 47 A20 0.00073 0.00593 -0.00358 0.31271 48 A21 0.08348 0.05201 0.00274 0.31327 49 A22 -0.12451 0.01015 0.00005 0.31429 50 A23 0.08648 -0.05381 0.00130 0.31444 51 A24 0.07562 -0.03910 -0.00179 0.32293 52 A25 -0.04270 -0.01948 -0.00034 0.32684 53 A26 -0.02587 0.00033 -0.00049 0.32686 54 A27 -0.02041 0.02652 -0.00206 0.32936 55 A28 -0.00399 0.01780 -0.00130 0.33036 56 A29 -0.01641 0.01717 -0.00081 0.34043 57 A30 -0.00816 0.00564 -0.00864 0.34640 58 A31 0.01994 -0.01899 -0.00489 0.36338 59 A32 -0.01241 0.01175 0.00257 0.41880 60 A33 0.02242 -0.03397 0.00035 0.42664 61 A34 -0.02784 0.02727 0.01628 0.48371 62 A35 0.09629 -0.07190 -0.00191 0.96250 63 A36 0.07093 -0.00576 0.00653 0.96730 64 A37 -0.03548 -0.04061 0.000001000.00000 65 A38 -0.03791 -0.00095 0.000001000.00000 66 A39 -0.01290 0.02651 0.000001000.00000 67 A40 -0.00417 0.02304 0.000001000.00000 68 A41 -0.02645 0.00275 0.000001000.00000 69 A42 0.00379 0.01324 0.000001000.00000 70 A43 0.01107 -0.01671 0.000001000.00000 71 A44 0.00457 0.00883 0.000001000.00000 72 A45 0.00808 -0.00634 0.000001000.00000 73 A46 0.00029 -0.00255 0.000001000.00000 74 A47 -0.00381 0.00070 0.000001000.00000 75 A48 0.00273 -0.00600 0.000001000.00000 76 A49 -0.00278 0.01793 0.000001000.00000 77 A50 0.00974 -0.00035 0.000001000.00000 78 A51 -0.00973 -0.00146 0.000001000.00000 79 A52 0.00306 -0.01001 0.000001000.00000 80 A53 0.01140 0.05965 0.000001000.00000 81 A54 0.02494 0.03524 0.000001000.00000 82 A55 -0.02861 -0.01393 0.000001000.00000 83 D1 0.01882 0.00349 0.000001000.00000 84 D2 0.00958 -0.00632 0.000001000.00000 85 D3 -0.02054 -0.06069 0.000001000.00000 86 D4 -0.01576 -0.00603 0.000001000.00000 87 D5 0.09844 -0.01100 0.000001000.00000 88 D6 0.00188 0.01416 0.000001000.00000 89 D7 0.00059 -0.01677 0.000001000.00000 90 D8 0.12098 -0.12513 0.000001000.00000 91 D9 -0.00984 0.00163 0.000001000.00000 92 D10 -0.01114 -0.02931 0.000001000.00000 93 D11 0.10926 -0.13766 0.000001000.00000 94 D12 -0.01080 -0.01684 0.000001000.00000 95 D13 0.06700 -0.03448 0.000001000.00000 96 D14 0.12683 -0.14906 0.000001000.00000 97 D15 -0.08539 0.00887 0.000001000.00000 98 D16 -0.00760 -0.00877 0.000001000.00000 99 D17 0.05223 -0.12335 0.000001000.00000 100 D18 -0.12786 0.12288 0.000001000.00000 101 D19 -0.05007 0.10524 0.000001000.00000 102 D20 0.00976 -0.00934 0.000001000.00000 103 D21 -0.02022 0.01056 0.000001000.00000 104 D22 -0.00246 0.01476 0.000001000.00000 105 D23 -0.01832 0.01273 0.000001000.00000 106 D24 -0.00274 0.01461 0.000001000.00000 107 D25 0.01502 0.01882 0.000001000.00000 108 D26 -0.00084 0.01678 0.000001000.00000 109 D27 -0.01376 0.00997 0.000001000.00000 110 D28 0.00400 0.01418 0.000001000.00000 111 D29 -0.01186 0.01214 0.000001000.00000 112 D30 -0.01890 0.06697 0.000001000.00000 113 D31 0.11885 -0.09868 0.000001000.00000 114 D32 0.01648 0.01513 0.000001000.00000 115 D33 0.02290 0.08428 0.000001000.00000 116 D34 0.02821 -0.00149 0.000001000.00000 117 D35 0.02296 0.00949 0.000001000.00000 118 D36 0.02938 0.07864 0.000001000.00000 119 D37 -0.11599 0.14009 0.000001000.00000 120 D38 -0.10957 0.20924 0.000001000.00000 121 D39 -0.10426 0.12347 0.000001000.00000 122 D40 0.02244 -0.00323 0.000001000.00000 123 D41 0.00849 -0.01968 0.000001000.00000 124 D42 0.01705 -0.01144 0.000001000.00000 125 D43 0.03553 0.01043 0.000001000.00000 126 D44 0.02158 -0.00602 0.000001000.00000 127 D45 0.03015 0.00221 0.000001000.00000 128 D46 0.02183 0.01889 0.000001000.00000 129 D47 0.00788 0.00244 0.000001000.00000 130 D48 0.01645 0.01067 0.000001000.00000 131 D49 -0.01766 0.04654 0.000001000.00000 132 D50 -0.03424 0.04831 0.000001000.00000 133 D51 -0.02991 0.06535 0.000001000.00000 134 D52 0.00412 -0.04169 0.000001000.00000 135 D53 -0.02133 -0.02094 0.000001000.00000 136 D54 0.15008 -0.12423 0.000001000.00000 137 D55 0.12463 -0.10349 0.000001000.00000 138 D56 0.00878 0.00504 0.000001000.00000 139 D57 -0.01668 0.02578 0.000001000.00000 140 D58 -0.00299 0.08879 0.000001000.00000 141 D59 0.00914 0.08413 0.000001000.00000 142 D60 0.01275 0.07929 0.000001000.00000 143 D61 -0.15554 0.17912 0.000001000.00000 144 D62 -0.14341 0.17447 0.000001000.00000 145 D63 -0.13981 0.16962 0.000001000.00000 146 D64 -0.01379 0.05054 0.000001000.00000 147 D65 -0.00166 0.04589 0.000001000.00000 148 D66 0.00195 0.04104 0.000001000.00000 149 D67 0.01749 -0.02220 0.000001000.00000 150 D68 -0.04537 -0.00006 0.000001000.00000 151 D69 0.04688 -0.04637 0.000001000.00000 152 D70 -0.01597 -0.02423 0.000001000.00000 153 D71 -0.02596 0.04060 0.000001000.00000 154 D72 -0.15825 0.08741 0.000001000.00000 155 D73 -0.01128 -0.04698 0.000001000.00000 156 D74 0.02306 0.03229 0.000001000.00000 157 D75 -0.10922 0.07910 0.000001000.00000 158 D76 0.03775 -0.05528 0.000001000.00000 159 D77 0.00445 0.03331 0.000001000.00000 160 D78 -0.05509 0.05242 0.000001000.00000 161 D79 -0.00622 0.06564 0.000001000.00000 162 D80 -0.01625 0.08819 0.000001000.00000 163 D81 -0.00747 0.08249 0.000001000.00000 164 D82 0.13758 -0.02189 0.000001000.00000 165 D83 0.12755 0.00066 0.000001000.00000 166 D84 0.13633 -0.00505 0.000001000.00000 167 D85 -0.00486 0.10800 0.000001000.00000 168 D86 -0.01489 0.13055 0.000001000.00000 169 D87 -0.00610 0.12484 0.000001000.00000 170 D88 0.01982 -0.11073 0.000001000.00000 171 D89 0.01145 -0.10290 0.000001000.00000 172 D90 0.00863 -0.08972 0.000001000.00000 173 D91 0.02980 -0.13556 0.000001000.00000 174 D92 0.02143 -0.12773 0.000001000.00000 175 D93 0.01861 -0.11455 0.000001000.00000 176 D94 0.02171 -0.13408 0.000001000.00000 177 D95 0.01334 -0.12625 0.000001000.00000 178 D96 0.01052 -0.11307 0.000001000.00000 179 D97 0.01702 -0.07297 0.000001000.00000 180 D98 0.02840 -0.08240 0.000001000.00000 181 D99 0.02048 -0.07626 0.000001000.00000 182 D100 -0.08357 0.17206 0.000001000.00000 RFO step: Lambda0=1.184682318D-03 Lambda=-2.27577880D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.02631254 RMS(Int)= 0.00072412 Iteration 2 RMS(Cart)= 0.00062548 RMS(Int)= 0.00039658 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00039658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 0.00242 0.00000 0.00335 0.00340 2.66402 R2 2.65221 0.00616 0.00000 0.00777 0.00780 2.66001 R3 2.30691 0.00579 0.00000 0.00103 0.00103 2.30794 R4 2.30780 -0.00056 0.00000 -0.00196 -0.00196 2.30583 R5 2.79729 0.00567 0.00000 0.00847 0.00847 2.80575 R6 2.69099 -0.00106 0.00000 -0.00600 -0.00642 2.68457 R7 3.85632 0.02112 0.00000 0.03917 0.03946 3.89578 R8 2.07237 0.00281 0.00000 0.00015 0.00041 2.07278 R9 2.81222 0.00509 0.00000 0.00117 0.00130 2.81351 R10 4.00154 0.01724 0.00000 0.03696 0.03687 4.03840 R11 2.06114 0.00029 0.00000 0.00027 0.00027 2.06140 R12 4.30123 0.02064 0.00000 0.17346 0.17358 4.47480 R13 2.65937 -0.00243 0.00000 -0.00429 -0.00448 2.65489 R14 2.83660 0.00079 0.00000 0.00190 0.00107 2.83767 R15 2.08652 -0.00003 0.00000 -0.00056 -0.00056 2.08596 R16 2.62569 0.00348 0.00000 -0.00025 -0.00026 2.62543 R17 2.07676 0.00081 0.00000 0.00119 0.00119 2.07795 R18 2.64564 -0.00112 0.00000 0.00195 0.00215 2.64779 R19 2.08593 0.00191 0.00000 -0.00384 -0.00402 2.08191 R20 2.81447 0.00435 0.00000 0.01216 0.01234 2.82681 R21 2.08334 0.00014 0.00000 -0.00001 -0.00001 2.08333 R22 2.85822 0.00131 0.00000 0.00372 0.00399 2.86221 R23 2.11915 0.00029 0.00000 0.00077 0.00077 2.11992 R24 2.12778 0.00013 0.00000 -0.00088 -0.00088 2.12689 R25 2.11259 0.00023 0.00000 0.00104 0.00104 2.11363 R26 2.15694 0.00153 0.00000 -0.01198 -0.01273 2.14421 R27 3.21595 0.01761 0.00000 0.20622 0.20676 3.42271 A1 1.88655 -0.00068 0.00000 0.00044 0.00041 1.88695 A2 2.02848 -0.00030 0.00000 -0.00059 -0.00056 2.02791 A3 1.89931 0.00010 0.00000 -0.00109 -0.00114 1.89817 A4 2.35530 0.00021 0.00000 0.00161 0.00163 2.35693 A5 1.86979 0.00046 0.00000 -0.00082 -0.00079 1.86900 A6 1.73086 0.00221 0.00000 0.00116 0.00059 1.73145 A7 2.18195 -0.00143 0.00000 -0.01677 -0.01694 2.16501 A8 1.84519 -0.00180 0.00000 -0.00622 -0.00607 1.83912 A9 2.19953 0.00007 0.00000 0.00359 0.00216 2.20169 A10 1.40783 0.00248 0.00000 0.05005 0.05069 1.45852 A11 1.85288 0.00094 0.00000 0.00616 0.00620 1.85908 A12 1.92173 -0.00060 0.00000 0.00078 0.00049 1.92222 A13 2.24844 -0.00110 0.00000 -0.01692 -0.01818 2.23025 A14 1.62624 0.00116 0.00000 0.00600 0.00591 1.63216 A15 2.16048 -0.00066 0.00000 -0.00414 -0.00551 2.15497 A16 1.39032 0.00266 0.00000 0.05288 0.05356 1.44388 A17 2.02645 -0.00018 0.00000 0.00007 -0.00002 2.02643 A18 1.90779 -0.00093 0.00000 -0.00400 -0.00411 1.90367 A19 1.52404 0.00235 0.00000 -0.01029 -0.01025 1.51379 A20 2.34458 0.00112 0.00000 0.00679 0.00652 2.35110 A21 1.52202 0.00148 0.00000 0.00114 0.00101 1.52303 A22 1.74025 -0.00367 0.00000 -0.01973 -0.01954 1.72070 A23 1.62816 0.00206 0.00000 0.01457 0.01482 1.64298 A24 1.56869 0.00135 0.00000 0.02312 0.02313 1.59182 A25 1.87817 -0.00230 0.00000 -0.02862 -0.02853 1.84963 A26 2.15391 -0.00049 0.00000 -0.01247 -0.01271 2.14120 A27 2.04935 0.00034 0.00000 0.00363 0.00380 2.05315 A28 2.00902 -0.00039 0.00000 0.00388 0.00384 2.01286 A29 2.05866 -0.00012 0.00000 0.00436 0.00401 2.06267 A30 2.08208 0.00161 0.00000 0.00643 0.00660 2.08868 A31 2.12722 -0.00179 0.00000 -0.01197 -0.01180 2.11541 A32 2.05248 -0.00004 0.00000 -0.00391 -0.00404 2.04845 A33 2.13692 -0.00048 0.00000 -0.00462 -0.00487 2.13205 A34 2.03948 0.00021 0.00000 0.00908 0.00943 2.04891 A35 1.52764 0.00156 0.00000 0.02051 0.02075 1.54839 A36 1.77255 0.00219 0.00000 0.01967 0.02004 1.79259 A37 1.77994 -0.00240 0.00000 -0.01955 -0.01988 1.76005 A38 2.07758 -0.00105 0.00000 -0.01787 -0.01853 2.05905 A39 2.10230 -0.00005 0.00000 -0.00157 -0.00142 2.10088 A40 2.02736 0.00052 0.00000 0.01025 0.01050 2.03785 A41 1.94000 -0.00161 0.00000 -0.00791 -0.00841 1.93159 A42 1.93844 0.00039 0.00000 0.00881 0.00883 1.94728 A43 1.86874 0.00131 0.00000 0.00269 0.00286 1.87160 A44 1.91391 0.00039 0.00000 0.00365 0.00408 1.91799 A45 1.93770 -0.00029 0.00000 -0.00933 -0.00947 1.92823 A46 1.86334 -0.00012 0.00000 0.00241 0.00232 1.86565 A47 1.94445 0.00087 0.00000 0.00354 0.00367 1.94812 A48 1.93994 -0.00055 0.00000 -0.00458 -0.00463 1.93532 A49 1.89845 -0.00041 0.00000 0.00534 0.00438 1.90283 A50 1.97789 -0.00109 0.00000 -0.01094 -0.01096 1.96694 A51 1.84958 0.00016 0.00000 0.00007 0.00082 1.85040 A52 1.84698 0.00109 0.00000 0.00779 0.00784 1.85482 A53 1.49452 0.00294 0.00000 -0.01819 -0.01841 1.47611 A54 1.88139 0.00565 0.00000 0.01633 0.01544 1.89683 A55 1.77161 -0.00195 0.00000 -0.04074 -0.04163 1.72999 D1 -3.00420 -0.00025 0.00000 0.00159 0.00148 -3.00272 D2 0.12469 0.00062 0.00000 -0.00240 -0.00249 0.12219 D3 2.96740 0.00019 0.00000 0.02090 0.02084 2.98823 D4 -0.08834 -0.00006 0.00000 -0.00745 -0.00734 -0.09568 D5 -1.82235 0.00302 0.00000 0.01707 0.01688 -1.80547 D6 -0.11427 -0.00111 0.00000 0.01159 0.01166 -0.10261 D7 1.80022 -0.00208 0.00000 0.00506 0.00509 1.80532 D8 -2.99983 0.00234 0.00000 0.06549 0.06527 -2.93456 D9 3.01121 -0.00002 0.00000 0.00651 0.00659 3.01781 D10 -1.35748 -0.00099 0.00000 -0.00002 0.00002 -1.35745 D11 0.12566 0.00343 0.00000 0.06041 0.06020 0.18585 D12 0.05800 0.00094 0.00000 -0.01539 -0.01546 0.04254 D13 1.79713 0.00243 0.00000 -0.00579 -0.00601 1.79112 D14 -2.86597 0.00507 0.00000 0.05917 0.05861 -2.80736 D15 -1.77585 -0.00098 0.00000 -0.01391 -0.01344 -1.78928 D16 -0.03671 0.00051 0.00000 -0.00431 -0.00399 -0.04070 D17 1.58336 0.00315 0.00000 0.06065 0.06064 1.64400 D18 2.94025 -0.00284 0.00000 -0.07383 -0.07413 2.86613 D19 -1.60380 -0.00135 0.00000 -0.06423 -0.06467 -1.66848 D20 0.01628 0.00129 0.00000 0.00074 -0.00005 0.01622 D21 -0.86788 -0.00132 0.00000 0.00094 0.00110 -0.86678 D22 -3.02273 -0.00100 0.00000 0.01136 0.01112 -3.01161 D23 1.22901 -0.00070 0.00000 0.00351 0.00376 1.23277 D24 1.06627 -0.00053 0.00000 -0.00127 -0.00123 1.06504 D25 -1.08858 -0.00021 0.00000 0.00915 0.00879 -1.07979 D26 -3.12002 0.00009 0.00000 0.00131 0.00143 -3.11859 D27 -3.03608 0.00012 0.00000 0.01392 0.01316 -3.02292 D28 1.09225 0.00044 0.00000 0.02434 0.02319 1.11544 D29 -0.93919 0.00074 0.00000 0.01649 0.01582 -0.92337 D30 -2.69321 0.00317 0.00000 0.02378 0.02235 -2.67086 D31 0.75227 0.00727 0.00000 0.08925 0.08748 0.83975 D32 0.01656 -0.00060 0.00000 0.01445 0.01445 0.03100 D33 -3.01717 -0.00079 0.00000 -0.02051 -0.02051 -3.03769 D34 1.59705 0.00047 0.00000 -0.00425 -0.00400 1.59305 D35 -1.93816 -0.00052 0.00000 0.01053 0.01079 -1.92737 D36 1.31130 -0.00071 0.00000 -0.02443 -0.02417 1.28712 D37 2.95436 -0.00455 0.00000 -0.05748 -0.05771 2.89665 D38 -0.07937 -0.00474 0.00000 -0.09244 -0.09267 -0.17204 D39 -1.74833 -0.00348 0.00000 -0.07618 -0.07616 -1.82449 D40 -1.03800 0.00036 0.00000 0.01017 0.01000 -1.02800 D41 1.04150 -0.00024 0.00000 -0.00252 -0.00268 1.03881 D42 3.13986 0.00025 0.00000 0.00872 0.00861 -3.13472 D43 0.85557 0.00174 0.00000 0.01939 0.01920 0.87477 D44 2.93507 0.00113 0.00000 0.00670 0.00652 2.94159 D45 -1.24976 0.00163 0.00000 0.01794 0.01781 -1.23195 D46 3.01596 0.00071 0.00000 0.01116 0.01101 3.02697 D47 -1.18773 0.00010 0.00000 -0.00153 -0.00168 -1.18941 D48 0.91063 0.00060 0.00000 0.00970 0.00961 0.92025 D49 1.67353 0.00138 0.00000 0.01104 0.01095 1.68448 D50 -2.57954 0.00091 0.00000 0.01182 0.01166 -2.56788 D51 -0.23125 0.00197 0.00000 0.01699 0.01669 -0.21457 D52 -1.14618 0.00064 0.00000 -0.00180 -0.00165 -1.14782 D53 1.81240 -0.00135 0.00000 -0.01015 -0.00997 1.80243 D54 0.45998 0.00359 0.00000 0.03460 0.03449 0.49446 D55 -2.86463 0.00160 0.00000 0.02625 0.02617 -2.83847 D56 -3.09727 0.00201 0.00000 0.02189 0.02176 -3.07550 D57 -0.13869 0.00002 0.00000 0.01354 0.01345 -0.12525 D58 1.57842 0.00080 0.00000 -0.00522 -0.00535 1.57307 D59 -2.48081 -0.00041 0.00000 -0.02061 -0.02066 -2.50147 D60 -0.45406 0.00035 0.00000 -0.01058 -0.01117 -0.46523 D61 -0.05972 -0.00255 0.00000 -0.03744 -0.03737 -0.09709 D62 2.16423 -0.00376 0.00000 -0.05283 -0.05267 2.11156 D63 -2.09220 -0.00299 0.00000 -0.04280 -0.04318 -2.13538 D64 -2.79434 -0.00116 0.00000 -0.02506 -0.02502 -2.81936 D65 -0.57039 -0.00237 0.00000 -0.04045 -0.04033 -0.61071 D66 1.45636 -0.00161 0.00000 -0.03042 -0.03084 1.42553 D67 -0.17063 -0.00093 0.00000 0.01191 0.01205 -0.15858 D68 2.61170 -0.00186 0.00000 0.01552 0.01562 2.62732 D69 -3.12419 0.00073 0.00000 0.01839 0.01843 -3.10577 D70 -0.34186 -0.00020 0.00000 0.02200 0.02200 -0.31987 D71 1.27347 0.00135 0.00000 -0.01620 -0.01611 1.25735 D72 -0.50424 -0.00196 0.00000 -0.04890 -0.04873 -0.55297 D73 3.06165 -0.00053 0.00000 -0.02692 -0.02706 3.03459 D74 -1.52907 0.00236 0.00000 -0.01693 -0.01669 -1.54576 D75 2.97641 -0.00094 0.00000 -0.04963 -0.04931 2.92710 D76 0.25912 0.00048 0.00000 -0.02765 -0.02765 0.23147 D77 -1.59447 -0.00015 0.00000 -0.01422 -0.01406 -1.60852 D78 1.19036 -0.00112 0.00000 -0.01312 -0.01308 1.17728 D79 -0.75899 -0.00093 0.00000 0.00771 0.00745 -0.75154 D80 1.37702 -0.00129 0.00000 0.01302 0.01295 1.38996 D81 -2.87804 -0.00046 0.00000 0.02215 0.02218 -2.85586 D82 0.87502 0.00188 0.00000 0.03859 0.03814 0.91316 D83 3.01103 0.00153 0.00000 0.04390 0.04363 3.05466 D84 -1.24402 0.00235 0.00000 0.05303 0.05286 -1.19116 D85 -2.67306 0.00040 0.00000 0.01508 0.01473 -2.65832 D86 -0.53705 0.00005 0.00000 0.02039 0.02023 -0.51682 D87 1.49108 0.00088 0.00000 0.02952 0.02946 1.52054 D88 -0.55037 -0.00001 0.00000 0.00176 0.00190 -0.54847 D89 -2.75360 0.00090 0.00000 0.01381 0.01386 -2.73974 D90 1.51173 0.00006 0.00000 0.01010 0.00964 1.52137 D91 -2.70051 0.00031 0.00000 -0.00658 -0.00641 -2.70692 D92 1.37944 0.00122 0.00000 0.00547 0.00555 1.38499 D93 -0.63841 0.00038 0.00000 0.00176 0.00133 -0.63708 D94 1.52783 0.00039 0.00000 -0.00617 -0.00604 1.52179 D95 -0.67540 0.00130 0.00000 0.00589 0.00592 -0.66948 D96 -2.69325 0.00046 0.00000 0.00217 0.00170 -2.69155 D97 -0.02880 0.00246 0.00000 0.02765 0.02833 -0.00046 D98 -2.12124 0.00156 0.00000 0.02063 0.02121 -2.10002 D99 2.05690 0.00220 0.00000 0.02932 0.02953 2.08643 D100 1.08944 -0.00425 0.00000 -0.06558 -0.06450 1.02494 Item Value Threshold Converged? Maximum Force 0.021123 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.137611 0.001800 NO RMS Displacement 0.026632 0.001200 NO Predicted change in Energy=-1.147548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.136454 -7.130150 0.820430 2 8 0 -3.134927 -6.898088 -0.148158 3 8 0 0.994242 -6.867758 1.441683 4 6 0 -0.044495 -6.300005 1.145784 5 6 0 -0.466164 -4.882594 1.013143 6 6 0 -1.779858 -4.886803 0.472459 7 6 0 -2.176008 -6.315277 0.333922 8 6 0 -0.697892 -4.419359 3.008574 9 6 0 -1.486404 -5.549043 3.283940 10 6 0 -2.739126 -5.635558 2.689461 11 6 0 -3.210561 -4.502836 2.012770 12 6 0 -2.794785 -3.158551 2.520407 13 6 0 -1.288729 -3.082972 2.662334 14 1 0 0.320324 -4.389638 3.433805 15 1 0 -1.041050 -6.410533 3.802224 16 1 0 -3.207164 -6.602751 2.446108 17 1 0 -4.150591 -4.547617 1.438545 18 1 0 -3.156892 -2.334685 1.850634 19 1 0 -0.962781 -2.301484 3.393120 20 1 0 -0.894827 -2.755548 1.649859 21 1 0 -3.292333 -3.010709 3.519080 22 1 0 0.226652 -4.032287 1.023168 23 1 0 -2.300819 -4.067121 -0.024200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.232915 0.000000 3 O 2.234876 4.424766 0.000000 4 C 1.409741 3.403345 1.220194 0.000000 5 C 2.353282 3.540216 2.501461 1.484740 0.000000 6 C 2.359588 2.503327 3.543897 2.337090 1.420615 7 C 1.407615 1.221309 3.403359 2.280943 2.331842 8 C 3.511224 4.695550 3.363498 2.726489 2.061559 9 C 2.948092 4.039412 3.359542 2.686030 2.577123 10 C 2.880215 3.130930 4.124719 3.175762 2.922901 11 C 3.553361 3.226850 4.857918 3.742387 2.945367 12 C 4.627481 4.606633 5.410969 4.395727 3.265983 13 C 4.449207 5.085511 4.585472 3.767936 2.575865 14 H 4.057381 5.573288 3.250199 3.002938 2.592522 15 H 3.068884 4.497505 3.150178 2.839368 3.231728 16 H 2.684924 2.612022 4.327922 3.432924 3.539125 17 H 4.017034 3.012293 5.643791 4.473991 3.724001 18 H 5.304712 4.981997 6.160187 5.089950 3.799111 19 H 5.474021 6.195775 5.337499 4.677813 3.545849 20 H 4.459089 5.040987 4.530142 3.679719 2.261301 21 H 5.375902 5.346506 6.129203 5.196196 4.215555 22 H 3.390562 4.570014 2.967195 2.287160 1.096866 23 H 3.383975 2.953891 4.566159 3.383139 2.259876 6 7 8 9 10 6 C 0.000000 7 C 1.488847 0.000000 8 C 2.796611 3.596261 0.000000 9 C 2.903292 3.124944 1.404907 0.000000 10 C 2.529017 2.515489 2.397417 1.389318 0.000000 11 C 2.137031 2.678390 2.704090 2.383935 1.401151 12 C 2.865488 3.889540 2.494976 2.830070 2.483393 13 C 2.879334 4.081245 1.501633 2.550878 2.935998 14 H 3.664356 4.421429 1.103843 2.151963 3.386237 15 H 3.735629 3.650523 2.170809 1.099601 2.173083 16 H 2.979424 2.367964 3.373427 2.184783 1.101699 17 H 2.582392 2.871201 3.795072 3.392084 2.177302 18 H 3.210747 4.371231 3.425400 3.895766 3.431315 19 H 3.985191 5.190486 2.168741 3.291313 3.842732 20 H 2.590714 4.005594 2.157118 3.289954 3.574447 21 H 3.884483 4.723514 2.996003 3.124070 2.807871 22 H 2.249346 3.385244 2.224060 3.216551 3.760698 23 H 1.090848 2.279920 3.448357 3.715260 3.164817 11 12 13 14 15 11 C 0.000000 12 C 1.495883 0.000000 13 C 2.476164 1.514616 0.000000 14 H 3.807795 3.471855 2.211694 0.000000 15 H 3.398270 3.910758 3.526097 2.464364 0.000000 16 H 2.144164 3.469595 4.014473 4.279788 2.562820 17 H 1.102450 2.222193 3.439928 4.898480 4.327434 18 H 2.174866 1.121816 2.169982 4.338235 4.989792 19 H 3.435670 2.202823 1.118487 2.451204 4.130106 20 H 2.923583 2.128404 1.134667 2.707269 4.244169 21 H 2.121816 1.125504 2.180291 3.867817 4.087451 22 H 3.607653 3.483421 2.425787 2.438779 3.871211 23 H 2.273042 2.746730 3.034854 4.351115 4.660485 16 17 18 19 20 16 H 0.000000 17 H 2.475644 0.000000 18 H 4.309698 2.460554 0.000000 19 H 4.943175 4.362065 2.682254 0.000000 20 H 4.558715 3.722387 2.309626 1.802706 0.000000 21 H 3.749839 2.725312 1.805288 2.438376 3.050759 22 H 4.519196 4.427003 3.874909 3.166560 1.811220 23 H 3.654217 2.406690 2.692433 4.072578 2.549414 21 22 23 21 H 0.000000 22 H 4.433560 0.000000 23 H 3.828047 2.736111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.003111 0.165759 0.276164 2 8 0 -1.658413 2.340816 -0.092916 3 8 0 -2.154268 -2.053439 0.059408 4 6 0 -1.509367 -1.056782 -0.222816 5 6 0 -0.284843 -0.788096 -1.018305 6 6 0 -0.139582 0.622872 -1.097139 7 6 0 -1.248802 1.208087 -0.294755 8 6 0 1.134723 -1.408530 0.341813 9 6 0 0.593187 -0.661581 1.401327 10 6 0 0.626060 0.724411 1.311057 11 6 0 1.369617 1.284205 0.263690 12 6 0 2.583200 0.547300 -0.207323 13 6 0 2.242351 -0.892532 -0.531002 14 1 0 1.046720 -2.507678 0.392775 15 1 0 0.002264 -1.168028 2.178144 16 1 0 -0.135041 1.361397 1.789300 17 1 0 1.348505 2.371755 0.084282 18 1 0 3.043795 1.041173 -1.103098 19 1 0 3.133037 -1.567547 -0.485768 20 1 0 1.894670 -0.896825 -1.611081 21 1 0 3.344550 0.595266 0.620206 22 1 0 0.197191 -1.525652 -1.671581 23 1 0 0.451385 1.194915 -1.813712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974944 0.9152526 0.6793620 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0173782110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001321 -0.004687 -0.001515 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.290885003455E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 8 0.002700557 -0.002555394 -0.003141008 2 8 -0.002996685 -0.000933870 0.001261584 3 8 0.000284380 -0.000352951 0.001828343 4 6 0.001870428 -0.000735532 -0.004917459 5 6 -0.004263114 0.001340659 -0.000235497 6 6 0.001230364 0.000864370 0.004145292 7 6 0.006486276 0.001845971 -0.017501306 8 6 -0.005025691 0.000779619 0.011442638 9 6 0.003734243 0.004858553 0.008427206 10 6 -0.005714691 0.003782207 -0.003880672 11 6 -0.003955527 0.001571223 0.009300032 12 6 -0.003074102 -0.001304438 -0.000396741 13 6 -0.000440358 -0.000383262 -0.002589672 14 1 0.001671752 -0.000204094 -0.004217641 15 1 -0.000301974 -0.000933538 0.000167415 16 1 -0.004043378 -0.003231859 0.013260289 17 1 0.001431621 -0.000627881 -0.001221516 18 1 0.000115330 -0.001518607 -0.000567473 19 1 -0.003332617 -0.001379042 0.003292967 20 1 -0.000147732 0.008824412 0.008299631 21 1 0.000436210 0.000761115 0.000199245 22 1 0.008313327 -0.008924926 -0.014903763 23 1 0.005021382 -0.001542737 -0.008051893 ------------------------------------------------------------------- Cartesian Forces: Max 0.017501306 RMS 0.005070623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014152711 RMS 0.002188254 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 --- -0.03310 0.00998 0.01342 0.01606 0.01790 Eigenvalues --- 0.02138 0.02238 0.02429 0.02598 0.02770 Eigenvalues --- 0.03128 0.03275 0.03516 0.03802 0.04343 Eigenvalues --- 0.04687 0.05125 0.05328 0.05500 0.06286 Eigenvalues --- 0.06372 0.06619 0.07385 0.07793 0.08157 Eigenvalues --- 0.08238 0.08770 0.09543 0.09862 0.10665 Eigenvalues --- 0.11816 0.13123 0.13786 0.14691 0.15608 Eigenvalues --- 0.16068 0.17992 0.18441 0.20055 0.23911 Eigenvalues --- 0.25005 0.26579 0.27630 0.28757 0.30314 Eigenvalues --- 0.30635 0.31300 0.31412 0.31430 0.31492 Eigenvalues --- 0.32354 0.32685 0.32686 0.32906 0.33042 Eigenvalues --- 0.34044 0.34651 0.36369 0.41877 0.42674 Eigenvalues --- 0.48344 0.96250 0.967261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 D61 D62 1 0.38102 0.36366 0.20465 0.18025 0.17422 D63 D100 D14 D91 D94 1 0.17018 0.16922 -0.14815 -0.14309 -0.13981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00444 0.02307 0.00292 -0.03310 2 R2 0.00461 0.02727 0.00406 0.00998 3 R3 0.00131 0.01073 -0.00315 0.01342 4 R4 0.00115 0.00669 0.00939 0.01606 5 R5 -0.00231 0.01892 0.00523 0.01790 6 R6 0.06140 -0.08117 0.00026 0.02138 7 R7 0.07310 0.36366 0.00581 0.02238 8 R8 0.01625 -0.00342 -0.00805 0.02429 9 R9 0.00858 0.01162 0.00193 0.02598 10 R10 0.07592 0.38102 -0.00153 0.02770 11 R11 0.00552 -0.00678 0.00364 0.03128 12 R12 0.60754 -0.01373 0.00018 0.03275 13 R13 0.03375 -0.07812 -0.00282 0.03516 14 R14 0.00679 -0.00798 0.00059 0.03802 15 R15 0.00372 0.00060 0.01213 0.04343 16 R16 -0.03809 0.09376 0.00540 0.04687 17 R17 -0.00111 0.00678 0.00295 0.05125 18 R18 0.01530 -0.07256 0.00256 0.05328 19 R19 -0.01399 0.01087 0.00013 0.05500 20 R20 0.00575 -0.00054 -0.00391 0.06286 21 R21 0.00351 -0.00245 0.00312 0.06372 22 R22 -0.00232 0.01613 -0.00252 0.06619 23 R23 -0.00099 -0.00018 -0.00236 0.07385 24 R24 -0.00129 0.00158 -0.00125 0.07793 25 R25 -0.00150 -0.00011 0.00015 0.08157 26 R26 -0.01606 -0.00437 0.00103 0.08238 27 R27 0.37172 0.05856 0.00400 0.08770 28 A1 0.00889 -0.00551 -0.00054 0.09543 29 A2 -0.00170 0.00494 0.00284 0.09862 30 A3 0.00249 -0.01516 -0.00202 0.10665 31 A4 -0.00098 0.00995 -0.00150 0.11816 32 A5 -0.00270 0.01691 0.00627 0.13123 33 A6 0.07202 -0.02314 -0.00247 0.13786 34 A7 -0.01117 0.00888 0.00969 0.14691 35 A8 -0.02282 -0.02517 -0.00030 0.15608 36 A9 -0.02469 0.01621 0.00315 0.16068 37 A10 0.06354 -0.07408 0.00425 0.17992 38 A11 -0.01255 0.02249 0.00334 0.18441 39 A12 -0.02821 0.01241 0.00668 0.20055 40 A13 -0.02446 0.00878 0.00007 0.23911 41 A14 0.08234 -0.02772 -0.00010 0.25005 42 A15 -0.00280 0.00326 -0.00054 0.26579 43 A16 0.07630 -0.09229 -0.00133 0.27630 44 A17 -0.00476 0.00605 0.00225 0.28757 45 A18 0.00350 -0.01763 -0.00160 0.30314 46 A19 0.05000 -0.02014 0.00234 0.30635 47 A20 0.00118 0.00800 -0.00034 0.31300 48 A21 0.07599 0.05095 -0.00091 0.31412 49 A22 -0.11931 0.01130 -0.00068 0.31430 50 A23 0.08308 -0.05618 0.00080 0.31492 51 A24 0.07525 -0.03681 -0.00109 0.32354 52 A25 -0.03928 -0.01948 -0.00053 0.32685 53 A26 -0.03003 0.00147 -0.00002 0.32686 54 A27 -0.01779 0.02627 -0.00084 0.32906 55 A28 -0.00358 0.01849 -0.00056 0.33042 56 A29 -0.01627 0.01981 -0.00009 0.34044 57 A30 -0.00599 0.00566 -0.00420 0.34651 58 A31 0.01851 -0.02119 -0.00288 0.36369 59 A32 -0.01227 0.01194 0.00225 0.41877 60 A33 0.02142 -0.03322 0.00183 0.42674 61 A34 -0.02273 0.02651 0.00682 0.48344 62 A35 0.09464 -0.07347 0.00025 0.96250 63 A36 0.06831 -0.00298 0.00300 0.96726 64 A37 -0.03137 -0.04062 0.000001000.00000 65 A38 -0.04209 -0.00097 0.000001000.00000 66 A39 -0.01217 0.02666 0.000001000.00000 67 A40 -0.00335 0.02517 0.000001000.00000 68 A41 -0.02543 0.00045 0.000001000.00000 69 A42 0.00370 0.01730 0.000001000.00000 70 A43 0.01094 -0.01590 0.000001000.00000 71 A44 0.00548 0.00929 0.000001000.00000 72 A45 0.00598 -0.00945 0.000001000.00000 73 A46 0.00054 -0.00264 0.000001000.00000 74 A47 -0.00183 0.00231 0.000001000.00000 75 A48 0.00045 -0.00642 0.000001000.00000 76 A49 -0.00321 0.01876 0.000001000.00000 77 A50 0.00670 -0.00213 0.000001000.00000 78 A51 -0.00696 -0.00235 0.000001000.00000 79 A52 0.00448 -0.00953 0.000001000.00000 80 A53 -0.00466 0.05659 0.000001000.00000 81 A54 0.01630 0.03322 0.000001000.00000 82 A55 -0.03161 -0.01304 0.000001000.00000 83 D1 0.01375 0.00440 0.000001000.00000 84 D2 0.00448 -0.00855 0.000001000.00000 85 D3 -0.01290 -0.05757 0.000001000.00000 86 D4 -0.01190 -0.00595 0.000001000.00000 87 D5 0.09732 -0.01120 0.000001000.00000 88 D6 0.00608 0.01835 0.000001000.00000 89 D7 0.00816 -0.01303 0.000001000.00000 90 D8 0.13213 -0.11732 0.000001000.00000 91 D9 -0.00570 0.00174 0.000001000.00000 92 D10 -0.00362 -0.02964 0.000001000.00000 93 D11 0.12036 -0.13394 0.000001000.00000 94 D12 -0.01251 -0.02110 0.000001000.00000 95 D13 0.06455 -0.03819 0.000001000.00000 96 D14 0.13282 -0.14815 0.000001000.00000 97 D15 -0.08242 0.00821 0.000001000.00000 98 D16 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0.000001000.00000 122 D40 0.02128 -0.00309 0.000001000.00000 123 D41 0.00766 -0.02232 0.000001000.00000 124 D42 0.01664 -0.01138 0.000001000.00000 125 D43 0.03597 0.01229 0.000001000.00000 126 D44 0.02235 -0.00695 0.000001000.00000 127 D45 0.03133 0.00399 0.000001000.00000 128 D46 0.02311 0.01964 0.000001000.00000 129 D47 0.00949 0.00041 0.000001000.00000 130 D48 0.01847 0.01135 0.000001000.00000 131 D49 -0.01873 0.04713 0.000001000.00000 132 D50 -0.03424 0.05040 0.000001000.00000 133 D51 -0.03034 0.06789 0.000001000.00000 134 D52 0.00701 -0.04281 0.000001000.00000 135 D53 -0.01252 -0.02051 0.000001000.00000 136 D54 0.14717 -0.12300 0.000001000.00000 137 D55 0.12764 -0.10071 0.000001000.00000 138 D56 0.00880 0.00556 0.000001000.00000 139 D57 -0.01073 0.02786 0.000001000.00000 140 D58 -0.01414 0.08965 0.000001000.00000 141 D59 -0.00633 0.08362 0.000001000.00000 142 D60 -0.00255 0.07958 0.000001000.00000 143 D61 -0.15922 0.18025 0.000001000.00000 144 D62 -0.15141 0.17422 0.000001000.00000 145 D63 -0.14763 0.17018 0.000001000.00000 146 D64 -0.02075 0.05252 0.000001000.00000 147 D65 -0.01294 0.04649 0.000001000.00000 148 D66 -0.00916 0.04245 0.000001000.00000 149 D67 0.02039 -0.01975 0.000001000.00000 150 D68 -0.02786 0.00273 0.000001000.00000 151 D69 0.04312 -0.04557 0.000001000.00000 152 D70 -0.00513 -0.02310 0.000001000.00000 153 D71 -0.02938 0.03784 0.000001000.00000 154 D72 -0.15381 0.08111 0.000001000.00000 155 D73 -0.01086 -0.05040 0.000001000.00000 156 D74 0.00746 0.02873 0.000001000.00000 157 D75 -0.11697 0.07200 0.000001000.00000 158 D76 0.02597 -0.05951 0.000001000.00000 159 D77 -0.00444 0.03283 0.000001000.00000 160 D78 -0.05068 0.05250 0.000001000.00000 161 D79 -0.01109 0.07249 0.000001000.00000 162 D80 -0.01956 0.09688 0.000001000.00000 163 D81 -0.01034 0.09363 0.000001000.00000 164 D82 0.12547 -0.01507 0.000001000.00000 165 D83 0.11700 0.00932 0.000001000.00000 166 D84 0.12623 0.00607 0.000001000.00000 167 D85 -0.01411 0.11239 0.000001000.00000 168 D86 -0.02258 0.13678 0.000001000.00000 169 D87 -0.01335 0.13352 0.000001000.00000 170 D88 0.02923 -0.11437 0.000001000.00000 171 D89 0.02482 -0.10593 0.000001000.00000 172 D90 0.02014 -0.09194 0.000001000.00000 173 D91 0.03818 -0.14309 0.000001000.00000 174 D92 0.03376 -0.13465 0.000001000.00000 175 D93 0.02908 -0.12066 0.000001000.00000 176 D94 0.03055 -0.13981 0.000001000.00000 177 D95 0.02613 -0.13137 0.000001000.00000 178 D96 0.02146 -0.11738 0.000001000.00000 179 D97 0.03172 -0.07527 0.000001000.00000 180 D98 0.03955 -0.08669 0.000001000.00000 181 D99 0.03307 -0.07826 0.000001000.00000 182 D100 -0.10078 0.16922 0.000001000.00000 RFO step: Lambda0=2.553942733D-04 Lambda=-1.37637000D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.02625711 RMS(Int)= 0.00051790 Iteration 2 RMS(Cart)= 0.00040777 RMS(Int)= 0.00029287 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00029287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66402 0.00049 0.00000 -0.00121 -0.00117 2.66286 R2 2.66001 0.00225 0.00000 0.00130 0.00129 2.66129 R3 2.30794 0.00230 0.00000 -0.00103 -0.00103 2.30691 R4 2.30583 0.00085 0.00000 0.00034 0.00034 2.30617 R5 2.80575 0.00194 0.00000 0.00141 0.00143 2.80718 R6 2.68457 -0.00088 0.00000 -0.00957 -0.00970 2.67488 R7 3.89578 0.01351 0.00000 0.06190 0.06215 3.95793 R8 2.07278 0.00079 0.00000 -0.00490 -0.00465 2.06812 R9 2.81351 0.00194 0.00000 -0.00474 -0.00472 2.80879 R10 4.03840 0.01003 0.00000 0.05041 0.05026 4.08867 R11 2.06140 0.00011 0.00000 -0.00026 -0.00026 2.06115 R12 4.47480 0.01415 0.00000 0.18704 0.18713 4.66193 R13 2.65489 -0.00203 0.00000 -0.00798 -0.00811 2.64678 R14 2.83767 -0.00111 0.00000 -0.00783 -0.00845 2.82922 R15 2.08596 -0.00009 0.00000 -0.00096 -0.00096 2.08500 R16 2.62543 0.00404 0.00000 0.01231 0.01224 2.63767 R17 2.07795 0.00069 0.00000 0.00234 0.00234 2.08028 R18 2.64779 -0.00210 0.00000 -0.00703 -0.00678 2.64101 R19 2.08191 0.00159 0.00000 -0.00117 -0.00128 2.08063 R20 2.82681 -0.00131 0.00000 -0.00996 -0.00983 2.81698 R21 2.08333 -0.00056 0.00000 -0.00335 -0.00335 2.07998 R22 2.86221 0.00139 0.00000 0.00622 0.00631 2.86852 R23 2.11992 -0.00081 0.00000 -0.00437 -0.00437 2.11556 R24 2.12689 0.00008 0.00000 -0.00061 -0.00061 2.12628 R25 2.11363 0.00022 0.00000 0.00153 0.00153 2.11516 R26 2.14421 0.00095 0.00000 -0.00999 -0.01051 2.13370 R27 3.42271 0.01047 0.00000 0.18634 0.18667 3.60938 A1 1.88695 -0.00047 0.00000 -0.00279 -0.00280 1.88415 A2 2.02791 -0.00009 0.00000 -0.00021 -0.00021 2.02770 A3 1.89817 0.00027 0.00000 0.00062 0.00063 1.89880 A4 2.35693 -0.00017 0.00000 -0.00035 -0.00036 2.35658 A5 1.86900 0.00015 0.00000 -0.00023 -0.00029 1.86871 A6 1.73145 0.00174 0.00000 0.01127 0.01095 1.74240 A7 2.16501 -0.00118 0.00000 -0.02267 -0.02313 2.14188 A8 1.83912 -0.00113 0.00000 -0.00633 -0.00621 1.83291 A9 2.20169 0.00017 0.00000 0.00545 0.00434 2.20603 A10 1.45852 0.00178 0.00000 0.04239 0.04298 1.50151 A11 1.85908 0.00029 0.00000 0.00278 0.00286 1.86194 A12 1.92222 -0.00021 0.00000 0.00068 0.00045 1.92268 A13 2.23025 -0.00054 0.00000 -0.01110 -0.01205 2.21821 A14 1.63216 0.00089 0.00000 0.00551 0.00546 1.63762 A15 2.15497 -0.00054 0.00000 -0.00907 -0.01015 2.14482 A16 1.44388 0.00171 0.00000 0.04568 0.04621 1.49009 A17 2.02643 -0.00028 0.00000 -0.00259 -0.00259 2.02384 A18 1.90367 -0.00028 0.00000 0.00038 0.00034 1.90401 A19 1.51379 0.00197 0.00000 -0.00504 -0.00487 1.50892 A20 2.35110 0.00055 0.00000 0.00330 0.00320 2.35430 A21 1.52303 0.00058 0.00000 0.00685 0.00673 1.52976 A22 1.72070 -0.00212 0.00000 -0.01863 -0.01858 1.70212 A23 1.64298 0.00145 0.00000 0.01169 0.01181 1.65479 A24 1.59182 0.00019 0.00000 0.01221 0.01215 1.60397 A25 1.84963 -0.00137 0.00000 -0.03416 -0.03401 1.81562 A26 2.14120 -0.00042 0.00000 -0.01173 -0.01171 2.12949 A27 2.05315 0.00018 0.00000 0.01015 0.01023 2.06338 A28 2.01286 0.00006 0.00000 0.00454 0.00444 2.01730 A29 2.06267 -0.00069 0.00000 0.00092 0.00073 2.06340 A30 2.08868 0.00106 0.00000 0.00556 0.00561 2.09430 A31 2.11541 -0.00057 0.00000 -0.00841 -0.00834 2.10707 A32 2.04845 0.00020 0.00000 -0.00132 -0.00141 2.04703 A33 2.13205 -0.00089 0.00000 -0.01028 -0.01073 2.12133 A34 2.04891 0.00073 0.00000 0.01758 0.01792 2.06683 A35 1.54839 0.00117 0.00000 0.01684 0.01697 1.56535 A36 1.79259 0.00093 0.00000 0.01167 0.01192 1.80451 A37 1.76005 -0.00170 0.00000 -0.02802 -0.02819 1.73187 A38 2.05905 -0.00067 0.00000 -0.01675 -0.01704 2.04201 A39 2.10088 0.00010 0.00000 0.00636 0.00656 2.10744 A40 2.03785 0.00039 0.00000 0.00997 0.01011 2.04796 A41 1.93159 0.00000 0.00000 -0.00076 -0.00105 1.93055 A42 1.94728 -0.00050 0.00000 0.00094 0.00090 1.94818 A43 1.87160 0.00033 0.00000 -0.00486 -0.00469 1.86691 A44 1.91799 0.00023 0.00000 0.00622 0.00646 1.92445 A45 1.92823 -0.00025 0.00000 -0.00519 -0.00528 1.92294 A46 1.86565 0.00019 0.00000 0.00338 0.00334 1.86900 A47 1.94812 0.00028 0.00000 0.00071 0.00080 1.94892 A48 1.93532 -0.00066 0.00000 -0.00757 -0.00767 1.92764 A49 1.90283 0.00010 0.00000 0.00591 0.00518 1.90801 A50 1.96694 -0.00045 0.00000 -0.01226 -0.01231 1.95463 A51 1.85040 0.00019 0.00000 0.00927 0.00974 1.86014 A52 1.85482 0.00062 0.00000 0.00570 0.00583 1.86065 A53 1.47611 0.00085 0.00000 -0.02538 -0.02564 1.45046 A54 1.89683 0.00321 0.00000 0.01479 0.01394 1.91076 A55 1.72999 -0.00165 0.00000 -0.04310 -0.04342 1.68657 D1 -3.00272 -0.00039 0.00000 -0.00870 -0.00884 -3.01156 D2 0.12219 0.00014 0.00000 -0.00568 -0.00575 0.11645 D3 2.98823 0.00019 0.00000 0.01606 0.01609 3.00432 D4 -0.09568 0.00027 0.00000 0.00003 0.00012 -0.09556 D5 -1.80547 0.00184 0.00000 0.02147 0.02145 -1.78402 D6 -0.10261 -0.00057 0.00000 0.00905 0.00910 -0.09351 D7 1.80532 -0.00109 0.00000 0.00644 0.00648 1.81180 D8 -2.93456 0.00207 0.00000 0.06228 0.06181 -2.87276 D9 3.01781 0.00010 0.00000 0.01289 0.01303 3.03084 D10 -1.35745 -0.00041 0.00000 0.01029 0.01042 -1.34703 D11 0.18585 0.00275 0.00000 0.06612 0.06574 0.25160 D12 0.04254 0.00065 0.00000 -0.00882 -0.00882 0.03371 D13 1.79112 0.00171 0.00000 -0.00118 -0.00127 1.78984 D14 -2.80736 0.00359 0.00000 0.05576 0.05560 -2.75176 D15 -1.78928 -0.00089 0.00000 -0.01875 -0.01841 -1.80770 D16 -0.04070 0.00017 0.00000 -0.01111 -0.01087 -0.05157 D17 1.64400 0.00205 0.00000 0.04583 0.04601 1.69001 D18 2.86613 -0.00237 0.00000 -0.06994 -0.07036 2.79576 D19 -1.66848 -0.00132 0.00000 -0.06230 -0.06281 -1.73129 D20 0.01622 0.00057 0.00000 -0.00536 -0.00594 0.01029 D21 -0.86678 -0.00054 0.00000 0.00305 0.00329 -0.86349 D22 -3.01161 -0.00024 0.00000 0.01278 0.01277 -2.99884 D23 1.23277 -0.00014 0.00000 0.00971 0.00995 1.24272 D24 1.06504 -0.00007 0.00000 0.00505 0.00511 1.07015 D25 -1.07979 0.00022 0.00000 0.01478 0.01458 -1.06521 D26 -3.11859 0.00032 0.00000 0.01171 0.01177 -3.10683 D27 -3.02292 0.00049 0.00000 0.02127 0.02070 -3.00222 D28 1.11544 0.00079 0.00000 0.03100 0.03017 1.14561 D29 -0.92337 0.00089 0.00000 0.02792 0.02736 -0.89601 D30 -2.67086 0.00104 0.00000 0.00493 0.00414 -2.66672 D31 0.83975 0.00427 0.00000 0.07084 0.06965 0.90940 D32 0.03100 -0.00060 0.00000 0.00576 0.00572 0.03672 D33 -3.03769 -0.00044 0.00000 -0.01418 -0.01424 -3.05193 D34 1.59305 0.00074 0.00000 -0.00599 -0.00582 1.58723 D35 -1.92737 -0.00074 0.00000 0.00261 0.00278 -1.92459 D36 1.28712 -0.00058 0.00000 -0.01733 -0.01717 1.26995 D37 2.89665 -0.00339 0.00000 -0.05589 -0.05588 2.84077 D38 -0.17204 -0.00322 0.00000 -0.07583 -0.07583 -0.24787 D39 -1.82449 -0.00205 0.00000 -0.06763 -0.06742 -1.89190 D40 -1.02800 0.00027 0.00000 0.01498 0.01491 -1.01309 D41 1.03881 -0.00004 0.00000 0.00297 0.00294 1.04175 D42 -3.13472 0.00007 0.00000 0.00741 0.00739 -3.12733 D43 0.87477 0.00092 0.00000 0.02037 0.02033 0.89511 D44 2.94159 0.00060 0.00000 0.00837 0.00836 2.94995 D45 -1.23195 0.00071 0.00000 0.01280 0.01282 -1.21913 D46 3.02697 0.00025 0.00000 0.01013 0.01008 3.03705 D47 -1.18941 -0.00006 0.00000 -0.00187 -0.00189 -1.19129 D48 0.92025 0.00005 0.00000 0.00256 0.00257 0.92281 D49 1.68448 0.00138 0.00000 0.02349 0.02342 1.70790 D50 -2.56788 0.00089 0.00000 0.02070 0.02061 -2.54727 D51 -0.21457 0.00137 0.00000 0.02364 0.02344 -0.19113 D52 -1.14782 0.00079 0.00000 0.00400 0.00419 -1.14364 D53 1.80243 -0.00042 0.00000 -0.00808 -0.00795 1.79448 D54 0.49446 0.00191 0.00000 0.02477 0.02471 0.51918 D55 -2.83847 0.00069 0.00000 0.01269 0.01258 -2.82589 D56 -3.07550 0.00148 0.00000 0.03406 0.03402 -3.04149 D57 -0.12525 0.00026 0.00000 0.02198 0.02188 -0.10337 D58 1.57307 0.00005 0.00000 -0.00083 -0.00099 1.57208 D59 -2.50147 -0.00084 0.00000 -0.02237 -0.02241 -2.52388 D60 -0.46523 -0.00041 0.00000 -0.01626 -0.01668 -0.48191 D61 -0.09709 -0.00177 0.00000 -0.02166 -0.02166 -0.11874 D62 2.11156 -0.00266 0.00000 -0.04320 -0.04309 2.06848 D63 -2.13538 -0.00222 0.00000 -0.03708 -0.03735 -2.17273 D64 -2.81936 -0.00138 0.00000 -0.03214 -0.03218 -2.85154 D65 -0.61071 -0.00227 0.00000 -0.05368 -0.05361 -0.66432 D66 1.42553 -0.00184 0.00000 -0.04756 -0.04787 1.37765 D67 -0.15858 -0.00085 0.00000 0.00053 0.00060 -0.15798 D68 2.62732 -0.00056 0.00000 0.02323 0.02314 2.65046 D69 -3.10577 0.00020 0.00000 0.01118 0.01122 -3.09455 D70 -0.31987 0.00049 0.00000 0.03388 0.03376 -0.28611 D71 1.25735 0.00098 0.00000 -0.00657 -0.00649 1.25087 D72 -0.55297 -0.00064 0.00000 -0.02717 -0.02703 -0.58000 D73 3.03459 -0.00030 0.00000 -0.02852 -0.02851 3.00608 D74 -1.54576 0.00104 0.00000 -0.02259 -0.02250 -1.56827 D75 2.92710 -0.00058 0.00000 -0.04319 -0.04305 2.88405 D76 0.23147 -0.00023 0.00000 -0.04455 -0.04453 0.18694 D77 -1.60852 -0.00070 0.00000 -0.02687 -0.02648 -1.63501 D78 1.17728 -0.00052 0.00000 -0.00780 -0.00750 1.16979 D79 -0.75154 -0.00085 0.00000 0.00735 0.00720 -0.74434 D80 1.38996 -0.00091 0.00000 0.01546 0.01539 1.40535 D81 -2.85586 -0.00075 0.00000 0.01713 0.01710 -2.83876 D82 0.91316 0.00084 0.00000 0.02882 0.02856 0.94172 D83 3.05466 0.00079 0.00000 0.03693 0.03675 3.09142 D84 -1.19116 0.00094 0.00000 0.03860 0.03846 -1.15270 D85 -2.65832 0.00045 0.00000 0.02953 0.02939 -2.62893 D86 -0.51682 0.00039 0.00000 0.03763 0.03758 -0.47924 D87 1.52054 0.00055 0.00000 0.03931 0.03930 1.55983 D88 -0.54847 -0.00015 0.00000 -0.00805 -0.00798 -0.55645 D89 -2.73974 0.00086 0.00000 0.01115 0.01110 -2.72864 D90 1.52137 0.00023 0.00000 0.00509 0.00472 1.52610 D91 -2.70692 0.00032 0.00000 -0.01304 -0.01291 -2.71983 D92 1.38499 0.00133 0.00000 0.00616 0.00617 1.39116 D93 -0.63708 0.00070 0.00000 0.00010 -0.00021 -0.63729 D94 1.52179 0.00009 0.00000 -0.01785 -0.01775 1.50404 D95 -0.66948 0.00110 0.00000 0.00135 0.00133 -0.66815 D96 -2.69155 0.00047 0.00000 -0.00471 -0.00505 -2.69660 D97 -0.00046 0.00241 0.00000 0.03367 0.03418 0.03372 D98 -2.10002 0.00192 0.00000 0.02442 0.02479 -2.07523 D99 2.08643 0.00203 0.00000 0.03106 0.03115 2.11758 D100 1.02494 -0.00285 0.00000 -0.05190 -0.05105 0.97389 Item Value Threshold Converged? Maximum Force 0.014153 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.133507 0.001800 NO RMS Displacement 0.026303 0.001200 NO Predicted change in Energy=-7.393931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.134928 -7.139511 0.788200 2 8 0 -3.133215 -6.890060 -0.172623 3 8 0 0.990039 -6.889218 1.431736 4 6 0 -0.042782 -6.315601 1.125863 5 6 0 -0.456679 -4.894928 0.995176 6 6 0 -1.765695 -4.891397 0.456609 7 6 0 -2.167831 -6.314082 0.303353 8 6 0 -0.700393 -4.405960 3.017110 9 6 0 -1.492074 -5.522709 3.313473 10 6 0 -2.750059 -5.617311 2.716170 11 6 0 -3.212830 -4.499465 2.016571 12 6 0 -2.808125 -3.161600 2.534700 13 6 0 -1.299036 -3.077020 2.675011 14 1 0 0.329706 -4.377192 3.411341 15 1 0 -1.053574 -6.383862 3.840713 16 1 0 -3.221145 -6.592282 2.516757 17 1 0 -4.135476 -4.552061 1.418701 18 1 0 -3.183575 -2.334801 1.879923 19 1 0 -0.990356 -2.304673 3.424023 20 1 0 -0.901250 -2.734288 1.675420 21 1 0 -3.298930 -3.036402 3.539423 22 1 0 0.261879 -4.070177 0.960826 23 1 0 -2.254314 -4.076768 -0.079381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.231268 0.000000 3 O 2.234339 4.424386 0.000000 4 C 1.409123 3.401007 1.220374 0.000000 5 C 2.353936 3.536687 2.502153 1.485497 0.000000 6 C 2.358354 2.502138 3.540654 2.333385 1.415483 7 C 1.408296 1.220766 3.402378 2.278675 2.328232 8 C 3.553752 4.718450 3.396695 2.766946 2.094445 9 C 3.019703 4.088504 3.401347 2.741307 2.615465 10 C 2.939865 3.179909 4.154016 3.216525 2.956899 11 C 3.577207 3.242507 4.870016 3.760440 2.965806 12 C 4.655494 4.619166 5.434861 4.424891 3.302099 13 C 4.482278 5.100245 4.617191 3.803477 2.614613 14 H 4.081228 5.581319 3.265753 3.019865 2.593126 15 H 3.145705 4.548408 3.199204 2.897718 3.266541 16 H 2.763995 2.707244 4.358842 3.480392 3.583084 17 H 4.011947 3.000513 5.633238 4.466091 3.718935 18 H 5.336108 4.996585 6.193758 5.126397 3.843564 19 H 5.508550 6.209145 5.376730 4.718790 3.590756 20 H 4.499750 5.066298 4.571630 3.723544 2.308406 21 H 5.393295 5.353263 6.138549 5.213532 4.243313 22 H 3.376637 4.556655 2.949401 2.272000 1.094403 23 H 3.374331 2.948859 4.551832 3.369845 2.248455 6 7 8 9 10 6 C 0.000000 7 C 1.486349 0.000000 8 C 2.815437 3.627503 0.000000 9 C 2.938554 3.184924 1.400614 0.000000 10 C 2.569346 2.578015 2.399806 1.395797 0.000000 11 C 2.163629 2.705544 2.705949 2.385370 1.397561 12 C 2.897814 3.914975 2.494732 2.813062 2.463092 13 C 2.903626 4.105866 1.497160 2.535014 2.925789 14 H 3.658628 4.432699 1.103336 2.154221 3.392066 15 H 3.766528 3.709360 2.171440 1.100839 2.174916 16 H 3.042294 2.466986 3.374099 2.183673 1.101024 17 H 2.580044 2.867114 3.791576 3.394097 2.176595 18 H 3.251521 4.399089 3.427694 3.883169 3.414984 19 H 4.012212 5.215399 2.159876 3.258788 3.817222 20 H 2.624098 4.037539 2.152897 3.287490 3.579537 21 H 3.910954 4.742860 2.983437 3.081803 2.764073 22 H 2.244927 3.372072 2.294999 3.274317 3.814004 23 H 1.090712 2.271461 3.480128 3.766061 3.230191 11 12 13 14 15 11 C 0.000000 12 C 1.490680 0.000000 13 C 2.473762 1.517956 0.000000 14 H 3.809186 3.477377 2.210302 0.000000 15 H 3.397180 3.894495 3.514871 2.474782 0.000000 16 H 2.151776 3.455501 4.009565 4.279654 2.548463 17 H 1.100677 2.222768 3.435032 4.892754 4.326634 18 H 2.169169 1.119505 2.175899 4.342781 4.977599 19 H 3.425992 2.197613 1.119296 2.457247 4.100903 20 H 2.928419 2.134744 1.129107 2.688459 4.246303 21 H 2.113538 1.125181 2.179090 3.870546 4.042015 22 H 3.656841 3.567564 2.522151 2.470604 3.921390 23 H 2.343168 2.824475 3.082000 4.353453 4.704423 16 17 18 19 20 16 H 0.000000 17 H 2.490830 0.000000 18 H 4.305010 2.456640 0.000000 19 H 4.917635 4.354750 2.682417 0.000000 20 H 4.579725 3.718927 2.326031 1.802810 0.000000 21 H 3.700835 2.737607 1.805406 2.424512 3.051992 22 H 4.573116 4.447312 3.965781 3.279091 1.910003 23 H 3.741992 2.451310 2.781519 4.124530 2.590823 21 22 23 21 H 0.000000 22 H 4.516328 0.000000 23 H 3.907598 2.722738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.021774 0.166664 0.288720 2 8 0 -1.671917 2.340360 -0.073505 3 8 0 -2.165208 -2.053627 0.083777 4 6 0 -1.529847 -1.054819 -0.212892 5 6 0 -0.316372 -0.784312 -1.025913 6 6 0 -0.171246 0.621728 -1.100631 7 6 0 -1.271871 1.207833 -0.291720 8 6 0 1.162038 -1.411822 0.318422 9 6 0 0.654767 -0.681239 1.400385 10 6 0 0.675300 0.712291 1.323559 11 6 0 1.375997 1.284991 0.258563 12 6 0 2.588882 0.562488 -0.220004 13 6 0 2.254007 -0.879317 -0.556524 14 1 0 1.058616 -2.510157 0.336133 15 1 0 0.083436 -1.192651 2.190249 16 1 0 -0.064659 1.329488 1.856271 17 1 0 1.325082 2.368028 0.069013 18 1 0 3.049172 1.070365 -1.105151 19 1 0 3.154656 -1.541869 -0.504758 20 1 0 1.908789 -0.887407 -1.631531 21 1 0 3.344193 0.601204 0.613087 22 1 0 0.108154 -1.518626 -1.717491 23 1 0 0.373822 1.187514 -1.857229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927279 0.8994477 0.6720678 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5412930970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002370 -0.006248 -0.001112 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.368366880723E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 8 0.002391503 -0.002071754 -0.003105341 2 8 -0.003308436 -0.000901545 0.000553852 3 8 0.000108866 -0.000030255 0.001358949 4 6 0.001490638 -0.001271470 -0.001647940 5 6 -0.003850694 0.000599549 -0.002637848 6 6 0.003320898 0.002017625 0.001248038 7 6 0.003556188 0.000161065 -0.010694918 8 6 -0.003743038 -0.000532510 0.012238146 9 6 0.003186045 0.002596439 0.004091639 10 6 -0.001150278 0.001735528 -0.006070535 11 6 -0.005263101 -0.002432538 0.008845011 12 6 0.000346056 0.001399553 -0.001187368 13 6 -0.001680860 0.000597461 -0.002824205 14 1 0.001341305 -0.000270083 -0.003554821 15 1 -0.000481552 -0.000075957 -0.000075857 16 1 -0.003082506 -0.002162056 0.010037894 17 1 0.000554533 -0.000509227 -0.001387653 18 1 0.000405824 -0.000195495 -0.001153578 19 1 -0.002745773 -0.000996971 0.002687529 20 1 0.001347431 0.006971944 0.005040564 21 1 0.000168080 0.001452666 0.000546910 22 1 0.004790975 -0.005172170 -0.008492345 23 1 0.002297893 -0.000909799 -0.003816124 ------------------------------------------------------------------- Cartesian Forces: Max 0.012238146 RMS 0.003694117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009480845 RMS 0.001480586 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 --- -0.03207 0.01015 0.01258 0.01586 0.01775 Eigenvalues --- 0.02105 0.02216 0.02310 0.02624 0.02830 Eigenvalues --- 0.03160 0.03269 0.03487 0.03852 0.04178 Eigenvalues --- 0.04678 0.05111 0.05387 0.05603 0.06293 Eigenvalues --- 0.06440 0.06683 0.07415 0.07693 0.08086 Eigenvalues --- 0.08192 0.08604 0.09552 0.09918 0.10553 Eigenvalues --- 0.11806 0.13047 0.13775 0.14532 0.15550 Eigenvalues --- 0.15987 0.17982 0.18428 0.20073 0.24022 Eigenvalues --- 0.25006 0.26547 0.27774 0.28848 0.30373 Eigenvalues --- 0.30692 0.31303 0.31429 0.31430 0.31592 Eigenvalues --- 0.32421 0.32686 0.32686 0.32884 0.33049 Eigenvalues --- 0.34043 0.34635 0.36424 0.41868 0.42671 Eigenvalues --- 0.48264 0.96250 0.967051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 D61 D62 1 0.38784 0.37132 0.19204 0.17928 0.16821 D63 D100 D91 D86 D94 1 0.16481 0.16188 -0.15077 0.14939 -0.14862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00415 0.02329 0.00354 -0.03207 2 R2 0.00452 0.02765 0.00383 0.01015 3 R3 0.00106 0.01026 -0.00577 0.01258 4 R4 0.00103 0.00673 0.00777 0.01586 5 R5 -0.00121 0.01950 0.00369 0.01775 6 R6 0.05865 -0.08315 0.00242 0.02105 7 R7 0.04791 0.37132 -0.00367 0.02216 8 R8 0.01648 -0.00398 -0.00342 0.02310 9 R9 0.00920 0.01073 0.00035 0.02624 10 R10 0.04610 0.38784 -0.00098 0.02830 11 R11 0.00614 -0.00663 0.00217 0.03160 12 R12 0.59803 0.01596 0.00041 0.03269 13 R13 0.03300 -0.07858 -0.00168 0.03487 14 R14 0.00617 -0.00947 0.00008 0.03852 15 R15 0.00385 0.00050 0.00612 0.04178 16 R16 -0.03606 0.09591 0.00172 0.04678 17 R17 -0.00111 0.00728 0.00120 0.05111 18 R18 0.01727 -0.07371 0.00100 0.05387 19 R19 -0.01438 0.00990 0.00018 0.05603 20 R20 0.00647 -0.00266 0.00135 0.06293 21 R21 0.00359 -0.00304 0.00088 0.06440 22 R22 -0.00072 0.01710 -0.00157 0.06683 23 R23 -0.00121 -0.00095 -0.00095 0.07415 24 R24 -0.00144 0.00134 -0.00046 0.07693 25 R25 -0.00122 0.00013 -0.00018 0.08086 26 R26 -0.01753 -0.00641 -0.00009 0.08192 27 R27 0.36739 0.09203 0.00222 0.08604 28 A1 0.00902 -0.00571 0.00031 0.09552 29 A2 -0.00143 0.00511 0.00087 0.09918 30 A3 0.00268 -0.01563 -0.00148 0.10553 31 A4 -0.00139 0.01032 -0.00145 0.11806 32 A5 -0.00299 0.01714 0.00457 0.13047 33 A6 0.06852 -0.02104 -0.00094 0.13775 34 A7 -0.01791 0.00735 0.00525 0.14532 35 A8 -0.01788 -0.02527 -0.00068 0.15550 36 A9 -0.02722 0.02088 -0.00300 0.15987 37 A10 0.06935 -0.06638 0.00268 0.17982 38 A11 -0.01155 0.02302 0.00182 0.18428 39 A12 -0.02625 0.01367 0.00269 0.20073 40 A13 -0.02905 0.01034 0.00074 0.24022 41 A14 0.08140 -0.02744 -0.00032 0.25006 42 A15 -0.01017 0.00512 0.00038 0.26547 43 A16 0.08124 -0.08520 0.00075 0.27774 44 A17 -0.00391 0.00590 0.00090 0.28848 45 A18 0.00291 -0.01769 0.00170 0.30373 46 A19 0.05129 -0.02244 0.00084 0.30692 47 A20 0.00101 0.00927 0.00015 0.31303 48 A21 0.07050 0.05280 -0.00013 0.31429 49 A22 -0.11550 0.00955 0.00018 0.31430 50 A23 0.07990 -0.05575 0.00244 0.31592 51 A24 0.07390 -0.03581 -0.00115 0.32421 52 A25 -0.03540 -0.02589 0.00025 0.32686 53 A26 -0.03210 -0.00003 -0.00032 0.32686 54 A27 -0.01502 0.02822 -0.00118 0.32884 55 A28 -0.00258 0.01903 -0.00084 0.33049 56 A29 -0.01644 0.02095 -0.00094 0.34043 57 A30 -0.00456 0.00627 -0.00454 0.34635 58 A31 0.01806 -0.02322 -0.00266 0.36424 59 A32 -0.01166 0.01224 0.00151 0.41868 60 A33 0.02068 -0.03514 0.00120 0.42671 61 A34 -0.01810 0.02957 0.00558 0.48264 62 A35 0.09290 -0.07259 -0.00027 0.96250 63 A36 0.06484 -0.00052 0.00319 0.96705 64 A37 -0.02738 -0.04621 0.000001000.00000 65 A38 -0.04373 -0.00388 0.000001000.00000 66 A39 -0.01039 0.02867 0.000001000.00000 67 A40 -0.00254 0.02736 0.000001000.00000 68 A41 -0.02368 -0.00008 0.000001000.00000 69 A42 0.00287 0.01766 0.000001000.00000 70 A43 0.01030 -0.01742 0.000001000.00000 71 A44 0.00579 0.01094 0.000001000.00000 72 A45 0.00500 -0.01040 0.000001000.00000 73 A46 0.00081 -0.00202 0.000001000.00000 74 A47 -0.00037 0.00304 0.000001000.00000 75 A48 -0.00139 -0.00870 0.000001000.00000 76 A49 -0.00373 0.02040 0.000001000.00000 77 A50 0.00440 -0.00519 0.000001000.00000 78 A51 -0.00418 -0.00023 0.000001000.00000 79 A52 0.00522 -0.00864 0.000001000.00000 80 A53 -0.01880 0.04965 0.000001000.00000 81 A54 0.00752 0.03525 0.000001000.00000 82 A55 -0.03233 -0.01950 0.000001000.00000 83 D1 0.00860 0.00166 0.000001000.00000 84 D2 -0.00007 -0.01042 0.000001000.00000 85 D3 -0.00725 -0.05507 0.000001000.00000 86 D4 -0.00767 -0.00493 0.000001000.00000 87 D5 0.09714 -0.00776 0.000001000.00000 88 D6 0.00908 0.02062 0.000001000.00000 89 D7 0.01521 -0.00995 0.000001000.00000 90 D8 0.13964 -0.10208 0.000001000.00000 91 D9 -0.00191 0.00516 0.000001000.00000 92 D10 0.00421 -0.02541 0.000001000.00000 93 D11 0.12865 -0.11755 0.000001000.00000 94 D12 -0.01292 -0.02284 0.000001000.00000 95 D13 0.06420 -0.03881 0.000001000.00000 96 D14 0.13753 -0.13734 0.000001000.00000 97 D15 -0.08069 0.00416 0.000001000.00000 98 D16 -0.00357 -0.01181 0.000001000.00000 99 D17 0.06975 -0.11034 0.000001000.00000 100 D18 -0.14688 0.10202 0.000001000.00000 101 D19 -0.06976 0.08605 0.000001000.00000 102 D20 0.00357 -0.01248 0.000001000.00000 103 D21 -0.02074 0.01229 0.000001000.00000 104 D22 -0.00471 0.02180 0.000001000.00000 105 D23 -0.01816 0.01684 0.000001000.00000 106 D24 -0.00491 0.01602 0.000001000.00000 107 D25 0.01112 0.02553 0.000001000.00000 108 D26 -0.00234 0.02057 0.000001000.00000 109 D27 -0.01568 0.01612 0.000001000.00000 110 D28 0.00035 0.02564 0.000001000.00000 111 D29 -0.01310 0.02068 0.000001000.00000 112 D30 -0.02717 0.06081 0.000001000.00000 113 D31 0.12379 -0.08471 0.000001000.00000 114 D32 0.01275 0.01841 0.000001000.00000 115 D33 0.01237 0.08242 0.000001000.00000 116 D34 0.02808 -0.00443 0.000001000.00000 117 D35 0.01426 0.00903 0.000001000.00000 118 D36 0.01388 0.07304 0.000001000.00000 119 D37 -0.13460 0.12803 0.000001000.00000 120 D38 -0.13499 0.19204 0.000001000.00000 121 D39 -0.11927 0.10519 0.000001000.00000 122 D40 0.02048 0.00075 0.000001000.00000 123 D41 0.00766 -0.02265 0.000001000.00000 124 D42 0.01624 -0.01064 0.000001000.00000 125 D43 0.03630 0.01711 0.000001000.00000 126 D44 0.02348 -0.00629 0.000001000.00000 127 D45 0.03206 0.00573 0.000001000.00000 128 D46 0.02400 0.02135 0.000001000.00000 129 D47 0.01118 -0.00204 0.000001000.00000 130 D48 0.01976 0.00997 0.000001000.00000 131 D49 -0.02051 0.05431 0.000001000.00000 132 D50 -0.03464 0.05724 0.000001000.00000 133 D51 -0.03188 0.07501 0.000001000.00000 134 D52 0.01024 -0.04084 0.000001000.00000 135 D53 -0.00367 -0.02176 0.000001000.00000 136 D54 0.14424 -0.11881 0.000001000.00000 137 D55 0.13034 -0.09973 0.000001000.00000 138 D56 0.00805 0.01491 0.000001000.00000 139 D57 -0.00586 0.03399 0.000001000.00000 140 D58 -0.02397 0.09056 0.000001000.00000 141 D59 -0.01954 0.07949 0.000001000.00000 142 D60 -0.01623 0.07609 0.000001000.00000 143 D61 -0.16193 0.17928 0.000001000.00000 144 D62 -0.15751 0.16821 0.000001000.00000 145 D63 -0.15419 0.16481 0.000001000.00000 146 D64 -0.02653 0.04662 0.000001000.00000 147 D65 -0.02210 0.03555 0.000001000.00000 148 D66 -0.01879 0.03215 0.000001000.00000 149 D67 0.02206 -0.02121 0.000001000.00000 150 D68 -0.01218 0.00724 0.000001000.00000 151 D69 0.03885 -0.04406 0.000001000.00000 152 D70 0.00461 -0.01561 0.000001000.00000 153 D71 -0.03166 0.03715 0.000001000.00000 154 D72 -0.14807 0.07641 0.000001000.00000 155 D73 -0.00862 -0.05767 0.000001000.00000 156 D74 -0.00611 0.02223 0.000001000.00000 157 D75 -0.12252 0.06150 0.000001000.00000 158 D76 0.01692 -0.07259 0.000001000.00000 159 D77 -0.01282 0.02650 0.000001000.00000 160 D78 -0.04614 0.05189 0.000001000.00000 161 D79 -0.01587 0.07847 0.000001000.00000 162 D80 -0.02342 0.10501 0.000001000.00000 163 D81 -0.01473 0.10174 0.000001000.00000 164 D82 0.11399 -0.00728 0.000001000.00000 165 D83 0.10644 0.01926 0.000001000.00000 166 D84 0.11513 0.01599 0.000001000.00000 167 D85 -0.02218 0.12285 0.000001000.00000 168 D86 -0.02973 0.14939 0.000001000.00000 169 D87 -0.02104 0.14611 0.000001000.00000 170 D88 0.03770 -0.12061 0.000001000.00000 171 D89 0.03647 -0.10751 0.000001000.00000 172 D90 0.03036 -0.09424 0.000001000.00000 173 D91 0.04651 -0.15077 0.000001000.00000 174 D92 0.04528 -0.13767 0.000001000.00000 175 D93 0.03917 -0.12440 0.000001000.00000 176 D94 0.03891 -0.14862 0.000001000.00000 177 D95 0.03768 -0.13552 0.000001000.00000 178 D96 0.03156 -0.12225 0.000001000.00000 179 D97 0.04391 -0.07038 0.000001000.00000 180 D98 0.04888 -0.08523 0.000001000.00000 181 D99 0.04323 -0.07464 0.000001000.00000 182 D100 -0.11337 0.16188 0.000001000.00000 RFO step: Lambda0=3.864019479D-04 Lambda=-8.34265346D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.02430178 RMS(Int)= 0.00055737 Iteration 2 RMS(Cart)= 0.00049262 RMS(Int)= 0.00024293 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00024293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66286 0.00072 0.00000 -0.00067 -0.00058 2.66228 R2 2.66129 0.00198 0.00000 0.00225 0.00228 2.66357 R3 2.30691 0.00283 0.00000 0.00020 0.00020 2.30711 R4 2.30617 0.00045 0.00000 -0.00016 -0.00016 2.30602 R5 2.80718 0.00220 0.00000 0.00636 0.00638 2.81356 R6 2.67488 -0.00084 0.00000 -0.00257 -0.00266 2.67222 R7 3.95793 0.00948 0.00000 0.04567 0.04592 4.00385 R8 2.06812 0.00135 0.00000 0.00093 0.00095 2.06907 R9 2.80879 0.00286 0.00000 0.00363 0.00350 2.81230 R10 4.08867 0.00644 0.00000 0.02441 0.02411 4.11278 R11 2.06115 0.00017 0.00000 0.00149 0.00149 2.06263 R12 4.66193 0.00898 0.00000 0.20466 0.20471 4.86664 R13 2.64678 -0.00190 0.00000 -0.00518 -0.00532 2.64146 R14 2.82922 0.00133 0.00000 0.00713 0.00669 2.83591 R15 2.08500 -0.00002 0.00000 -0.00079 -0.00079 2.08421 R16 2.63767 0.00252 0.00000 0.00238 0.00229 2.63996 R17 2.08028 -0.00017 0.00000 -0.00115 -0.00115 2.07914 R18 2.64101 -0.00109 0.00000 -0.00104 -0.00067 2.64034 R19 2.08063 0.00123 0.00000 -0.00320 -0.00322 2.07742 R20 2.81698 0.00276 0.00000 0.01311 0.01324 2.83021 R21 2.07998 0.00031 0.00000 0.00042 0.00042 2.08040 R22 2.86852 -0.00018 0.00000 0.00051 0.00059 2.86911 R23 2.11556 0.00039 0.00000 0.00065 0.00065 2.11620 R24 2.12628 0.00058 0.00000 0.00258 0.00258 2.12887 R25 2.11516 0.00035 0.00000 0.00308 0.00308 2.11824 R26 2.13370 0.00145 0.00000 -0.00544 -0.00566 2.12805 R27 3.60938 0.00651 0.00000 0.18122 0.18147 3.79085 A1 1.88415 -0.00024 0.00000 -0.00043 -0.00053 1.88363 A2 2.02770 0.00008 0.00000 0.00013 0.00016 2.02786 A3 1.89880 0.00030 0.00000 0.00287 0.00275 1.90155 A4 2.35658 -0.00038 0.00000 -0.00316 -0.00313 2.35344 A5 1.86871 0.00012 0.00000 -0.00159 -0.00175 1.86696 A6 1.74240 0.00090 0.00000 0.01248 0.01238 1.75478 A7 2.14188 -0.00092 0.00000 -0.02453 -0.02481 2.11708 A8 1.83291 -0.00057 0.00000 -0.00491 -0.00481 1.82810 A9 2.20603 0.00031 0.00000 0.00739 0.00648 2.21252 A10 1.50151 0.00083 0.00000 0.03632 0.03668 1.53819 A11 1.86194 0.00031 0.00000 0.00197 0.00209 1.86403 A12 1.92268 -0.00015 0.00000 -0.00156 -0.00177 1.92091 A13 2.21821 -0.00007 0.00000 -0.00739 -0.00807 2.21014 A14 1.63762 0.00039 0.00000 0.00609 0.00605 1.64366 A15 2.14482 -0.00065 0.00000 -0.01274 -0.01360 2.13122 A16 1.49009 0.00072 0.00000 0.03964 0.04009 1.53018 A17 2.02384 0.00022 0.00000 0.00008 0.00009 2.02393 A18 1.90401 -0.00045 0.00000 0.00031 0.00020 1.90421 A19 1.50892 0.00126 0.00000 -0.00187 -0.00157 1.50735 A20 2.35430 0.00023 0.00000 0.00071 0.00052 2.35481 A21 1.52976 0.00045 0.00000 0.00283 0.00274 1.53250 A22 1.70212 -0.00144 0.00000 -0.02229 -0.02244 1.67968 A23 1.65479 0.00039 0.00000 0.00527 0.00522 1.66001 A24 1.60397 -0.00020 0.00000 0.01260 0.01245 1.61642 A25 1.81562 -0.00077 0.00000 -0.03472 -0.03450 1.78112 A26 2.12949 0.00037 0.00000 -0.00174 -0.00168 2.12781 A27 2.06338 0.00015 0.00000 0.00628 0.00616 2.06954 A28 2.01730 -0.00029 0.00000 0.00173 0.00167 2.01896 A29 2.06340 -0.00006 0.00000 0.00112 0.00114 2.06454 A30 2.09430 0.00058 0.00000 0.00568 0.00565 2.09995 A31 2.10707 -0.00058 0.00000 -0.00722 -0.00723 2.09984 A32 2.04703 0.00002 0.00000 -0.00231 -0.00247 2.04456 A33 2.12133 -0.00051 0.00000 -0.00917 -0.01005 2.11127 A34 2.06683 0.00073 0.00000 0.02161 0.02210 2.08893 A35 1.56535 0.00048 0.00000 0.01857 0.01865 1.58400 A36 1.80451 -0.00007 0.00000 0.00076 0.00075 1.80526 A37 1.73187 -0.00101 0.00000 -0.02841 -0.02848 1.70338 A38 2.04201 0.00001 0.00000 -0.00536 -0.00547 2.03654 A39 2.10744 0.00010 0.00000 0.00307 0.00328 2.11072 A40 2.04796 0.00016 0.00000 0.00645 0.00634 2.05430 A41 1.93055 -0.00007 0.00000 0.00032 0.00028 1.93082 A42 1.94818 0.00016 0.00000 0.00927 0.00913 1.95731 A43 1.86691 0.00042 0.00000 -0.00040 -0.00034 1.86657 A44 1.92445 0.00011 0.00000 0.00404 0.00412 1.92856 A45 1.92294 -0.00070 0.00000 -0.01531 -0.01543 1.90752 A46 1.86900 0.00006 0.00000 0.00150 0.00150 1.87049 A47 1.94892 0.00002 0.00000 -0.00160 -0.00166 1.94726 A48 1.92764 -0.00019 0.00000 -0.00306 -0.00309 1.92455 A49 1.90801 -0.00005 0.00000 0.00436 0.00379 1.91180 A50 1.95463 -0.00063 0.00000 -0.01468 -0.01476 1.93987 A51 1.86014 0.00056 0.00000 0.01175 0.01227 1.87242 A52 1.86065 0.00033 0.00000 0.00454 0.00459 1.86524 A53 1.45046 0.00033 0.00000 -0.03848 -0.03864 1.41183 A54 1.91076 0.00179 0.00000 0.00298 0.00216 1.91292 A55 1.68657 -0.00038 0.00000 -0.03331 -0.03364 1.65293 D1 -3.01156 -0.00058 0.00000 -0.01523 -0.01534 -3.02691 D2 0.11645 -0.00036 0.00000 -0.02535 -0.02539 0.09106 D3 3.00432 0.00060 0.00000 0.03930 0.03937 3.04369 D4 -0.09556 0.00062 0.00000 0.01729 0.01736 -0.07821 D5 -1.78402 0.00170 0.00000 0.04153 0.04165 -1.74237 D6 -0.09351 -0.00006 0.00000 0.02402 0.02402 -0.06949 D7 1.81180 -0.00029 0.00000 0.02304 0.02306 1.83486 D8 -2.87276 0.00112 0.00000 0.07015 0.06962 -2.80313 D9 3.03084 0.00022 0.00000 0.01122 0.01136 3.04220 D10 -1.34703 -0.00001 0.00000 0.01024 0.01040 -1.33664 D11 0.25160 0.00140 0.00000 0.05735 0.05696 0.30856 D12 0.03371 0.00037 0.00000 -0.01310 -0.01303 0.02069 D13 1.78984 0.00089 0.00000 -0.00597 -0.00596 1.78388 D14 -2.75176 0.00170 0.00000 0.04256 0.04265 -2.70912 D15 -1.80770 -0.00045 0.00000 -0.02441 -0.02421 -1.83191 D16 -0.05157 0.00007 0.00000 -0.01728 -0.01714 -0.06871 D17 1.69001 0.00088 0.00000 0.03125 0.03147 1.72148 D18 2.79576 -0.00120 0.00000 -0.07010 -0.07043 2.72533 D19 -1.73129 -0.00067 0.00000 -0.06297 -0.06337 -1.79466 D20 0.01029 0.00014 0.00000 -0.01443 -0.01476 -0.00447 D21 -0.86349 -0.00028 0.00000 0.01129 0.01156 -0.85193 D22 -2.99884 -0.00067 0.00000 0.01104 0.01113 -2.98771 D23 1.24272 -0.00018 0.00000 0.01120 0.01151 1.25423 D24 1.07015 0.00000 0.00000 0.01257 0.01263 1.08278 D25 -1.06521 -0.00038 0.00000 0.01232 0.01220 -1.05300 D26 -3.10683 0.00010 0.00000 0.01248 0.01258 -3.09425 D27 -3.00222 0.00050 0.00000 0.02999 0.02955 -2.97267 D28 1.14561 0.00011 0.00000 0.02974 0.02912 1.17473 D29 -0.89601 0.00060 0.00000 0.02990 0.02950 -0.86651 D30 -2.66672 0.00057 0.00000 -0.00186 -0.00206 -2.66878 D31 0.90940 0.00210 0.00000 0.05737 0.05690 0.96629 D32 0.03672 -0.00063 0.00000 -0.00214 -0.00220 0.03452 D33 -3.05193 -0.00060 0.00000 -0.03004 -0.03014 -3.08206 D34 1.58723 0.00016 0.00000 -0.01175 -0.01155 1.57568 D35 -1.92459 -0.00067 0.00000 -0.00300 -0.00288 -1.92747 D36 1.26995 -0.00064 0.00000 -0.03091 -0.03082 1.23913 D37 2.84077 -0.00176 0.00000 -0.05373 -0.05359 2.78718 D38 -0.24787 -0.00173 0.00000 -0.08163 -0.08153 -0.32940 D39 -1.89190 -0.00097 0.00000 -0.06334 -0.06294 -1.95485 D40 -1.01309 0.00023 0.00000 0.01968 0.01969 -0.99340 D41 1.04175 0.00036 0.00000 0.01917 0.01919 1.06094 D42 -3.12733 0.00013 0.00000 0.01571 0.01578 -3.11155 D43 0.89511 0.00070 0.00000 0.02402 0.02410 0.91921 D44 2.94995 0.00083 0.00000 0.02351 0.02360 2.97355 D45 -1.21913 0.00060 0.00000 0.02004 0.02019 -1.19894 D46 3.03705 0.00005 0.00000 0.01200 0.01207 3.04912 D47 -1.19129 0.00017 0.00000 0.01149 0.01156 -1.17973 D48 0.92281 -0.00006 0.00000 0.00802 0.00815 0.93096 D49 1.70790 0.00087 0.00000 0.02439 0.02420 1.73210 D50 -2.54727 0.00095 0.00000 0.02436 0.02417 -2.52310 D51 -0.19113 0.00115 0.00000 0.02384 0.02360 -0.16753 D52 -1.14364 0.00047 0.00000 -0.00015 0.00004 -1.14360 D53 1.79448 0.00006 0.00000 -0.00331 -0.00320 1.79128 D54 0.51918 0.00053 0.00000 0.01791 0.01790 0.53707 D55 -2.82589 0.00012 0.00000 0.01476 0.01465 -2.81123 D56 -3.04149 0.00110 0.00000 0.03552 0.03557 -3.00592 D57 -0.10337 0.00069 0.00000 0.03237 0.03233 -0.07104 D58 1.57208 0.00001 0.00000 -0.01212 -0.01225 1.55984 D59 -2.52388 -0.00094 0.00000 -0.03475 -0.03489 -2.55877 D60 -0.48191 -0.00067 0.00000 -0.02842 -0.02884 -0.51075 D61 -0.11874 -0.00037 0.00000 -0.02615 -0.02612 -0.14487 D62 2.06848 -0.00131 0.00000 -0.04878 -0.04876 2.01971 D63 -2.17273 -0.00105 0.00000 -0.04245 -0.04272 -2.21545 D64 -2.85154 -0.00101 0.00000 -0.04438 -0.04436 -2.89590 D65 -0.66432 -0.00196 0.00000 -0.06702 -0.06700 -0.73132 D66 1.37765 -0.00169 0.00000 -0.06068 -0.06095 1.31670 D67 -0.15798 -0.00039 0.00000 0.00696 0.00699 -0.15099 D68 2.65046 0.00058 0.00000 0.04518 0.04494 2.69540 D69 -3.09455 -0.00012 0.00000 0.00856 0.00867 -3.08588 D70 -0.28611 0.00085 0.00000 0.04678 0.04662 -0.23949 D71 1.25087 0.00079 0.00000 -0.00740 -0.00732 1.24355 D72 -0.58000 0.00062 0.00000 -0.01732 -0.01719 -0.59719 D73 3.00608 -0.00009 0.00000 -0.02905 -0.02896 2.97711 D74 -1.56827 0.00009 0.00000 -0.03852 -0.03852 -1.60679 D75 2.88405 -0.00008 0.00000 -0.04844 -0.04840 2.83565 D76 0.18694 -0.00080 0.00000 -0.06017 -0.06016 0.12678 D77 -1.63501 -0.00085 0.00000 -0.03845 -0.03792 -1.67293 D78 1.16979 0.00001 0.00000 -0.00429 -0.00372 1.16606 D79 -0.74434 -0.00113 0.00000 -0.01386 -0.01406 -0.75840 D80 1.40535 -0.00092 0.00000 -0.00185 -0.00198 1.40338 D81 -2.83876 -0.00050 0.00000 0.00474 0.00462 -2.83414 D82 0.94172 -0.00061 0.00000 0.00652 0.00635 0.94807 D83 3.09142 -0.00040 0.00000 0.01852 0.01843 3.10984 D84 -1.15270 0.00001 0.00000 0.02512 0.02503 -1.12767 D85 -2.62893 0.00006 0.00000 0.01709 0.01706 -2.61188 D86 -0.47924 0.00027 0.00000 0.02909 0.02914 -0.45010 D87 1.55983 0.00069 0.00000 0.03569 0.03574 1.59557 D88 -0.55645 0.00045 0.00000 0.01440 0.01440 -0.54205 D89 -2.72864 0.00116 0.00000 0.03079 0.03067 -2.69797 D90 1.52610 0.00076 0.00000 0.02612 0.02580 1.55190 D91 -2.71983 0.00021 0.00000 -0.00050 -0.00041 -2.72025 D92 1.39116 0.00092 0.00000 0.01590 0.01585 1.40701 D93 -0.63729 0.00051 0.00000 0.01122 0.01098 -0.62631 D94 1.50404 0.00050 0.00000 0.00457 0.00468 1.50872 D95 -0.66815 0.00121 0.00000 0.02097 0.02095 -0.64721 D96 -2.69660 0.00080 0.00000 0.01629 0.01607 -2.68052 D97 0.03372 0.00193 0.00000 0.04343 0.04354 0.07726 D98 -2.07523 0.00160 0.00000 0.03603 0.03608 -2.03915 D99 2.11758 0.00187 0.00000 0.04473 0.04456 2.16213 D100 0.97389 -0.00196 0.00000 -0.05522 -0.05460 0.91929 Item Value Threshold Converged? Maximum Force 0.009481 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.152276 0.001800 NO RMS Displacement 0.024487 0.001200 NO Predicted change in Energy=-4.560548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.132164 -7.149800 0.738472 2 8 0 -3.142166 -6.878315 -0.194323 3 8 0 0.980551 -6.911556 1.424729 4 6 0 -0.046692 -6.332519 1.110720 5 6 0 -0.451159 -4.905069 0.986062 6 6 0 -1.758302 -4.892082 0.446784 7 6 0 -2.164385 -6.312716 0.268894 8 6 0 -0.704693 -4.394400 3.026656 9 6 0 -1.492244 -5.506873 3.336521 10 6 0 -2.751408 -5.613280 2.740859 11 6 0 -3.211428 -4.507819 2.020771 12 6 0 -2.817320 -3.157974 2.536192 13 6 0 -1.309781 -3.063154 2.689388 14 1 0 0.336828 -4.368059 3.388550 15 1 0 -1.056718 -6.364073 3.871343 16 1 0 -3.228264 -6.593340 2.597338 17 1 0 -4.118631 -4.573993 1.400622 18 1 0 -3.198223 -2.329951 1.885541 19 1 0 -1.029002 -2.301864 3.462743 20 1 0 -0.895951 -2.699319 1.707299 21 1 0 -3.302347 -3.037545 3.545824 22 1 0 0.294689 -4.106562 0.915966 23 1 0 -2.221834 -4.081104 -0.117859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.232469 0.000000 3 O 2.234115 4.429359 0.000000 4 C 1.408817 3.403379 1.220292 0.000000 5 C 2.358789 3.539565 2.503640 1.488874 0.000000 6 C 2.361022 2.504240 3.540617 2.333512 1.414076 7 C 1.409502 1.220872 3.403702 2.278966 2.330438 8 C 3.607041 4.741921 3.426703 2.803583 2.118746 9 C 3.094952 4.131580 3.426776 2.779479 2.640205 10 C 2.998733 3.219984 4.164761 3.238850 2.978593 11 C 3.598291 3.245103 4.868871 3.764742 2.974477 12 C 4.691080 4.626249 5.454223 4.448155 3.324750 13 C 4.531920 5.121414 4.653513 3.843999 2.651641 14 H 4.113263 5.589433 3.277248 3.032276 2.584812 15 H 3.230780 4.598171 3.230499 2.939760 3.289413 16 H 2.856338 2.807489 4.380684 3.521429 3.627503 17 H 3.999027 2.967699 5.609495 4.444901 3.705647 18 H 5.367990 5.001659 6.218168 5.152965 3.871260 19 H 5.561904 6.227639 5.425962 4.768975 3.639303 20 H 4.560834 5.111327 4.619962 3.778530 2.362913 21 H 5.431534 5.363383 6.152253 5.233152 4.262546 22 H 3.365816 4.552728 2.932105 2.260388 1.094905 23 H 3.367133 2.945717 4.543821 3.362963 2.243401 6 7 8 9 10 6 C 0.000000 7 C 1.488203 0.000000 8 C 2.830816 3.662770 0.000000 9 C 2.966367 3.242143 1.397801 0.000000 10 C 2.601763 2.635226 2.399248 1.397008 0.000000 11 C 2.176389 2.724523 2.703403 2.384303 1.397208 12 C 2.914494 3.939462 2.496497 2.813126 2.464703 13 C 2.928382 4.141110 1.500699 2.534528 2.929860 14 H 3.649405 4.446348 1.102917 2.155251 3.392238 15 H 3.792965 3.769244 2.171872 1.100231 2.171096 16 H 3.111262 2.575314 3.374620 2.177285 1.099321 17 H 2.565568 2.850095 3.785659 3.393506 2.178452 18 H 3.272295 4.420948 3.432461 3.886971 3.422202 19 H 4.041919 5.251351 2.161956 3.240772 3.801746 20 H 2.672220 4.090791 2.156521 3.300347 3.605848 21 H 3.927777 4.770741 2.976306 3.068853 2.754254 22 H 2.247654 3.366432 2.353004 3.318597 3.857349 23 H 1.091499 2.265606 3.505402 3.807606 3.286378 11 12 13 14 15 11 C 0.000000 12 C 1.497685 0.000000 13 C 2.479993 1.518267 0.000000 14 H 3.805321 3.484174 2.214254 0.000000 15 H 3.393091 3.893766 3.515270 2.481759 0.000000 16 H 2.163819 3.460398 4.018864 4.276421 2.528095 17 H 1.100900 2.233392 3.439941 4.883173 4.322518 18 H 2.182102 1.119847 2.179444 4.348506 4.980321 19 H 3.421768 2.188492 1.120926 2.477934 4.082800 20 H 2.954720 2.142216 1.126113 2.670401 4.259032 21 H 2.120320 1.126548 2.168976 3.877962 4.026735 22 H 3.697899 3.634495 2.609224 2.486730 3.956881 23 H 2.394811 2.872414 3.122291 4.350172 4.741643 16 17 18 19 20 16 H 0.000000 17 H 2.510507 0.000000 18 H 4.322505 2.473464 0.000000 19 H 4.899229 4.354390 2.682140 0.000000 20 H 4.625501 3.740872 2.338517 1.804787 0.000000 21 H 3.680869 2.762044 1.807781 2.390862 3.047181 22 H 4.628421 4.464390 4.036937 3.390452 2.006032 23 H 3.833605 2.479226 2.834340 4.172439 2.645468 21 22 23 21 H 0.000000 22 H 4.582316 0.000000 23 H 3.959684 2.720723 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.051865 0.159860 0.280433 2 8 0 -1.689708 2.337294 -0.053547 3 8 0 -2.161372 -2.064221 0.099487 4 6 0 -1.539539 -1.059393 -0.205070 5 6 0 -0.331023 -0.782071 -1.029285 6 6 0 -0.192716 0.623494 -1.099072 7 6 0 -1.300248 1.205268 -0.293057 8 6 0 1.196156 -1.408825 0.298868 9 6 0 0.702021 -0.702336 1.399118 10 6 0 0.700886 0.693560 1.343413 11 6 0 1.364603 1.289146 0.267799 12 6 0 2.590716 0.591715 -0.235489 13 6 0 2.280875 -0.854666 -0.577710 14 1 0 1.080937 -2.505564 0.281130 15 1 0 0.151112 -1.226803 2.194067 16 1 0 -0.013210 1.282736 1.936242 17 1 0 1.275008 2.369417 0.075526 18 1 0 3.042402 1.115047 -1.116489 19 1 0 3.200042 -1.492464 -0.508286 20 1 0 1.946095 -0.879782 -1.652616 21 1 0 3.350709 0.622998 0.595500 22 1 0 0.045604 -1.514312 -1.750944 23 1 0 0.314479 1.189909 -1.882204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2870770 0.8850271 0.6649404 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0513854460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003330 -0.003801 -0.003571 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) = -0.416175127426E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 8 0.001303387 -0.000293192 -0.002649357 2 8 -0.001830181 -0.000300729 0.000131302 3 8 0.000095855 -0.000093565 0.001554208 4 6 0.000460070 0.000193104 -0.001846408 5 6 -0.003856593 -0.000972325 -0.002530087 6 6 0.004253080 0.000781452 -0.000189646 7 6 0.002217539 0.000478831 -0.004926762 8 6 -0.002129001 0.002961708 0.008641676 9 6 0.002940890 0.002067718 0.002164790 10 6 -0.000382926 0.003272388 -0.006316724 11 6 -0.003694284 0.001094399 0.007892109 12 6 -0.000176144 -0.003456540 -0.002281623 13 6 -0.000253161 -0.003171289 -0.002085305 14 1 0.000852720 0.000134701 -0.002513369 15 1 0.000223318 -0.000179257 0.000250572 16 1 -0.002998211 -0.001560571 0.006612405 17 1 0.000533201 0.000055591 -0.000190970 18 1 0.000599426 -0.001570303 -0.001226159 19 1 -0.001730925 -0.001595015 0.001725381 20 1 0.002129616 0.004799569 0.003379803 21 1 -0.000645218 0.001079323 -0.000669963 22 1 0.001189260 -0.003176421 -0.004071532 23 1 0.000898283 -0.000549578 -0.000854340 ------------------------------------------------------------------- Cartesian Forces: Max 0.008641676 RMS 0.002692804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005802206 RMS 0.000997181 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 --- -0.03099 0.00910 0.01282 0.01439 0.01746 Eigenvalues --- 0.02071 0.02201 0.02265 0.02646 0.02864 Eigenvalues --- 0.03180 0.03267 0.03496 0.03880 0.04133 Eigenvalues --- 0.04682 0.05115 0.05424 0.05742 0.06261 Eigenvalues --- 0.06448 0.06707 0.07449 0.07569 0.08005 Eigenvalues --- 0.08178 0.08539 0.09583 0.09958 0.10428 Eigenvalues --- 0.11776 0.13015 0.13787 0.14416 0.15518 Eigenvalues --- 0.15928 0.18031 0.18429 0.20080 0.24137 Eigenvalues --- 0.24999 0.26548 0.27917 0.28966 0.30418 Eigenvalues --- 0.30735 0.31305 0.31430 0.31433 0.31734 Eigenvalues --- 0.32482 0.32686 0.32687 0.32856 0.33054 Eigenvalues --- 0.34045 0.34661 0.36527 0.41874 0.42678 Eigenvalues --- 0.48271 0.96250 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 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 D61 D62 1 0.38970 0.37398 0.18085 0.17877 0.16468 D63 D100 D86 D87 D91 1 0.16274 0.15794 0.15786 0.15625 -0.15501 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00413 0.02370 0.00234 -0.03099 2 R2 0.00427 0.02845 0.00506 0.00910 3 R3 0.00090 0.00998 -0.00452 0.01282 4 R4 0.00089 0.00664 0.00400 0.01439 5 R5 0.00011 0.02120 0.00102 0.01746 6 R6 0.05763 -0.08262 0.00085 0.02071 7 R7 0.01866 0.37398 -0.00170 0.02201 8 R8 0.01663 -0.00297 -0.00072 0.02265 9 R9 0.00985 0.01178 0.00022 0.02646 10 R10 0.01243 0.38970 -0.00036 0.02864 11 R11 0.00691 -0.00600 0.00094 0.03180 12 R12 0.58455 0.03765 0.00039 0.03267 13 R13 0.03312 -0.07816 -0.00076 0.03496 14 R14 0.00727 -0.00592 0.00006 0.03880 15 R15 0.00409 0.00046 0.00252 0.04133 16 R16 -0.03561 0.09540 0.00026 0.04682 17 R17 -0.00135 0.00700 0.00050 0.05115 18 R18 0.02059 -0.07283 0.00018 0.05424 19 R19 -0.01453 0.00847 0.00035 0.05742 20 R20 0.00846 0.00253 0.00061 0.06261 21 R21 0.00401 -0.00271 0.00006 0.06448 22 R22 0.00043 0.01690 -0.00077 0.06707 23 R23 -0.00108 -0.00034 -0.00061 0.07449 24 R24 -0.00149 0.00189 -0.00026 0.07569 25 R25 -0.00102 0.00087 0.00041 0.08005 26 R26 -0.01762 -0.00728 0.00065 0.08178 27 R27 0.35587 0.11616 0.00131 0.08539 28 A1 0.00950 -0.00548 -0.00014 0.09583 29 A2 -0.00120 0.00502 0.00143 0.09958 30 A3 0.00281 -0.01575 0.00153 0.10428 31 A4 -0.00185 0.01028 0.00096 0.11776 32 A5 -0.00367 0.01697 0.00368 0.13015 33 A6 0.06620 -0.02039 0.00015 0.13787 34 A7 -0.02294 0.00658 0.00372 0.14416 35 A8 -0.01294 -0.02530 -0.00128 0.15518 36 A9 -0.03042 0.02521 -0.00239 0.15928 37 A10 0.07283 -0.06128 0.00159 0.18031 38 A11 -0.01059 0.02296 0.00154 0.18429 39 A12 -0.02442 0.01410 0.00296 0.20080 40 A13 -0.03319 0.01230 -0.00136 0.24137 41 A14 0.08124 -0.02687 -0.00024 0.24999 42 A15 -0.01654 0.00652 -0.00080 0.26548 43 A16 0.08441 -0.08108 0.00098 0.27917 44 A17 -0.00276 0.00590 0.00234 0.28966 45 A18 0.00238 -0.01751 -0.00238 0.30418 46 A19 0.05396 -0.02439 0.00290 0.30735 47 A20 0.00041 0.01048 -0.00042 0.31305 48 A21 0.06527 0.05324 -0.00037 0.31430 49 A22 -0.11260 0.00813 -0.00080 0.31433 50 A23 0.07603 -0.05632 -0.00031 0.31734 51 A24 0.07240 -0.03430 -0.00065 0.32482 52 A25 -0.02965 -0.03088 -0.00018 0.32686 53 A26 -0.03320 0.00116 -0.00009 0.32687 54 A27 -0.01292 0.02739 -0.00129 0.32856 55 A28 -0.00140 0.01837 -0.00067 0.33054 56 A29 -0.01612 0.02196 0.00015 0.34045 57 A30 -0.00379 0.00707 -0.00228 0.34661 58 A31 0.01815 -0.02521 0.00018 0.36527 59 A32 -0.01101 0.01201 0.00155 0.41874 60 A33 0.02003 -0.03661 0.00221 0.42678 61 A34 -0.01398 0.03203 -0.00042 0.48271 62 A35 0.09086 -0.07249 0.00010 0.96250 63 A36 0.05992 0.00116 0.00168 0.96701 64 A37 -0.02146 -0.05048 0.000001000.00000 65 A38 -0.04333 -0.00377 0.000001000.00000 66 A39 -0.00904 0.02804 0.000001000.00000 67 A40 -0.00232 0.02796 0.000001000.00000 68 A41 -0.02097 -0.00095 0.000001000.00000 69 A42 0.00169 0.02056 0.000001000.00000 70 A43 0.00983 -0.01707 0.000001000.00000 71 A44 0.00550 0.01099 0.000001000.00000 72 A45 0.00396 -0.01342 0.000001000.00000 73 A46 0.00101 -0.00204 0.000001000.00000 74 A47 0.00040 0.00357 0.000001000.00000 75 A48 -0.00263 -0.00876 0.000001000.00000 76 A49 -0.00385 0.02092 0.000001000.00000 77 A50 0.00281 -0.00797 0.000001000.00000 78 A51 -0.00197 0.00027 0.000001000.00000 79 A52 0.00535 -0.00763 0.000001000.00000 80 A53 -0.03167 0.04299 0.000001000.00000 81 A54 -0.00237 0.03578 0.000001000.00000 82 A55 -0.03079 -0.02309 0.000001000.00000 83 D1 0.00374 0.00109 0.000001000.00000 84 D2 -0.00477 -0.01495 0.000001000.00000 85 D3 -0.00201 -0.04925 0.000001000.00000 86 D4 -0.00310 -0.00159 0.000001000.00000 87 D5 0.09775 -0.00241 0.000001000.00000 88 D6 0.01189 0.02521 0.000001000.00000 89 D7 0.02233 -0.00509 0.000001000.00000 90 D8 0.14519 -0.08938 0.000001000.00000 91 D9 0.00115 0.00468 0.000001000.00000 92 D10 0.01160 -0.02561 0.000001000.00000 93 D11 0.13445 -0.10991 0.000001000.00000 94 D12 -0.01295 -0.02537 0.000001000.00000 95 D13 0.06503 -0.04049 0.000001000.00000 96 D14 0.14115 -0.13208 0.000001000.00000 97 D15 -0.07977 0.00101 0.000001000.00000 98 D16 -0.00179 -0.01412 0.000001000.00000 99 D17 0.07433 -0.10570 0.000001000.00000 100 D18 -0.15290 0.09154 0.000001000.00000 101 D19 -0.07492 0.07641 0.000001000.00000 102 D20 0.00120 -0.01517 0.000001000.00000 103 D21 -0.02167 0.01494 0.000001000.00000 104 D22 -0.00631 0.02463 0.000001000.00000 105 D23 -0.01914 0.01957 0.000001000.00000 106 D24 -0.00616 0.01845 0.000001000.00000 107 D25 0.00919 0.02815 0.000001000.00000 108 D26 -0.00364 0.02308 0.000001000.00000 109 D27 -0.01773 0.02193 0.000001000.00000 110 D28 -0.00237 0.03162 0.000001000.00000 111 D29 -0.01521 0.02655 0.000001000.00000 112 D30 -0.03056 0.05511 0.000001000.00000 113 D31 0.12370 -0.08016 0.000001000.00000 114 D32 0.01001 0.01795 0.000001000.00000 115 D33 0.00868 0.07866 0.000001000.00000 116 D34 0.02895 -0.00692 0.000001000.00000 117 D35 0.00918 0.00786 0.000001000.00000 118 D36 0.00784 0.06856 0.000001000.00000 119 D37 -0.14044 0.12014 0.000001000.00000 120 D38 -0.14177 0.18085 0.000001000.00000 121 D39 -0.12150 0.09528 0.000001000.00000 122 D40 0.01949 0.00395 0.000001000.00000 123 D41 0.00808 -0.01987 0.000001000.00000 124 D42 0.01580 -0.00768 0.000001000.00000 125 D43 0.03653 0.02066 0.000001000.00000 126 D44 0.02512 -0.00315 0.000001000.00000 127 D45 0.03285 0.00904 0.000001000.00000 128 D46 0.02489 0.02234 0.000001000.00000 129 D47 0.01348 -0.00147 0.000001000.00000 130 D48 0.02120 0.01071 0.000001000.00000 131 D49 -0.02449 0.06096 0.000001000.00000 132 D50 -0.03711 0.06392 0.000001000.00000 133 D51 -0.03531 0.08111 0.000001000.00000 134 D52 0.01272 -0.04001 0.000001000.00000 135 D53 0.00538 -0.02232 0.000001000.00000 136 D54 0.14191 -0.11644 0.000001000.00000 137 D55 0.13457 -0.09876 0.000001000.00000 138 D56 0.00538 0.02255 0.000001000.00000 139 D57 -0.00197 0.04023 0.000001000.00000 140 D58 -0.03420 0.09040 0.000001000.00000 141 D59 -0.03220 0.07631 0.000001000.00000 142 D60 -0.02953 0.07438 0.000001000.00000 143 D61 -0.16594 0.17877 0.000001000.00000 144 D62 -0.16394 0.16468 0.000001000.00000 145 D63 -0.16127 0.16274 0.000001000.00000 146 D64 -0.03089 0.04144 0.000001000.00000 147 D65 -0.02888 0.02735 0.000001000.00000 148 D66 -0.02622 0.02542 0.000001000.00000 149 D67 0.02405 -0.02162 0.000001000.00000 150 D68 0.00294 0.01200 0.000001000.00000 151 D69 0.03409 -0.04326 0.000001000.00000 152 D70 0.01297 -0.00964 0.000001000.00000 153 D71 -0.03393 0.03704 0.000001000.00000 154 D72 -0.14272 0.07438 0.000001000.00000 155 D73 -0.00470 -0.06313 0.000001000.00000 156 D74 -0.01911 0.01595 0.000001000.00000 157 D75 -0.12790 0.05329 0.000001000.00000 158 D76 0.01013 -0.08422 0.000001000.00000 159 D77 -0.02002 0.02184 0.000001000.00000 160 D78 -0.04097 0.05258 0.000001000.00000 161 D79 -0.02238 0.08076 0.000001000.00000 162 D80 -0.02957 0.10929 0.000001000.00000 163 D81 -0.02138 0.10767 0.000001000.00000 164 D82 0.10206 -0.00397 0.000001000.00000 165 D83 0.09487 0.02456 0.000001000.00000 166 D84 0.10307 0.02295 0.000001000.00000 167 D85 -0.03265 0.12933 0.000001000.00000 168 D86 -0.03984 0.15786 0.000001000.00000 169 D87 -0.03165 0.15625 0.000001000.00000 170 D88 0.04730 -0.12134 0.000001000.00000 171 D89 0.04837 -0.10675 0.000001000.00000 172 D90 0.04158 -0.09344 0.000001000.00000 173 D91 0.05622 -0.15501 0.000001000.00000 174 D92 0.05728 -0.14042 0.000001000.00000 175 D93 0.05049 -0.12711 0.000001000.00000 176 D94 0.04932 -0.15088 0.000001000.00000 177 D95 0.05039 -0.13629 0.000001000.00000 178 D96 0.04359 -0.12298 0.000001000.00000 179 D97 0.05408 -0.06714 0.000001000.00000 180 D98 0.05701 -0.08375 0.000001000.00000 181 D99 0.05192 -0.07055 0.000001000.00000 182 D100 -0.12477 0.15794 0.000001000.00000 RFO step: Lambda0=1.753969730D-04 Lambda=-4.76412005D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.02653404 RMS(Int)= 0.00139679 Iteration 2 RMS(Cart)= 0.00145934 RMS(Int)= 0.00023396 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00023395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66228 0.00019 0.00000 -0.00223 -0.00209 2.66019 R2 2.66357 0.00038 0.00000 -0.00136 -0.00138 2.66220 R3 2.30711 0.00156 0.00000 -0.00026 -0.00026 2.30685 R4 2.30602 0.00053 0.00000 0.00032 0.00032 2.30634 R5 2.81356 0.00011 0.00000 0.00087 0.00097 2.81453 R6 2.67222 -0.00193 0.00000 -0.00837 -0.00846 2.66376 R7 4.00385 0.00580 0.00000 0.05126 0.05145 4.05530 R8 2.06907 -0.00007 0.00000 -0.00300 -0.00302 2.06605 R9 2.81230 0.00059 0.00000 -0.00205 -0.00227 2.81002 R10 4.11278 0.00365 0.00000 0.02376 0.02349 4.13627 R11 2.06263 -0.00035 0.00000 -0.00042 -0.00042 2.06221 R12 4.86664 0.00537 0.00000 0.22046 0.22046 5.08710 R13 2.64146 -0.00200 0.00000 -0.00653 -0.00663 2.63483 R14 2.83591 -0.00242 0.00000 -0.01358 -0.01399 2.82192 R15 2.08421 -0.00002 0.00000 -0.00081 -0.00081 2.08340 R16 2.63996 0.00274 0.00000 0.00750 0.00747 2.64743 R17 2.07914 0.00035 0.00000 0.00116 0.00116 2.08030 R18 2.64034 -0.00253 0.00000 -0.00892 -0.00852 2.63182 R19 2.07742 0.00127 0.00000 -0.00033 -0.00031 2.07711 R20 2.83021 -0.00370 0.00000 -0.01856 -0.01850 2.81171 R21 2.08040 -0.00034 0.00000 -0.00231 -0.00231 2.07809 R22 2.86911 0.00042 0.00000 0.00303 0.00309 2.87220 R23 2.11620 -0.00065 0.00000 -0.00432 -0.00432 2.11189 R24 2.12887 -0.00021 0.00000 -0.00023 -0.00023 2.12864 R25 2.11824 -0.00033 0.00000 0.00018 0.00018 2.11842 R26 2.12805 0.00065 0.00000 -0.00549 -0.00562 2.12242 R27 3.79085 0.00234 0.00000 0.16132 0.16156 3.95241 A1 1.88363 -0.00016 0.00000 -0.00135 -0.00148 1.88214 A2 2.02786 0.00025 0.00000 0.00173 0.00166 2.02952 A3 1.90155 -0.00007 0.00000 0.00140 0.00131 1.90286 A4 2.35344 -0.00018 0.00000 -0.00256 -0.00264 2.35080 A5 1.86696 0.00026 0.00000 -0.00033 -0.00051 1.86645 A6 1.75478 0.00072 0.00000 0.02316 0.02313 1.77791 A7 2.11708 -0.00065 0.00000 -0.02564 -0.02591 2.09117 A8 1.82810 -0.00025 0.00000 -0.00394 -0.00395 1.82415 A9 2.21252 0.00011 0.00000 0.00565 0.00490 2.21741 A10 1.53819 0.00015 0.00000 0.02472 0.02516 1.56334 A11 1.86403 0.00046 0.00000 0.00177 0.00195 1.86598 A12 1.92091 0.00013 0.00000 -0.00071 -0.00103 1.91988 A13 2.21014 -0.00010 0.00000 -0.00508 -0.00542 2.20471 A14 1.64366 0.00001 0.00000 0.00084 0.00085 1.64451 A15 2.13122 -0.00052 0.00000 -0.01092 -0.01139 2.11983 A16 1.53018 0.00014 0.00000 0.02941 0.02977 1.55995 A17 2.02393 0.00039 0.00000 0.00120 0.00130 2.02523 A18 1.90421 -0.00046 0.00000 0.00082 0.00074 1.90495 A19 1.50735 0.00115 0.00000 0.00300 0.00347 1.51082 A20 2.35481 0.00006 0.00000 -0.00174 -0.00185 2.35297 A21 1.53250 0.00006 0.00000 0.00825 0.00812 1.54062 A22 1.67968 -0.00071 0.00000 -0.02200 -0.02228 1.65740 A23 1.66001 0.00007 0.00000 0.00277 0.00274 1.66276 A24 1.61642 -0.00051 0.00000 0.00877 0.00856 1.62498 A25 1.78112 -0.00013 0.00000 -0.03324 -0.03295 1.74817 A26 2.12781 -0.00022 0.00000 -0.00674 -0.00666 2.12115 A27 2.06954 0.00025 0.00000 0.01346 0.01333 2.08287 A28 2.01896 0.00018 0.00000 0.00102 0.00089 2.01986 A29 2.06454 -0.00026 0.00000 0.00030 0.00034 2.06488 A30 2.09995 0.00006 0.00000 0.00171 0.00168 2.10163 A31 2.09984 0.00020 0.00000 -0.00238 -0.00242 2.09743 A32 2.04456 0.00016 0.00000 0.00060 0.00036 2.04493 A33 2.11127 -0.00016 0.00000 -0.00726 -0.00815 2.10312 A34 2.08893 0.00022 0.00000 0.01588 0.01643 2.10536 A35 1.58400 0.00032 0.00000 0.02355 0.02362 1.60762 A36 1.80526 -0.00045 0.00000 -0.00711 -0.00718 1.79808 A37 1.70338 -0.00035 0.00000 -0.02761 -0.02767 1.67571 A38 2.03654 -0.00017 0.00000 -0.00782 -0.00787 2.02867 A39 2.11072 0.00042 0.00000 0.00837 0.00867 2.11939 A40 2.05430 -0.00003 0.00000 0.00460 0.00433 2.05863 A41 1.93082 0.00105 0.00000 0.00714 0.00713 1.93795 A42 1.95731 -0.00078 0.00000 -0.00395 -0.00408 1.95323 A43 1.86657 -0.00041 0.00000 -0.00913 -0.00906 1.85751 A44 1.92856 0.00004 0.00000 0.00771 0.00777 1.93633 A45 1.90752 -0.00020 0.00000 -0.00394 -0.00397 1.90354 A46 1.87049 0.00025 0.00000 0.00128 0.00126 1.87175 A47 1.94726 0.00002 0.00000 0.00199 0.00188 1.94913 A48 1.92455 -0.00070 0.00000 -0.01044 -0.01032 1.91423 A49 1.91180 0.00061 0.00000 0.00407 0.00334 1.91514 A50 1.93987 0.00016 0.00000 -0.01028 -0.01042 1.92945 A51 1.87242 -0.00009 0.00000 0.01644 0.01697 1.88939 A52 1.86524 0.00003 0.00000 -0.00091 -0.00085 1.86439 A53 1.41183 -0.00030 0.00000 -0.04323 -0.04339 1.36843 A54 1.91292 0.00057 0.00000 -0.00231 -0.00327 1.90965 A55 1.65293 -0.00030 0.00000 -0.02882 -0.02903 1.62389 D1 -3.02691 -0.00066 0.00000 -0.04390 -0.04407 -3.07098 D2 0.09106 -0.00038 0.00000 -0.02393 -0.02390 0.06716 D3 3.04369 0.00031 0.00000 0.03237 0.03244 3.07613 D4 -0.07821 0.00056 0.00000 0.02064 0.02067 -0.05754 D5 -1.74237 0.00090 0.00000 0.04294 0.04310 -1.69927 D6 -0.06949 0.00004 0.00000 0.01805 0.01802 -0.05147 D7 1.83486 0.00013 0.00000 0.02263 0.02261 1.85747 D8 -2.80313 0.00060 0.00000 0.06062 0.06008 -2.74305 D9 3.04220 0.00040 0.00000 0.04344 0.04356 3.08576 D10 -1.33664 0.00049 0.00000 0.04802 0.04815 -1.28848 D11 0.30856 0.00096 0.00000 0.08601 0.08562 0.39418 D12 0.02069 0.00028 0.00000 -0.00527 -0.00520 0.01549 D13 1.78388 0.00054 0.00000 -0.00383 -0.00379 1.78009 D14 -2.70912 0.00078 0.00000 0.03277 0.03287 -2.67625 D15 -1.83191 -0.00052 0.00000 -0.02922 -0.02905 -1.86096 D16 -0.06871 -0.00026 0.00000 -0.02778 -0.02764 -0.09635 D17 1.72148 -0.00002 0.00000 0.00882 0.00901 1.73049 D18 2.72533 -0.00056 0.00000 -0.06053 -0.06078 2.66455 D19 -1.79466 -0.00030 0.00000 -0.05908 -0.05938 -1.85403 D20 -0.00447 -0.00005 0.00000 -0.02248 -0.02272 -0.02719 D21 -0.85193 -0.00025 0.00000 0.01339 0.01364 -0.83829 D22 -2.98771 0.00004 0.00000 0.01871 0.01886 -2.96885 D23 1.25423 0.00001 0.00000 0.02066 0.02096 1.27519 D24 1.08278 0.00021 0.00000 0.02001 0.02008 1.10286 D25 -1.05300 0.00050 0.00000 0.02534 0.02530 -1.02770 D26 -3.09425 0.00047 0.00000 0.02729 0.02741 -3.06684 D27 -2.97267 0.00034 0.00000 0.03288 0.03245 -2.94022 D28 1.17473 0.00062 0.00000 0.03821 0.03767 1.21241 D29 -0.86651 0.00059 0.00000 0.04016 0.03978 -0.82674 D30 -2.66878 0.00034 0.00000 -0.01065 -0.01051 -2.67929 D31 0.96629 0.00104 0.00000 0.04465 0.04445 1.01074 D32 0.03452 -0.00051 0.00000 -0.00920 -0.00927 0.02525 D33 -3.08206 -0.00020 0.00000 -0.02414 -0.02424 -3.10630 D34 1.57568 0.00042 0.00000 -0.01348 -0.01318 1.56250 D35 -1.92747 -0.00075 0.00000 -0.00910 -0.00888 -1.93635 D36 1.23913 -0.00044 0.00000 -0.02405 -0.02385 1.21528 D37 2.78718 -0.00088 0.00000 -0.04363 -0.04357 2.74361 D38 -0.32940 -0.00057 0.00000 -0.05858 -0.05854 -0.38795 D39 -1.95485 0.00005 0.00000 -0.04791 -0.04748 -2.00233 D40 -0.99340 0.00030 0.00000 0.03135 0.03145 -0.96194 D41 1.06094 0.00015 0.00000 0.02876 0.02877 1.08971 D42 -3.11155 -0.00014 0.00000 0.02167 0.02185 -3.08970 D43 0.91921 0.00083 0.00000 0.03347 0.03371 0.95291 D44 2.97355 0.00068 0.00000 0.03088 0.03102 3.00457 D45 -1.19894 0.00039 0.00000 0.02379 0.02410 -1.17484 D46 3.04912 0.00032 0.00000 0.02430 0.02439 3.07350 D47 -1.17973 0.00017 0.00000 0.02171 0.02170 -1.15803 D48 0.93096 -0.00013 0.00000 0.01462 0.01478 0.94574 D49 1.73210 0.00043 0.00000 0.02598 0.02567 1.75777 D50 -2.52310 0.00074 0.00000 0.02622 0.02603 -2.49707 D51 -0.16753 0.00076 0.00000 0.02422 0.02392 -0.14360 D52 -1.14360 0.00036 0.00000 -0.00055 -0.00028 -1.14388 D53 1.79128 0.00038 0.00000 -0.00286 -0.00270 1.78857 D54 0.53707 -0.00023 0.00000 0.01057 0.01053 0.54760 D55 -2.81123 -0.00022 0.00000 0.00825 0.00811 -2.80313 D56 -3.00592 0.00041 0.00000 0.03314 0.03328 -2.97263 D57 -0.07104 0.00042 0.00000 0.03083 0.03086 -0.04018 D58 1.55984 -0.00071 0.00000 -0.01919 -0.01932 1.54051 D59 -2.55877 -0.00099 0.00000 -0.03861 -0.03876 -2.59752 D60 -0.51075 -0.00100 0.00000 -0.04345 -0.04388 -0.55463 D61 -0.14487 -0.00044 0.00000 -0.02716 -0.02707 -0.17194 D62 2.01971 -0.00072 0.00000 -0.04658 -0.04650 1.97322 D63 -2.21545 -0.00074 0.00000 -0.05142 -0.05162 -2.26707 D64 -2.89590 -0.00108 0.00000 -0.05187 -0.05181 -2.94771 D65 -0.73132 -0.00136 0.00000 -0.07129 -0.07125 -0.80256 D66 1.31670 -0.00137 0.00000 -0.07613 -0.07637 1.24033 D67 -0.15099 -0.00021 0.00000 0.01097 0.01100 -0.13999 D68 2.69540 0.00066 0.00000 0.04826 0.04807 2.74347 D69 -3.08588 -0.00020 0.00000 0.01278 0.01291 -3.07297 D70 -0.23949 0.00067 0.00000 0.05007 0.04998 -0.18951 D71 1.24355 0.00030 0.00000 -0.01282 -0.01284 1.23071 D72 -0.59719 0.00066 0.00000 -0.01596 -0.01580 -0.61299 D73 2.97711 0.00013 0.00000 -0.02987 -0.02976 2.94736 D74 -1.60679 -0.00049 0.00000 -0.04556 -0.04561 -1.65240 D75 2.83565 -0.00013 0.00000 -0.04870 -0.04857 2.78708 D76 0.12678 -0.00066 0.00000 -0.06260 -0.06253 0.06425 D77 -1.67293 -0.00053 0.00000 -0.04053 -0.04010 -1.71303 D78 1.16606 0.00035 0.00000 -0.00498 -0.00461 1.16146 D79 -0.75840 -0.00079 0.00000 -0.02073 -0.02083 -0.77923 D80 1.40338 -0.00052 0.00000 -0.00826 -0.00836 1.39502 D81 -2.83414 -0.00090 0.00000 -0.01449 -0.01455 -2.84869 D82 0.94807 -0.00071 0.00000 0.00036 0.00024 0.94831 D83 3.10984 -0.00044 0.00000 0.01283 0.01271 3.12255 D84 -1.12767 -0.00081 0.00000 0.00660 0.00652 -1.12115 D85 -2.61188 -0.00008 0.00000 0.01489 0.01495 -2.59693 D86 -0.45010 0.00019 0.00000 0.02737 0.02742 -0.42268 D87 1.59557 -0.00018 0.00000 0.02114 0.02122 1.61679 D88 -0.54205 0.00017 0.00000 0.01638 0.01647 -0.52557 D89 -2.69797 0.00094 0.00000 0.03599 0.03594 -2.66203 D90 1.55190 0.00088 0.00000 0.03299 0.03273 1.58462 D91 -2.72025 0.00039 0.00000 0.01080 0.01090 -2.70935 D92 1.40701 0.00117 0.00000 0.03041 0.03037 1.43738 D93 -0.62631 0.00110 0.00000 0.02740 0.02716 -0.59915 D94 1.50872 0.00018 0.00000 0.00706 0.00719 1.51591 D95 -0.64721 0.00095 0.00000 0.02667 0.02665 -0.62055 D96 -2.68052 0.00088 0.00000 0.02367 0.02344 -2.65708 D97 0.07726 0.00189 0.00000 0.05745 0.05738 0.13463 D98 -2.03915 0.00156 0.00000 0.04275 0.04262 -1.99653 D99 2.16213 0.00140 0.00000 0.04667 0.04639 2.20852 D100 0.91929 -0.00107 0.00000 -0.05277 -0.05229 0.86700 Item Value Threshold Converged? Maximum Force 0.005802 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.169982 0.001800 NO RMS Displacement 0.027296 0.001200 NO Predicted change in Energy=-2.747543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.135267 -7.153486 0.677159 2 8 0 -3.155730 -6.847083 -0.221974 3 8 0 0.958609 -6.939308 1.427169 4 6 0 -0.053371 -6.349837 1.083729 5 6 0 -0.446279 -4.917083 0.978303 6 6 0 -1.748547 -4.886904 0.439641 7 6 0 -2.164624 -6.299672 0.234362 8 6 0 -0.704032 -4.377378 3.039244 9 6 0 -1.485845 -5.484989 3.364841 10 6 0 -2.749564 -5.603635 2.771856 11 6 0 -3.207754 -4.518401 2.028932 12 6 0 -2.825298 -3.170355 2.529261 13 6 0 -1.319255 -3.059327 2.701348 14 1 0 0.348750 -4.344732 3.364918 15 1 0 -1.047636 -6.336042 3.908481 16 1 0 -3.236138 -6.585595 2.687289 17 1 0 -4.098089 -4.596928 1.388286 18 1 0 -3.213228 -2.355391 1.870254 19 1 0 -1.068255 -2.310542 3.496964 20 1 0 -0.883070 -2.672246 1.741478 21 1 0 -3.320219 -3.051283 3.534107 22 1 0 0.324499 -4.147735 0.881716 23 1 0 -2.190296 -4.073417 -0.138268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.232620 0.000000 3 O 2.234435 4.433504 0.000000 4 C 1.407711 3.402461 1.220463 0.000000 5 C 2.359426 3.536479 2.502915 1.489387 0.000000 6 C 2.360068 2.502038 3.537833 2.329945 1.409599 7 C 1.408774 1.220734 3.403895 2.276253 2.327597 8 C 3.670448 4.769256 3.453498 2.852717 2.145973 9 C 3.182832 4.184381 3.441652 2.829031 2.664354 10 C 3.065249 3.267132 4.164463 3.267422 2.998885 11 C 3.614715 3.239142 4.856078 3.767983 2.981361 12 C 4.706572 4.603999 5.453216 4.458951 3.334106 13 C 4.570922 5.124992 4.676157 3.878996 2.679968 14 H 4.161185 5.604367 3.295243 3.063654 2.579843 15 H 3.334267 4.665391 3.247439 2.994658 3.310743 16 H 2.962563 2.922097 4.394191 3.571693 3.672585 17 H 3.977437 2.923042 5.573011 4.418731 3.688672 18 H 5.363126 4.955403 6.213923 5.153534 3.874771 19 H 5.604454 6.226416 5.460560 4.813481 3.677577 20 H 4.612797 5.142897 4.658153 3.826971 2.410916 21 H 5.455661 5.342593 6.153397 5.249486 4.274679 22 H 3.347731 4.540551 2.914189 2.243401 1.093309 23 H 3.356313 2.938077 4.536466 3.352881 2.236089 6 7 8 9 10 6 C 0.000000 7 C 1.487001 0.000000 8 C 2.847555 3.700798 0.000000 9 C 2.997251 3.305199 1.394292 0.000000 10 C 2.637227 2.695459 2.399876 1.400961 0.000000 11 C 2.188818 2.735238 2.703562 2.384097 1.392698 12 C 2.910747 3.936455 2.493343 2.801760 2.446516 13 C 2.939328 4.159387 1.493296 2.520280 2.919633 14 H 3.640035 4.465335 1.102487 2.160076 3.396485 15 H 3.824150 3.840330 2.170253 1.100846 2.173682 16 H 3.185969 2.691978 3.378114 2.175760 1.099159 17 H 2.550365 2.822971 3.780673 3.394000 2.178588 18 H 3.255841 4.396938 3.427978 3.874536 3.402787 19 H 4.055573 5.268753 2.148018 3.204521 3.767897 20 H 2.710819 4.131827 2.150286 3.303055 3.624710 21 H 3.926242 4.772395 2.974534 3.052295 2.724183 22 H 2.244843 3.353451 2.401153 3.351344 3.891290 23 H 1.091275 2.257371 3.521073 3.841947 3.335142 11 12 13 14 15 11 C 0.000000 12 C 1.487895 0.000000 13 C 2.479409 1.519904 0.000000 14 H 3.803123 3.485981 2.207902 0.000000 15 H 3.391553 3.883800 3.502543 2.492121 0.000000 16 H 2.169685 3.443491 4.013627 4.281597 2.518556 17 H 1.099677 2.226416 3.436607 4.872889 4.322171 18 H 2.168830 1.117562 2.184806 4.345018 4.968877 19 H 3.406937 2.182414 1.121020 2.482593 4.046532 20 H 2.982461 2.154290 1.123138 2.636313 4.259857 21 H 2.104908 1.126428 2.167351 3.893965 4.011786 22 H 3.732333 3.686583 2.682837 2.491122 3.979038 23 H 2.435156 2.886946 3.138552 4.335052 4.775072 16 17 18 19 20 16 H 0.000000 17 H 2.526888 0.000000 18 H 4.308445 2.457592 0.000000 19 H 4.861211 4.342117 2.692416 0.000000 20 H 4.663238 3.763707 2.355125 1.801904 0.000000 21 H 3.635318 2.756564 1.806687 2.370953 3.049079 22 H 4.677755 4.474111 4.087201 3.486340 2.091526 23 H 3.922830 2.498821 2.834107 4.193044 2.684317 21 22 23 21 H 0.000000 22 H 4.639111 0.000000 23 H 3.975905 2.714789 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.082252 0.156170 0.269817 2 8 0 -1.699080 2.335433 -0.027815 3 8 0 -2.150428 -2.072436 0.123631 4 6 0 -1.554961 -1.059311 -0.205808 5 6 0 -0.349236 -0.775018 -1.032656 6 6 0 -0.214307 0.626779 -1.093719 7 6 0 -1.322720 1.203586 -0.287563 8 6 0 1.236351 -1.411962 0.265579 9 6 0 0.759059 -0.739698 1.389991 10 6 0 0.735300 0.660863 1.366373 11 6 0 1.350287 1.289119 0.286237 12 6 0 2.571493 0.629672 -0.250062 13 6 0 2.296076 -0.822157 -0.605653 14 1 0 1.115352 -2.505722 0.198294 15 1 0 0.232627 -1.288679 2.185823 16 1 0 0.054759 1.218451 2.025244 17 1 0 1.221059 2.365009 0.099027 18 1 0 2.993676 1.182086 -1.125017 19 1 0 3.233465 -1.431661 -0.525071 20 1 0 1.971388 -0.865739 -1.679952 21 1 0 3.340988 0.667618 0.571691 22 1 0 -0.018599 -1.501752 -1.779556 23 1 0 0.265322 1.195813 -1.891866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2820053 0.8753049 0.6601934 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0642882823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005644 -0.004891 -0.003607 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.445104824891E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 8 0.001149819 -0.000898145 -0.002385218 2 8 -0.001512498 -0.000487382 -0.000452711 3 8 0.000110551 -0.000128698 0.000134968 4 6 0.000369301 -0.000428604 0.002562933 5 6 -0.002120658 -0.001582223 -0.005457056 6 6 0.005247994 0.000890295 -0.002519196 7 6 -0.000305851 -0.000435966 -0.002274310 8 6 0.000426842 -0.000563333 0.008175990 9 6 0.002894757 0.000393162 0.000543300 10 6 0.001742257 -0.000788159 -0.004268680 11 6 -0.005551825 -0.003447862 0.004244483 12 6 0.001876019 0.002345019 -0.001134208 13 6 -0.001665119 0.000245246 -0.002049042 14 1 0.000596617 -0.000333949 -0.001338336 15 1 -0.000071179 0.000099731 0.000053587 16 1 -0.002200570 -0.000875861 0.004067691 17 1 -0.000816607 -0.000396742 0.000035257 18 1 0.000995559 0.000311649 -0.001831222 19 1 -0.001335905 -0.000484070 0.001749070 20 1 0.001908021 0.003821328 0.001245065 21 1 -0.000686102 0.002186226 0.000088699 22 1 -0.000301416 0.000022387 -0.000431901 23 1 -0.000750004 0.000535952 0.001240838 ------------------------------------------------------------------- Cartesian Forces: Max 0.008175990 RMS 0.002196880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320204 RMS 0.000838671 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 --- -0.03011 0.00601 0.01132 0.01449 0.01737 Eigenvalues --- 0.02067 0.02150 0.02277 0.02692 0.02891 Eigenvalues --- 0.03198 0.03277 0.03517 0.03899 0.04112 Eigenvalues --- 0.04700 0.05131 0.05443 0.05878 0.06230 Eigenvalues --- 0.06445 0.06771 0.07426 0.07520 0.07935 Eigenvalues --- 0.08232 0.08528 0.09617 0.09994 0.10290 Eigenvalues --- 0.11757 0.12999 0.13813 0.14326 0.15470 Eigenvalues --- 0.15876 0.18098 0.18414 0.20117 0.24217 Eigenvalues --- 0.25010 0.26519 0.28049 0.29085 0.30458 Eigenvalues --- 0.30807 0.31307 0.31431 0.31439 0.31859 Eigenvalues --- 0.32534 0.32687 0.32687 0.32830 0.33058 Eigenvalues --- 0.34046 0.34693 0.36632 0.41876 0.42682 Eigenvalues --- 0.48263 0.96250 0.966971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D61 D38 D86 1 0.39467 0.38278 0.17516 0.17001 0.16705 D87 D62 D91 D63 D94 1 0.16397 0.15756 -0.15632 0.15433 -0.15273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00412 0.02341 0.00229 -0.03011 2 R2 0.00380 0.02846 0.00492 0.00601 3 R3 0.00075 0.00972 -0.00113 0.01132 4 R4 0.00076 0.00667 -0.00091 0.01449 5 R5 0.00121 0.02149 0.00033 0.01737 6 R6 0.05777 -0.08406 0.00046 0.02067 7 R7 -0.01241 0.38278 -0.00042 0.02150 8 R8 0.01656 -0.00310 -0.00029 0.02277 9 R9 0.01012 0.01156 -0.00038 0.02692 10 R10 -0.02183 0.39467 -0.00003 0.02891 11 R11 0.00768 -0.00591 -0.00015 0.03198 12 R12 0.56639 0.07802 0.00016 0.03277 13 R13 0.03401 -0.07906 0.00082 0.03517 14 R14 0.00828 -0.00835 -0.00049 0.03899 15 R15 0.00443 0.00027 0.00088 0.04112 16 R16 -0.03565 0.09642 -0.00053 0.04700 17 R17 -0.00155 0.00721 0.00122 0.05131 18 R18 0.02460 -0.07479 -0.00070 0.05443 19 R19 -0.01422 0.00781 -0.00034 0.05878 20 R20 0.00983 -0.00078 0.00048 0.06230 21 R21 0.00447 -0.00324 -0.00088 0.06445 22 R22 0.00134 0.01730 0.00155 0.06771 23 R23 -0.00096 -0.00122 -0.00061 0.07426 24 R24 -0.00170 0.00179 0.00005 0.07520 25 R25 -0.00100 0.00089 0.00075 0.07935 26 R26 -0.01730 -0.00862 -0.00089 0.08232 27 R27 0.33868 0.14781 0.00090 0.08528 28 A1 0.00986 -0.00575 0.00053 0.09617 29 A2 -0.00093 0.00569 0.00024 0.09994 30 A3 0.00309 -0.01596 0.00156 0.10290 31 A4 -0.00219 0.01023 0.00090 0.11757 32 A5 -0.00471 0.01717 0.00344 0.12999 33 A6 0.06440 -0.01585 -0.00032 0.13813 34 A7 -0.02656 0.00302 0.00105 0.14326 35 A8 -0.00826 -0.02588 -0.00149 0.15470 36 A9 -0.03432 0.02932 -0.00234 0.15876 37 A10 0.07500 -0.05593 0.00103 0.18098 38 A11 -0.00974 0.02298 0.00068 0.18414 39 A12 -0.02268 0.01406 -0.00045 0.20117 40 A13 -0.03679 0.01331 0.00122 0.24217 41 A14 0.08172 -0.02703 -0.00004 0.25010 42 A15 -0.02059 0.00649 0.00080 0.26519 43 A16 0.08609 -0.07597 -0.00122 0.28049 44 A17 -0.00186 0.00596 0.00011 0.29085 45 A18 0.00204 -0.01722 0.00326 0.30458 46 A19 0.05759 -0.02509 0.00103 0.30807 47 A20 -0.00017 0.01081 0.00044 0.31307 48 A21 0.06095 0.05537 0.00031 0.31431 49 A22 -0.11045 0.00538 0.00107 0.31439 50 A23 0.07313 -0.05642 0.00206 0.31859 51 A24 0.07130 -0.03300 0.00079 0.32534 52 A25 -0.02242 -0.03792 -0.00045 0.32687 53 A26 -0.03411 0.00055 0.00025 0.32687 54 A27 -0.01145 0.02864 -0.00124 0.32830 55 A28 -0.00011 0.01722 -0.00129 0.33058 56 A29 -0.01591 0.02284 -0.00062 0.34046 57 A30 -0.00347 0.00723 -0.00283 0.34693 58 A31 0.01884 -0.02655 -0.00281 0.36632 59 A32 -0.01065 0.01213 0.00091 0.41876 60 A33 0.01975 -0.03850 0.00190 0.42682 61 A34 -0.01118 0.03435 0.00326 0.48263 62 A35 0.08928 -0.06958 -0.00022 0.96250 63 A36 0.05548 0.00179 0.00179 0.96697 64 A37 -0.01413 -0.05662 0.000001000.00000 65 A38 -0.04268 -0.00530 0.000001000.00000 66 A39 -0.00833 0.02907 0.000001000.00000 67 A40 -0.00236 0.02830 0.000001000.00000 68 A41 -0.01866 0.00035 0.000001000.00000 69 A42 0.00028 0.01977 0.000001000.00000 70 A43 0.00968 -0.01901 0.000001000.00000 71 A44 0.00473 0.01227 0.000001000.00000 72 A45 0.00387 -0.01395 0.000001000.00000 73 A46 0.00118 -0.00185 0.000001000.00000 74 A47 0.00080 0.00512 0.000001000.00000 75 A48 -0.00321 -0.01138 0.000001000.00000 76 A49 -0.00439 0.02169 0.000001000.00000 77 A50 0.00201 -0.01027 0.000001000.00000 78 A51 -0.00013 0.00245 0.000001000.00000 79 A52 0.00510 -0.00763 0.000001000.00000 80 A53 -0.04200 0.03316 0.000001000.00000 81 A54 -0.01245 0.03652 0.000001000.00000 82 A55 -0.02756 -0.02855 0.000001000.00000 83 D1 0.00015 -0.00907 0.000001000.00000 84 D2 -0.00783 -0.01920 0.000001000.00000 85 D3 0.00090 -0.04400 0.000001000.00000 86 D4 0.00027 0.00260 0.000001000.00000 87 D5 0.09753 0.00491 0.000001000.00000 88 D6 0.01334 0.02821 0.000001000.00000 89 D7 0.02827 -0.00078 0.000001000.00000 90 D8 0.14849 -0.07575 0.000001000.00000 91 D9 0.00327 0.01540 0.000001000.00000 92 D10 0.01821 -0.01359 0.000001000.00000 93 D11 0.13843 -0.08856 0.000001000.00000 94 D12 -0.01244 -0.02573 0.000001000.00000 95 D13 0.06709 -0.04103 0.000001000.00000 96 D14 0.14431 -0.12516 0.000001000.00000 97 D15 -0.07875 -0.00410 0.000001000.00000 98 D16 0.00078 -0.01940 0.000001000.00000 99 D17 0.07800 -0.10352 0.000001000.00000 100 D18 -0.15684 0.07881 0.000001000.00000 101 D19 -0.07731 0.06351 0.000001000.00000 102 D20 -0.00010 -0.02062 0.000001000.00000 103 D21 -0.02386 0.01911 0.000001000.00000 104 D22 -0.00845 0.03013 0.000001000.00000 105 D23 -0.02122 0.02573 0.000001000.00000 106 D24 -0.00852 0.02357 0.000001000.00000 107 D25 0.00689 0.03460 0.000001000.00000 108 D26 -0.00588 0.03019 0.000001000.00000 109 D27 -0.02190 0.03121 0.000001000.00000 110 D28 -0.00649 0.04223 0.000001000.00000 111 D29 -0.01926 0.03783 0.000001000.00000 112 D30 -0.03286 0.04772 0.000001000.00000 113 D31 0.12312 -0.07343 0.000001000.00000 114 D32 0.00771 0.01554 0.000001000.00000 115 D33 0.00693 0.07464 0.000001000.00000 116 D34 0.03093 -0.01053 0.000001000.00000 117 D35 0.00451 0.00556 0.000001000.00000 118 D36 0.00372 0.06466 0.000001000.00000 119 D37 -0.14502 0.11091 0.000001000.00000 120 D38 -0.14580 0.17001 0.000001000.00000 121 D39 -0.12180 0.08484 0.000001000.00000 122 D40 0.01783 0.01115 0.000001000.00000 123 D41 0.00749 -0.01355 0.000001000.00000 124 D42 0.01467 -0.00186 0.000001000.00000 125 D43 0.03629 0.02784 0.000001000.00000 126 D44 0.02594 0.00314 0.000001000.00000 127 D45 0.03313 0.01483 0.000001000.00000 128 D46 0.02517 0.02740 0.000001000.00000 129 D47 0.01483 0.00270 0.000001000.00000 130 D48 0.02201 0.01439 0.000001000.00000 131 D49 -0.03084 0.06987 0.000001000.00000 132 D50 -0.04133 0.07291 0.000001000.00000 133 D51 -0.04070 0.08913 0.000001000.00000 134 D52 0.01541 -0.03946 0.000001000.00000 135 D53 0.01480 -0.02378 0.000001000.00000 136 D54 0.14022 -0.11397 0.000001000.00000 137 D55 0.13960 -0.09830 0.000001000.00000 138 D56 0.00020 0.03220 0.000001000.00000 139 D57 -0.00041 0.04787 0.000001000.00000 140 D58 -0.04412 0.08786 0.000001000.00000 141 D59 -0.04327 0.07025 0.000001000.00000 142 D60 -0.04154 0.06702 0.000001000.00000 143 D61 -0.17043 0.17516 0.000001000.00000 144 D62 -0.16959 0.15756 0.000001000.00000 145 D63 -0.16785 0.15433 0.000001000.00000 146 D64 -0.03317 0.03143 0.000001000.00000 147 D65 -0.03233 0.01383 0.000001000.00000 148 D66 -0.03059 0.01060 0.000001000.00000 149 D67 0.02579 -0.02019 0.000001000.00000 150 D68 0.01515 0.01914 0.000001000.00000 151 D69 0.02915 -0.03999 0.000001000.00000 152 D70 0.01851 -0.00066 0.000001000.00000 153 D71 -0.03659 0.03543 0.000001000.00000 154 D72 -0.13831 0.07066 0.000001000.00000 155 D73 0.00132 -0.07098 0.000001000.00000 156 D74 -0.03076 0.00742 0.000001000.00000 157 D75 -0.13248 0.04265 0.000001000.00000 158 D76 0.00715 -0.09899 0.000001000.00000 159 D77 -0.02570 0.01578 0.000001000.00000 160 D78 -0.03641 0.05268 0.000001000.00000 161 D79 -0.02824 0.08016 0.000001000.00000 162 D80 -0.03589 0.11120 0.000001000.00000 163 D81 -0.02851 0.10812 0.000001000.00000 164 D82 0.09151 -0.00108 0.000001000.00000 165 D83 0.08386 0.02996 0.000001000.00000 166 D84 0.09124 0.02688 0.000001000.00000 167 D85 -0.04411 0.13601 0.000001000.00000 168 D86 -0.05176 0.16705 0.000001000.00000 169 D87 -0.04438 0.16397 0.000001000.00000 170 D88 0.05681 -0.12127 0.000001000.00000 171 D89 0.05894 -0.10297 0.000001000.00000 172 D90 0.05176 -0.08949 0.000001000.00000 173 D91 0.06672 -0.15632 0.000001000.00000 174 D92 0.06885 -0.13802 0.000001000.00000 175 D93 0.06167 -0.12454 0.000001000.00000 176 D94 0.06008 -0.15273 0.000001000.00000 177 D95 0.06221 -0.13444 0.000001000.00000 178 D96 0.05503 -0.12096 0.000001000.00000 179 D97 0.06101 -0.05579 0.000001000.00000 180 D98 0.06281 -0.07695 0.000001000.00000 181 D99 0.05774 -0.06199 0.000001000.00000 182 D100 -0.13460 0.15018 0.000001000.00000 RFO step: Lambda0=1.736423309D-04 Lambda=-3.27911148D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.02970532 RMS(Int)= 0.00220470 Iteration 2 RMS(Cart)= 0.00235995 RMS(Int)= 0.00027361 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00027360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66019 0.00089 0.00000 0.00068 0.00097 2.66116 R2 2.66220 0.00090 0.00000 0.00067 0.00081 2.66300 R3 2.30685 0.00162 0.00000 -0.00070 -0.00070 2.30615 R4 2.30634 0.00019 0.00000 0.00002 0.00002 2.30636 R5 2.81453 0.00125 0.00000 0.00853 0.00858 2.82311 R6 2.66376 -0.00080 0.00000 0.00109 0.00067 2.66442 R7 4.05530 0.00401 0.00000 0.03135 0.03159 4.08689 R8 2.06605 0.00083 0.00000 0.00439 0.00410 2.07015 R9 2.81002 0.00188 0.00000 0.00480 0.00443 2.81446 R10 4.13627 0.00249 0.00000 0.00042 0.00007 4.13633 R11 2.06221 0.00005 0.00000 0.00250 0.00250 2.06471 R12 5.08710 0.00320 0.00000 0.23319 0.23320 5.32030 R13 2.63483 -0.00064 0.00000 0.00222 0.00207 2.63690 R14 2.82192 0.00293 0.00000 0.01798 0.01769 2.83961 R15 2.08340 0.00016 0.00000 0.00047 0.00047 2.08387 R16 2.64743 0.00266 0.00000 0.00264 0.00253 2.64997 R17 2.08030 -0.00008 0.00000 -0.00055 -0.00055 2.07975 R18 2.63182 0.00094 0.00000 0.00808 0.00840 2.64022 R19 2.07711 0.00101 0.00000 -0.00222 -0.00209 2.07502 R20 2.81171 0.00432 0.00000 0.02455 0.02465 2.83636 R21 2.07809 0.00067 0.00000 0.00306 0.00306 2.08115 R22 2.87220 -0.00022 0.00000 0.00163 0.00189 2.87409 R23 2.11189 0.00096 0.00000 0.00385 0.00385 2.11574 R24 2.12864 0.00061 0.00000 0.00454 0.00454 2.13318 R25 2.11842 0.00062 0.00000 0.00518 0.00518 2.12360 R26 2.12242 0.00127 0.00000 0.00013 0.00016 2.12259 R27 3.95241 0.00108 0.00000 0.15455 0.15485 4.10726 A1 1.88214 -0.00003 0.00000 0.00140 0.00088 1.88303 A2 2.02952 -0.00006 0.00000 -0.00019 -0.00012 2.02939 A3 1.90286 0.00004 0.00000 0.00184 0.00125 1.90410 A4 2.35080 0.00002 0.00000 -0.00176 -0.00169 2.34911 A5 1.86645 0.00009 0.00000 -0.00172 -0.00197 1.86447 A6 1.77791 -0.00011 0.00000 0.01699 0.01712 1.79504 A7 2.09117 0.00001 0.00000 -0.01486 -0.01456 2.07661 A8 1.82415 0.00034 0.00000 -0.00233 -0.00246 1.82168 A9 2.21741 0.00006 0.00000 0.00499 0.00461 2.22203 A10 1.56334 -0.00051 0.00000 0.00896 0.00917 1.57251 A11 1.86598 0.00039 0.00000 0.00128 0.00144 1.86742 A12 1.91988 0.00018 0.00000 -0.00067 -0.00114 1.91875 A13 2.20471 0.00017 0.00000 -0.00078 -0.00088 2.20384 A14 1.64451 -0.00016 0.00000 -0.00101 -0.00105 1.64346 A15 2.11983 -0.00033 0.00000 -0.00534 -0.00543 2.11440 A16 1.55995 -0.00054 0.00000 0.01041 0.01080 1.57075 A17 2.02523 0.00036 0.00000 0.00097 0.00123 2.02645 A18 1.90495 -0.00044 0.00000 0.00092 0.00064 1.90560 A19 1.51082 0.00038 0.00000 0.00153 0.00212 1.51294 A20 2.35297 0.00007 0.00000 -0.00173 -0.00188 2.35108 A21 1.54062 0.00018 0.00000 0.00740 0.00732 1.54794 A22 1.65740 -0.00027 0.00000 -0.02485 -0.02533 1.63207 A23 1.66276 -0.00045 0.00000 -0.00675 -0.00687 1.65589 A24 1.62498 -0.00073 0.00000 0.01040 0.01004 1.63502 A25 1.74817 0.00030 0.00000 -0.02531 -0.02490 1.72327 A26 2.12115 0.00061 0.00000 0.00353 0.00361 2.12476 A27 2.08287 -0.00011 0.00000 0.00335 0.00299 2.08586 A28 2.01986 -0.00016 0.00000 0.00098 0.00101 2.02087 A29 2.06488 0.00019 0.00000 0.00173 0.00193 2.06681 A30 2.10163 -0.00001 0.00000 0.00200 0.00187 2.10350 A31 2.09743 -0.00014 0.00000 -0.00208 -0.00220 2.09523 A32 2.04493 -0.00004 0.00000 0.00009 -0.00040 2.04452 A33 2.10312 0.00026 0.00000 -0.00154 -0.00281 2.10031 A34 2.10536 -0.00005 0.00000 0.01217 0.01294 2.11830 A35 1.60762 -0.00025 0.00000 0.02314 0.02324 1.63086 A36 1.79808 -0.00104 0.00000 -0.02300 -0.02344 1.77464 A37 1.67571 0.00023 0.00000 -0.01854 -0.01849 1.65722 A38 2.02867 0.00043 0.00000 0.00757 0.00765 2.03633 A39 2.11939 0.00012 0.00000 -0.00180 -0.00166 2.11773 A40 2.05863 -0.00011 0.00000 0.00180 0.00146 2.06009 A41 1.93795 0.00010 0.00000 0.00468 0.00436 1.94231 A42 1.95323 0.00035 0.00000 0.00875 0.00873 1.96196 A43 1.85751 0.00036 0.00000 0.00314 0.00333 1.86084 A44 1.93633 -0.00011 0.00000 0.00018 0.00026 1.93660 A45 1.90354 -0.00065 0.00000 -0.01479 -0.01477 1.88878 A46 1.87175 -0.00006 0.00000 -0.00291 -0.00301 1.86874 A47 1.94913 0.00026 0.00000 0.00362 0.00322 1.95235 A48 1.91423 -0.00005 0.00000 -0.00155 -0.00123 1.91300 A49 1.91514 0.00009 0.00000 0.00265 0.00211 1.91725 A50 1.92945 -0.00044 0.00000 -0.01248 -0.01248 1.91697 A51 1.88939 0.00009 0.00000 0.01036 0.01101 1.90041 A52 1.86439 0.00004 0.00000 -0.00265 -0.00277 1.86163 A53 1.36843 -0.00018 0.00000 -0.05425 -0.05423 1.31420 A54 1.90965 0.00008 0.00000 -0.01954 -0.02008 1.88957 A55 1.62389 0.00102 0.00000 -0.01221 -0.01251 1.61138 D1 -3.07098 -0.00031 0.00000 -0.02494 -0.02498 -3.09596 D2 0.06716 -0.00072 0.00000 -0.05273 -0.05269 0.01447 D3 3.07613 0.00050 0.00000 0.05723 0.05737 3.13350 D4 -0.05754 0.00070 0.00000 0.04034 0.04035 -0.01719 D5 -1.69927 0.00085 0.00000 0.06616 0.06648 -1.63279 D6 -0.05147 0.00047 0.00000 0.04550 0.04539 -0.00609 D7 1.85747 0.00083 0.00000 0.04911 0.04885 1.90632 D8 -2.74305 0.00016 0.00000 0.06583 0.06567 -2.67738 D9 3.08576 -0.00005 0.00000 0.01045 0.01050 3.09626 D10 -1.28848 0.00031 0.00000 0.01406 0.01397 -1.27452 D11 0.39418 -0.00036 0.00000 0.03078 0.03079 0.42497 D12 0.01549 -0.00005 0.00000 -0.01992 -0.01980 -0.00431 D13 1.78009 0.00001 0.00000 -0.02076 -0.02081 1.75929 D14 -2.67625 -0.00048 0.00000 -0.00756 -0.00751 -2.68377 D15 -1.86096 -0.00009 0.00000 -0.03717 -0.03706 -1.89802 D16 -0.09635 -0.00003 0.00000 -0.03801 -0.03807 -0.13442 D17 1.73049 -0.00053 0.00000 -0.02482 -0.02477 1.70571 D18 2.66455 0.00028 0.00000 -0.04910 -0.04904 2.61551 D19 -1.85403 0.00034 0.00000 -0.04994 -0.05004 -1.90408 D20 -0.02719 -0.00016 0.00000 -0.03674 -0.03675 -0.06394 D21 -0.83829 0.00002 0.00000 0.02803 0.02831 -0.80999 D22 -2.96885 -0.00043 0.00000 0.02380 0.02409 -2.94476 D23 1.27519 -0.00015 0.00000 0.02426 0.02463 1.29983 D24 1.10286 0.00019 0.00000 0.03152 0.03154 1.13440 D25 -1.02770 -0.00027 0.00000 0.02729 0.02732 -1.00038 D26 -3.06684 0.00002 0.00000 0.02774 0.02786 -3.03898 D27 -2.94022 0.00015 0.00000 0.03922 0.03889 -2.90133 D28 1.21241 -0.00031 0.00000 0.03499 0.03468 1.24709 D29 -0.82674 -0.00002 0.00000 0.03544 0.03522 -0.79151 D30 -2.67929 0.00033 0.00000 -0.00829 -0.00826 -2.68755 D31 1.01074 -0.00006 0.00000 0.02005 0.02013 1.03087 D32 0.02525 -0.00040 0.00000 -0.01183 -0.01186 0.01340 D33 -3.10630 -0.00013 0.00000 -0.03325 -0.03339 -3.13969 D34 1.56250 -0.00012 0.00000 -0.01869 -0.01831 1.54419 D35 -1.93635 -0.00061 0.00000 -0.01101 -0.01056 -1.94691 D36 1.21528 -0.00035 0.00000 -0.03243 -0.03209 1.18319 D37 2.74361 0.00016 0.00000 -0.02214 -0.02208 2.72153 D38 -0.38795 0.00042 0.00000 -0.04355 -0.04361 -0.43156 D39 -2.00233 0.00043 0.00000 -0.02900 -0.02854 -2.03087 D40 -0.96194 0.00022 0.00000 0.04083 0.04092 -0.92102 D41 1.08971 0.00043 0.00000 0.05144 0.05122 1.14093 D42 -3.08970 0.00011 0.00000 0.04127 0.04143 -3.04827 D43 0.95291 0.00062 0.00000 0.04167 0.04181 0.99473 D44 3.00457 0.00083 0.00000 0.05228 0.05211 3.05668 D45 -1.17484 0.00051 0.00000 0.04211 0.04232 -1.13252 D46 3.07350 0.00024 0.00000 0.03710 0.03722 3.11072 D47 -1.15803 0.00044 0.00000 0.04772 0.04751 -1.11051 D48 0.94574 0.00013 0.00000 0.03755 0.03773 0.98347 D49 1.75777 -0.00001 0.00000 0.02213 0.02145 1.77922 D50 -2.49707 0.00032 0.00000 0.02240 0.02198 -2.47509 D51 -0.14360 0.00040 0.00000 0.02026 0.01974 -0.12386 D52 -1.14388 0.00034 0.00000 -0.00773 -0.00741 -1.15129 D53 1.78857 0.00056 0.00000 0.00087 0.00114 1.78972 D54 0.54760 -0.00071 0.00000 0.00094 0.00076 0.54836 D55 -2.80313 -0.00048 0.00000 0.00954 0.00932 -2.79381 D56 -2.97263 0.00029 0.00000 0.02522 0.02520 -2.94744 D57 -0.04018 0.00052 0.00000 0.03382 0.03375 -0.00643 D58 1.54051 -0.00046 0.00000 -0.03340 -0.03374 1.50677 D59 -2.59752 -0.00088 0.00000 -0.04793 -0.04830 -2.64582 D60 -0.55463 -0.00081 0.00000 -0.05050 -0.05114 -0.60577 D61 -0.17194 0.00044 0.00000 -0.03246 -0.03247 -0.20441 D62 1.97322 0.00003 0.00000 -0.04698 -0.04703 1.92618 D63 -2.26707 0.00010 0.00000 -0.04955 -0.04987 -2.31695 D64 -2.94771 -0.00052 0.00000 -0.05637 -0.05643 -3.00415 D65 -0.80256 -0.00094 0.00000 -0.07090 -0.07099 -0.87356 D66 1.24033 -0.00087 0.00000 -0.07347 -0.07384 1.16650 D67 -0.13999 0.00010 0.00000 0.02049 0.02048 -0.11950 D68 2.74347 0.00078 0.00000 0.06787 0.06769 2.81116 D69 -3.07297 -0.00015 0.00000 0.01141 0.01147 -3.06149 D70 -0.18951 0.00054 0.00000 0.05878 0.05868 -0.13083 D71 1.23071 0.00008 0.00000 -0.01872 -0.01882 1.21189 D72 -0.61299 0.00131 0.00000 -0.00618 -0.00600 -0.61899 D73 2.94736 0.00021 0.00000 -0.02639 -0.02637 2.92099 D74 -1.65240 -0.00066 0.00000 -0.06402 -0.06407 -1.71646 D75 2.78708 0.00057 0.00000 -0.05148 -0.05124 2.73584 D76 0.06425 -0.00053 0.00000 -0.07169 -0.07161 -0.00736 D77 -1.71303 -0.00043 0.00000 -0.04801 -0.04786 -1.76089 D78 1.16146 0.00029 0.00000 -0.00087 -0.00073 1.16072 D79 -0.77923 -0.00096 0.00000 -0.04546 -0.04545 -0.82468 D80 1.39502 -0.00077 0.00000 -0.03518 -0.03516 1.35986 D81 -2.84869 -0.00045 0.00000 -0.03212 -0.03205 -2.88075 D82 0.94831 -0.00167 0.00000 -0.02863 -0.02888 0.91943 D83 3.12255 -0.00148 0.00000 -0.01834 -0.01859 3.10397 D84 -1.12115 -0.00116 0.00000 -0.01528 -0.01549 -1.13664 D85 -2.59693 -0.00056 0.00000 -0.01011 -0.01005 -2.60698 D86 -0.42268 -0.00036 0.00000 0.00018 0.00024 -0.42244 D87 1.61679 -0.00004 0.00000 0.00323 0.00334 1.62014 D88 -0.52557 0.00081 0.00000 0.04589 0.04593 -0.47965 D89 -2.66203 0.00100 0.00000 0.05420 0.05407 -2.60796 D90 1.58462 0.00115 0.00000 0.05829 0.05800 1.64263 D91 -2.70935 0.00037 0.00000 0.03090 0.03106 -2.67829 D92 1.43738 0.00056 0.00000 0.03921 0.03920 1.47658 D93 -0.59915 0.00070 0.00000 0.04330 0.04313 -0.55602 D94 1.51591 0.00091 0.00000 0.04347 0.04355 1.55945 D95 -0.62055 0.00110 0.00000 0.05178 0.05169 -0.56886 D96 -2.65708 0.00124 0.00000 0.05587 0.05562 -2.60146 D97 0.13463 0.00119 0.00000 0.05556 0.05492 0.18956 D98 -1.99653 0.00076 0.00000 0.04295 0.04258 -1.95395 D99 2.20852 0.00121 0.00000 0.05362 0.05300 2.26153 D100 0.86700 -0.00064 0.00000 -0.04441 -0.04413 0.82288 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.179130 0.001800 NO RMS Displacement 0.030733 0.001200 NO Predicted change in Energy=-1.927690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.141024 -7.156780 0.601619 2 8 0 -3.175573 -6.810653 -0.252483 3 8 0 0.930095 -6.979377 1.422203 4 6 0 -0.070251 -6.373315 1.073561 5 6 0 -0.442752 -4.929576 0.980412 6 6 0 -1.743838 -4.877830 0.439615 7 6 0 -2.169645 -6.283811 0.194545 8 6 0 -0.699551 -4.364541 3.052129 9 6 0 -1.467415 -5.481018 3.385255 10 6 0 -2.735348 -5.617149 2.801934 11 6 0 -3.203280 -4.545895 2.036778 12 6 0 -2.831981 -3.169528 2.506422 13 6 0 -1.330636 -3.043353 2.714242 14 1 0 0.361984 -4.327322 3.348408 15 1 0 -1.020048 -6.323463 3.934224 16 1 0 -3.234652 -6.594911 2.782081 17 1 0 -4.084043 -4.649965 1.383875 18 1 0 -3.210245 -2.368404 1.821863 19 1 0 -1.119979 -2.304182 3.534052 20 1 0 -0.867821 -2.627663 1.779021 21 1 0 -3.340027 -3.020603 3.503403 22 1 0 0.351177 -4.182429 0.873088 23 1 0 -2.175788 -4.049599 -0.127153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.233537 0.000000 3 O 2.234807 4.437292 0.000000 4 C 1.408226 3.404803 1.220474 0.000000 5 C 2.364636 3.539321 2.506307 1.493926 0.000000 6 C 2.362889 2.502933 3.540042 2.332221 1.409951 7 C 1.409200 1.220365 3.405781 2.277747 2.331029 8 C 3.741189 4.799439 3.485653 2.888931 2.162689 9 C 3.265476 4.233069 3.441905 2.844677 2.671571 10 C 3.123094 3.308733 4.146661 3.265241 3.007772 11 C 3.623438 3.220344 4.835735 3.752748 2.980543 12 C 4.731362 4.581201 5.462939 4.465926 3.336898 13 C 4.628111 5.137879 4.719381 3.920338 2.711520 14 H 4.220156 5.625626 3.326622 3.089958 2.572492 15 H 3.437339 4.734148 3.247080 3.014629 3.316805 16 H 3.074636 3.042797 4.397977 3.602996 3.716726 17 H 3.944288 2.858593 5.528943 4.379127 3.674229 18 H 5.357165 4.902824 6.209929 5.143814 3.863504 19 H 5.669860 6.234709 5.524505 4.869680 3.724568 20 H 4.687624 5.191352 4.721995 3.894060 2.473311 21 H 5.510347 5.338371 6.183626 5.276006 4.289972 22 H 3.338730 4.540092 2.908538 2.240038 1.095477 23 H 3.355059 2.939166 4.542094 3.357775 2.237068 6 7 8 9 10 6 C 0.000000 7 C 1.489347 0.000000 8 C 2.859935 3.743068 0.000000 9 C 3.019443 3.364258 1.395388 0.000000 10 C 2.666502 2.750079 2.403351 1.402301 0.000000 11 C 2.188854 2.735430 2.707856 2.388738 1.397143 12 C 2.893793 3.934745 2.504617 2.824424 2.467289 13 C 2.951265 4.189675 1.502655 2.532029 2.933485 14 H 3.632990 4.492643 1.102735 2.163117 3.399376 15 H 3.850457 3.912587 2.172139 1.100554 2.173296 16 H 3.264665 2.815380 3.387361 2.174328 1.098051 17 H 2.533793 2.783680 3.784088 3.397485 2.182959 18 H 3.218412 4.365939 3.435360 3.894870 3.426428 19 H 4.072886 5.300146 2.157333 3.199240 3.757814 20 H 2.761279 4.191984 2.160061 3.328833 3.670291 21 H 3.922232 4.792375 2.996987 3.094232 2.756764 22 H 2.249571 3.351233 2.425988 3.362230 3.912225 23 H 1.092599 2.257262 3.519417 3.858466 3.368957 11 12 13 14 15 11 C 0.000000 12 C 1.500937 0.000000 13 C 2.494671 1.520903 0.000000 14 H 3.805161 3.500120 2.217139 0.000000 15 H 3.395077 3.907560 3.513395 2.497554 0.000000 16 H 2.180579 3.459968 4.030315 4.289345 2.511093 17 H 1.101298 2.240416 3.454320 4.871411 4.323533 18 H 2.188082 1.119600 2.187425 4.350692 4.990143 19 H 3.406941 2.176189 1.123761 2.514711 4.040389 20 H 3.033219 2.163482 1.123225 2.619968 4.281006 21 H 2.120425 1.128831 2.158922 3.928922 4.059162 22 H 3.757718 3.718366 2.741503 2.479580 3.979301 23 H 2.446354 2.853214 3.130549 4.312417 4.795933 16 17 18 19 20 16 H 0.000000 17 H 2.541507 0.000000 18 H 4.334278 2.482111 0.000000 19 H 4.842278 4.348751 2.702764 0.000000 20 H 4.727269 3.819677 2.357117 1.802320 0.000000 21 H 3.647888 2.775028 1.808254 2.332984 3.039687 22 H 4.724668 4.488949 4.107869 3.573911 2.173470 23 H 4.007923 2.507006 2.774019 4.191138 2.714070 21 22 23 21 H 0.000000 22 H 4.679037 0.000000 23 H 3.949078 2.720970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.119636 0.149741 0.236739 2 8 0 -1.710861 2.332079 -0.006152 3 8 0 -2.140830 -2.082304 0.127700 4 6 0 -1.555414 -1.063513 -0.202314 5 6 0 -0.349860 -0.769186 -1.034075 6 6 0 -0.220353 0.633955 -1.082922 7 6 0 -1.345086 1.202826 -0.289503 8 6 0 1.278671 -1.414867 0.234076 9 6 0 0.791511 -0.787517 1.381340 10 6 0 0.739424 0.613621 1.404778 11 6 0 1.318137 1.291051 0.328587 12 6 0 2.554918 0.681705 -0.264611 13 6 0 2.331182 -0.777913 -0.628758 14 1 0 1.158819 -2.504970 0.118599 15 1 0 0.285270 -1.370982 2.165245 16 1 0 0.096424 1.132721 2.127829 17 1 0 1.142267 2.366170 0.167200 18 1 0 2.935977 1.260049 -1.144279 19 1 0 3.294898 -1.347482 -0.530368 20 1 0 2.028606 -0.840950 -1.708623 21 1 0 3.352243 0.728216 0.533117 22 1 0 -0.043309 -1.491361 -1.798640 23 1 0 0.260632 1.211474 -1.875954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2747560 0.8649830 0.6549040 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7745511465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007657 -0.001297 -0.004964 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.461959351885E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000473176 0.000707594 -0.000141677 2 8 -0.001295300 -0.000676801 -0.001513777 3 8 -0.000609644 0.000086232 0.000895913 4 6 0.000313618 0.001848145 -0.001538783 5 6 -0.002647723 -0.002833861 -0.003951695 6 6 0.005888278 -0.000790907 -0.002371146 7 6 0.000635222 0.001218507 0.000783387 8 6 -0.002481239 0.003285680 0.003401723 9 6 0.001417805 0.003676793 -0.001647450 10 6 0.001651790 0.006518171 -0.003707309 11 6 -0.000461347 0.001846491 0.006642651 12 6 0.000607619 -0.006896006 -0.001354076 13 6 0.000768102 -0.006295610 -0.000497966 14 1 -0.000442731 0.000285478 -0.000405549 15 1 0.000228387 0.000148443 0.000021005 16 1 -0.001784850 -0.000676963 0.001528880 17 1 -0.000372969 0.000359655 0.001966563 18 1 0.001328357 -0.002321861 -0.001485476 19 1 -0.000566340 -0.002029968 0.000601665 20 1 0.001600218 0.001521816 0.001235326 21 1 -0.001096952 0.000842162 -0.001953559 22 1 -0.002655961 0.000149897 0.001394072 23 1 -0.000497516 0.000026912 0.002097277 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896006 RMS 0.002348654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008475856 RMS 0.001184477 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 --- -0.02965 0.00258 0.01169 0.01456 0.01724 Eigenvalues --- 0.02069 0.02109 0.02302 0.02695 0.02892 Eigenvalues --- 0.03189 0.03283 0.03551 0.03881 0.04091 Eigenvalues --- 0.04704 0.05146 0.05447 0.05992 0.06192 Eigenvalues --- 0.06449 0.06781 0.07389 0.07542 0.07921 Eigenvalues --- 0.08282 0.08612 0.09656 0.10042 0.10164 Eigenvalues --- 0.11724 0.13008 0.13864 0.14255 0.15456 Eigenvalues --- 0.15862 0.18218 0.18410 0.20167 0.24347 Eigenvalues --- 0.24991 0.26576 0.28229 0.29270 0.30475 Eigenvalues --- 0.30940 0.31314 0.31431 0.31460 0.31980 Eigenvalues --- 0.32592 0.32687 0.32689 0.32829 0.33060 Eigenvalues --- 0.34047 0.34728 0.36832 0.41883 0.42715 Eigenvalues --- 0.48368 0.96251 0.966971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D61 D86 D87 1 0.39342 0.38337 0.17428 0.17092 0.16833 D38 R27 D62 D91 D63 1 0.16494 0.16237 0.15601 -0.15587 0.15297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00460 0.02368 0.00107 -0.02965 2 R2 0.00351 0.02869 0.00359 0.00258 3 R3 0.00064 0.00930 -0.00029 0.01169 4 R4 0.00064 0.00674 -0.00054 0.01456 5 R5 0.00208 0.02324 0.00034 0.01724 6 R6 0.05863 -0.08255 -0.00081 0.02069 7 R7 -0.04437 0.38337 0.00044 0.02109 8 R8 0.01598 -0.00158 0.00056 0.02302 9 R9 0.00981 0.01280 -0.00032 0.02695 10 R10 -0.05563 0.39342 0.00002 0.02892 11 R11 0.00845 -0.00524 -0.00016 0.03189 12 R12 0.54189 0.09463 0.00009 0.03283 13 R13 0.03535 -0.07678 -0.00021 0.03551 14 R14 0.00962 -0.00282 -0.00005 0.03881 15 R15 0.00482 0.00060 0.00044 0.04091 16 R16 -0.03664 0.09705 -0.00065 0.04704 17 R17 -0.00177 0.00722 0.00052 0.05146 18 R18 0.02885 -0.07166 -0.00050 0.05447 19 R19 -0.01346 0.00715 0.00019 0.05992 20 R20 0.01074 0.00577 0.00055 0.06192 21 R21 0.00492 -0.00257 -0.00043 0.06449 22 R22 0.00209 0.01797 -0.00012 0.06781 23 R23 -0.00091 -0.00035 0.00080 0.07389 24 R24 -0.00208 0.00273 0.00013 0.07542 25 R25 -0.00117 0.00183 0.00038 0.07921 26 R26 -0.01670 -0.00823 0.00106 0.08282 27 R27 0.31691 0.16237 0.00154 0.08612 28 A1 0.01038 -0.00563 -0.00056 0.09656 29 A2 -0.00073 0.00578 -0.00219 0.10042 30 A3 0.00277 -0.01649 0.00122 0.10164 31 A4 -0.00230 0.01017 0.00063 0.11724 32 A5 -0.00572 0.01674 0.00387 0.13008 33 A6 0.06292 -0.01556 -0.00019 0.13864 34 A7 -0.02739 0.00207 0.00301 0.14255 35 A8 -0.00393 -0.02587 -0.00151 0.15456 36 A9 -0.03787 0.03184 -0.00156 0.15862 37 A10 0.07629 -0.05358 -0.00095 0.18218 38 A11 -0.00887 0.02234 -0.00115 0.18410 39 A12 -0.02084 0.01383 0.00289 0.20167 40 A13 -0.03965 0.01443 -0.00317 0.24347 41 A14 0.08300 -0.02672 -0.00007 0.24991 42 A15 -0.02196 0.00641 -0.00083 0.26576 43 A16 0.08706 -0.07488 -0.00309 0.28229 44 A17 -0.00079 0.00595 0.00273 0.29270 45 A18 0.00148 -0.01680 -0.00308 0.30475 46 A19 0.06167 -0.02573 -0.00533 0.30940 47 A20 -0.00069 0.01135 -0.00145 0.31314 48 A21 0.05723 0.05535 -0.00007 0.31431 49 A22 -0.10866 0.00487 -0.00253 0.31460 50 A23 0.07081 -0.05763 -0.00215 0.31980 51 A24 0.07010 -0.03192 -0.00264 0.32592 52 A25 -0.01376 -0.04066 -0.00019 0.32687 53 A26 -0.03503 0.00235 -0.00039 0.32689 54 A27 -0.01052 0.02639 -0.00196 0.32829 55 A28 0.00117 0.01576 0.00011 0.33060 56 A29 -0.01527 0.02369 0.00026 0.34047 57 A30 -0.00374 0.00722 -0.00267 0.34728 58 A31 0.01963 -0.02760 0.00558 0.36832 59 A32 -0.01062 0.01167 0.00152 0.41883 60 A33 0.01921 -0.03905 0.00130 0.42715 61 A34 -0.00893 0.03458 -0.00721 0.48368 62 A35 0.08722 -0.06955 -0.00082 0.96251 63 A36 0.05132 0.00278 0.00154 0.96697 64 A37 -0.00523 -0.05920 0.000001000.00000 65 A38 -0.04133 -0.00404 0.000001000.00000 66 A39 -0.00823 0.02737 0.000001000.00000 67 A40 -0.00240 0.02692 0.000001000.00000 68 A41 -0.01623 0.00115 0.000001000.00000 69 A42 -0.00182 0.02151 0.000001000.00000 70 A43 0.00961 -0.01850 0.000001000.00000 71 A44 0.00399 0.01150 0.000001000.00000 72 A45 0.00420 -0.01630 0.000001000.00000 73 A46 0.00151 -0.00243 0.000001000.00000 74 A47 0.00020 0.00654 0.000001000.00000 75 A48 -0.00333 -0.01106 0.000001000.00000 76 A49 -0.00441 0.02159 0.000001000.00000 77 A50 0.00202 -0.01179 0.000001000.00000 78 A51 0.00117 0.00172 0.000001000.00000 79 A52 0.00458 -0.00754 0.000001000.00000 80 A53 -0.04885 0.02643 0.000001000.00000 81 A54 -0.02086 0.03577 0.000001000.00000 82 A55 -0.02336 -0.02979 0.000001000.00000 83 D1 -0.00142 -0.00972 0.000001000.00000 84 D2 -0.00858 -0.02416 0.000001000.00000 85 D3 0.00085 -0.03845 0.000001000.00000 86 D4 0.00140 0.00714 0.000001000.00000 87 D5 0.09529 0.01016 0.000001000.00000 88 D6 0.01282 0.03266 0.000001000.00000 89 D7 0.03178 0.00375 0.000001000.00000 90 D8 0.15071 -0.06812 0.000001000.00000 91 D9 0.00388 0.01419 0.000001000.00000 92 D10 0.02284 -0.01472 0.000001000.00000 93 D11 0.14177 -0.08659 0.000001000.00000 94 D12 -0.01140 -0.02738 0.000001000.00000 95 D13 0.07064 -0.04271 0.000001000.00000 96 D14 0.14890 -0.12495 0.000001000.00000 97 D15 -0.07745 -0.00587 0.000001000.00000 98 D16 0.00460 -0.02120 0.000001000.00000 99 D17 0.08286 -0.10344 0.000001000.00000 100 D18 -0.15948 0.07331 0.000001000.00000 101 D19 -0.07744 0.05798 0.000001000.00000 102 D20 0.00082 -0.02426 0.000001000.00000 103 D21 -0.02789 0.02326 0.000001000.00000 104 D22 -0.01158 0.03290 0.000001000.00000 105 D23 -0.02506 0.02940 0.000001000.00000 106 D24 -0.01253 0.02687 0.000001000.00000 107 D25 0.00378 0.03650 0.000001000.00000 108 D26 -0.00971 0.03301 0.000001000.00000 109 D27 -0.02805 0.03733 0.000001000.00000 110 D28 -0.01173 0.04696 0.000001000.00000 111 D29 -0.02522 0.04347 0.000001000.00000 112 D30 -0.03441 0.04356 0.000001000.00000 113 D31 0.12443 -0.07295 0.000001000.00000 114 D32 0.00651 0.01366 0.000001000.00000 115 D33 0.00721 0.07117 0.000001000.00000 116 D34 0.03438 -0.01272 0.000001000.00000 117 D35 0.00062 0.00400 0.000001000.00000 118 D36 0.00132 0.06151 0.000001000.00000 119 D37 -0.14976 0.10743 0.000001000.00000 120 D38 -0.14906 0.16494 0.000001000.00000 121 D39 -0.12189 0.08105 0.000001000.00000 122 D40 0.01467 0.01459 0.000001000.00000 123 D41 0.00424 -0.00765 0.000001000.00000 124 D42 0.01148 0.00399 0.000001000.00000 125 D43 0.03489 0.03067 0.000001000.00000 126 D44 0.02446 0.00844 0.000001000.00000 127 D45 0.03170 0.02007 0.000001000.00000 128 D46 0.02391 0.02955 0.000001000.00000 129 D47 0.01349 0.00732 0.000001000.00000 130 D48 0.02073 0.01895 0.000001000.00000 131 D49 -0.03927 0.07541 0.000001000.00000 132 D50 -0.04774 0.07857 0.000001000.00000 133 D51 -0.04789 0.09361 0.000001000.00000 134 D52 0.01781 -0.03910 0.000001000.00000 135 D53 0.02354 -0.02363 0.000001000.00000 136 D54 0.14019 -0.11320 0.000001000.00000 137 D55 0.14591 -0.09773 0.000001000.00000 138 D56 -0.00631 0.03731 0.000001000.00000 139 D57 -0.00059 0.05278 0.000001000.00000 140 D58 -0.05272 0.08608 0.000001000.00000 141 D59 -0.05234 0.06781 0.000001000.00000 142 D60 -0.05131 0.06477 0.000001000.00000 143 D61 -0.17577 0.17428 0.000001000.00000 144 D62 -0.17539 0.15601 0.000001000.00000 145 D63 -0.17436 0.15297 0.000001000.00000 146 D64 -0.03249 0.02686 0.000001000.00000 147 D65 -0.03211 0.00859 0.000001000.00000 148 D66 -0.03108 0.00555 0.000001000.00000 149 D67 0.02673 -0.01884 0.000001000.00000 150 D68 0.02379 0.02298 0.000001000.00000 151 D69 0.02378 -0.03832 0.000001000.00000 152 D70 0.02083 0.00349 0.000001000.00000 153 D71 -0.03893 0.03539 0.000001000.00000 154 D72 -0.13588 0.07030 0.000001000.00000 155 D73 0.00805 -0.07382 0.000001000.00000 156 D74 -0.03957 0.00262 0.000001000.00000 157 D75 -0.13651 0.03752 0.000001000.00000 158 D76 0.00742 -0.10659 0.000001000.00000 159 D77 -0.02939 0.01456 0.000001000.00000 160 D78 -0.03247 0.05485 0.000001000.00000 161 D79 -0.03291 0.07890 0.000001000.00000 162 D80 -0.04165 0.11154 0.000001000.00000 163 D81 -0.03490 0.10895 0.000001000.00000 164 D82 0.08381 -0.00133 0.000001000.00000 165 D83 0.07507 0.03131 0.000001000.00000 166 D84 0.08182 0.02871 0.000001000.00000 167 D85 -0.05620 0.13828 0.000001000.00000 168 D86 -0.06493 0.17092 0.000001000.00000 169 D87 -0.05818 0.16833 0.000001000.00000 170 D88 0.06431 -0.11803 0.000001000.00000 171 D89 0.06700 -0.10016 0.000001000.00000 172 D90 0.05969 -0.08547 0.000001000.00000 173 D91 0.07593 -0.15587 0.000001000.00000 174 D92 0.07862 -0.13800 0.000001000.00000 175 D93 0.07131 -0.12330 0.000001000.00000 176 D94 0.06932 -0.14967 0.000001000.00000 177 D95 0.07201 -0.13180 0.000001000.00000 178 D96 0.06470 -0.11711 0.000001000.00000 179 D97 0.06395 -0.05024 0.000001000.00000 180 D98 0.06576 -0.07329 0.000001000.00000 181 D99 0.06024 -0.05612 0.000001000.00000 182 D100 -0.14300 0.14733 0.000001000.00000 RFO step: Lambda0=3.863999999D-05 Lambda=-3.22486769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.03457094 RMS(Int)= 0.00259659 Iteration 2 RMS(Cart)= 0.00276705 RMS(Int)= 0.00025761 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00025759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66116 -0.00049 0.00000 -0.00173 -0.00150 2.65966 R2 2.66300 -0.00041 0.00000 -0.00151 -0.00143 2.66157 R3 2.30615 0.00191 0.00000 0.00145 0.00145 2.30760 R4 2.30636 -0.00029 0.00000 -0.00056 -0.00056 2.30580 R5 2.82311 -0.00202 0.00000 -0.00506 -0.00499 2.81812 R6 2.66442 -0.00324 0.00000 -0.01343 -0.01357 2.65086 R7 4.08689 0.00210 0.00000 0.05122 0.05142 4.13831 R8 2.07015 -0.00144 0.00000 -0.00550 -0.00561 2.06455 R9 2.81446 -0.00086 0.00000 -0.00454 -0.00476 2.80969 R10 4.13633 0.00176 0.00000 0.02567 0.02556 4.16189 R11 2.06471 -0.00087 0.00000 -0.00243 -0.00243 2.06229 R12 5.32030 0.00131 0.00000 0.23942 0.23925 5.55955 R13 2.63690 -0.00459 0.00000 -0.01918 -0.01928 2.61762 R14 2.83961 -0.00632 0.00000 -0.03109 -0.03141 2.80820 R15 2.08387 -0.00053 0.00000 -0.00280 -0.00280 2.08107 R16 2.64997 -0.00024 0.00000 -0.00260 -0.00267 2.64730 R17 2.07975 -0.00001 0.00000 -0.00021 -0.00021 2.07953 R18 2.64022 -0.00582 0.00000 -0.02422 -0.02386 2.61636 R19 2.07502 0.00126 0.00000 0.00137 0.00142 2.07644 R20 2.83636 -0.00848 0.00000 -0.03614 -0.03612 2.80024 R21 2.08115 -0.00090 0.00000 -0.00363 -0.00363 2.07752 R22 2.87409 -0.00125 0.00000 -0.00314 -0.00301 2.87108 R23 2.11574 -0.00120 0.00000 -0.00534 -0.00534 2.11040 R24 2.13318 -0.00112 0.00000 -0.00328 -0.00328 2.12991 R25 2.12360 -0.00100 0.00000 -0.00221 -0.00221 2.12139 R26 2.12259 -0.00032 0.00000 -0.00533 -0.00536 2.11723 R27 4.10726 -0.00179 0.00000 0.12619 0.12636 4.23362 A1 1.88303 -0.00033 0.00000 -0.00191 -0.00186 1.88116 A2 2.02939 -0.00001 0.00000 0.00104 0.00071 2.03011 A3 1.90410 -0.00001 0.00000 0.00011 -0.00017 1.90393 A4 2.34911 0.00004 0.00000 0.00032 -0.00001 2.34911 A5 1.86447 0.00040 0.00000 0.00061 0.00066 1.86513 A6 1.79504 0.00037 0.00000 0.03049 0.03044 1.82548 A7 2.07661 -0.00021 0.00000 -0.01356 -0.01342 2.06319 A8 1.82168 -0.00023 0.00000 -0.00657 -0.00679 1.81489 A9 2.22203 -0.00001 0.00000 0.00347 0.00307 2.22510 A10 1.57251 -0.00045 0.00000 -0.00307 -0.00266 1.56985 A11 1.86742 0.00065 0.00000 0.00332 0.00345 1.87087 A12 1.91875 -0.00021 0.00000 -0.00315 -0.00391 1.91484 A13 2.20384 -0.00008 0.00000 -0.00274 -0.00273 2.20111 A14 1.64346 -0.00020 0.00000 -0.00824 -0.00793 1.63553 A15 2.11440 -0.00030 0.00000 0.00339 0.00322 2.11762 A16 1.57075 -0.00019 0.00000 0.00246 0.00285 1.57361 A17 2.02645 0.00040 0.00000 0.00246 0.00258 2.02904 A18 1.90560 -0.00070 0.00000 -0.00185 -0.00198 1.90362 A19 1.51294 0.00075 0.00000 -0.00450 -0.00378 1.50916 A20 2.35108 0.00030 0.00000 -0.00073 -0.00080 2.35029 A21 1.54794 0.00023 0.00000 0.01842 0.01813 1.56607 A22 1.63207 -0.00060 0.00000 -0.02605 -0.02645 1.60562 A23 1.65589 -0.00003 0.00000 -0.00174 -0.00182 1.65407 A24 1.63502 -0.00031 0.00000 0.00793 0.00757 1.64259 A25 1.72327 0.00028 0.00000 -0.02270 -0.02230 1.70097 A26 2.12476 -0.00079 0.00000 -0.00777 -0.00772 2.11705 A27 2.08586 0.00040 0.00000 0.01302 0.01285 2.09871 A28 2.02087 0.00040 0.00000 0.00008 0.00013 2.02099 A29 2.06681 0.00023 0.00000 0.00188 0.00188 2.06869 A30 2.10350 -0.00038 0.00000 -0.00120 -0.00117 2.10233 A31 2.09523 0.00022 0.00000 -0.00041 -0.00045 2.09478 A32 2.04452 0.00039 0.00000 0.00491 0.00447 2.04899 A33 2.10031 0.00028 0.00000 -0.00269 -0.00339 2.09692 A34 2.11830 -0.00058 0.00000 0.00254 0.00337 2.12167 A35 1.63086 0.00027 0.00000 0.03233 0.03226 1.66312 A36 1.77464 -0.00054 0.00000 -0.02689 -0.02718 1.74746 A37 1.65722 0.00033 0.00000 -0.01430 -0.01415 1.64308 A38 2.03633 -0.00061 0.00000 -0.00283 -0.00275 2.03358 A39 2.11773 0.00071 0.00000 0.00181 0.00206 2.11980 A40 2.06009 -0.00012 0.00000 0.00440 0.00408 2.06417 A41 1.94231 0.00164 0.00000 0.01006 0.00973 1.95204 A42 1.96196 -0.00116 0.00000 -0.01101 -0.01083 1.95113 A43 1.86084 -0.00091 0.00000 -0.00853 -0.00859 1.85225 A44 1.93660 -0.00015 0.00000 0.00246 0.00249 1.93909 A45 1.88878 0.00012 0.00000 0.00604 0.00627 1.89504 A46 1.86874 0.00042 0.00000 0.00080 0.00066 1.86940 A47 1.95235 -0.00016 0.00000 0.00820 0.00784 1.96019 A48 1.91300 -0.00080 0.00000 -0.01257 -0.01217 1.90083 A49 1.91725 0.00108 0.00000 0.00263 0.00192 1.91918 A50 1.91697 0.00054 0.00000 -0.00564 -0.00570 1.91127 A51 1.90041 -0.00049 0.00000 0.01110 0.01167 1.91208 A52 1.86163 -0.00016 0.00000 -0.00415 -0.00422 1.85741 A53 1.31420 -0.00007 0.00000 -0.04303 -0.04336 1.27084 A54 1.88957 -0.00038 0.00000 -0.01715 -0.01781 1.87177 A55 1.61138 -0.00003 0.00000 -0.01289 -0.01301 1.59838 D1 -3.09596 -0.00051 0.00000 -0.05806 -0.05807 3.12915 D2 0.01447 0.00001 0.00000 -0.01850 -0.01844 -0.00397 D3 3.13350 -0.00015 0.00000 0.02574 0.02584 -3.12385 D4 -0.01719 0.00010 0.00000 0.01480 0.01478 -0.00241 D5 -1.63279 0.00045 0.00000 0.04388 0.04401 -1.58878 D6 -0.00609 -0.00012 0.00000 0.01528 0.01522 0.00913 D7 1.90632 -0.00008 0.00000 0.02051 0.02039 1.92671 D8 -2.67738 -0.00046 0.00000 0.03072 0.03070 -2.64668 D9 3.09626 0.00054 0.00000 0.06512 0.06512 -3.12180 D10 -1.27452 0.00058 0.00000 0.07036 0.07030 -1.20422 D11 0.42497 0.00020 0.00000 0.08056 0.08060 0.50557 D12 -0.00431 0.00016 0.00000 -0.00598 -0.00592 -0.01023 D13 1.75929 0.00013 0.00000 -0.01507 -0.01489 1.74439 D14 -2.68377 -0.00036 0.00000 -0.01600 -0.01592 -2.69969 D15 -1.89802 -0.00031 0.00000 -0.03736 -0.03717 -1.93518 D16 -0.13442 -0.00034 0.00000 -0.04645 -0.04614 -0.18056 D17 1.70571 -0.00083 0.00000 -0.04737 -0.04717 1.65854 D18 2.61551 0.00048 0.00000 -0.02928 -0.02927 2.58624 D19 -1.90408 0.00045 0.00000 -0.03838 -0.03824 -1.94232 D20 -0.06394 -0.00004 0.00000 -0.03930 -0.03927 -0.10322 D21 -0.80999 -0.00058 0.00000 0.02541 0.02560 -0.78439 D22 -2.94476 0.00027 0.00000 0.03238 0.03257 -2.91219 D23 1.29983 -0.00012 0.00000 0.03407 0.03428 1.33410 D24 1.13440 -0.00008 0.00000 0.03492 0.03508 1.16948 D25 -1.00038 0.00076 0.00000 0.04189 0.04206 -0.95832 D26 -3.03898 0.00037 0.00000 0.04358 0.04376 -2.99522 D27 -2.90133 -0.00029 0.00000 0.03620 0.03606 -2.86526 D28 1.24709 0.00055 0.00000 0.04317 0.04304 1.29013 D29 -0.79151 0.00016 0.00000 0.04486 0.04475 -0.74677 D30 -2.68755 0.00065 0.00000 -0.01401 -0.01383 -2.70138 D31 1.03087 0.00013 0.00000 0.00736 0.00750 1.03837 D32 0.01340 -0.00016 0.00000 -0.00515 -0.00520 0.00820 D33 -3.13969 0.00014 0.00000 -0.01896 -0.01912 3.12438 D34 1.54419 0.00039 0.00000 -0.01902 -0.01839 1.52580 D35 -1.94691 0.00000 0.00000 0.00049 0.00113 -1.94578 D36 1.18319 0.00031 0.00000 -0.01331 -0.01279 1.17040 D37 2.72153 0.00038 0.00000 0.00228 0.00231 2.72384 D38 -0.43156 0.00069 0.00000 -0.01152 -0.01161 -0.44317 D39 -2.03087 0.00093 0.00000 -0.01159 -0.01088 -2.04175 D40 -0.92102 0.00060 0.00000 0.05508 0.05538 -0.86564 D41 1.14093 -0.00005 0.00000 0.05595 0.05574 1.19667 D42 -3.04827 -0.00020 0.00000 0.05052 0.05070 -2.99757 D43 0.99473 0.00118 0.00000 0.05463 0.05509 1.04982 D44 3.05668 0.00052 0.00000 0.05550 0.05545 3.11213 D45 -1.13252 0.00038 0.00000 0.05007 0.05041 -1.08211 D46 3.11072 0.00085 0.00000 0.05787 0.05821 -3.11425 D47 -1.11051 0.00019 0.00000 0.05875 0.05857 -1.05194 D48 0.98347 0.00005 0.00000 0.05332 0.05353 1.03700 D49 1.77922 -0.00017 0.00000 0.02414 0.02385 1.80306 D50 -2.47509 0.00018 0.00000 0.02545 0.02527 -2.44982 D51 -0.12386 0.00048 0.00000 0.02515 0.02471 -0.09915 D52 -1.15129 -0.00015 0.00000 -0.01094 -0.01049 -1.16178 D53 1.78972 0.00027 0.00000 -0.00943 -0.00910 1.78062 D54 0.54836 -0.00067 0.00000 -0.00392 -0.00395 0.54441 D55 -2.79381 -0.00025 0.00000 -0.00241 -0.00256 -2.79637 D56 -2.94744 -0.00055 0.00000 0.01382 0.01405 -2.93339 D57 -0.00643 -0.00013 0.00000 0.01534 0.01544 0.00902 D58 1.50677 -0.00062 0.00000 -0.03217 -0.03236 1.47442 D59 -2.64582 -0.00060 0.00000 -0.04258 -0.04282 -2.68864 D60 -0.60577 -0.00064 0.00000 -0.05344 -0.05387 -0.65963 D61 -0.20441 -0.00027 0.00000 -0.03394 -0.03377 -0.23817 D62 1.92618 -0.00025 0.00000 -0.04436 -0.04423 1.88196 D63 -2.31695 -0.00029 0.00000 -0.05522 -0.05527 -2.37222 D64 -3.00415 -0.00040 0.00000 -0.05363 -0.05355 -3.05769 D65 -0.87356 -0.00038 0.00000 -0.06404 -0.06401 -0.93756 D66 1.16650 -0.00041 0.00000 -0.07490 -0.07505 1.09145 D67 -0.11950 0.00008 0.00000 0.02566 0.02571 -0.09379 D68 2.81116 0.00048 0.00000 0.05068 0.05068 2.86185 D69 -3.06149 -0.00026 0.00000 0.02424 0.02442 -3.03708 D70 -0.13083 0.00013 0.00000 0.04927 0.04939 -0.08144 D71 1.21189 -0.00002 0.00000 -0.02754 -0.02777 1.18412 D72 -0.61899 0.00057 0.00000 -0.01375 -0.01359 -0.63259 D73 2.92099 0.00065 0.00000 -0.02400 -0.02394 2.89705 D74 -1.71646 -0.00052 0.00000 -0.05217 -0.05225 -1.76871 D75 2.73584 0.00006 0.00000 -0.03838 -0.03807 2.69776 D76 -0.00736 0.00014 0.00000 -0.04863 -0.04842 -0.05578 D77 -1.76089 0.00007 0.00000 -0.03824 -0.03819 -1.79909 D78 1.16072 0.00060 0.00000 -0.01189 -0.01207 1.14865 D79 -0.82468 -0.00066 0.00000 -0.04649 -0.04627 -0.87094 D80 1.35986 -0.00047 0.00000 -0.04384 -0.04375 1.31611 D81 -2.88075 -0.00115 0.00000 -0.05412 -0.05391 -2.93466 D82 0.91943 -0.00082 0.00000 -0.02459 -0.02461 0.89481 D83 3.10397 -0.00063 0.00000 -0.02194 -0.02210 3.08187 D84 -1.13664 -0.00131 0.00000 -0.03222 -0.03226 -1.16890 D85 -2.60698 -0.00069 0.00000 -0.01523 -0.01502 -2.62200 D86 -0.42244 -0.00051 0.00000 -0.01258 -0.01251 -0.43495 D87 1.62014 -0.00118 0.00000 -0.02286 -0.02267 1.59747 D88 -0.47965 0.00015 0.00000 0.04032 0.04062 -0.43903 D89 -2.60796 0.00090 0.00000 0.05471 0.05479 -2.55318 D90 1.64263 0.00107 0.00000 0.05650 0.05642 1.69904 D91 -2.67829 0.00054 0.00000 0.04530 0.04558 -2.63271 D92 1.47658 0.00129 0.00000 0.05968 0.05975 1.53633 D93 -0.55602 0.00146 0.00000 0.06148 0.06138 -0.49464 D94 1.55945 0.00005 0.00000 0.03931 0.03955 1.59901 D95 -0.56886 0.00080 0.00000 0.05370 0.05372 -0.51514 D96 -2.60146 0.00097 0.00000 0.05549 0.05535 -2.54611 D97 0.18956 0.00116 0.00000 0.05722 0.05675 0.24631 D98 -1.95395 0.00099 0.00000 0.03815 0.03795 -1.91599 D99 2.26153 0.00070 0.00000 0.04126 0.04090 2.30243 D100 0.82288 0.00007 0.00000 -0.03044 -0.03007 0.79281 Item Value Threshold Converged? Maximum Force 0.008476 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.186724 0.001800 NO RMS Displacement 0.035829 0.001200 NO Predicted change in Energy=-1.929502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.158067 -7.150132 0.533301 2 8 0 -3.196275 -6.753177 -0.294139 3 8 0 0.883935 -7.022388 1.431231 4 6 0 -0.085508 -6.392919 1.040364 5 6 0 -0.436610 -4.945054 0.974466 6 6 0 -1.729136 -4.863868 0.435432 7 6 0 -2.175757 -6.253684 0.153309 8 6 0 -0.696083 -4.344594 3.064389 9 6 0 -1.447977 -5.455165 3.410844 10 6 0 -2.719899 -5.605550 2.843311 11 6 0 -3.192337 -4.570013 2.055050 12 6 0 -2.835127 -3.196969 2.482778 13 6 0 -1.342269 -3.050417 2.724029 14 1 0 0.370982 -4.291800 3.331493 15 1 0 -0.989049 -6.289477 3.962460 16 1 0 -3.229395 -6.578365 2.880891 17 1 0 -4.064570 -4.700538 1.398697 18 1 0 -3.202994 -2.428814 1.760418 19 1 0 -1.167504 -2.324871 3.562629 20 1 0 -0.857356 -2.607900 1.816113 21 1 0 -3.375116 -3.021962 3.456501 22 1 0 0.374755 -4.221178 0.868305 23 1 0 -2.149287 -4.012531 -0.102775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235291 0.000000 3 O 2.234361 4.438186 0.000000 4 C 1.407433 3.404050 1.220176 0.000000 5 C 2.361673 3.534745 2.503556 1.491284 0.000000 6 C 2.358538 2.500852 3.532558 2.324963 1.402773 7 C 1.408441 1.221131 3.403778 2.274949 2.326251 8 C 3.806689 4.830315 3.512014 2.943656 2.189898 9 C 3.352196 4.297474 3.436987 2.890481 2.686822 10 C 3.187664 3.374548 4.121774 3.287945 3.023614 11 C 3.620910 3.207009 4.797842 3.742320 2.983680 12 C 4.715983 4.526402 5.437924 4.455902 3.329218 13 C 4.651977 5.124169 4.733273 3.947973 2.733283 14 H 4.282281 5.650567 3.366041 3.142030 2.575756 15 H 3.539552 4.817210 3.233010 3.060348 3.322765 16 H 3.182530 3.180011 4.383852 3.647733 3.755238 17 H 3.898357 2.798742 5.466238 4.338835 3.660854 18 H 5.289460 4.787626 6.157295 5.094244 3.821264 19 H 5.697373 6.212927 5.551390 4.907295 3.754750 20 H 4.729472 5.206441 4.761086 3.940039 2.519461 21 H 5.522879 5.293510 6.184225 5.293636 4.300417 22 H 3.322731 4.529300 2.902228 2.226635 1.092511 23 H 3.351366 2.940059 4.540138 3.351447 2.227848 6 7 8 9 10 6 C 0.000000 7 C 1.486826 0.000000 8 C 2.871978 3.782650 0.000000 9 C 3.046598 3.432030 1.385187 0.000000 10 C 2.707321 2.819979 2.394727 1.400890 0.000000 11 C 2.202379 2.735837 2.702011 2.380013 1.384518 12 C 2.862411 3.899321 2.496162 2.808013 2.438140 13 C 2.945496 4.190969 1.486034 2.503138 2.905305 14 H 3.622834 4.520589 1.101254 2.160631 3.393789 15 H 3.875567 3.989886 2.162158 1.100442 2.171657 16 H 3.342238 2.941985 3.382466 2.171608 1.098803 17 H 2.531563 2.744243 3.774644 3.385965 2.171198 18 H 3.139639 4.274066 3.413965 3.868176 3.390824 19 H 4.067099 5.298642 2.133017 3.146497 3.700028 20 H 2.784901 4.218393 2.144833 3.316461 3.675610 21 H 3.902400 4.774261 3.013358 3.104258 2.735003 22 H 2.242050 3.338774 2.446366 3.362972 3.923521 23 H 1.091315 2.255892 3.500428 3.862453 3.397460 11 12 13 14 15 11 C 0.000000 12 C 1.481823 0.000000 13 C 2.485851 1.519311 0.000000 14 H 3.795254 3.492580 2.201199 0.000000 15 H 3.383674 3.893722 3.485683 2.497702 0.000000 16 H 2.171835 3.427504 4.004032 4.288839 2.504476 17 H 1.099376 2.224294 3.448236 4.855605 4.307719 18 H 2.161401 1.116777 2.185688 4.325771 4.965406 19 H 3.378373 2.169701 1.122591 2.507823 3.988711 20 H 3.059267 2.168645 1.120389 2.576958 4.263585 21 H 2.096171 1.127098 2.160970 3.957444 4.077495 22 H 3.775473 3.736158 2.786138 2.464203 3.963788 23 H 2.460681 2.796534 3.093180 4.268951 4.801747 16 17 18 19 20 16 H 0.000000 17 H 2.533901 0.000000 18 H 4.298247 2.456397 0.000000 19 H 4.775812 4.326591 2.720659 0.000000 20 H 4.746042 3.852219 2.353123 1.796278 0.000000 21 H 3.605630 2.743633 1.805033 2.317488 3.033386 22 H 4.753602 4.496522 4.099844 3.637846 2.240336 23 H 4.080736 2.529048 2.662695 4.152984 2.706327 21 22 23 21 H 0.000000 22 H 4.711518 0.000000 23 H 3.892599 2.712438 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.144827 0.141894 0.225606 2 8 0 -1.722457 2.327625 0.023835 3 8 0 -2.116336 -2.091134 0.153918 4 6 0 -1.567021 -1.064720 -0.211533 5 6 0 -0.365984 -0.758041 -1.040622 6 6 0 -0.240291 0.638693 -1.073870 7 6 0 -1.365945 1.200252 -0.281274 8 6 0 1.329497 -1.413080 0.180821 9 6 0 0.854493 -0.844931 1.351427 10 6 0 0.776459 0.551360 1.433754 11 6 0 1.288781 1.281642 0.374931 12 6 0 2.506208 0.740816 -0.274052 13 6 0 2.340273 -0.719483 -0.659150 14 1 0 1.222105 -2.495045 0.005949 15 1 0 0.374044 -1.469475 2.119598 16 1 0 0.172592 1.024858 2.220209 17 1 0 1.066596 2.351661 0.255265 18 1 0 2.815293 1.355914 -1.153433 19 1 0 3.324766 -1.248792 -0.555163 20 1 0 2.054229 -0.792095 -1.739973 21 1 0 3.329948 0.818993 0.491253 22 1 0 -0.079617 -1.470104 -1.818143 23 1 0 0.250187 1.221956 -1.855026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2721209 0.8610538 0.6535861 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5520969925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.009827 -0.005065 -0.005740 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473920131228E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 8 0.000239767 -0.000830009 -0.000991035 2 8 0.000683954 -0.000073310 -0.001418793 3 8 0.000693868 -0.000287995 -0.001019509 4 6 -0.000212396 -0.000836321 0.004498588 5 6 -0.000812551 -0.002119083 -0.009555106 6 6 0.007474311 0.000039410 -0.005627351 7 6 -0.003301584 -0.001100319 0.001256135 8 6 0.004908193 -0.000535911 0.006694469 9 6 0.005702660 -0.002627352 0.002825883 10 6 -0.001984636 -0.005597787 -0.001136269 11 6 -0.008943596 -0.002927476 0.000740833 12 6 0.001351025 0.005737958 -0.000396661 13 6 -0.000886700 0.003761888 -0.001754655 14 1 0.000876267 -0.000404985 0.000457844 15 1 0.000020429 -0.000566621 0.000379066 16 1 -0.000751029 -0.001136156 0.000192735 17 1 -0.002351166 0.000075520 0.000746918 18 1 0.001108381 0.000926404 -0.002284895 19 1 -0.000452741 0.000147977 0.001622521 20 1 0.001577662 0.001968668 -0.001245343 21 1 -0.001057663 0.002406013 0.000027623 22 1 -0.001891160 0.003156086 0.003579357 23 1 -0.001991294 0.000823402 0.002407643 ------------------------------------------------------------------- Cartesian Forces: Max 0.009555106 RMS 0.002926744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008798777 RMS 0.001450783 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 --- -0.02989 -0.00118 0.01179 0.01469 0.01714 Eigenvalues --- 0.02026 0.02117 0.02295 0.02710 0.02891 Eigenvalues --- 0.03178 0.03290 0.03591 0.03862 0.04060 Eigenvalues --- 0.04732 0.05180 0.05439 0.06050 0.06203 Eigenvalues --- 0.06466 0.06850 0.07364 0.07564 0.07946 Eigenvalues --- 0.08382 0.08692 0.09666 0.10029 0.10067 Eigenvalues --- 0.11730 0.13018 0.13908 0.14140 0.15407 Eigenvalues --- 0.15845 0.18296 0.18391 0.20216 0.24436 Eigenvalues --- 0.25009 0.26552 0.28449 0.29396 0.30523 Eigenvalues --- 0.31083 0.31322 0.31431 0.31515 0.32084 Eigenvalues --- 0.32686 0.32689 0.32745 0.32845 0.33095 Eigenvalues --- 0.34047 0.34771 0.37240 0.41876 0.42754 Eigenvalues --- 0.48611 0.96251 0.966971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R27 R12 D86 1 0.39796 0.39607 0.20935 0.18226 0.16493 D38 D61 D87 D62 D91 1 0.16166 0.16110 0.16022 0.14007 -0.13782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00517 0.02351 0.00358 -0.02989 2 R2 0.00341 0.02830 0.00304 -0.00118 3 R3 0.00045 0.00901 -0.00043 0.01179 4 R4 0.00058 0.00663 -0.00004 0.01469 5 R5 0.00328 0.02351 0.00042 0.01714 6 R6 0.06089 -0.08442 -0.00061 0.02026 7 R7 -0.07514 0.39607 0.00076 0.02117 8 R8 0.01587 -0.00139 0.00042 0.02295 9 R9 0.01003 0.01274 -0.00098 0.02710 10 R10 -0.08688 0.39796 0.00027 0.02891 11 R11 0.00939 -0.00519 -0.00038 0.03178 12 R12 0.51196 0.18226 0.00028 0.03290 13 R13 0.03802 -0.07728 -0.00090 0.03591 14 R14 0.01283 -0.00266 0.00053 0.03862 15 R15 0.00538 0.00060 0.00047 0.04060 16 R16 -0.03763 0.09886 -0.00096 0.04732 17 R17 -0.00197 0.00742 -0.00145 0.05180 18 R18 0.03457 -0.07145 -0.00131 0.05439 19 R19 -0.01268 0.00731 -0.00123 0.06050 20 R20 0.01362 0.00579 -0.00003 0.06203 21 R21 0.00561 -0.00223 -0.00111 0.06466 22 R22 0.00263 0.01894 0.00285 0.06850 23 R23 -0.00051 -0.00014 -0.00175 0.07364 24 R24 -0.00221 0.00308 0.00060 0.07564 25 R25 -0.00117 0.00269 0.00049 0.07946 26 R26 -0.01636 -0.00854 -0.00133 0.08382 27 R27 0.29399 0.20935 0.00126 0.08692 28 A1 0.01089 -0.00601 0.00048 0.09666 29 A2 -0.00051 0.00628 -0.00177 0.10029 30 A3 0.00311 -0.01675 -0.00028 0.10067 31 A4 -0.00251 0.01050 0.00107 0.11730 32 A5 -0.00716 0.01655 0.00419 0.13018 33 A6 0.06060 -0.00721 -0.00054 0.13908 34 A7 -0.02783 -0.00148 -0.00028 0.14140 35 A8 0.00027 -0.02689 -0.00133 0.15407 36 A9 -0.04081 0.03450 -0.00162 0.15845 37 A10 0.07813 -0.05434 0.00034 0.18296 38 A11 -0.00806 0.02275 0.00021 0.18391 39 A12 -0.01910 0.01227 -0.00192 0.20216 40 A13 -0.04133 0.01383 0.00310 0.24436 41 A14 0.08538 -0.02915 0.00021 0.25009 42 A15 -0.02202 0.00738 0.00058 0.26552 43 A16 0.08803 -0.07446 0.00389 0.28449 44 A17 -0.00012 0.00639 0.00047 0.29396 45 A18 0.00110 -0.01691 0.00444 0.30523 46 A19 0.06591 -0.02901 0.00262 0.31083 47 A20 -0.00093 0.01153 0.00057 0.31322 48 A21 0.05354 0.06144 -0.00016 0.31431 49 A22 -0.10659 -0.00282 0.00264 0.31515 50 A23 0.07022 -0.05979 0.00291 0.32084 51 A24 0.06979 -0.03014 -0.00071 0.32686 52 A25 -0.00522 -0.04776 -0.00036 0.32689 53 A26 -0.03591 0.00268 0.00590 0.32745 54 A27 -0.01064 0.02750 0.00086 0.32845 55 A28 0.00222 0.01452 -0.00401 0.33095 56 A29 -0.01534 0.02494 -0.00007 0.34047 57 A30 -0.00377 0.00692 0.00070 0.34771 58 A31 0.02072 -0.02851 -0.00960 0.37240 59 A32 -0.01129 0.01246 0.00117 0.41876 60 A33 0.01893 -0.03958 0.00444 0.42754 61 A34 -0.00709 0.03467 0.00833 0.48611 62 A35 0.08530 -0.05979 0.00042 0.96251 63 A36 0.04977 -0.00711 0.00039 0.96697 64 A37 0.00332 -0.06317 0.000001000.00000 65 A38 -0.04072 -0.00227 0.000001000.00000 66 A39 -0.00932 0.02638 0.000001000.00000 67 A40 -0.00259 0.02650 0.000001000.00000 68 A41 -0.01556 0.00496 0.000001000.00000 69 A42 -0.00251 0.01961 0.000001000.00000 70 A43 0.01040 -0.01942 0.000001000.00000 71 A44 0.00321 0.01095 0.000001000.00000 72 A45 0.00414 -0.01631 0.000001000.00000 73 A46 0.00169 -0.00290 0.000001000.00000 74 A47 -0.00114 0.01114 0.000001000.00000 75 A48 -0.00213 -0.01433 0.000001000.00000 76 A49 -0.00518 0.02152 0.000001000.00000 77 A50 0.00214 -0.01458 0.000001000.00000 78 A51 0.00241 0.00366 0.000001000.00000 79 A52 0.00419 -0.00877 0.000001000.00000 80 A53 -0.05314 0.00747 0.000001000.00000 81 A54 -0.02783 0.02818 0.000001000.00000 82 A55 -0.01873 -0.03218 0.000001000.00000 83 D1 0.00078 -0.02962 0.000001000.00000 84 D2 -0.00836 -0.03299 0.000001000.00000 85 D3 -0.00063 -0.02771 0.000001000.00000 86 D4 0.00163 0.01406 0.000001000.00000 87 D5 0.09191 0.02609 0.000001000.00000 88 D6 0.01202 0.04049 0.000001000.00000 89 D7 0.03479 0.01393 0.000001000.00000 90 D8 0.15292 -0.05508 0.000001000.00000 91 D9 0.00049 0.03633 0.000001000.00000 92 D10 0.02326 0.00977 0.000001000.00000 93 D11 0.14140 -0.05924 0.000001000.00000 94 D12 -0.01057 -0.03086 0.000001000.00000 95 D13 0.07510 -0.04948 0.000001000.00000 96 D14 0.15517 -0.13261 0.000001000.00000 97 D15 -0.07531 -0.01794 0.000001000.00000 98 D16 0.01036 -0.03656 0.000001000.00000 99 D17 0.09043 -0.11969 0.000001000.00000 100 D18 -0.16249 0.06238 0.000001000.00000 101 D19 -0.07681 0.04376 0.000001000.00000 102 D20 0.00325 -0.03937 0.000001000.00000 103 D21 -0.03318 0.03627 0.000001000.00000 104 D22 -0.01641 0.04604 0.000001000.00000 105 D23 -0.03066 0.04374 0.000001000.00000 106 D24 -0.01832 0.04151 0.000001000.00000 107 D25 -0.00154 0.05128 0.000001000.00000 108 D26 -0.01579 0.04898 0.000001000.00000 109 D27 -0.03618 0.05504 0.000001000.00000 110 D28 -0.01940 0.06481 0.000001000.00000 111 D29 -0.03365 0.06251 0.000001000.00000 112 D30 -0.03555 0.03685 0.000001000.00000 113 D31 0.12647 -0.07189 0.000001000.00000 114 D32 0.00589 0.01161 0.000001000.00000 115 D33 0.00876 0.06407 0.000001000.00000 116 D34 0.03895 -0.02033 0.000001000.00000 117 D35 -0.00291 0.00460 0.000001000.00000 118 D36 -0.00004 0.05706 0.000001000.00000 119 D37 -0.15654 0.10920 0.000001000.00000 120 D38 -0.15367 0.16166 0.000001000.00000 121 D39 -0.12348 0.07726 0.000001000.00000 122 D40 0.00901 0.03514 0.000001000.00000 123 D41 -0.00166 0.01630 0.000001000.00000 124 D42 0.00570 0.02675 0.000001000.00000 125 D43 0.03101 0.05037 0.000001000.00000 126 D44 0.02034 0.03153 0.000001000.00000 127 D45 0.02770 0.04198 0.000001000.00000 128 D46 0.01943 0.05074 0.000001000.00000 129 D47 0.00876 0.03190 0.000001000.00000 130 D48 0.01612 0.04235 0.000001000.00000 131 D49 -0.04869 0.08665 0.000001000.00000 132 D50 -0.05498 0.08972 0.000001000.00000 133 D51 -0.05650 0.10390 0.000001000.00000 134 D52 0.02113 -0.04259 0.000001000.00000 135 D53 0.03259 -0.02683 0.000001000.00000 136 D54 0.14152 -0.11514 0.000001000.00000 137 D55 0.15298 -0.09938 0.000001000.00000 138 D56 -0.01355 0.04453 0.000001000.00000 139 D57 -0.00208 0.06029 0.000001000.00000 140 D58 -0.05933 0.07209 0.000001000.00000 141 D59 -0.05884 0.05106 0.000001000.00000 142 D60 -0.05793 0.04435 0.000001000.00000 143 D61 -0.18012 0.16110 0.000001000.00000 144 D62 -0.17963 0.14007 0.000001000.00000 145 D63 -0.17872 0.13337 0.000001000.00000 146 D64 -0.02963 0.00563 0.000001000.00000 147 D65 -0.02915 -0.01540 0.000001000.00000 148 D66 -0.02823 -0.02211 0.000001000.00000 149 D67 0.02634 -0.00727 0.000001000.00000 150 D68 0.02874 0.04116 0.000001000.00000 151 D69 0.01778 -0.02709 0.000001000.00000 152 D70 0.02018 0.02135 0.000001000.00000 153 D71 -0.04070 0.02515 0.000001000.00000 154 D72 -0.13427 0.06589 0.000001000.00000 155 D73 0.01539 -0.08274 0.000001000.00000 156 D74 -0.04607 -0.01558 0.000001000.00000 157 D75 -0.13964 0.02516 0.000001000.00000 158 D76 0.01002 -0.12347 0.000001000.00000 159 D77 -0.03175 0.00368 0.000001000.00000 160 D78 -0.02954 0.05131 0.000001000.00000 161 D79 -0.03478 0.06081 0.000001000.00000 162 D80 -0.04451 0.09436 0.000001000.00000 163 D81 -0.03766 0.08965 0.000001000.00000 164 D82 0.07916 -0.01258 0.000001000.00000 165 D83 0.06942 0.02097 0.000001000.00000 166 D84 0.07627 0.01626 0.000001000.00000 167 D85 -0.06675 0.13138 0.000001000.00000 168 D86 -0.07649 0.16493 0.000001000.00000 169 D87 -0.06964 0.16022 0.000001000.00000 170 D88 0.07001 -0.09970 0.000001000.00000 171 D89 0.07199 -0.07881 0.000001000.00000 172 D90 0.06433 -0.06198 0.000001000.00000 173 D91 0.08273 -0.13782 0.000001000.00000 174 D92 0.08471 -0.11692 0.000001000.00000 175 D93 0.07705 -0.10010 0.000001000.00000 176 D94 0.07629 -0.13068 0.000001000.00000 177 D95 0.07826 -0.10978 0.000001000.00000 178 D96 0.07061 -0.09295 0.000001000.00000 179 D97 0.06300 -0.02689 0.000001000.00000 180 D98 0.06629 -0.05784 0.000001000.00000 181 D99 0.06013 -0.03756 0.000001000.00000 182 D100 -0.15021 0.13628 0.000001000.00000 RFO step: Lambda0=4.225123858D-04 Lambda=-4.38671449D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.04284968 RMS(Int)= 0.00294317 Iteration 2 RMS(Cart)= 0.00325297 RMS(Int)= 0.00042846 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00042844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65966 0.00130 0.00000 -0.00117 -0.00085 2.65882 R2 2.66157 0.00085 0.00000 -0.00349 -0.00326 2.65830 R3 2.30760 -0.00002 0.00000 -0.00334 -0.00334 2.30426 R4 2.30580 0.00037 0.00000 -0.00063 -0.00063 2.30517 R5 2.81812 0.00176 0.00000 0.00390 0.00388 2.82200 R6 2.65086 -0.00007 0.00000 0.00725 0.00662 2.65748 R7 4.13831 0.00356 0.00000 -0.00368 -0.00333 4.13497 R8 2.06455 0.00110 0.00000 0.00441 0.00395 2.06850 R9 2.80969 0.00204 0.00000 0.00032 -0.00007 2.80962 R10 4.16189 0.00352 0.00000 -0.02457 -0.02504 4.13685 R11 2.06229 0.00022 0.00000 0.00225 0.00225 2.06453 R12 5.55955 0.00178 0.00000 0.24342 0.24347 5.80302 R13 2.61762 0.00376 0.00000 0.02261 0.02248 2.64010 R14 2.80820 0.00745 0.00000 0.03110 0.03083 2.83902 R15 2.08107 0.00094 0.00000 0.00323 0.00323 2.08430 R16 2.64730 0.00746 0.00000 0.00909 0.00896 2.65626 R17 2.07953 0.00063 0.00000 0.00161 0.00161 2.08115 R18 2.61636 0.00607 0.00000 0.03173 0.03182 2.64818 R19 2.07644 0.00063 0.00000 0.00137 0.00155 2.07799 R20 2.80024 0.00880 0.00000 0.03217 0.03214 2.83238 R21 2.07752 0.00141 0.00000 0.00611 0.00611 2.08363 R22 2.87108 0.00252 0.00000 0.00929 0.00965 2.88074 R23 2.11040 0.00175 0.00000 0.00685 0.00685 2.11726 R24 2.12991 0.00090 0.00000 0.00415 0.00415 2.13405 R25 2.12139 0.00124 0.00000 0.00655 0.00655 2.12794 R26 2.11723 0.00181 0.00000 0.00490 0.00503 2.12225 R27 4.23362 -0.00066 0.00000 0.11360 0.11409 4.34771 A1 1.88116 0.00016 0.00000 0.00096 0.00070 1.88186 A2 2.03011 -0.00017 0.00000 -0.00129 -0.00111 2.02900 A3 1.90393 -0.00008 0.00000 0.00092 0.00052 1.90445 A4 2.34911 0.00026 0.00000 0.00044 0.00063 2.34973 A5 1.86513 -0.00011 0.00000 -0.00311 -0.00327 1.86186 A6 1.82548 -0.00089 0.00000 0.01749 0.01780 1.84328 A7 2.06319 0.00083 0.00000 -0.00167 -0.00114 2.06205 A8 1.81489 0.00137 0.00000 0.00253 0.00217 1.81706 A9 2.22510 -0.00020 0.00000 0.00186 0.00145 2.22655 A10 1.56985 -0.00141 0.00000 -0.01188 -0.01174 1.55811 A11 1.87087 0.00046 0.00000 -0.00103 -0.00074 1.87013 A12 1.91484 0.00072 0.00000 -0.00193 -0.00282 1.91202 A13 2.20111 0.00000 0.00000 -0.00054 -0.00081 2.20029 A14 1.63553 -0.00053 0.00000 -0.00513 -0.00518 1.63036 A15 2.11762 -0.00002 0.00000 0.00529 0.00530 2.12292 A16 1.57361 -0.00109 0.00000 -0.00065 0.00006 1.57367 A17 2.02904 0.00013 0.00000 -0.00154 -0.00130 2.02774 A18 1.90362 -0.00043 0.00000 0.00197 0.00173 1.90535 A19 1.50916 -0.00029 0.00000 -0.01243 -0.01166 1.49750 A20 2.35029 0.00031 0.00000 -0.00080 -0.00095 2.34934 A21 1.56607 0.00005 0.00000 0.01934 0.01922 1.58529 A22 1.60562 0.00083 0.00000 -0.02510 -0.02571 1.57992 A23 1.65407 -0.00067 0.00000 -0.00708 -0.00703 1.64704 A24 1.64259 -0.00152 0.00000 0.00836 0.00752 1.65011 A25 1.70097 0.00112 0.00000 -0.01114 -0.01056 1.69041 A26 2.11705 0.00121 0.00000 0.00507 0.00501 2.12206 A27 2.09871 -0.00069 0.00000 -0.00059 -0.00073 2.09798 A28 2.02099 -0.00015 0.00000 -0.00121 -0.00102 2.01998 A29 2.06869 -0.00062 0.00000 -0.00215 -0.00244 2.06626 A30 2.10233 0.00053 0.00000 0.00167 0.00176 2.10409 A31 2.09478 0.00009 0.00000 0.00170 0.00187 2.09665 A32 2.04899 -0.00022 0.00000 0.00124 0.00036 2.04935 A33 2.09692 0.00042 0.00000 0.00441 0.00378 2.10070 A34 2.12167 -0.00021 0.00000 -0.00335 -0.00194 2.11973 A35 1.66312 -0.00106 0.00000 0.03616 0.03632 1.69943 A36 1.74746 -0.00164 0.00000 -0.04934 -0.05023 1.69723 A37 1.64308 0.00117 0.00000 0.00613 0.00642 1.64950 A38 2.03358 0.00112 0.00000 0.01648 0.01676 2.05033 A39 2.11980 -0.00024 0.00000 -0.01028 -0.01054 2.10926 A40 2.06417 -0.00032 0.00000 -0.00424 -0.00408 2.06009 A41 1.95204 -0.00025 0.00000 0.00623 0.00458 1.95662 A42 1.95113 0.00051 0.00000 0.00001 0.00047 1.95159 A43 1.85225 0.00060 0.00000 0.00769 0.00825 1.86050 A44 1.93909 -0.00017 0.00000 -0.00590 -0.00532 1.93377 A45 1.89504 -0.00051 0.00000 -0.00369 -0.00336 1.89169 A46 1.86940 -0.00018 0.00000 -0.00432 -0.00460 1.86480 A47 1.96019 0.00084 0.00000 0.01098 0.00990 1.97009 A48 1.90083 -0.00008 0.00000 -0.00146 -0.00079 1.90005 A49 1.91918 -0.00019 0.00000 -0.00295 -0.00348 1.91570 A50 1.91127 -0.00039 0.00000 -0.00623 -0.00603 1.90523 A51 1.91208 -0.00041 0.00000 0.00261 0.00365 1.91572 A52 1.85741 0.00019 0.00000 -0.00382 -0.00413 1.85328 A53 1.27084 0.00009 0.00000 -0.05129 -0.05102 1.21982 A54 1.87177 -0.00017 0.00000 -0.03607 -0.03653 1.83524 A55 1.59838 0.00209 0.00000 0.00720 0.00667 1.60504 D1 3.12915 0.00033 0.00000 -0.02950 -0.02959 3.09955 D2 -0.00397 -0.00055 0.00000 -0.03570 -0.03566 -0.03963 D3 -3.12385 -0.00024 0.00000 0.03654 0.03671 -3.08714 D4 -0.00241 0.00047 0.00000 0.02112 0.02112 0.01871 D5 -1.58878 -0.00033 0.00000 0.05212 0.05254 -1.53624 D6 0.00913 0.00042 0.00000 0.03724 0.03709 0.04622 D7 1.92671 0.00154 0.00000 0.04615 0.04569 1.97240 D8 -2.64668 -0.00036 0.00000 0.04163 0.04166 -2.60503 D9 -3.12180 -0.00068 0.00000 0.02945 0.02947 -3.09233 D10 -1.20422 0.00044 0.00000 0.03835 0.03806 -1.16616 D11 0.50557 -0.00146 0.00000 0.03383 0.03403 0.53960 D12 -0.01023 -0.00013 0.00000 -0.02332 -0.02319 -0.03342 D13 1.74439 -0.00026 0.00000 -0.03029 -0.03040 1.71399 D14 -2.69969 -0.00114 0.00000 -0.03313 -0.03319 -2.73287 D15 -1.93518 0.00034 0.00000 -0.04264 -0.04265 -1.97783 D16 -0.18056 0.00020 0.00000 -0.04960 -0.04986 -0.23042 D17 1.65854 -0.00068 0.00000 -0.05244 -0.05264 1.60590 D18 2.58624 0.00114 0.00000 -0.02977 -0.02950 2.55674 D19 -1.94232 0.00100 0.00000 -0.03673 -0.03671 -1.97903 D20 -0.10322 0.00012 0.00000 -0.03958 -0.03949 -0.14271 D21 -0.78439 0.00052 0.00000 0.03863 0.03872 -0.74567 D22 -2.91219 -0.00039 0.00000 0.03326 0.03355 -2.87863 D23 1.33410 -0.00012 0.00000 0.03460 0.03481 1.36891 D24 1.16948 0.00059 0.00000 0.04271 0.04272 1.21219 D25 -0.95832 -0.00032 0.00000 0.03735 0.03755 -0.92077 D26 -2.99522 -0.00005 0.00000 0.03868 0.03881 -2.95641 D27 -2.86526 0.00020 0.00000 0.04137 0.04095 -2.82431 D28 1.29013 -0.00071 0.00000 0.03601 0.03579 1.32591 D29 -0.74677 -0.00044 0.00000 0.03735 0.03704 -0.70973 D30 -2.70138 0.00025 0.00000 -0.01095 -0.01094 -2.71232 D31 1.03837 -0.00084 0.00000 -0.00367 -0.00359 1.03477 D32 0.00820 -0.00021 0.00000 0.00230 0.00226 0.01046 D33 3.12438 0.00068 0.00000 -0.01713 -0.01740 3.10698 D34 1.52580 -0.00023 0.00000 -0.01947 -0.01897 1.50682 D35 -1.94578 -0.00087 0.00000 0.00640 0.00725 -1.93853 D36 1.17040 0.00002 0.00000 -0.01303 -0.01241 1.15799 D37 2.72384 0.00074 0.00000 0.00982 0.00990 2.73373 D38 -0.44317 0.00163 0.00000 -0.00961 -0.00976 -0.45293 D39 -2.04175 0.00072 0.00000 -0.01195 -0.01134 -2.05309 D40 -0.86564 -0.00051 0.00000 0.05763 0.05779 -0.80785 D41 1.19667 0.00005 0.00000 0.07392 0.07309 1.26976 D42 -2.99757 -0.00029 0.00000 0.06192 0.06162 -2.93595 D43 1.04982 -0.00008 0.00000 0.05406 0.05437 1.10418 D44 3.11213 0.00048 0.00000 0.07035 0.06967 -3.10139 D45 -1.08211 0.00013 0.00000 0.05835 0.05820 -1.02391 D46 -3.11425 -0.00021 0.00000 0.05910 0.05947 -3.05478 D47 -1.05194 0.00035 0.00000 0.07538 0.07477 -0.97717 D48 1.03700 0.00001 0.00000 0.06338 0.06331 1.10031 D49 1.80306 -0.00044 0.00000 0.01181 0.01130 1.81437 D50 -2.44982 -0.00030 0.00000 0.00933 0.00892 -2.44089 D51 -0.09915 0.00004 0.00000 0.00869 0.00793 -0.09122 D52 -1.16178 0.00081 0.00000 -0.01643 -0.01602 -1.17781 D53 1.78062 0.00085 0.00000 -0.00939 -0.00894 1.77168 D54 0.54441 -0.00121 0.00000 -0.01013 -0.01071 0.53370 D55 -2.79637 -0.00117 0.00000 -0.00309 -0.00362 -2.79999 D56 -2.93339 0.00004 0.00000 0.00112 0.00080 -2.93259 D57 0.00902 0.00008 0.00000 0.00816 0.00789 0.01691 D58 1.47442 -0.00077 0.00000 -0.06078 -0.06133 1.41309 D59 -2.68864 -0.00078 0.00000 -0.06249 -0.06303 -2.75167 D60 -0.65963 -0.00070 0.00000 -0.06958 -0.07037 -0.73000 D61 -0.23817 0.00078 0.00000 -0.05844 -0.05855 -0.29672 D62 1.88196 0.00077 0.00000 -0.06015 -0.06025 1.82171 D63 -2.37222 0.00085 0.00000 -0.06724 -0.06759 -2.43981 D64 -3.05769 -0.00031 0.00000 -0.06926 -0.06956 -3.12725 D65 -0.93756 -0.00031 0.00000 -0.07097 -0.07126 -1.00883 D66 1.09145 -0.00023 0.00000 -0.07806 -0.07860 1.01284 D67 -0.09379 -0.00005 0.00000 0.04562 0.04547 -0.04833 D68 2.86185 -0.00013 0.00000 0.05885 0.05874 2.92058 D69 -3.03708 -0.00014 0.00000 0.03861 0.03842 -2.99866 D70 -0.08144 -0.00023 0.00000 0.05184 0.05169 -0.02975 D71 1.18412 -0.00025 0.00000 -0.04611 -0.04647 1.13765 D72 -0.63259 0.00194 0.00000 -0.01298 -0.01272 -0.64531 D73 2.89705 0.00043 0.00000 -0.01787 -0.01817 2.87888 D74 -1.76871 -0.00024 0.00000 -0.06043 -0.06054 -1.82926 D75 2.69776 0.00196 0.00000 -0.02730 -0.02680 2.67097 D76 -0.05578 0.00044 0.00000 -0.03219 -0.03225 -0.08803 D77 -1.79909 0.00018 0.00000 -0.03449 -0.03486 -1.83395 D78 1.14865 0.00009 0.00000 -0.02015 -0.02076 1.12789 D79 -0.87094 -0.00036 0.00000 -0.07848 -0.07803 -0.94897 D80 1.31611 -0.00039 0.00000 -0.08148 -0.08119 1.23492 D81 -2.93466 0.00001 0.00000 -0.08211 -0.08157 -3.01623 D82 0.89481 -0.00217 0.00000 -0.05902 -0.05951 0.83530 D83 3.08187 -0.00219 0.00000 -0.06202 -0.06267 3.01920 D84 -1.16890 -0.00179 0.00000 -0.06265 -0.06306 -1.23196 D85 -2.62200 -0.00069 0.00000 -0.05589 -0.05589 -2.67789 D86 -0.43495 -0.00072 0.00000 -0.05889 -0.05905 -0.49400 D87 1.59747 -0.00032 0.00000 -0.05951 -0.05943 1.53803 D88 -0.43903 0.00082 0.00000 0.08852 0.08865 -0.35038 D89 -2.55318 0.00064 0.00000 0.08743 0.08731 -2.46586 D90 1.69904 0.00086 0.00000 0.09410 0.09366 1.79270 D91 -2.63271 0.00047 0.00000 0.08829 0.08866 -2.54405 D92 1.53633 0.00029 0.00000 0.08720 0.08732 1.62365 D93 -0.49464 0.00051 0.00000 0.09388 0.09367 -0.40098 D94 1.59901 0.00110 0.00000 0.09924 0.09932 1.69833 D95 -0.51514 0.00092 0.00000 0.09815 0.09798 -0.41716 D96 -2.54611 0.00115 0.00000 0.10483 0.10433 -2.44178 D97 0.24631 0.00075 0.00000 0.06061 0.05928 0.30559 D98 -1.91599 0.00010 0.00000 0.04701 0.04668 -1.86931 D99 2.30243 0.00066 0.00000 0.05516 0.05423 2.35666 D100 0.79281 0.00009 0.00000 -0.04091 -0.04065 0.75216 Item Value Threshold Converged? Maximum Force 0.008799 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.212155 0.001800 NO RMS Displacement 0.043992 0.001200 NO Predicted change in Energy=-2.459500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.180013 -7.135578 0.467693 2 8 0 -3.214590 -6.696196 -0.336501 3 8 0 0.831264 -7.064588 1.435013 4 6 0 -0.114618 -6.409083 1.030493 5 6 0 -0.438721 -4.952023 0.985828 6 6 0 -1.732724 -4.842788 0.446164 7 6 0 -2.187414 -6.219146 0.115358 8 6 0 -0.677318 -4.337595 3.072328 9 6 0 -1.410745 -5.470453 3.433655 10 6 0 -2.697820 -5.633854 2.892790 11 6 0 -3.185490 -4.611749 2.067391 12 6 0 -2.836605 -3.200990 2.434179 13 6 0 -1.351577 -3.037547 2.737223 14 1 0 0.396873 -4.271698 3.313784 15 1 0 -0.929446 -6.299685 3.975481 16 1 0 -3.220187 -6.597320 2.982469 17 1 0 -4.063489 -4.777207 1.421253 18 1 0 -3.164673 -2.473092 1.648151 19 1 0 -1.226911 -2.328877 3.603390 20 1 0 -0.836236 -2.556866 1.862805 21 1 0 -3.420017 -2.957244 3.369870 22 1 0 0.388270 -4.241922 0.885851 23 1 0 -2.148453 -3.965865 -0.055573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.231432 0.000000 3 O 2.232932 4.432032 0.000000 4 C 1.406985 3.400137 1.219842 0.000000 5 C 2.363449 3.534988 2.505506 1.493339 0.000000 6 C 2.358567 2.498722 3.533872 2.326583 1.406276 7 C 1.406714 1.219362 3.401276 2.273771 2.328357 8 C 3.855586 4.860130 3.520385 2.962564 2.188134 9 C 3.409225 4.355500 3.400359 2.887242 2.684298 10 C 3.231101 3.438596 4.077566 3.277509 3.033962 11 C 3.598706 3.181896 4.748750 3.706187 2.971582 12 C 4.700250 4.476159 5.420238 4.435246 3.303586 13 C 4.687650 5.128772 4.762101 3.976211 2.750620 14 H 4.334584 5.678506 3.393923 3.169142 2.565236 15 H 3.614704 4.896151 3.184204 3.057593 3.315875 16 H 3.282702 3.320447 4.362019 3.672901 3.798701 17 H 3.845208 2.737306 5.402860 4.290605 3.655009 18 H 5.202993 4.666469 6.090548 5.017605 3.743605 19 H 5.739266 6.208629 5.600437 4.950260 3.788636 20 H 4.798867 5.256193 4.825258 4.006626 2.581449 21 H 5.558663 5.268695 6.219915 5.321048 4.307079 22 H 3.317773 4.527494 2.909513 2.229440 1.094602 23 H 3.355408 2.944533 4.550015 3.359366 2.231638 6 7 8 9 10 6 C 0.000000 7 C 1.486787 0.000000 8 C 2.875038 3.816321 0.000000 9 C 3.069648 3.489249 1.397083 0.000000 10 C 2.746484 2.883958 2.407270 1.405630 0.000000 11 C 2.189128 2.718513 2.715877 2.398702 1.401358 12 C 2.804685 3.861042 2.522227 2.860506 2.479599 13 C 2.941619 4.206587 1.502347 2.531314 2.928716 14 H 3.617260 4.549838 1.102963 2.172295 3.407320 15 H 3.901780 4.060730 2.174639 1.101295 2.177773 16 H 3.423999 3.070825 3.403031 2.178870 1.099626 17 H 2.527363 2.702629 3.792817 3.401088 2.182731 18 H 3.018395 4.163821 3.419296 3.904928 3.428920 19 H 4.067391 5.312544 2.149192 3.151524 3.686651 20 H 2.834784 4.276862 2.158517 3.359557 3.740885 21 H 3.866561 4.769818 3.084850 3.218301 2.813079 22 H 2.247883 3.337248 2.434196 3.352171 3.935635 23 H 1.092504 2.260090 3.476519 3.870750 3.431739 11 12 13 14 15 11 C 0.000000 12 C 1.498831 0.000000 13 C 2.507991 1.524420 0.000000 14 H 3.808208 3.517883 2.216445 0.000000 15 H 3.402892 3.951554 3.514686 2.511911 0.000000 16 H 2.186565 3.461621 4.027882 4.312935 2.514389 17 H 1.102612 2.239581 3.480324 4.871554 4.320213 18 H 2.179460 1.120403 2.189064 4.323647 5.005549 19 H 3.377399 2.172268 1.126055 2.548548 3.999281 20 H 3.127841 2.177806 1.123049 2.562527 4.298928 21 H 2.118689 1.129292 2.164517 4.037274 4.212081 22 H 3.782137 3.725677 2.811612 2.428130 3.939109 23 H 2.449404 2.693965 3.049015 4.233767 4.814778 16 17 18 19 20 16 H 0.000000 17 H 2.541922 0.000000 18 H 4.335060 2.483606 0.000000 19 H 4.751662 4.336152 2.756570 0.000000 20 H 4.823084 3.942086 2.339811 1.798400 0.000000 21 H 3.666083 2.742887 1.806632 2.293271 3.017859 22 H 4.792146 4.515677 4.041443 3.695073 2.300709 23 H 4.159671 2.550813 2.482689 4.113025 2.717971 21 22 23 21 H 0.000000 22 H 4.724806 0.000000 23 H 3.790494 2.719825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.164680 0.127896 0.189295 2 8 0 -1.745574 2.314851 0.044850 3 8 0 -2.085001 -2.103105 0.141625 4 6 0 -1.552725 -1.068977 -0.226174 5 6 0 -0.348919 -0.743245 -1.047644 6 6 0 -0.231984 0.658145 -1.054232 7 6 0 -1.382122 1.197702 -0.281834 8 6 0 1.367708 -1.416234 0.130580 9 6 0 0.869750 -0.919230 1.337588 10 6 0 0.769943 0.473837 1.496326 11 6 0 1.235567 1.277877 0.447270 12 6 0 2.460284 0.818811 -0.284727 13 6 0 2.375399 -0.651153 -0.679515 14 1 0 1.277677 -2.489559 -0.106894 15 1 0 0.398064 -1.594141 2.068928 16 1 0 0.198005 0.898203 2.334168 17 1 0 0.969342 2.346479 0.392802 18 1 0 2.675567 1.459003 -1.178657 19 1 0 3.386746 -1.128349 -0.547379 20 1 0 2.128879 -0.737370 -1.771776 21 1 0 3.328173 0.947113 0.426334 22 1 0 -0.060583 -1.440800 -1.840382 23 1 0 0.282769 1.257085 -1.809126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606347 0.8582308 0.6532439 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7039762248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.012806 0.000838 -0.007472 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480309062306E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 8 0.001007642 -0.001576778 0.000503276 2 8 -0.003015407 -0.001564820 -0.003862463 3 8 0.001432423 -0.000557942 -0.000529490 4 6 0.000184391 0.001169151 0.002192093 5 6 -0.001126887 -0.000688860 -0.005069367 6 6 0.005618820 -0.000162181 -0.002677782 7 6 -0.001277527 0.001761136 0.003125014 8 6 -0.005897623 -0.000597130 0.001015146 9 6 -0.000052213 0.008093744 -0.004723259 10 6 0.002174485 0.010285382 -0.005847660 11 6 0.002755769 -0.001686325 0.009575329 12 6 0.001578396 -0.007103121 0.000322171 13 6 0.001259708 -0.006909999 0.000987353 14 1 -0.001426633 -0.000038447 0.000951577 15 1 -0.000453542 0.000869083 0.000056700 16 1 0.000157649 0.000249043 -0.000761417 17 1 -0.000566149 0.000996582 0.002978609 18 1 0.001476530 -0.002013547 -0.000810130 19 1 -0.000190787 -0.002231718 -0.000059668 20 1 0.000537884 -0.000436336 0.000239345 21 1 -0.000198496 0.000406903 -0.002042977 22 1 -0.003123655 0.002169483 0.003047278 23 1 -0.000854776 -0.000433306 0.001390321 ------------------------------------------------------------------- Cartesian Forces: Max 0.010285382 RMS 0.003074317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011664741 RMS 0.001733415 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 --- -0.03004 -0.00130 0.01193 0.01487 0.01700 Eigenvalues --- 0.01985 0.02130 0.02295 0.02706 0.02877 Eigenvalues --- 0.03161 0.03290 0.03649 0.03817 0.04011 Eigenvalues --- 0.04748 0.05223 0.05424 0.06009 0.06256 Eigenvalues --- 0.06494 0.06860 0.07352 0.07577 0.07982 Eigenvalues --- 0.08435 0.08830 0.09646 0.09917 0.10089 Eigenvalues --- 0.11731 0.13066 0.13989 0.14037 0.15389 Eigenvalues --- 0.15854 0.18362 0.18439 0.20250 0.24526 Eigenvalues --- 0.25010 0.26647 0.28699 0.29578 0.30491 Eigenvalues --- 0.31183 0.31335 0.31431 0.31590 0.32179 Eigenvalues --- 0.32686 0.32690 0.32846 0.33006 0.33187 Eigenvalues --- 0.34048 0.34931 0.37982 0.41877 0.42803 Eigenvalues --- 0.48909 0.96251 0.967221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R27 D86 R12 1 0.39460 0.39180 0.20125 0.17031 0.16766 D61 D87 D38 D62 D91 1 0.16543 0.16541 0.16152 0.14596 -0.14193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00580 0.02289 0.00112 -0.03004 2 R2 0.00359 0.02707 0.00223 -0.00130 3 R3 0.00062 0.00809 -0.00086 0.01193 4 R4 0.00055 0.00634 0.00028 0.01487 5 R5 0.00405 0.02315 0.00015 0.01700 6 R6 0.06275 -0.08330 -0.00026 0.01985 7 R7 -0.10796 0.39180 0.00081 0.02130 8 R8 0.01490 -0.00056 0.00063 0.02295 9 R9 0.00985 0.01299 -0.00084 0.02706 10 R10 -0.11989 0.39460 0.00041 0.02877 11 R11 0.01025 -0.00485 -0.00011 0.03161 12 R12 0.47126 0.16766 0.00051 0.03290 13 R13 0.03907 -0.07125 -0.00053 0.03649 14 R14 0.01286 0.00531 -0.00014 0.03817 15 R15 0.00568 0.00145 0.00098 0.04011 16 R16 -0.03980 0.10179 -0.00038 0.04748 17 R17 -0.00238 0.00795 -0.00151 0.05223 18 R18 0.03758 -0.06366 -0.00030 0.05424 19 R19 -0.01126 0.00782 -0.00066 0.06009 20 R20 0.01267 0.01250 0.00032 0.06256 21 R21 0.00574 -0.00120 -0.00093 0.06494 22 R22 0.00219 0.02122 0.00032 0.06860 23 R23 -0.00092 0.00079 -0.00105 0.07352 24 R24 -0.00289 0.00405 0.00001 0.07577 25 R25 -0.00187 0.00365 -0.00045 0.07982 26 R26 -0.01608 -0.00730 0.00004 0.08435 27 R27 0.26616 0.20125 0.00212 0.08830 28 A1 0.01157 -0.00632 0.00037 0.09646 29 A2 -0.00024 0.00628 -0.00125 0.09917 30 A3 0.00306 -0.01687 -0.00159 0.10089 31 A4 -0.00279 0.01060 0.00064 0.11731 32 A5 -0.00827 0.01596 0.00441 0.13066 33 A6 0.05880 -0.00967 0.00063 0.13989 34 A7 -0.02753 -0.00145 0.00280 0.14037 35 A8 0.00404 -0.02615 -0.00099 0.15389 36 A9 -0.04411 0.03563 -0.00096 0.15854 37 A10 0.08146 -0.05278 -0.00109 0.18362 38 A11 -0.00713 0.02176 -0.00128 0.18439 39 A12 -0.01657 0.01244 0.00105 0.20250 40 A13 -0.04392 0.01436 -0.00245 0.24526 41 A14 0.08872 -0.02838 0.00003 0.25010 42 A15 -0.02253 0.00684 0.00091 0.26647 43 A16 0.08993 -0.07482 0.00461 0.28699 44 A17 0.00093 0.00630 0.00115 0.29578 45 A18 0.00038 -0.01639 -0.00341 0.30491 46 A19 0.07245 -0.02915 0.00211 0.31183 47 A20 -0.00110 0.01187 -0.00127 0.31335 48 A21 0.04972 0.05794 0.00032 0.31431 49 A22 -0.10500 0.00111 -0.00274 0.31590 50 A23 0.07064 -0.06062 -0.00144 0.32179 51 A24 0.06904 -0.03164 0.00001 0.32686 52 A25 0.00456 -0.04699 0.00024 0.32690 53 A26 -0.03838 0.00539 -0.00195 0.32846 54 A27 -0.01048 0.02492 -0.00491 0.33006 55 A28 0.00315 0.01337 0.00534 0.33187 56 A29 -0.01507 0.02540 -0.00071 0.34048 57 A30 -0.00436 0.00664 -0.00785 0.34931 58 A31 0.02204 -0.02890 0.01405 0.37982 59 A32 -0.01226 0.01165 0.00280 0.41877 60 A33 0.01856 -0.03857 0.00043 0.42803 61 A34 -0.00490 0.03335 -0.00930 0.48909 62 A35 0.08146 -0.06308 -0.00005 0.96251 63 A36 0.05072 -0.00318 0.00459 0.96722 64 A37 0.01259 -0.06385 0.000001000.00000 65 A38 -0.04094 -0.00179 0.000001000.00000 66 A39 -0.01114 0.02665 0.000001000.00000 67 A40 -0.00231 0.02487 0.000001000.00000 68 A41 -0.01490 0.00672 0.000001000.00000 69 A42 -0.00436 0.02068 0.000001000.00000 70 A43 0.01056 -0.02025 0.000001000.00000 71 A44 0.00345 0.01030 0.000001000.00000 72 A45 0.00437 -0.01745 0.000001000.00000 73 A46 0.00235 -0.00320 0.000001000.00000 74 A47 -0.00443 0.01319 0.000001000.00000 75 A48 -0.00119 -0.01343 0.000001000.00000 76 A49 -0.00459 0.02084 0.000001000.00000 77 A50 0.00304 -0.01474 0.000001000.00000 78 A51 0.00400 0.00152 0.000001000.00000 79 A52 0.00368 -0.00915 0.000001000.00000 80 A53 -0.05407 0.00695 0.000001000.00000 81 A54 -0.03208 0.02984 0.000001000.00000 82 A55 -0.01510 -0.03176 0.000001000.00000 83 D1 0.00361 -0.02990 0.000001000.00000 84 D2 -0.00572 -0.03094 0.000001000.00000 85 D3 -0.00463 -0.02853 0.000001000.00000 86 D4 0.00035 0.01363 0.000001000.00000 87 D5 0.08658 0.02132 0.000001000.00000 88 D6 0.00828 0.03841 0.000001000.00000 89 D7 0.03431 0.01153 0.000001000.00000 90 D8 0.15533 -0.05729 0.000001000.00000 91 D9 -0.00349 0.03713 0.000001000.00000 92 D10 0.02254 0.01025 0.000001000.00000 93 D11 0.14356 -0.05858 0.000001000.00000 94 D12 -0.00781 -0.02935 0.000001000.00000 95 D13 0.08288 -0.04758 0.000001000.00000 96 D14 0.16627 -0.13066 0.000001000.00000 97 D15 -0.07177 -0.01378 0.000001000.00000 98 D16 0.01892 -0.03200 0.000001000.00000 99 D17 0.10230 -0.11508 0.000001000.00000 100 D18 -0.16542 0.06358 0.000001000.00000 101 D19 -0.07472 0.04535 0.000001000.00000 102 D20 0.00866 -0.03773 0.000001000.00000 103 D21 -0.04296 0.03709 0.000001000.00000 104 D22 -0.02381 0.04467 0.000001000.00000 105 D23 -0.03973 0.04359 0.000001000.00000 106 D24 -0.02783 0.04047 0.000001000.00000 107 D25 -0.00868 0.04806 0.000001000.00000 108 D26 -0.02461 0.04697 0.000001000.00000 109 D27 -0.04788 0.05648 0.000001000.00000 110 D28 -0.02873 0.06407 0.000001000.00000 111 D29 -0.04465 0.06298 0.000001000.00000 112 D30 -0.03590 0.03474 0.000001000.00000 113 D31 0.13301 -0.07370 0.000001000.00000 114 D32 0.00494 0.01085 0.000001000.00000 115 D33 0.01129 0.06361 0.000001000.00000 116 D34 0.04512 -0.01935 0.000001000.00000 117 D35 -0.00767 0.00366 0.000001000.00000 118 D36 -0.00133 0.05642 0.000001000.00000 119 D37 -0.16658 0.10875 0.000001000.00000 120 D38 -0.16023 0.16152 0.000001000.00000 121 D39 -0.12641 0.07855 0.000001000.00000 122 D40 0.00023 0.03132 0.000001000.00000 123 D41 -0.01323 0.01507 0.000001000.00000 124 D42 -0.00505 0.02786 0.000001000.00000 125 D43 0.02472 0.04583 0.000001000.00000 126 D44 0.01126 0.02959 0.000001000.00000 127 D45 0.01944 0.04238 0.000001000.00000 128 D46 0.01216 0.04618 0.000001000.00000 129 D47 -0.00130 0.02993 0.000001000.00000 130 D48 0.00688 0.04272 0.000001000.00000 131 D49 -0.05935 0.08757 0.000001000.00000 132 D50 -0.06357 0.09014 0.000001000.00000 133 D51 -0.06641 0.10362 0.000001000.00000 134 D52 0.02470 -0.04069 0.000001000.00000 135 D53 0.04245 -0.02546 0.000001000.00000 136 D54 0.14486 -0.11561 0.000001000.00000 137 D55 0.16261 -0.10037 0.000001000.00000 138 D56 -0.02152 0.04650 0.000001000.00000 139 D57 -0.00378 0.06174 0.000001000.00000 140 D58 -0.06293 0.07446 0.000001000.00000 141 D59 -0.06282 0.05499 0.000001000.00000 142 D60 -0.06164 0.04799 0.000001000.00000 143 D61 -0.18393 0.16543 0.000001000.00000 144 D62 -0.18382 0.14596 0.000001000.00000 145 D63 -0.18263 0.13896 0.000001000.00000 146 D64 -0.02256 0.00800 0.000001000.00000 147 D65 -0.02246 -0.01147 0.000001000.00000 148 D66 -0.02127 -0.01847 0.000001000.00000 149 D67 0.02265 -0.00683 0.000001000.00000 150 D68 0.03103 0.03770 0.000001000.00000 151 D69 0.00796 -0.02600 0.000001000.00000 152 D70 0.01634 0.01853 0.000001000.00000 153 D71 -0.03979 0.02753 0.000001000.00000 154 D72 -0.13388 0.06695 0.000001000.00000 155 D73 0.02375 -0.08173 0.000001000.00000 156 D74 -0.05072 -0.00994 0.000001000.00000 157 D75 -0.14480 0.02948 0.000001000.00000 158 D76 0.01282 -0.11920 0.000001000.00000 159 D77 -0.03333 0.00920 0.000001000.00000 160 D78 -0.02521 0.05299 0.000001000.00000 161 D79 -0.03308 0.06524 0.000001000.00000 162 D80 -0.04344 0.10023 0.000001000.00000 163 D81 -0.03665 0.09533 0.000001000.00000 164 D82 0.07928 -0.00970 0.000001000.00000 165 D83 0.06892 0.02528 0.000001000.00000 166 D84 0.07571 0.02038 0.000001000.00000 167 D85 -0.07548 0.13533 0.000001000.00000 168 D86 -0.08583 0.17031 0.000001000.00000 169 D87 -0.07904 0.16541 0.000001000.00000 170 D88 0.07001 -0.10158 0.000001000.00000 171 D89 0.07231 -0.08287 0.000001000.00000 172 D90 0.06392 -0.06433 0.000001000.00000 173 D91 0.08441 -0.14193 0.000001000.00000 174 D92 0.08672 -0.12322 0.000001000.00000 175 D93 0.07832 -0.10468 0.000001000.00000 176 D94 0.07701 -0.13350 0.000001000.00000 177 D95 0.07932 -0.11479 0.000001000.00000 178 D96 0.07092 -0.09626 0.000001000.00000 179 D97 0.05846 -0.02636 0.000001000.00000 180 D98 0.06446 -0.05834 0.000001000.00000 181 D99 0.05674 -0.03658 0.000001000.00000 182 D100 -0.15751 0.13745 0.000001000.00000 RFO step: Lambda0=4.145988566D-05 Lambda=-3.81668298D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.03943016 RMS(Int)= 0.00252562 Iteration 2 RMS(Cart)= 0.00275185 RMS(Int)= 0.00033187 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00033186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65882 0.00083 0.00000 0.00424 0.00451 2.66332 R2 2.65830 0.00215 0.00000 0.00646 0.00668 2.66498 R3 2.30426 0.00458 0.00000 0.00382 0.00382 2.30808 R4 2.30517 0.00123 0.00000 0.00161 0.00161 2.30678 R5 2.82200 0.00005 0.00000 0.00276 0.00271 2.82471 R6 2.65748 -0.00230 0.00000 -0.00614 -0.00648 2.65099 R7 4.13497 0.00083 0.00000 0.03337 0.03370 4.16868 R8 2.06850 -0.00117 0.00000 -0.00211 -0.00235 2.06614 R9 2.80962 0.00072 0.00000 -0.00006 -0.00012 2.80950 R10 4.13685 0.00216 0.00000 0.01946 0.01943 4.15628 R11 2.06453 -0.00066 0.00000 -0.00154 -0.00154 2.06300 R12 5.80302 -0.00091 0.00000 0.23778 0.23750 6.04052 R13 2.64010 -0.00964 0.00000 -0.03018 -0.03033 2.60978 R14 2.83902 -0.00878 0.00000 -0.03482 -0.03510 2.80392 R15 2.08430 -0.00118 0.00000 -0.00406 -0.00406 2.08024 R16 2.65626 -0.00368 0.00000 -0.01348 -0.01363 2.64263 R17 2.08115 -0.00082 0.00000 -0.00251 -0.00251 2.07863 R18 2.64818 -0.01166 0.00000 -0.03838 -0.03812 2.61006 R19 2.07799 0.00082 0.00000 -0.00199 -0.00194 2.07605 R20 2.83238 -0.00913 0.00000 -0.02828 -0.02822 2.80416 R21 2.08363 -0.00144 0.00000 -0.00389 -0.00389 2.07974 R22 2.88074 -0.00379 0.00000 -0.00825 -0.00797 2.87276 R23 2.11726 -0.00117 0.00000 -0.00288 -0.00288 2.11438 R24 2.13405 -0.00150 0.00000 -0.00435 -0.00435 2.12970 R25 2.12794 -0.00147 0.00000 -0.00308 -0.00308 2.12486 R26 2.12225 -0.00060 0.00000 -0.00420 -0.00423 2.11802 R27 4.34771 -0.00256 0.00000 0.12472 0.12489 4.47260 A1 1.88186 -0.00032 0.00000 0.00038 0.00039 1.88225 A2 2.02900 0.00014 0.00000 0.00134 0.00132 2.03032 A3 1.90445 -0.00019 0.00000 -0.00291 -0.00331 1.90114 A4 2.34973 0.00005 0.00000 0.00164 0.00162 2.35135 A5 1.86186 0.00064 0.00000 0.00091 0.00106 1.86292 A6 1.84328 0.00019 0.00000 0.02122 0.02117 1.86445 A7 2.06205 -0.00020 0.00000 -0.00060 -0.00026 2.06179 A8 1.81706 -0.00062 0.00000 -0.00726 -0.00752 1.80954 A9 2.22655 -0.00004 0.00000 0.00048 -0.00010 2.22645 A10 1.55811 -0.00030 0.00000 -0.01244 -0.01208 1.54603 A11 1.87013 0.00085 0.00000 0.00415 0.00419 1.87432 A12 1.91202 -0.00140 0.00000 -0.01157 -0.01247 1.89955 A13 2.20029 0.00011 0.00000 -0.00179 -0.00193 2.19836 A14 1.63036 0.00028 0.00000 -0.00630 -0.00568 1.62468 A15 2.12292 -0.00068 0.00000 0.00487 0.00481 2.12773 A16 1.57367 0.00036 0.00000 0.00172 0.00204 1.57571 A17 2.02774 0.00035 0.00000 0.00236 0.00250 2.03024 A18 1.90535 -0.00097 0.00000 -0.00384 -0.00403 1.90132 A19 1.49750 0.00076 0.00000 -0.00968 -0.00901 1.48849 A20 2.34934 0.00063 0.00000 0.00125 0.00128 2.35061 A21 1.58529 0.00134 0.00000 0.03382 0.03344 1.61873 A22 1.57992 -0.00180 0.00000 -0.03301 -0.03328 1.54663 A23 1.64704 0.00004 0.00000 -0.00094 -0.00099 1.64605 A24 1.65011 0.00059 0.00000 0.01578 0.01532 1.66543 A25 1.69041 -0.00002 0.00000 -0.00974 -0.00929 1.68112 A26 2.12206 -0.00120 0.00000 -0.00826 -0.00831 2.11375 A27 2.09798 0.00074 0.00000 0.00636 0.00622 2.10420 A28 2.01998 0.00025 0.00000 0.00025 0.00048 2.02046 A29 2.06626 0.00123 0.00000 0.00336 0.00334 2.06960 A30 2.10409 -0.00068 0.00000 -0.00116 -0.00114 2.10295 A31 2.09665 -0.00042 0.00000 -0.00114 -0.00117 2.09547 A32 2.04935 0.00072 0.00000 0.00412 0.00360 2.05295 A33 2.10070 0.00013 0.00000 -0.00132 -0.00202 2.09868 A34 2.11973 -0.00072 0.00000 0.00133 0.00221 2.12194 A35 1.69943 0.00031 0.00000 0.03461 0.03474 1.73417 A36 1.69723 0.00008 0.00000 -0.03684 -0.03747 1.65976 A37 1.64950 0.00022 0.00000 0.00393 0.00421 1.65371 A38 2.05033 -0.00105 0.00000 0.00403 0.00413 2.05447 A39 2.10926 0.00093 0.00000 -0.00645 -0.00661 2.10265 A40 2.06009 -0.00010 0.00000 0.00134 0.00148 2.06157 A41 1.95662 0.00134 0.00000 0.00752 0.00653 1.96314 A42 1.95159 -0.00075 0.00000 -0.00889 -0.00848 1.94312 A43 1.86050 -0.00070 0.00000 0.00023 0.00038 1.86088 A44 1.93377 -0.00006 0.00000 -0.00229 -0.00205 1.93172 A45 1.89169 -0.00031 0.00000 0.00349 0.00381 1.89550 A46 1.86480 0.00043 0.00000 0.00012 -0.00003 1.86477 A47 1.97009 -0.00057 0.00000 0.00698 0.00609 1.97618 A48 1.90005 -0.00052 0.00000 -0.01137 -0.01071 1.88933 A49 1.91570 0.00104 0.00000 0.00028 -0.00029 1.91541 A50 1.90523 0.00018 0.00000 -0.00360 -0.00358 1.90165 A51 1.91572 -0.00005 0.00000 0.00578 0.00676 1.92248 A52 1.85328 -0.00006 0.00000 0.00141 0.00116 1.85444 A53 1.21982 0.00088 0.00000 -0.04233 -0.04277 1.17706 A54 1.83524 -0.00029 0.00000 -0.02955 -0.03016 1.80508 A55 1.60504 -0.00008 0.00000 -0.00125 -0.00149 1.60355 D1 3.09955 0.00015 0.00000 0.00277 0.00279 3.10234 D2 -0.03963 0.00005 0.00000 -0.02471 -0.02465 -0.06428 D3 -3.08714 -0.00025 0.00000 0.01910 0.01921 -3.06792 D4 0.01871 0.00002 0.00000 0.01381 0.01382 0.03253 D5 -1.53624 0.00159 0.00000 0.05192 0.05194 -1.48430 D6 0.04622 -0.00008 0.00000 0.02666 0.02661 0.07283 D7 1.97240 -0.00043 0.00000 0.02788 0.02765 2.00005 D8 -2.60503 -0.00075 0.00000 0.02515 0.02542 -2.57961 D9 -3.09233 -0.00020 0.00000 -0.00796 -0.00800 -3.10034 D10 -1.16616 -0.00055 0.00000 -0.00674 -0.00696 -1.17312 D11 0.53960 -0.00087 0.00000 -0.00947 -0.00919 0.53041 D12 -0.03342 0.00008 0.00000 -0.01761 -0.01761 -0.05103 D13 1.71399 0.00023 0.00000 -0.02734 -0.02697 1.68702 D14 -2.73287 -0.00041 0.00000 -0.03586 -0.03582 -2.76869 D15 -1.97783 -0.00012 0.00000 -0.03853 -0.03842 -2.01625 D16 -0.23042 0.00003 0.00000 -0.04826 -0.04778 -0.27820 D17 1.60590 -0.00061 0.00000 -0.05679 -0.05662 1.54928 D18 2.55674 0.00081 0.00000 -0.01628 -0.01628 2.54046 D19 -1.97903 0.00096 0.00000 -0.02601 -0.02564 -2.00467 D20 -0.14271 0.00032 0.00000 -0.03454 -0.03449 -0.17719 D21 -0.74567 -0.00140 0.00000 0.02954 0.02981 -0.71586 D22 -2.87863 -0.00028 0.00000 0.03582 0.03618 -2.84245 D23 1.36891 -0.00064 0.00000 0.03427 0.03449 1.40340 D24 1.21219 -0.00087 0.00000 0.03579 0.03605 1.24824 D25 -0.92077 0.00025 0.00000 0.04207 0.04242 -0.87834 D26 -2.95641 -0.00011 0.00000 0.04052 0.04073 -2.91568 D27 -2.82431 -0.00112 0.00000 0.03107 0.03100 -2.79331 D28 1.32591 0.00000 0.00000 0.03735 0.03738 1.36329 D29 -0.70973 -0.00036 0.00000 0.03580 0.03568 -0.67404 D30 -2.71232 0.00133 0.00000 0.00170 0.00174 -2.71059 D31 1.03477 0.00030 0.00000 -0.00020 -0.00008 1.03470 D32 0.01046 -0.00007 0.00000 0.00306 0.00304 0.01350 D33 3.10698 0.00025 0.00000 -0.00362 -0.00376 3.10323 D34 1.50682 0.00012 0.00000 -0.01861 -0.01791 1.48891 D35 -1.93853 0.00115 0.00000 0.01682 0.01755 -1.92098 D36 1.15799 0.00148 0.00000 0.01014 0.01075 1.16875 D37 2.73373 0.00061 0.00000 0.01829 0.01828 2.75202 D38 -0.45293 0.00094 0.00000 0.01161 0.01149 -0.44144 D39 -2.05309 0.00081 0.00000 -0.00338 -0.00267 -2.05576 D40 -0.80785 0.00069 0.00000 0.05940 0.05964 -0.74822 D41 1.26976 -0.00031 0.00000 0.06302 0.06248 1.33224 D42 -2.93595 -0.00035 0.00000 0.05920 0.05899 -2.87696 D43 1.10418 0.00145 0.00000 0.05917 0.05963 1.16382 D44 -3.10139 0.00046 0.00000 0.06279 0.06248 -3.03891 D45 -1.02391 0.00041 0.00000 0.05897 0.05898 -0.96493 D46 -3.05478 0.00081 0.00000 0.06392 0.06437 -2.99041 D47 -0.97717 -0.00019 0.00000 0.06754 0.06721 -0.90996 D48 1.10031 -0.00024 0.00000 0.06373 0.06372 1.16403 D49 1.81437 -0.00002 0.00000 0.01797 0.01773 1.83209 D50 -2.44089 0.00022 0.00000 0.01800 0.01788 -2.42301 D51 -0.09122 0.00084 0.00000 0.01921 0.01862 -0.07260 D52 -1.17781 -0.00073 0.00000 -0.01192 -0.01139 -1.18920 D53 1.77168 -0.00007 0.00000 -0.00583 -0.00539 1.76629 D54 0.53370 -0.00019 0.00000 0.00484 0.00471 0.53841 D55 -2.79999 0.00047 0.00000 0.01092 0.01071 -2.78928 D56 -2.93259 -0.00086 0.00000 -0.00111 -0.00102 -2.93361 D57 0.01691 -0.00020 0.00000 0.00498 0.00498 0.02188 D58 1.41309 0.00040 0.00000 -0.04798 -0.04827 1.36482 D59 -2.75167 -0.00011 0.00000 -0.05594 -0.05635 -2.80802 D60 -0.73000 0.00011 0.00000 -0.06053 -0.06112 -0.79112 D61 -0.29672 0.00017 0.00000 -0.05546 -0.05525 -0.35197 D62 1.82171 -0.00034 0.00000 -0.06343 -0.06334 1.75837 D63 -2.43981 -0.00012 0.00000 -0.06801 -0.06811 -2.50791 D64 -3.12725 0.00071 0.00000 -0.05093 -0.05090 3.10504 D65 -1.00883 0.00020 0.00000 -0.05890 -0.05898 -1.06780 D66 1.01284 0.00042 0.00000 -0.06348 -0.06375 0.94910 D67 -0.04833 -0.00017 0.00000 0.02617 0.02625 -0.02207 D68 2.92058 0.00058 0.00000 0.05270 0.05270 2.97328 D69 -2.99866 -0.00080 0.00000 0.02012 0.02027 -2.97839 D70 -0.02975 -0.00004 0.00000 0.04665 0.04672 0.01697 D71 1.13765 0.00071 0.00000 -0.02951 -0.02987 1.10778 D72 -0.64531 0.00071 0.00000 -0.00738 -0.00713 -0.65244 D73 2.87888 0.00139 0.00000 -0.00461 -0.00467 2.87421 D74 -1.82926 -0.00014 0.00000 -0.05608 -0.05625 -1.88551 D75 2.67097 -0.00015 0.00000 -0.03395 -0.03351 2.63745 D76 -0.08803 0.00053 0.00000 -0.03118 -0.03105 -0.11908 D77 -1.83395 0.00020 0.00000 -0.03946 -0.03975 -1.87370 D78 1.12789 0.00114 0.00000 -0.01158 -0.01212 1.11576 D79 -0.94897 -0.00094 0.00000 -0.06723 -0.06699 -1.01595 D80 1.23492 -0.00058 0.00000 -0.07137 -0.07127 1.16366 D81 -3.01623 -0.00088 0.00000 -0.07582 -0.07556 -3.09179 D82 0.83530 -0.00080 0.00000 -0.04697 -0.04704 0.78826 D83 3.01920 -0.00044 0.00000 -0.05111 -0.05132 2.96787 D84 -1.23196 -0.00073 0.00000 -0.05555 -0.05561 -1.28757 D85 -2.67789 -0.00122 0.00000 -0.05143 -0.05128 -2.72917 D86 -0.49400 -0.00086 0.00000 -0.05557 -0.05556 -0.54956 D87 1.53803 -0.00116 0.00000 -0.06002 -0.05985 1.47818 D88 -0.35038 0.00017 0.00000 0.07106 0.07141 -0.27897 D89 -2.46586 0.00108 0.00000 0.08342 0.08352 -2.38234 D90 1.79270 0.00107 0.00000 0.08054 0.08038 1.87308 D91 -2.54405 0.00020 0.00000 0.07885 0.07923 -2.46482 D92 1.62365 0.00111 0.00000 0.09122 0.09135 1.71500 D93 -0.40098 0.00110 0.00000 0.08833 0.08821 -0.31277 D94 1.69833 -0.00011 0.00000 0.07793 0.07816 1.77649 D95 -0.41716 0.00080 0.00000 0.09030 0.09028 -0.32688 D96 -2.44178 0.00080 0.00000 0.08741 0.08714 -2.35465 D97 0.30559 0.00030 0.00000 0.05296 0.05197 0.35756 D98 -1.86931 0.00035 0.00000 0.03998 0.03976 -1.82955 D99 2.35666 0.00019 0.00000 0.04046 0.03983 2.39649 D100 0.75216 0.00039 0.00000 -0.02973 -0.02923 0.72293 Item Value Threshold Converged? Maximum Force 0.011665 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.189164 0.001800 NO RMS Displacement 0.040671 0.001200 NO Predicted change in Energy=-2.123674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.203598 -7.128376 0.409638 2 8 0 -3.234255 -6.637717 -0.392805 3 8 0 0.797246 -7.110257 1.409031 4 6 0 -0.138226 -6.432162 1.015106 5 6 0 -0.435852 -4.967662 0.983433 6 6 0 -1.723068 -4.828586 0.443334 7 6 0 -2.198829 -6.187602 0.073105 8 6 0 -0.676264 -4.319499 3.078280 9 6 0 -1.390019 -5.440939 3.452687 10 6 0 -2.675984 -5.619737 2.933170 11 6 0 -3.168103 -4.641956 2.090889 12 6 0 -2.832130 -3.230396 2.401661 13 6 0 -1.364602 -3.045966 2.752883 14 1 0 0.398086 -4.238573 3.304163 15 1 0 -0.898109 -6.258701 3.999692 16 1 0 -3.205921 -6.570400 3.082571 17 1 0 -4.049437 -4.838982 1.461884 18 1 0 -3.127000 -2.548191 1.565275 19 1 0 -1.285100 -2.364999 3.644117 20 1 0 -0.828964 -2.529460 1.914716 21 1 0 -3.454868 -2.939972 3.294946 22 1 0 0.403518 -4.272852 0.893294 23 1 0 -2.129163 -3.928384 -0.021973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.237908 0.000000 3 O 2.236624 4.441048 0.000000 4 C 1.409370 3.407325 1.220695 0.000000 5 C 2.363760 3.537538 2.508461 1.494772 0.000000 6 C 2.357970 2.501154 3.534201 2.325964 1.402845 7 C 1.410247 1.221385 3.407705 2.278873 2.329172 8 C 3.910183 4.895497 3.570148 3.001586 2.205969 9 C 3.484587 4.429593 3.427430 2.913985 2.689171 10 C 3.288180 3.522792 4.075288 3.283172 3.040537 11 C 3.587223 3.186875 4.720321 3.679987 2.966099 12 C 4.670602 4.424994 5.404720 4.408056 3.282013 13 C 4.709861 5.127537 4.795621 3.998773 2.772444 14 H 4.392565 5.711161 3.463730 3.215469 2.571538 15 H 3.706501 4.989515 3.211059 3.084682 3.313349 16 H 3.386031 3.476144 4.372359 3.701929 3.827327 17 H 3.800967 2.709214 5.352739 4.246811 3.647392 18 H 5.100301 4.535395 6.019681 4.931601 3.665332 19 H 5.758321 6.192904 5.643513 4.976829 3.817632 20 H 4.853415 5.290355 4.887123 4.064172 2.639442 21 H 5.562009 5.226997 6.247273 5.328524 4.309185 22 H 3.312214 4.525487 2.910648 2.229561 1.093356 23 H 3.359005 2.949446 4.553675 3.362778 2.226712 6 7 8 9 10 6 C 0.000000 7 C 1.486723 0.000000 8 C 2.880610 3.852155 0.000000 9 C 3.089029 3.554329 1.381034 0.000000 10 C 2.780872 2.954678 2.389677 1.398418 0.000000 11 C 2.199408 2.720288 2.699664 2.377909 1.381186 12 C 2.760302 3.816845 2.508330 2.840922 2.452719 13 C 2.939430 4.212722 1.483772 2.495248 2.894222 14 H 3.609951 4.580657 1.100817 2.159875 3.390450 15 H 3.920901 4.137030 2.158406 1.099966 2.169466 16 H 3.492612 3.196507 3.386110 2.170293 1.098597 17 H 2.539595 2.678102 3.776361 3.376115 2.158851 18 H 2.903442 4.041459 3.381247 3.866189 3.392484 19 H 4.062768 5.310304 2.123893 3.083676 3.610169 20 H 2.872345 4.318572 2.140429 3.340186 3.741463 21 H 3.833755 4.743943 3.109771 3.247047 2.814015 22 H 2.243585 3.333345 2.437677 3.336419 3.931733 23 H 1.091691 2.262291 3.446079 3.861013 3.448560 11 12 13 14 15 11 C 0.000000 12 C 1.483900 0.000000 13 C 2.497607 1.520201 0.000000 14 H 3.788464 3.502174 2.198474 0.000000 15 H 3.377908 3.932527 3.477615 2.498959 0.000000 16 H 2.168815 3.429138 3.990086 4.298301 2.502852 17 H 1.100552 2.225436 3.477057 4.851282 4.288000 18 H 2.159124 1.118881 2.182715 4.278709 4.966108 19 H 3.338076 2.164697 1.124426 2.541449 3.929009 20 H 3.156779 2.177408 1.120808 2.521364 4.273071 21 H 2.104457 1.126990 2.162008 4.065919 4.248251 22 H 3.785096 3.719046 2.844216 2.411118 3.909927 23 H 2.460238 2.618273 3.010489 4.188841 4.808291 16 17 18 19 20 16 H 0.000000 17 H 2.517132 0.000000 18 H 4.299603 2.471701 0.000000 19 H 4.657284 4.303986 2.783476 0.000000 20 H 4.831460 3.988784 2.324528 1.796088 0.000000 21 H 3.645145 2.705526 1.803539 2.271653 2.994817 22 H 4.806216 4.524666 3.986297 3.749447 2.366797 23 H 4.216379 2.592001 2.328082 4.073921 2.719977 21 22 23 21 H 0.000000 22 H 4.736205 0.000000 23 H 3.706266 2.714930 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.182948 0.112603 0.191881 2 8 0 -1.774718 2.309416 0.067014 3 8 0 -2.074274 -2.120856 0.143537 4 6 0 -1.549126 -1.078743 -0.214675 5 6 0 -0.357543 -0.733793 -1.048632 6 6 0 -0.250611 0.664952 -1.041409 7 6 0 -1.405881 1.194946 -0.270176 8 6 0 1.421391 -1.398782 0.073635 9 6 0 0.941091 -0.967597 1.294555 10 6 0 0.812738 0.407328 1.515184 11 6 0 1.202529 1.258105 0.499352 12 6 0 2.398030 0.881981 -0.295171 13 6 0 2.388885 -0.583020 -0.701005 14 1 0 1.354525 -2.460060 -0.210997 15 1 0 0.504118 -1.683081 2.006638 16 1 0 0.289737 0.778176 2.407293 17 1 0 0.898123 2.315674 0.509420 18 1 0 2.513718 1.539915 -1.192742 19 1 0 3.416348 -1.011967 -0.543976 20 1 0 2.173084 -0.678796 -1.796663 21 1 0 3.293868 1.067131 0.363084 22 1 0 -0.074033 -1.419875 -1.851340 23 1 0 0.277024 1.271320 -1.780129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595844 0.8539305 0.6505968 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5433536194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.010389 -0.005009 -0.007444 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484630434150E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 8 -0.000254604 0.000671501 0.001523357 2 8 0.002347181 0.000355849 -0.002045709 3 8 -0.001556381 0.000965827 -0.000622574 4 6 0.000969456 -0.000118859 -0.001125527 5 6 -0.003078516 -0.002365653 -0.008940982 6 6 0.010327309 -0.002076681 -0.005172603 7 6 -0.003027333 -0.001637960 0.004222246 8 6 0.006666849 0.000652317 0.004854444 9 6 0.006909780 -0.003686965 0.004621627 10 6 -0.004285379 -0.006509451 0.000618117 11 6 -0.010827590 0.001738551 0.000394623 12 6 0.000370884 0.004237973 -0.000710364 13 6 0.000040737 0.004550142 -0.001699560 14 1 0.001090453 -0.000291007 0.001191219 15 1 0.000070593 -0.000935774 0.000934803 16 1 0.000254068 -0.002118953 -0.001723439 17 1 -0.002438753 0.001351958 0.000590262 18 1 0.000672342 0.000408354 -0.001361009 19 1 0.000084608 0.000131870 0.001083300 20 1 0.000750791 0.000861169 -0.001612451 21 1 -0.000942762 0.001241123 -0.000378992 22 1 -0.002583660 0.002966600 0.004435375 23 1 -0.001560071 -0.000391930 0.000923837 ------------------------------------------------------------------- Cartesian Forces: Max 0.010827590 RMS 0.003240889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009323120 RMS 0.001612335 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 --- -0.03069 -0.00233 0.01210 0.01539 0.01688 Eigenvalues --- 0.01957 0.02147 0.02293 0.02712 0.02867 Eigenvalues --- 0.03143 0.03303 0.03686 0.03800 0.03966 Eigenvalues --- 0.04781 0.05252 0.05408 0.05963 0.06294 Eigenvalues --- 0.06520 0.06849 0.07327 0.07600 0.08030 Eigenvalues --- 0.08490 0.08893 0.09606 0.09871 0.10117 Eigenvalues --- 0.11730 0.13079 0.13861 0.14025 0.15356 Eigenvalues --- 0.15861 0.18324 0.18541 0.20238 0.24556 Eigenvalues --- 0.24998 0.26627 0.28901 0.29725 0.30494 Eigenvalues --- 0.31214 0.31342 0.31431 0.31634 0.32234 Eigenvalues --- 0.32686 0.32691 0.32880 0.33055 0.33398 Eigenvalues --- 0.34052 0.35114 0.39136 0.41866 0.42849 Eigenvalues --- 0.49163 0.96254 0.967491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R12 R27 D38 1 0.39664 0.39544 0.25864 0.24805 0.16639 D86 D14 D87 D61 D17 1 0.14758 -0.14141 0.14077 0.14070 -0.13253 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00623 0.02232 0.00422 -0.03069 2 R2 0.00283 0.02641 0.00087 -0.00233 3 R3 0.00015 0.00761 -0.00011 0.01210 4 R4 0.00032 0.00586 0.00101 0.01539 5 R5 0.00481 0.02211 0.00059 0.01688 6 R6 0.06536 -0.08503 -0.00091 0.01957 7 R7 -0.13767 0.39664 0.00133 0.02147 8 R8 0.01446 -0.00060 0.00056 0.02293 9 R9 0.00990 0.01218 -0.00016 0.02712 10 R10 -0.14877 0.39544 0.00062 0.02867 11 R11 0.01129 -0.00507 -0.00030 0.03143 12 R12 0.42733 0.25864 0.00115 0.03303 13 R13 0.04403 -0.07033 -0.00059 0.03686 14 R14 0.01838 0.00588 0.00026 0.03800 15 R15 0.00658 0.00172 0.00124 0.03966 16 R16 -0.04002 0.10325 -0.00014 0.04781 17 R17 -0.00235 0.00826 -0.00069 0.05252 18 R18 0.04643 -0.06182 -0.00061 0.05408 19 R19 -0.00979 0.00823 -0.00026 0.05963 20 R20 0.01645 0.01256 -0.00038 0.06294 21 R21 0.00664 -0.00056 -0.00104 0.06520 22 R22 0.00337 0.02278 0.00165 0.06849 23 R23 -0.00058 0.00135 -0.00178 0.07327 24 R24 -0.00275 0.00386 -0.00002 0.07600 25 R25 -0.00176 0.00426 -0.00029 0.08030 26 R26 -0.01557 -0.00722 -0.00024 0.08490 27 R27 0.23771 0.24805 0.00195 0.08893 28 A1 0.01213 -0.00681 0.00112 0.09606 29 A2 -0.00044 0.00614 -0.00122 0.09871 30 A3 0.00355 -0.01715 -0.00161 0.10117 31 A4 -0.00333 0.01083 0.00096 0.11730 32 A5 -0.00971 0.01519 0.00520 0.13079 33 A6 0.05651 -0.00341 0.00159 0.13861 34 A7 -0.02740 -0.00183 -0.00039 0.14025 35 A8 0.00831 -0.02573 -0.00026 0.15356 36 A9 -0.04607 0.03600 -0.00080 0.15861 37 A10 0.08494 -0.05702 0.00027 0.18324 38 A11 -0.00654 0.02223 -0.00045 0.18541 39 A12 -0.01310 0.00816 -0.00009 0.20238 40 A13 -0.04532 0.01300 0.00270 0.24556 41 A14 0.09256 -0.03001 -0.00019 0.24998 42 A15 -0.02273 0.00815 -0.00018 0.26627 43 A16 0.09153 -0.07365 -0.00234 0.28901 44 A17 0.00120 0.00641 0.00177 0.29725 45 A18 0.00024 -0.01694 0.00418 0.30494 46 A19 0.07770 -0.03395 0.00010 0.31214 47 A20 -0.00109 0.01253 -0.00048 0.31342 48 A21 0.04415 0.06886 -0.00001 0.31431 49 A22 -0.10127 -0.00800 -0.00029 0.31634 50 A23 0.07200 -0.06143 0.00096 0.32234 51 A24 0.06853 -0.02837 -0.00025 0.32686 52 A25 0.01256 -0.04884 -0.00037 0.32691 53 A26 -0.04062 0.00562 0.00299 0.32880 54 A27 -0.01150 0.02541 -0.00036 0.33055 55 A28 0.00293 0.01331 0.00679 0.33398 56 A29 -0.01591 0.02549 0.00086 0.34052 57 A30 -0.00443 0.00674 -0.00318 0.35114 58 A31 0.02360 -0.02897 -0.01443 0.39136 59 A32 -0.01327 0.01219 0.00087 0.41866 60 A33 0.01807 -0.03840 0.00517 0.42849 61 A34 -0.00336 0.03239 0.00745 0.49163 62 A35 0.07795 -0.05203 -0.00148 0.96254 63 A36 0.05398 -0.01767 -0.00177 0.96749 64 A37 0.01934 -0.06025 0.000001000.00000 65 A38 -0.04177 0.00207 0.000001000.00000 66 A39 -0.01330 0.02453 0.000001000.00000 67 A40 -0.00219 0.02324 0.000001000.00000 68 A41 -0.01554 0.01033 0.000001000.00000 69 A42 -0.00445 0.01806 0.000001000.00000 70 A43 0.01110 -0.01985 0.000001000.00000 71 A44 0.00381 0.00875 0.000001000.00000 72 A45 0.00393 -0.01629 0.000001000.00000 73 A46 0.00263 -0.00397 0.000001000.00000 74 A47 -0.00735 0.01833 0.000001000.00000 75 A48 0.00133 -0.01670 0.000001000.00000 76 A49 -0.00524 0.01915 0.000001000.00000 77 A50 0.00331 -0.01589 0.000001000.00000 78 A51 0.00578 0.00150 0.000001000.00000 79 A52 0.00280 -0.00883 0.000001000.00000 80 A53 -0.05349 -0.01238 0.000001000.00000 81 A54 -0.03442 0.01617 0.000001000.00000 82 A55 -0.01235 -0.02925 0.000001000.00000 83 D1 0.00441 -0.03110 0.000001000.00000 84 D2 -0.00271 -0.03677 0.000001000.00000 85 D3 -0.00842 -0.02406 0.000001000.00000 86 D4 -0.00132 0.01710 0.000001000.00000 87 D5 0.07922 0.03569 0.000001000.00000 88 D6 0.00444 0.04524 0.000001000.00000 89 D7 0.03412 0.02126 0.000001000.00000 90 D8 0.15805 -0.04953 0.000001000.00000 91 D9 -0.00445 0.03785 0.000001000.00000 92 D10 0.02523 0.01387 0.000001000.00000 93 D11 0.14916 -0.05692 0.000001000.00000 94 D12 -0.00518 -0.03421 0.000001000.00000 95 D13 0.09108 -0.05592 0.000001000.00000 96 D14 0.17898 -0.14141 0.000001000.00000 97 D15 -0.06792 -0.02533 0.000001000.00000 98 D16 0.02833 -0.04705 0.000001000.00000 99 D17 0.11624 -0.13253 0.000001000.00000 100 D18 -0.16940 0.05739 0.000001000.00000 101 D19 -0.07314 0.03567 0.000001000.00000 102 D20 0.01476 -0.04981 0.000001000.00000 103 D21 -0.05226 0.05084 0.000001000.00000 104 D22 -0.03256 0.05906 0.000001000.00000 105 D23 -0.04935 0.05829 0.000001000.00000 106 D24 -0.03754 0.05543 0.000001000.00000 107 D25 -0.01784 0.06365 0.000001000.00000 108 D26 -0.03463 0.06288 0.000001000.00000 109 D27 -0.05948 0.07218 0.000001000.00000 110 D28 -0.03977 0.08041 0.000001000.00000 111 D29 -0.05656 0.07963 0.000001000.00000 112 D30 -0.03846 0.03274 0.000001000.00000 113 D31 0.13812 -0.07408 0.000001000.00000 114 D32 0.00429 0.01183 0.000001000.00000 115 D33 0.01334 0.06325 0.000001000.00000 116 D34 0.05140 -0.02593 0.000001000.00000 117 D35 -0.01355 0.00989 0.000001000.00000 118 D36 -0.00450 0.06131 0.000001000.00000 119 D37 -0.17770 0.11497 0.000001000.00000 120 D38 -0.16865 0.16639 0.000001000.00000 121 D39 -0.13059 0.07722 0.000001000.00000 122 D40 -0.01093 0.05304 0.000001000.00000 123 D41 -0.02600 0.04085 0.000001000.00000 124 D42 -0.01760 0.05298 0.000001000.00000 125 D43 0.01501 0.06689 0.000001000.00000 126 D44 -0.00007 0.05469 0.000001000.00000 127 D45 0.00833 0.06683 0.000001000.00000 128 D46 0.00198 0.06896 0.000001000.00000 129 D47 -0.01310 0.05677 0.000001000.00000 130 D48 -0.00470 0.06890 0.000001000.00000 131 D49 -0.07106 0.09516 0.000001000.00000 132 D50 -0.07188 0.09645 0.000001000.00000 133 D51 -0.07678 0.10958 0.000001000.00000 134 D52 0.02896 -0.04313 0.000001000.00000 135 D53 0.05131 -0.02641 0.000001000.00000 136 D54 0.14772 -0.11392 0.000001000.00000 137 D55 0.17008 -0.09720 0.000001000.00000 138 D56 -0.02785 0.04733 0.000001000.00000 139 D57 -0.00550 0.06404 0.000001000.00000 140 D58 -0.06379 0.05140 0.000001000.00000 141 D59 -0.06339 0.03143 0.000001000.00000 142 D60 -0.06213 0.02193 0.000001000.00000 143 D61 -0.18418 0.14070 0.000001000.00000 144 D62 -0.18378 0.12073 0.000001000.00000 145 D63 -0.18252 0.11123 0.000001000.00000 146 D64 -0.01448 -0.01550 0.000001000.00000 147 D65 -0.01407 -0.03547 0.000001000.00000 148 D66 -0.01281 -0.04497 0.000001000.00000 149 D67 0.01940 0.00593 0.000001000.00000 150 D68 0.03000 0.05547 0.000001000.00000 151 D69 0.00019 -0.01459 0.000001000.00000 152 D70 0.01079 0.03495 0.000001000.00000 153 D71 -0.03888 0.01452 0.000001000.00000 154 D72 -0.13449 0.06395 0.000001000.00000 155 D73 0.02975 -0.08339 0.000001000.00000 156 D74 -0.05152 -0.02941 0.000001000.00000 157 D75 -0.14713 0.02002 0.000001000.00000 158 D76 0.01711 -0.12732 0.000001000.00000 159 D77 -0.03313 -0.00130 0.000001000.00000 160 D78 -0.02284 0.04819 0.000001000.00000 161 D79 -0.02842 0.03912 0.000001000.00000 162 D80 -0.03871 0.07264 0.000001000.00000 163 D81 -0.03145 0.06583 0.000001000.00000 164 D82 0.08248 -0.03019 0.000001000.00000 165 D83 0.07219 0.00333 0.000001000.00000 166 D84 0.07945 -0.00348 0.000001000.00000 167 D85 -0.08005 0.11406 0.000001000.00000 168 D86 -0.09034 0.14758 0.000001000.00000 169 D87 -0.08308 0.14077 0.000001000.00000 170 D88 0.06733 -0.06901 0.000001000.00000 171 D89 0.06810 -0.04864 0.000001000.00000 172 D90 0.05956 -0.02966 0.000001000.00000 173 D91 0.08198 -0.10740 0.000001000.00000 174 D92 0.08276 -0.08703 0.000001000.00000 175 D93 0.07422 -0.06805 0.000001000.00000 176 D94 0.07429 -0.09789 0.000001000.00000 177 D95 0.07506 -0.07752 0.000001000.00000 178 D96 0.06652 -0.05854 0.000001000.00000 179 D97 0.05140 -0.00239 0.000001000.00000 180 D98 0.06040 -0.04028 0.000001000.00000 181 D99 0.05185 -0.01718 0.000001000.00000 182 D100 -0.16282 0.12464 0.000001000.00000 RFO step: Lambda0=5.707577331D-04 Lambda=-2.96374864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.04937774 RMS(Int)= 0.00233674 Iteration 2 RMS(Cart)= 0.00272366 RMS(Int)= 0.00061083 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00061082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66332 -0.00085 0.00000 -0.01087 -0.01062 2.65270 R2 2.66498 -0.00102 0.00000 -0.01245 -0.01240 2.65258 R3 2.30808 -0.00134 0.00000 -0.00530 -0.00530 2.30279 R4 2.30678 -0.00193 0.00000 -0.00523 -0.00523 2.30155 R5 2.82471 -0.00069 0.00000 -0.01326 -0.01316 2.81155 R6 2.65099 -0.00271 0.00000 0.00098 0.00047 2.65146 R7 4.16868 0.00354 0.00000 -0.04869 -0.04793 4.12074 R8 2.06614 0.00017 0.00000 -0.00108 -0.00174 2.06441 R9 2.80950 0.00072 0.00000 -0.00747 -0.00790 2.80160 R10 4.15628 0.00504 0.00000 -0.04047 -0.04109 4.11519 R11 2.06300 -0.00014 0.00000 -0.00040 -0.00040 2.06259 R12 6.04052 0.00114 0.00000 0.22462 0.22461 6.26513 R13 2.60978 0.00560 0.00000 0.03882 0.03877 2.64855 R14 2.80392 0.00756 0.00000 0.03430 0.03369 2.83761 R15 2.08024 0.00129 0.00000 0.00545 0.00545 2.08569 R16 2.64263 0.00932 0.00000 0.01354 0.01359 2.65622 R17 2.07863 0.00119 0.00000 0.00345 0.00345 2.08208 R18 2.61006 0.00817 0.00000 0.05459 0.05464 2.66471 R19 2.07605 0.00058 0.00000 0.00722 0.00743 2.08348 R20 2.80416 0.00630 0.00000 0.02127 0.02122 2.82538 R21 2.07974 0.00137 0.00000 0.00738 0.00738 2.08713 R22 2.87276 0.00390 0.00000 0.01236 0.01255 2.88531 R23 2.11438 0.00109 0.00000 0.00579 0.00579 2.12017 R24 2.12970 0.00054 0.00000 0.00109 0.00109 2.13080 R25 2.12486 0.00094 0.00000 0.00482 0.00482 2.12968 R26 2.11802 0.00126 0.00000 0.00285 0.00305 2.12107 R27 4.47260 -0.00094 0.00000 0.08767 0.08826 4.56086 A1 1.88225 -0.00033 0.00000 -0.00202 -0.00208 1.88017 A2 2.03032 -0.00045 0.00000 -0.00388 -0.00424 2.02608 A3 1.90114 0.00061 0.00000 0.00721 0.00686 1.90800 A4 2.35135 -0.00015 0.00000 -0.00206 -0.00243 2.34893 A5 1.86292 -0.00030 0.00000 -0.00482 -0.00489 1.85803 A6 1.86445 -0.00086 0.00000 0.01712 0.01732 1.88177 A7 2.06179 0.00091 0.00000 -0.00039 0.00021 2.06200 A8 1.80954 0.00214 0.00000 0.01592 0.01570 1.82524 A9 2.22645 -0.00035 0.00000 -0.00240 -0.00311 2.22334 A10 1.54603 -0.00173 0.00000 -0.01629 -0.01620 1.52982 A11 1.87432 0.00057 0.00000 -0.00162 -0.00130 1.87301 A12 1.89955 0.00111 0.00000 -0.00590 -0.00644 1.89311 A13 2.19836 -0.00036 0.00000 -0.00673 -0.00712 2.19124 A14 1.62468 -0.00059 0.00000 0.00230 0.00224 1.62692 A15 2.12773 0.00005 0.00000 0.00329 0.00333 2.13106 A16 1.57571 -0.00105 0.00000 0.01483 0.01529 1.59100 A17 2.03024 -0.00002 0.00000 -0.00388 -0.00355 2.02669 A18 1.90132 -0.00051 0.00000 0.00264 0.00225 1.90357 A19 1.48849 -0.00044 0.00000 -0.02357 -0.02301 1.46547 A20 2.35061 0.00060 0.00000 0.00152 0.00157 2.35218 A21 1.61873 -0.00001 0.00000 0.04484 0.04484 1.66357 A22 1.54663 0.00152 0.00000 -0.02291 -0.02340 1.52323 A23 1.64605 -0.00045 0.00000 0.00518 0.00561 1.65166 A24 1.66543 -0.00191 0.00000 0.00887 0.00761 1.67304 A25 1.68112 0.00148 0.00000 0.00384 0.00438 1.68549 A26 2.11375 0.00111 0.00000 -0.00406 -0.00448 2.10927 A27 2.10420 -0.00086 0.00000 -0.00135 -0.00131 2.10289 A28 2.02046 0.00004 0.00000 -0.00029 0.00000 2.02046 A29 2.06960 -0.00160 0.00000 -0.01008 -0.01089 2.05871 A30 2.10295 0.00109 0.00000 0.00454 0.00483 2.10778 A31 2.09547 0.00046 0.00000 0.00708 0.00759 2.10306 A32 2.05295 -0.00005 0.00000 0.00276 0.00158 2.05453 A33 2.09868 0.00006 0.00000 0.00397 0.00381 2.10249 A34 2.12194 -0.00007 0.00000 -0.00917 -0.00799 2.11395 A35 1.73417 -0.00190 0.00000 0.04026 0.04041 1.77458 A36 1.65976 -0.00101 0.00000 -0.05807 -0.05903 1.60073 A37 1.65371 0.00149 0.00000 0.03109 0.03117 1.68487 A38 2.05447 0.00107 0.00000 0.01306 0.01319 2.06765 A39 2.10265 -0.00008 0.00000 -0.00693 -0.00800 2.09464 A40 2.06157 -0.00046 0.00000 -0.01208 -0.01103 2.05054 A41 1.96314 -0.00006 0.00000 0.00607 0.00315 1.96630 A42 1.94312 0.00015 0.00000 -0.00877 -0.00796 1.93516 A43 1.86088 0.00021 0.00000 0.00705 0.00791 1.86878 A44 1.93172 -0.00024 0.00000 -0.00665 -0.00559 1.92613 A45 1.89550 0.00009 0.00000 0.00778 0.00833 1.90384 A46 1.86477 -0.00015 0.00000 -0.00501 -0.00541 1.85936 A47 1.97618 0.00111 0.00000 0.01386 0.01147 1.98765 A48 1.88933 -0.00050 0.00000 -0.00501 -0.00377 1.88557 A49 1.91541 0.00001 0.00000 -0.00341 -0.00387 1.91154 A50 1.90165 0.00004 0.00000 -0.00024 0.00008 1.90172 A51 1.92248 -0.00098 0.00000 -0.00646 -0.00448 1.91800 A52 1.85444 0.00029 0.00000 0.00049 -0.00010 1.85434 A53 1.17706 0.00028 0.00000 -0.04145 -0.04097 1.13609 A54 1.80508 -0.00036 0.00000 -0.05169 -0.05226 1.75282 A55 1.60355 0.00213 0.00000 0.02310 0.02216 1.62571 D1 3.10234 0.00030 0.00000 -0.01403 -0.01395 3.08840 D2 -0.06428 0.00040 0.00000 0.02857 0.02873 -0.03555 D3 -3.06792 -0.00139 0.00000 -0.03845 -0.03833 -3.10626 D4 0.03253 -0.00011 0.00000 -0.03245 -0.03249 0.00004 D5 -1.48430 -0.00162 0.00000 0.00035 0.00078 -1.48353 D6 0.07283 -0.00056 0.00000 -0.01391 -0.01407 0.05876 D7 2.00005 0.00137 0.00000 0.00943 0.00919 2.00924 D8 -2.57961 -0.00085 0.00000 -0.00026 -0.00009 -2.57970 D9 -3.10034 -0.00044 0.00000 0.03983 0.03976 -3.06058 D10 -1.17312 0.00149 0.00000 0.06316 0.06302 -1.11009 D11 0.53041 -0.00073 0.00000 0.05348 0.05374 0.58415 D12 -0.05103 0.00050 0.00000 -0.00561 -0.00552 -0.05655 D13 1.68702 0.00048 0.00000 -0.00588 -0.00594 1.68108 D14 -2.76869 -0.00020 0.00000 0.00553 0.00540 -2.76330 D15 -2.01625 0.00066 0.00000 -0.02961 -0.02973 -2.04598 D16 -0.27820 0.00064 0.00000 -0.02989 -0.03015 -0.30834 D17 1.54928 -0.00004 0.00000 -0.01848 -0.01881 1.53047 D18 2.54046 0.00130 0.00000 -0.02033 -0.02006 2.52040 D19 -2.00467 0.00128 0.00000 -0.02061 -0.02048 -2.02515 D20 -0.17719 0.00060 0.00000 -0.00919 -0.00915 -0.18634 D21 -0.71586 0.00056 0.00000 0.01824 0.01795 -0.69792 D22 -2.84245 -0.00022 0.00000 0.02023 0.02041 -2.82204 D23 1.40340 -0.00017 0.00000 0.01838 0.01833 1.42173 D24 1.24824 0.00081 0.00000 0.02635 0.02643 1.27467 D25 -0.87834 0.00004 0.00000 0.02833 0.02889 -0.84945 D26 -2.91568 0.00008 0.00000 0.02648 0.02681 -2.88887 D27 -2.79331 0.00029 0.00000 0.02168 0.02087 -2.77244 D28 1.36329 -0.00048 0.00000 0.02366 0.02333 1.38662 D29 -0.67404 -0.00044 0.00000 0.02181 0.02125 -0.65280 D30 -2.71059 0.00005 0.00000 -0.00672 -0.00655 -2.71714 D31 1.03470 -0.00045 0.00000 0.01069 0.01095 1.04564 D32 0.01350 -0.00025 0.00000 0.02369 0.02370 0.03720 D33 3.10323 0.00133 0.00000 0.03107 0.03092 3.13414 D34 1.48891 -0.00016 0.00000 -0.00936 -0.00908 1.47983 D35 -1.92098 -0.00132 0.00000 0.02943 0.02998 -1.89100 D36 1.16875 0.00027 0.00000 0.03681 0.03720 1.20595 D37 2.75202 0.00028 0.00000 0.01021 0.01021 2.76223 D38 -0.44144 0.00187 0.00000 0.01760 0.01743 -0.42401 D39 -2.05576 0.00037 0.00000 -0.02284 -0.02256 -2.07832 D40 -0.74822 -0.00128 0.00000 0.04510 0.04540 -0.70282 D41 1.33224 -0.00078 0.00000 0.05254 0.05143 1.38368 D42 -2.87696 -0.00117 0.00000 0.03652 0.03551 -2.84145 D43 1.16382 -0.00069 0.00000 0.04319 0.04370 1.20752 D44 -3.03891 -0.00019 0.00000 0.05062 0.04974 -2.98917 D45 -0.96493 -0.00059 0.00000 0.03460 0.03382 -0.93111 D46 -2.99041 -0.00073 0.00000 0.04756 0.04827 -2.94215 D47 -0.90996 -0.00023 0.00000 0.05500 0.05430 -0.85565 D48 1.16403 -0.00063 0.00000 0.03898 0.03838 1.20241 D49 1.83209 -0.00049 0.00000 -0.00616 -0.00623 1.82586 D50 -2.42301 -0.00051 0.00000 -0.01342 -0.01370 -2.43671 D51 -0.07260 0.00015 0.00000 -0.01229 -0.01276 -0.08536 D52 -1.18920 0.00130 0.00000 -0.01399 -0.01373 -1.20293 D53 1.76629 0.00104 0.00000 -0.00388 -0.00349 1.76281 D54 0.53841 -0.00105 0.00000 -0.00099 -0.00207 0.53635 D55 -2.78928 -0.00131 0.00000 0.00912 0.00818 -2.78110 D56 -2.93361 -0.00001 0.00000 -0.02143 -0.02207 -2.95568 D57 0.02188 -0.00027 0.00000 -0.01132 -0.01183 0.01006 D58 1.36482 -0.00108 0.00000 -0.08929 -0.08963 1.27519 D59 -2.80802 -0.00068 0.00000 -0.08420 -0.08480 -2.89282 D60 -0.79112 -0.00060 0.00000 -0.08823 -0.08905 -0.88017 D61 -0.35197 0.00044 0.00000 -0.10020 -0.10013 -0.45211 D62 1.75837 0.00084 0.00000 -0.09511 -0.09530 1.66307 D63 -2.50791 0.00092 0.00000 -0.09914 -0.09956 -2.60747 D64 3.10504 -0.00038 0.00000 -0.08054 -0.08084 3.02420 D65 -1.06780 0.00003 0.00000 -0.07545 -0.07601 -1.14381 D66 0.94910 0.00010 0.00000 -0.07948 -0.08026 0.86883 D67 -0.02207 -0.00053 0.00000 0.05917 0.05878 0.03670 D68 2.97328 -0.00100 0.00000 0.03993 0.03957 3.01285 D69 -2.97839 -0.00035 0.00000 0.04937 0.04886 -2.92953 D70 0.01697 -0.00082 0.00000 0.03013 0.02965 0.04662 D71 1.10778 -0.00013 0.00000 -0.06453 -0.06507 1.04271 D72 -0.65244 0.00184 0.00000 -0.02342 -0.02300 -0.67544 D73 2.87421 0.00043 0.00000 -0.00390 -0.00428 2.86993 D74 -1.88551 0.00033 0.00000 -0.04620 -0.04678 -1.93229 D75 2.63745 0.00230 0.00000 -0.00509 -0.00471 2.63274 D76 -0.11908 0.00089 0.00000 0.01443 0.01401 -0.10508 D77 -1.87370 0.00086 0.00000 -0.01061 -0.01122 -1.88493 D78 1.11576 0.00037 0.00000 -0.02956 -0.03024 1.08553 D79 -1.01595 0.00087 0.00000 -0.09512 -0.09483 -1.11078 D80 1.16366 0.00063 0.00000 -0.10611 -0.10596 1.05770 D81 -3.09179 0.00065 0.00000 -0.11259 -0.11203 3.07937 D82 0.78826 -0.00165 0.00000 -0.07858 -0.07912 0.70914 D83 2.96787 -0.00189 0.00000 -0.08957 -0.09025 2.87762 D84 -1.28757 -0.00187 0.00000 -0.09605 -0.09633 -1.38390 D85 -2.72917 -0.00020 0.00000 -0.09665 -0.09686 -2.82603 D86 -0.54956 -0.00044 0.00000 -0.10763 -0.10799 -0.65755 D87 1.47818 -0.00042 0.00000 -0.11412 -0.11407 1.36412 D88 -0.27897 0.00024 0.00000 0.12711 0.12737 -0.15161 D89 -2.38234 0.00013 0.00000 0.12461 0.12458 -2.25776 D90 1.87308 0.00031 0.00000 0.12778 0.12717 2.00025 D91 -2.46482 0.00027 0.00000 0.13925 0.13977 -2.32505 D92 1.71500 0.00016 0.00000 0.13674 0.13698 1.85198 D93 -0.31277 0.00034 0.00000 0.13992 0.13957 -0.17319 D94 1.77649 0.00053 0.00000 0.14448 0.14458 1.92107 D95 -0.32688 0.00042 0.00000 0.14197 0.14180 -0.18508 D96 -2.35465 0.00060 0.00000 0.14515 0.14439 -2.21026 D97 0.35756 0.00071 0.00000 0.06573 0.06341 0.42097 D98 -1.82955 -0.00002 0.00000 0.05499 0.05467 -1.77488 D99 2.39649 0.00028 0.00000 0.05837 0.05697 2.45347 D100 0.72293 0.00061 0.00000 -0.05842 -0.05761 0.66532 Item Value Threshold Converged? Maximum Force 0.009323 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.261879 0.001800 NO RMS Displacement 0.050142 0.001200 NO Predicted change in Energy=-1.740086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.233548 -7.105575 0.391584 2 8 0 -3.232045 -6.594081 -0.448548 3 8 0 0.750989 -7.113495 1.401004 4 6 0 -0.164935 -6.422206 0.992902 5 6 0 -0.453673 -4.962689 0.996455 6 6 0 -1.740911 -4.810828 0.459215 7 6 0 -2.211398 -6.156945 0.053581 8 6 0 -0.646926 -4.325803 3.073004 9 6 0 -1.349491 -5.469212 3.477188 10 6 0 -2.659129 -5.641997 2.996840 11 6 0 -3.162780 -4.674662 2.102980 12 6 0 -2.820176 -3.238692 2.339668 13 6 0 -1.369298 -3.043889 2.773544 14 1 0 0.433589 -4.231176 3.277184 15 1 0 -0.837863 -6.285377 4.012028 16 1 0 -3.205353 -6.580445 3.187960 17 1 0 -4.066312 -4.891449 1.505932 18 1 0 -3.042253 -2.619607 1.430727 19 1 0 -1.347339 -2.405861 3.702262 20 1 0 -0.808797 -2.472474 1.986684 21 1 0 -3.502384 -2.865855 3.156366 22 1 0 0.387277 -4.270833 0.909511 23 1 0 -2.137886 -3.898217 0.011023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.227429 0.000000 3 O 2.226517 4.422126 0.000000 4 C 1.403748 3.393300 1.217927 0.000000 5 C 2.359244 3.531123 2.498167 1.487807 0.000000 6 C 2.351138 2.495497 3.521194 2.316259 1.403093 7 C 1.403686 1.218582 3.392090 2.267311 2.324835 8 C 3.906568 4.922323 3.538500 2.992331 2.180603 9 C 3.494578 4.496749 3.380270 2.912567 2.685721 10 C 3.310846 3.620138 4.042388 3.293250 3.054020 11 C 3.544030 3.193628 4.664576 3.643248 2.940514 12 C 4.611421 4.382057 5.352421 4.358766 3.221292 13 C 4.710568 5.143498 4.789695 4.004272 2.770958 14 H 4.400932 5.735963 3.453774 3.221302 2.554226 15 H 3.733217 5.071898 3.166651 3.096236 3.315236 16 H 3.461718 3.636632 4.373785 3.753326 3.871896 17 H 3.764130 2.723041 5.306118 4.222221 3.649083 18 H 4.947236 4.400471 5.880867 4.788570 3.518434 19 H 5.749856 6.190520 5.644519 4.986957 3.828499 20 H 4.918371 5.365644 4.931027 4.123413 2.703301 21 H 5.546788 5.193087 6.262182 5.335426 4.284457 22 H 3.306219 4.510133 2.907677 2.222678 1.092438 23 H 3.354072 2.945517 4.540447 3.350692 2.222780 6 7 8 9 10 6 C 0.000000 7 C 1.482541 0.000000 8 C 2.874709 3.862327 0.000000 9 C 3.113654 3.596797 1.401552 0.000000 10 C 2.823740 3.021326 2.405645 1.405610 0.000000 11 C 2.177664 2.702282 2.718855 2.409933 1.410102 12 C 2.678158 3.756728 2.538229 2.903805 2.496735 13 C 2.935352 4.218821 1.501599 2.525411 2.909242 14 H 3.606300 4.593056 1.103701 2.179933 3.410852 15 H 3.951237 4.191945 2.181320 1.101791 2.182099 16 H 3.566817 3.315363 3.412063 2.182364 1.102530 17 H 2.551393 2.674231 3.803665 3.405991 2.183184 18 H 2.727413 3.885822 3.368348 3.895343 3.425542 19 H 4.056615 5.303782 2.138392 3.071609 3.562441 20 H 2.944469 4.390843 2.154326 3.390338 3.806576 21 H 3.763022 4.703742 3.208121 3.393426 2.905768 22 H 2.241326 3.323123 2.398604 3.323468 3.939241 23 H 1.091478 2.260325 3.432422 3.886373 3.496794 11 12 13 14 15 11 C 0.000000 12 C 1.495128 0.000000 13 C 2.515086 1.526841 0.000000 14 H 3.809108 3.528589 2.216687 0.000000 15 H 3.412346 4.001080 3.510486 2.525139 0.000000 16 H 2.193399 3.469189 4.006253 4.332311 2.524116 17 H 1.104460 2.231496 3.506309 4.880819 4.318152 18 H 2.165573 1.121944 2.186767 4.253003 4.996031 19 H 3.316774 2.172445 1.126978 2.585376 3.925069 20 H 3.225585 2.181131 1.122420 2.510368 4.317534 21 H 2.120551 1.127568 2.174467 4.167803 4.418706 22 H 3.767008 3.660385 2.839994 2.368458 3.896790 23 H 2.455516 2.514574 2.992011 4.170270 4.837007 16 17 18 19 20 16 H 0.000000 17 H 2.534398 0.000000 18 H 4.336209 2.493114 0.000000 19 H 4.598246 4.288918 2.842233 0.000000 20 H 4.905300 4.085825 2.306309 1.799354 0.000000 21 H 3.726580 2.673008 1.802828 2.270202 2.962823 22 H 4.840726 4.536004 3.841860 3.779745 2.413501 23 H 4.292640 2.634405 2.113831 4.059229 2.775330 21 22 23 21 H 0.000000 22 H 4.706568 0.000000 23 H 3.580615 2.706025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.171864 0.073642 0.191802 2 8 0 -1.842097 2.273639 0.079092 3 8 0 -2.008709 -2.145260 0.106749 4 6 0 -1.518548 -1.088312 -0.248143 5 6 0 -0.326391 -0.707971 -1.052924 6 6 0 -0.248801 0.692349 -1.011062 7 6 0 -1.427642 1.177168 -0.253954 8 6 0 1.446737 -1.388216 0.018671 9 6 0 0.958320 -1.032193 1.283204 10 6 0 0.824059 0.335906 1.576491 11 6 0 1.147538 1.259161 0.560937 12 6 0 2.322856 0.970263 -0.316888 13 6 0 2.415564 -0.502165 -0.710086 14 1 0 1.405846 -2.437083 -0.322446 15 1 0 0.535590 -1.792984 1.958808 16 1 0 0.332649 0.662308 2.507915 17 1 0 0.821036 2.310828 0.645918 18 1 0 2.306973 1.618515 -1.232462 19 1 0 3.457653 -0.873627 -0.495271 20 1 0 2.264937 -0.612117 -1.816905 21 1 0 3.246990 1.255955 0.262565 22 1 0 -0.027549 -1.364660 -1.873213 23 1 0 0.275089 1.320758 -1.733534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492046 0.8573308 0.6544430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3908744093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.013320 0.000004 -0.011762 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.471881852039E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000953382 -0.005413613 -0.000942852 2 8 -0.005286087 -0.001896653 -0.004735683 3 8 0.006285227 -0.003536657 0.000820231 4 6 0.001167215 -0.000766518 0.004682053 5 6 0.003160710 0.004418193 -0.000972400 6 6 -0.000665044 0.001101174 -0.002046204 7 6 -0.003854102 0.001439145 0.002377158 8 6 -0.007740977 -0.004434336 -0.000402884 9 6 -0.004128185 0.010920880 -0.006993264 10 6 0.002982667 0.011755345 -0.010695037 11 6 0.005609484 -0.006136365 0.013107614 12 6 0.001637263 -0.004750156 0.003068363 13 6 0.001704980 -0.006707118 0.001476773 14 1 -0.002124398 -0.000440717 0.001214674 15 1 -0.001107957 0.001616811 0.000094069 16 1 0.001714758 0.001735931 -0.002179947 17 1 0.000797736 0.001237072 0.002576911 18 1 0.000342978 -0.000359496 0.000698425 19 1 0.000082295 -0.001740704 -0.000552462 20 1 0.000195128 -0.000806627 -0.000407889 21 1 0.000651029 0.000119657 -0.000733108 22 1 -0.001353311 0.003494701 0.002131593 23 1 -0.001024791 -0.000849947 -0.001586133 ------------------------------------------------------------------- Cartesian Forces: Max 0.013107614 RMS 0.004048485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017155290 RMS 0.002479909 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 --- -0.03119 -0.00066 0.01238 0.01543 0.01686 Eigenvalues --- 0.01949 0.02165 0.02312 0.02727 0.02866 Eigenvalues --- 0.03137 0.03305 0.03713 0.03779 0.03922 Eigenvalues --- 0.04805 0.05300 0.05391 0.05870 0.06337 Eigenvalues --- 0.06511 0.06853 0.07300 0.07575 0.08021 Eigenvalues --- 0.08535 0.08916 0.09473 0.09891 0.10155 Eigenvalues --- 0.11751 0.13146 0.13696 0.14073 0.15369 Eigenvalues --- 0.15893 0.18268 0.18682 0.20315 0.24475 Eigenvalues --- 0.25005 0.26708 0.29006 0.29903 0.30462 Eigenvalues --- 0.31240 0.31352 0.31431 0.31701 0.32329 Eigenvalues --- 0.32686 0.32692 0.32949 0.33135 0.33489 Eigenvalues --- 0.34058 0.35361 0.40365 0.41892 0.42904 Eigenvalues --- 0.49206 0.96278 0.968421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R12 R27 D38 1 0.39473 0.38979 0.24040 0.23490 0.16249 D86 D87 D61 D14 D17 1 0.15695 0.15001 0.14652 -0.13925 -0.13042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00733 0.01880 -0.00036 -0.03119 2 R2 0.00417 0.02217 0.00007 -0.00066 3 R3 0.00078 0.00587 -0.00136 0.01238 4 R4 0.00098 0.00394 0.00057 0.01543 5 R5 0.00763 0.01742 -0.00042 0.01686 6 R6 0.06955 -0.08810 0.00044 0.01949 7 R7 -0.16763 0.39473 0.00003 0.02165 8 R8 0.01416 -0.00146 0.00000 0.02312 9 R9 0.01154 0.00981 0.00079 0.02727 10 R10 -0.18074 0.38979 0.00120 0.02866 11 R11 0.01262 -0.00533 0.00022 0.03137 12 R12 0.37137 0.24040 0.00121 0.03305 13 R13 0.04303 -0.06249 0.00198 0.03713 14 R14 0.01617 0.01380 0.00099 0.03779 15 R15 0.00652 0.00294 0.00129 0.03922 16 R16 -0.04298 0.10764 -0.00026 0.04805 17 R17 -0.00314 0.00931 -0.00195 0.05300 18 R18 0.04534 -0.05062 0.00036 0.05391 19 R19 -0.00898 0.00911 -0.00052 0.05870 20 R20 0.01540 0.01516 -0.00009 0.06337 21 R21 0.00632 0.00086 -0.00031 0.06511 22 R22 0.00164 0.02582 -0.00019 0.06853 23 R23 -0.00134 0.00164 -0.00061 0.07300 24 R24 -0.00326 0.00439 0.00049 0.07575 25 R25 -0.00271 0.00505 0.00083 0.08021 26 R26 -0.01459 -0.00626 -0.00055 0.08535 27 R27 0.20572 0.23490 0.00085 0.08916 28 A1 0.01300 -0.00784 -0.00354 0.09473 29 A2 0.00012 0.00507 -0.00055 0.09891 30 A3 0.00386 -0.01536 -0.00047 0.10155 31 A4 -0.00370 0.01039 0.00013 0.11751 32 A5 -0.01092 0.01497 0.00365 0.13146 33 A6 0.05396 -0.00318 0.00194 0.13696 34 A7 -0.02824 -0.00244 0.00038 0.14073 35 A8 0.00994 -0.02616 0.00093 0.15369 36 A9 -0.05060 0.03704 0.00033 0.15893 37 A10 0.09235 -0.05489 -0.00103 0.18268 38 A11 -0.00610 0.02156 -0.00213 0.18682 39 A12 -0.00886 0.01026 -0.00311 0.20315 40 A13 -0.04856 0.01388 0.00001 0.24475 41 A14 0.09708 -0.03156 0.00047 0.25005 42 A15 -0.02663 0.00974 0.00257 0.26708 43 A16 0.09294 -0.07514 0.00378 0.29006 44 A17 0.00148 0.00541 -0.00034 0.29903 45 A18 -0.00009 -0.01588 -0.00496 0.30462 46 A19 0.08872 -0.03253 -0.00045 0.31240 47 A20 -0.00102 0.01213 0.00046 0.31352 48 A21 0.03627 0.06006 0.00044 0.31431 49 A22 -0.09994 -0.00185 0.00122 0.31701 50 A23 0.07397 -0.06163 -0.00014 0.32329 51 A24 0.06847 -0.03186 0.00007 0.32686 52 A25 0.02104 -0.04804 0.00035 0.32692 53 A26 -0.04489 0.01032 -0.00159 0.32949 54 A27 -0.01299 0.02454 -0.00203 0.33135 55 A28 0.00222 0.01317 -0.00664 0.33489 56 A29 -0.01579 0.02490 -0.00153 0.34058 57 A30 -0.00539 0.00669 0.01072 0.35361 58 A31 0.02516 -0.02882 0.02572 0.40365 59 A32 -0.01477 0.01087 0.00570 0.41892 60 A33 0.01911 -0.03653 -0.00282 0.42904 61 A34 -0.00139 0.03211 -0.00515 0.49206 62 A35 0.07102 -0.05430 0.00414 0.96278 63 A36 0.06330 -0.01481 0.00955 0.96842 64 A37 0.02461 -0.06190 0.000001000.00000 65 A38 -0.04394 0.00269 0.000001000.00000 66 A39 -0.01764 0.02716 0.000001000.00000 67 A40 -0.00127 0.02255 0.000001000.00000 68 A41 -0.01661 0.01251 0.000001000.00000 69 A42 -0.00489 0.01854 0.000001000.00000 70 A43 0.01143 -0.02301 0.000001000.00000 71 A44 0.00515 0.00924 0.000001000.00000 72 A45 0.00264 -0.01700 0.000001000.00000 73 A46 0.00373 -0.00295 0.000001000.00000 74 A47 -0.01307 0.02108 0.000001000.00000 75 A48 0.00351 -0.01510 0.000001000.00000 76 A49 -0.00397 0.01734 0.000001000.00000 77 A50 0.00416 -0.01537 0.000001000.00000 78 A51 0.00824 -0.00059 0.000001000.00000 79 A52 0.00212 -0.01003 0.000001000.00000 80 A53 -0.05070 -0.01217 0.000001000.00000 81 A54 -0.03254 0.02068 0.000001000.00000 82 A55 -0.01342 -0.03077 0.000001000.00000 83 D1 0.00775 -0.03291 0.000001000.00000 84 D2 -0.00536 -0.03775 0.000001000.00000 85 D3 -0.00553 -0.01970 0.000001000.00000 86 D4 0.00293 0.01974 0.000001000.00000 87 D5 0.07794 0.03114 0.000001000.00000 88 D6 0.00450 0.04383 0.000001000.00000 89 D7 0.03486 0.01950 0.000001000.00000 90 D8 0.16584 -0.04912 0.000001000.00000 91 D9 -0.01213 0.03791 0.000001000.00000 92 D10 0.01823 0.01358 0.000001000.00000 93 D11 0.14921 -0.05505 0.000001000.00000 94 D12 -0.00250 -0.03135 0.000001000.00000 95 D13 0.10036 -0.05438 0.000001000.00000 96 D14 0.19151 -0.13925 0.000001000.00000 97 D15 -0.06290 -0.02252 0.000001000.00000 98 D16 0.03996 -0.04555 0.000001000.00000 99 D17 0.13111 -0.13042 0.000001000.00000 100 D18 -0.17326 0.05688 0.000001000.00000 101 D19 -0.07040 0.03385 0.000001000.00000 102 D20 0.02075 -0.05102 0.000001000.00000 103 D21 -0.06560 0.05307 0.000001000.00000 104 D22 -0.04340 0.05813 0.000001000.00000 105 D23 -0.06171 0.05878 0.000001000.00000 106 D24 -0.05076 0.05664 0.000001000.00000 107 D25 -0.02857 0.06170 0.000001000.00000 108 D26 -0.04688 0.06235 0.000001000.00000 109 D27 -0.07454 0.07497 0.000001000.00000 110 D28 -0.05235 0.08003 0.000001000.00000 111 D29 -0.07066 0.08067 0.000001000.00000 112 D30 -0.03722 0.02530 0.000001000.00000 113 D31 0.14721 -0.07848 0.000001000.00000 114 D32 -0.00027 0.00854 0.000001000.00000 115 D33 0.01051 0.05803 0.000001000.00000 116 D34 0.05853 -0.02519 0.000001000.00000 117 D35 -0.02413 0.00501 0.000001000.00000 118 D36 -0.01335 0.05449 0.000001000.00000 119 D37 -0.19303 0.11301 0.000001000.00000 120 D38 -0.18225 0.16249 0.000001000.00000 121 D39 -0.13423 0.07927 0.000001000.00000 122 D40 -0.02429 0.04980 0.000001000.00000 123 D41 -0.04277 0.04058 0.000001000.00000 124 D42 -0.03251 0.05536 0.000001000.00000 125 D43 0.00393 0.06287 0.000001000.00000 126 D44 -0.01455 0.05365 0.000001000.00000 127 D45 -0.00429 0.06843 0.000001000.00000 128 D46 -0.00967 0.06482 0.000001000.00000 129 D47 -0.02815 0.05560 0.000001000.00000 130 D48 -0.01789 0.07038 0.000001000.00000 131 D49 -0.08137 0.09665 0.000001000.00000 132 D50 -0.07788 0.09605 0.000001000.00000 133 D51 -0.08637 0.10959 0.000001000.00000 134 D52 0.03399 -0.03937 0.000001000.00000 135 D53 0.06193 -0.02466 0.000001000.00000 136 D54 0.15232 -0.11324 0.000001000.00000 137 D55 0.18026 -0.09852 0.000001000.00000 138 D56 -0.03366 0.05025 0.000001000.00000 139 D57 -0.00572 0.06497 0.000001000.00000 140 D58 -0.05789 0.05597 0.000001000.00000 141 D59 -0.05858 0.03930 0.000001000.00000 142 D60 -0.05624 0.02832 0.000001000.00000 143 D61 -0.17892 0.14652 0.000001000.00000 144 D62 -0.17960 0.12985 0.000001000.00000 145 D63 -0.17727 0.11888 0.000001000.00000 146 D64 0.00108 -0.01186 0.000001000.00000 147 D65 0.00039 -0.02853 0.000001000.00000 148 D66 0.00273 -0.03950 0.000001000.00000 149 D67 0.00862 0.00443 0.000001000.00000 150 D68 0.02828 0.05096 0.000001000.00000 151 D69 -0.01604 -0.01396 0.000001000.00000 152 D70 0.00362 0.03257 0.000001000.00000 153 D71 -0.03137 0.01761 0.000001000.00000 154 D72 -0.13406 0.06565 0.000001000.00000 155 D73 0.03826 -0.08282 0.000001000.00000 156 D74 -0.05320 -0.02238 0.000001000.00000 157 D75 -0.15589 0.02566 0.000001000.00000 158 D76 0.01643 -0.12281 0.000001000.00000 159 D77 -0.03540 0.00082 0.000001000.00000 160 D78 -0.01625 0.04663 0.000001000.00000 161 D79 -0.01688 0.04574 0.000001000.00000 162 D80 -0.02622 0.08140 0.000001000.00000 163 D81 -0.01780 0.07446 0.000001000.00000 164 D82 0.09327 -0.02465 0.000001000.00000 165 D83 0.08393 0.01101 0.000001000.00000 166 D84 0.09235 0.00407 0.000001000.00000 167 D85 -0.07817 0.12129 0.000001000.00000 168 D86 -0.08751 0.15695 0.000001000.00000 169 D87 -0.07909 0.15001 0.000001000.00000 170 D88 0.05315 -0.07424 0.000001000.00000 171 D89 0.05433 -0.05784 0.000001000.00000 172 D90 0.04480 -0.03669 0.000001000.00000 173 D91 0.06788 -0.11481 0.000001000.00000 174 D92 0.06906 -0.09841 0.000001000.00000 175 D93 0.05953 -0.07727 0.000001000.00000 176 D94 0.05885 -0.10653 0.000001000.00000 177 D95 0.06002 -0.09013 0.000001000.00000 178 D96 0.05050 -0.06898 0.000001000.00000 179 D97 0.03961 -0.00399 0.000001000.00000 180 D98 0.05328 -0.04257 0.000001000.00000 181 D99 0.04289 -0.01843 0.000001000.00000 182 D100 -0.16721 0.12866 0.000001000.00000 RFO step: Lambda0=4.190500409D-06 Lambda=-3.39354307D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.03540069 RMS(Int)= 0.00107385 Iteration 2 RMS(Cart)= 0.00121305 RMS(Int)= 0.00029994 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00029993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65270 0.00522 0.00000 0.01668 0.01682 2.66952 R2 2.65258 0.00696 0.00000 0.02009 0.02023 2.67281 R3 2.30279 0.00706 0.00000 0.00683 0.00683 2.30961 R4 2.30155 0.00701 0.00000 0.00827 0.00827 2.30982 R5 2.81155 0.00608 0.00000 0.02246 0.02242 2.83396 R6 2.65146 0.00383 0.00000 0.01058 0.01023 2.66169 R7 4.12074 -0.00090 0.00000 0.02034 0.02076 4.14151 R8 2.06441 0.00062 0.00000 0.00480 0.00436 2.06877 R9 2.80160 0.00394 0.00000 0.01215 0.01221 2.81381 R10 4.11519 0.00279 0.00000 0.03927 0.03922 4.15441 R11 2.06259 0.00031 0.00000 0.00115 0.00115 2.06374 R12 6.26513 -0.00327 0.00000 0.21103 0.21096 6.47609 R13 2.64855 -0.01259 0.00000 -0.03288 -0.03296 2.61559 R14 2.83761 -0.00971 0.00000 -0.02979 -0.02995 2.80766 R15 2.08569 -0.00189 0.00000 -0.00479 -0.00479 2.08090 R16 2.65622 -0.00752 0.00000 -0.01480 -0.01482 2.64139 R17 2.08208 -0.00167 0.00000 -0.00399 -0.00399 2.07809 R18 2.66471 -0.01716 0.00000 -0.04884 -0.04885 2.61586 R19 2.08348 0.00017 0.00000 -0.00310 -0.00316 2.08032 R20 2.82538 -0.00578 0.00000 -0.00798 -0.00803 2.81735 R21 2.08713 -0.00229 0.00000 -0.00547 -0.00547 2.08165 R22 2.88531 -0.00464 0.00000 -0.00799 -0.00781 2.87751 R23 2.12017 -0.00083 0.00000 -0.00018 -0.00018 2.11999 R24 2.13080 -0.00089 0.00000 -0.00220 -0.00220 2.12860 R25 2.12968 -0.00144 0.00000 -0.00243 -0.00243 2.12725 R26 2.12107 0.00020 0.00000 -0.00393 -0.00389 2.11718 R27 4.56086 -0.00104 0.00000 0.14813 0.14819 4.70904 A1 1.88017 0.00091 0.00000 0.00704 0.00719 1.88736 A2 2.02608 0.00112 0.00000 0.00566 0.00554 2.03161 A3 1.90800 -0.00148 0.00000 -0.00822 -0.00847 1.89953 A4 2.34893 0.00037 0.00000 0.00317 0.00304 2.35197 A5 1.85803 0.00075 0.00000 0.00145 0.00152 1.85956 A6 1.88177 0.00012 0.00000 -0.00360 -0.00364 1.87814 A7 2.06200 -0.00024 0.00000 0.00513 0.00538 2.06738 A8 1.82524 -0.00109 0.00000 0.00090 0.00086 1.82610 A9 2.22334 -0.00006 0.00000 0.00166 0.00115 2.22449 A10 1.52982 0.00011 0.00000 -0.01148 -0.01129 1.51853 A11 1.87301 0.00093 0.00000 0.00518 0.00520 1.87821 A12 1.89311 -0.00315 0.00000 -0.01856 -0.01869 1.87442 A13 2.19124 0.00051 0.00000 0.00001 -0.00008 2.19116 A14 1.62692 0.00140 0.00000 0.01204 0.01246 1.63937 A15 2.13106 -0.00130 0.00000 -0.00678 -0.00675 2.12431 A16 1.59100 0.00119 0.00000 0.00903 0.00897 1.59996 A17 2.02669 0.00065 0.00000 0.00482 0.00476 2.03145 A18 1.90357 -0.00111 0.00000 -0.00685 -0.00719 1.89638 A19 1.46547 0.00069 0.00000 -0.01376 -0.01376 1.45172 A20 2.35218 0.00045 0.00000 0.00291 0.00306 2.35524 A21 1.66357 0.00227 0.00000 0.06392 0.06372 1.72729 A22 1.52323 -0.00323 0.00000 -0.03696 -0.03688 1.48635 A23 1.65166 -0.00032 0.00000 -0.00197 -0.00184 1.64982 A24 1.67304 0.00257 0.00000 0.02615 0.02582 1.69886 A25 1.68549 -0.00097 0.00000 -0.00545 -0.00517 1.68032 A26 2.10927 -0.00187 0.00000 -0.01577 -0.01593 2.09334 A27 2.10289 0.00158 0.00000 0.00584 0.00578 2.10868 A28 2.02046 -0.00014 0.00000 0.00367 0.00372 2.02418 A29 2.05871 0.00229 0.00000 0.00758 0.00733 2.06604 A30 2.10778 -0.00104 0.00000 -0.00059 -0.00054 2.10724 A31 2.10306 -0.00110 0.00000 -0.00400 -0.00396 2.09910 A32 2.05453 0.00158 0.00000 0.00355 0.00328 2.05781 A33 2.10249 -0.00046 0.00000 -0.00467 -0.00482 2.09767 A34 2.11395 -0.00087 0.00000 0.00598 0.00590 2.11985 A35 1.77458 0.00018 0.00000 0.02091 0.02119 1.79577 A36 1.60073 0.00171 0.00000 -0.02195 -0.02242 1.57831 A37 1.68487 -0.00070 0.00000 0.01151 0.01159 1.69646 A38 2.06765 -0.00153 0.00000 0.00127 0.00118 2.06883 A39 2.09464 0.00074 0.00000 -0.00741 -0.00770 2.08695 A40 2.05054 0.00033 0.00000 0.00175 0.00214 2.05268 A41 1.96630 -0.00010 0.00000 0.00076 -0.00039 1.96591 A42 1.93516 0.00021 0.00000 0.00074 0.00112 1.93628 A43 1.86878 0.00019 0.00000 0.00926 0.00958 1.87836 A44 1.92613 0.00039 0.00000 -0.00209 -0.00168 1.92445 A45 1.90384 -0.00064 0.00000 -0.00174 -0.00149 1.90235 A46 1.85936 -0.00007 0.00000 -0.00711 -0.00729 1.85207 A47 1.98765 -0.00051 0.00000 0.00474 0.00357 1.99122 A48 1.88557 -0.00022 0.00000 -0.01605 -0.01531 1.87025 A49 1.91154 0.00032 0.00000 0.00584 0.00541 1.91695 A50 1.90172 -0.00071 0.00000 -0.00659 -0.00669 1.89503 A51 1.91800 0.00096 0.00000 0.00484 0.00597 1.92397 A52 1.85434 0.00017 0.00000 0.00697 0.00667 1.86101 A53 1.13609 0.00200 0.00000 -0.03751 -0.03778 1.09831 A54 1.75282 -0.00001 0.00000 -0.04398 -0.04435 1.70847 A55 1.62571 -0.00004 0.00000 0.01171 0.01119 1.63690 D1 3.08840 0.00024 0.00000 0.02821 0.02825 3.11665 D2 -0.03555 -0.00016 0.00000 -0.00077 -0.00073 -0.03628 D3 -3.10626 0.00043 0.00000 -0.03499 -0.03503 -3.14129 D4 0.00004 0.00020 0.00000 -0.01408 -0.01404 -0.01400 D5 -1.48353 0.00325 0.00000 0.02932 0.02915 -1.45438 D6 0.05876 0.00009 0.00000 0.01603 0.01599 0.07474 D7 2.00924 -0.00076 0.00000 0.01612 0.01605 2.02529 D8 -2.57970 -0.00065 0.00000 0.00227 0.00247 -2.57722 D9 -3.06058 -0.00042 0.00000 -0.02051 -0.02057 -3.08114 D10 -1.11009 -0.00126 0.00000 -0.02041 -0.02050 -1.13059 D11 0.58415 -0.00116 0.00000 -0.03426 -0.03408 0.55008 D12 -0.05655 -0.00004 0.00000 -0.02426 -0.02438 -0.08093 D13 1.68108 0.00071 0.00000 -0.01569 -0.01550 1.66558 D14 -2.76330 -0.00004 0.00000 -0.01900 -0.01903 -2.78232 D15 -2.04598 -0.00001 0.00000 -0.02122 -0.02131 -2.06728 D16 -0.30834 0.00075 0.00000 -0.01264 -0.01243 -0.32077 D17 1.53047 0.00000 0.00000 -0.01596 -0.01596 1.51451 D18 2.52040 0.00076 0.00000 -0.00750 -0.00761 2.51279 D19 -2.02515 0.00152 0.00000 0.00108 0.00127 -2.02388 D20 -0.18634 0.00076 0.00000 -0.00224 -0.00226 -0.18860 D21 -0.69792 -0.00248 0.00000 0.00568 0.00576 -0.69216 D22 -2.82204 -0.00093 0.00000 0.01791 0.01811 -2.80394 D23 1.42173 -0.00108 0.00000 0.01037 0.01048 1.43221 D24 1.27467 -0.00208 0.00000 0.00622 0.00635 1.28102 D25 -0.84945 -0.00053 0.00000 0.01845 0.01870 -0.83075 D26 -2.88887 -0.00069 0.00000 0.01091 0.01107 -2.87780 D27 -2.77244 -0.00228 0.00000 0.00466 0.00435 -2.76809 D28 1.38662 -0.00073 0.00000 0.01690 0.01670 1.40331 D29 -0.65280 -0.00089 0.00000 0.00936 0.00907 -0.64373 D30 -2.71714 0.00213 0.00000 0.03849 0.03857 -2.67857 D31 1.04564 0.00097 0.00000 0.02121 0.02134 1.06698 D32 0.03720 -0.00012 0.00000 0.02460 0.02458 0.06178 D33 3.13414 -0.00041 0.00000 0.05104 0.05113 -3.09791 D34 1.47983 -0.00042 0.00000 -0.00248 -0.00229 1.47755 D35 -1.89100 0.00257 0.00000 0.03914 0.03907 -1.85193 D36 1.20595 0.00228 0.00000 0.06558 0.06562 1.27156 D37 2.76223 0.00040 0.00000 0.02148 0.02135 2.78357 D38 -0.42401 0.00011 0.00000 0.04791 0.04789 -0.37612 D39 -2.07832 0.00009 0.00000 -0.00561 -0.00553 -2.08384 D40 -0.70282 0.00013 0.00000 0.02282 0.02280 -0.68002 D41 1.38368 -0.00099 0.00000 0.02171 0.02125 1.40492 D42 -2.84145 -0.00048 0.00000 0.02138 0.02111 -2.82033 D43 1.20752 0.00108 0.00000 0.02957 0.02951 1.23703 D44 -2.98917 -0.00004 0.00000 0.02846 0.02795 -2.96122 D45 -0.93111 0.00048 0.00000 0.02813 0.02782 -0.90329 D46 -2.94215 -0.00005 0.00000 0.02419 0.02438 -2.91777 D47 -0.85565 -0.00117 0.00000 0.02309 0.02282 -0.83283 D48 1.20241 -0.00065 0.00000 0.02276 0.02269 1.22510 D49 1.82586 0.00008 0.00000 -0.00319 -0.00300 1.82286 D50 -2.43671 0.00061 0.00000 -0.00369 -0.00348 -2.44020 D51 -0.08536 0.00085 0.00000 -0.00225 -0.00250 -0.08786 D52 -1.20293 -0.00168 0.00000 -0.01898 -0.01876 -1.22169 D53 1.76281 -0.00088 0.00000 -0.00026 0.00008 1.76289 D54 0.53635 0.00080 0.00000 0.00774 0.00744 0.54378 D55 -2.78110 0.00160 0.00000 0.02646 0.02627 -2.75483 D56 -2.95568 -0.00065 0.00000 -0.01248 -0.01263 -2.96831 D57 0.01006 0.00015 0.00000 0.00625 0.00621 0.01626 D58 1.27519 0.00175 0.00000 -0.05326 -0.05353 1.22167 D59 -2.89282 0.00037 0.00000 -0.07004 -0.07053 -2.96335 D60 -0.88017 0.00062 0.00000 -0.06747 -0.06819 -0.94836 D61 -0.45211 0.00091 0.00000 -0.06405 -0.06381 -0.51591 D62 1.66307 -0.00047 0.00000 -0.08083 -0.08081 1.58225 D63 -2.60747 -0.00022 0.00000 -0.07826 -0.07847 -2.68594 D64 3.02420 0.00194 0.00000 -0.04539 -0.04532 2.97888 D65 -1.14381 0.00056 0.00000 -0.06218 -0.06233 -1.20614 D66 0.86883 0.00081 0.00000 -0.05961 -0.05999 0.80885 D67 0.03670 -0.00058 0.00000 0.03007 0.03026 0.06697 D68 3.01285 0.00103 0.00000 0.06328 0.06335 3.07620 D69 -2.92953 -0.00139 0.00000 0.01105 0.01116 -2.91836 D70 0.04662 0.00023 0.00000 0.04426 0.04425 0.09087 D71 1.04271 0.00212 0.00000 -0.02231 -0.02239 1.02032 D72 -0.67544 0.00046 0.00000 -0.00901 -0.00865 -0.68409 D73 2.86993 0.00167 0.00000 0.00255 0.00259 2.87252 D74 -1.93229 0.00046 0.00000 -0.05469 -0.05485 -1.98714 D75 2.63274 -0.00121 0.00000 -0.04139 -0.04110 2.59164 D76 -0.10508 0.00000 0.00000 -0.02983 -0.02986 -0.13494 D77 -1.88493 0.00007 0.00000 -0.02028 -0.02077 -1.90570 D78 1.08553 0.00198 0.00000 0.01380 0.01322 1.09874 D79 -1.11078 -0.00113 0.00000 -0.06469 -0.06482 -1.17560 D80 1.05770 -0.00053 0.00000 -0.06631 -0.06647 0.99123 D81 3.07937 -0.00040 0.00000 -0.06909 -0.06909 3.01028 D82 0.70914 -0.00021 0.00000 -0.05288 -0.05296 0.65618 D83 2.87762 0.00038 0.00000 -0.05449 -0.05462 2.82300 D84 -1.38390 0.00051 0.00000 -0.05728 -0.05723 -1.44113 D85 -2.82603 -0.00128 0.00000 -0.06627 -0.06626 -2.89229 D86 -0.65755 -0.00068 0.00000 -0.06789 -0.06791 -0.72546 D87 1.36412 -0.00055 0.00000 -0.07067 -0.07053 1.29359 D88 -0.15161 -0.00026 0.00000 0.08390 0.08414 -0.06746 D89 -2.25776 0.00087 0.00000 0.10602 0.10606 -2.15169 D90 2.00025 0.00053 0.00000 0.09871 0.09855 2.09880 D91 -2.32505 -0.00075 0.00000 0.08396 0.08425 -2.24080 D92 1.85198 0.00037 0.00000 0.10609 0.10617 1.95815 D93 -0.17319 0.00003 0.00000 0.09877 0.09866 -0.07453 D94 1.92107 -0.00051 0.00000 0.09479 0.09489 2.01596 D95 -0.18508 0.00062 0.00000 0.11692 0.11681 -0.06827 D96 -2.21026 0.00028 0.00000 0.10960 0.10930 -2.10096 D97 0.42097 -0.00070 0.00000 0.04709 0.04562 0.46659 D98 -1.77488 -0.00094 0.00000 0.03358 0.03294 -1.74194 D99 2.45347 -0.00070 0.00000 0.03495 0.03396 2.48743 D100 0.66532 -0.00024 0.00000 -0.04360 -0.04311 0.62222 Item Value Threshold Converged? Maximum Force 0.017155 0.000450 NO RMS Force 0.002480 0.000300 NO Maximum Displacement 0.167031 0.001800 NO RMS Displacement 0.035812 0.001200 NO Predicted change in Energy=-1.716851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.247623 -7.118135 0.374146 2 8 0 -3.226739 -6.584858 -0.536825 3 8 0 0.750162 -7.137775 1.390867 4 6 0 -0.172387 -6.441962 0.992401 5 6 0 -0.456242 -4.969440 0.981849 6 6 0 -1.748036 -4.813833 0.442454 7 6 0 -2.222442 -6.158665 0.014090 8 6 0 -0.643879 -4.315446 3.065152 9 6 0 -1.335423 -5.443321 3.471876 10 6 0 -2.647463 -5.616283 3.022004 11 6 0 -3.153499 -4.688218 2.128260 12 6 0 -2.809132 -3.250768 2.322862 13 6 0 -1.377566 -3.050649 2.801631 14 1 0 0.435720 -4.215651 3.257685 15 1 0 -0.822020 -6.254267 4.008600 16 1 0 -3.203732 -6.531579 3.276349 17 1 0 -4.069232 -4.921706 1.562259 18 1 0 -2.990302 -2.664382 1.383779 19 1 0 -1.399852 -2.472316 3.767145 20 1 0 -0.806983 -2.426207 2.066976 21 1 0 -3.515529 -2.832254 3.093989 22 1 0 0.387165 -4.276261 0.900371 23 1 0 -2.145607 -3.897393 0.001176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.243023 0.000000 3 O 2.241708 4.453926 0.000000 4 C 1.412651 3.418775 1.222304 0.000000 5 C 2.369068 3.548465 2.514833 1.499669 0.000000 6 C 2.359001 2.506407 3.541353 2.331505 1.408507 7 C 1.414389 1.222195 3.419145 2.289122 2.338863 8 C 3.932059 4.979522 3.565406 3.006771 2.191591 9 C 3.522590 4.577102 3.398740 2.915087 2.682864 10 C 3.350562 3.733492 4.064407 3.305607 3.063020 11 C 3.551588 3.271893 4.667188 3.640443 2.944239 12 C 4.603513 4.412296 5.352197 4.348134 3.207529 13 C 4.738566 5.201476 4.818929 4.028246 2.800393 14 H 4.424122 5.781441 3.481765 3.233847 2.557973 15 H 3.759875 5.152947 3.178816 3.091069 3.308444 16 H 3.548689 3.813616 4.422193 3.796512 3.905600 17 H 3.767943 2.807494 5.307250 4.221530 3.659625 18 H 4.887965 4.372042 5.831154 4.729052 3.449101 19 H 5.754933 6.226932 5.660015 4.996395 3.857966 20 H 5.007398 5.470775 5.008063 4.205200 2.787213 21 H 5.559651 5.229555 6.295574 5.350071 4.288116 22 H 3.320496 4.522771 2.925853 2.238711 1.094747 23 H 3.364322 2.946313 4.562542 3.369118 2.228218 6 7 8 9 10 6 C 0.000000 7 C 1.489002 0.000000 8 C 2.888962 3.898500 0.000000 9 C 3.121522 3.640715 1.384110 0.000000 10 C 2.847276 3.085834 2.389224 1.397766 0.000000 11 C 2.198420 2.738393 2.704610 2.383460 1.384253 12 C 2.665527 3.759055 2.524451 2.880857 2.471962 13 C 2.968465 4.259573 1.485749 2.485132 2.871181 14 H 3.612775 4.621909 1.101164 2.165641 3.394604 15 H 3.955977 4.233962 2.163529 1.099677 2.170861 16 H 3.619484 3.427000 3.392447 2.170970 1.100860 17 H 2.579448 2.708787 3.789364 3.375267 2.152840 18 H 2.655081 3.830883 3.325466 3.849841 3.393382 19 H 4.081361 5.324589 2.112206 2.986337 3.463567 20 H 3.037337 4.488776 2.142937 3.369862 3.804738 21 H 3.752510 4.714113 3.232191 3.422474 2.917111 22 H 2.248945 3.337512 2.398096 3.307866 3.937760 23 H 1.092086 2.262613 3.437717 3.884848 3.511673 11 12 13 14 15 11 C 0.000000 12 C 1.490879 0.000000 13 C 2.507787 1.522711 0.000000 14 H 3.792283 3.511974 2.203003 0.000000 15 H 3.379939 3.976347 3.468223 2.510326 0.000000 16 H 2.172236 3.439268 3.959432 4.313870 2.507119 17 H 1.101563 2.226747 3.504563 4.864933 4.278399 18 H 2.162590 1.121850 2.181840 4.201855 4.947566 19 H 3.266718 2.162872 1.125693 2.582265 3.833451 20 H 3.259844 2.180362 1.120362 2.482783 4.292339 21 H 2.123276 1.126405 2.168883 4.189624 4.449908 22 H 3.770109 3.645741 2.869005 2.358593 3.877593 23 H 2.483090 2.499723 3.024799 4.167660 4.833858 16 17 18 19 20 16 H 0.000000 17 H 2.505771 0.000000 18 H 4.310752 2.508277 0.000000 19 H 4.469058 4.241064 2.871734 0.000000 20 H 4.905208 4.138179 2.300080 1.801164 0.000000 21 H 3.716917 2.649263 1.796904 2.249174 2.925038 22 H 4.860686 4.551282 3.773475 3.829627 2.491918 23 H 4.334203 2.680770 2.036029 4.095060 2.867722 21 22 23 21 H 0.000000 22 H 4.704055 0.000000 23 H 3.546364 2.714226 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.180669 0.032328 0.222229 2 8 0 -1.935590 2.257329 0.079185 3 8 0 -1.972503 -2.196392 0.100864 4 6 0 -1.500819 -1.119296 -0.232911 5 6 0 -0.326330 -0.692223 -1.061880 6 6 0 -0.279376 0.713983 -0.996508 7 6 0 -1.473655 1.169665 -0.232846 8 6 0 1.489792 -1.355222 -0.029794 9 6 0 1.017502 -1.043716 1.233403 10 6 0 0.872699 0.303962 1.574792 11 6 0 1.133897 1.250963 0.599537 12 6 0 2.281441 1.023680 -0.324695 13 6 0 2.440717 -0.440208 -0.712392 14 1 0 1.467402 -2.391803 -0.400688 15 1 0 0.624993 -1.828661 1.896040 16 1 0 0.441938 0.585264 2.548037 17 1 0 0.792005 2.288185 0.743486 18 1 0 2.188762 1.661010 -1.243264 19 1 0 3.479505 -0.773671 -0.435076 20 1 0 2.351661 -0.558870 -1.822888 21 1 0 3.216249 1.367455 0.201368 22 1 0 -0.016620 -1.330636 -1.895534 23 1 0 0.229006 1.366074 -1.709934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2452269 0.8473192 0.6459607 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3897776052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.007490 -0.004441 -0.011070 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470737927575E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000998634 0.003967377 0.001065201 2 8 0.004728058 0.001394316 0.001492954 3 8 -0.004862720 0.003486720 -0.002681496 4 6 -0.002152536 0.000358415 -0.000552551 5 6 -0.005739463 -0.004111286 -0.007979448 6 6 0.011530341 -0.007161379 -0.002734141 7 6 0.001055444 -0.001347443 0.005239673 8 6 0.004205379 -0.000395400 0.001954357 9 6 0.003935757 -0.001921865 0.004364690 10 6 -0.002304342 -0.006336661 -0.000108226 11 6 -0.008836688 0.007443497 0.001877943 12 6 0.000115098 0.000765927 -0.000528032 13 6 -0.000007360 0.003433025 -0.001022183 14 1 0.000581576 -0.000437642 0.001029906 15 1 0.000093191 -0.000845513 0.000865430 16 1 0.001353830 -0.001510778 -0.003320462 17 1 -0.000918198 0.001986101 -0.000566862 18 1 -0.000367777 0.000435952 0.000469831 19 1 0.000528467 0.000756319 0.000440758 20 1 0.000374545 0.000474724 -0.001513439 21 1 -0.000235723 -0.000533710 0.000024115 22 1 -0.003111549 0.001783278 0.002939581 23 1 -0.000963966 -0.001683973 -0.000757597 ------------------------------------------------------------------- Cartesian Forces: Max 0.011530341 RMS 0.003270226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008122909 RMS 0.001673941 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 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 --- -0.03222 -0.00258 0.01228 0.01536 0.01679 Eigenvalues --- 0.01925 0.02182 0.02326 0.02747 0.02856 Eigenvalues --- 0.03132 0.03315 0.03689 0.03761 0.03942 Eigenvalues --- 0.04835 0.05297 0.05394 0.05830 0.06321 Eigenvalues --- 0.06519 0.06814 0.07320 0.07551 0.07986 Eigenvalues --- 0.08551 0.08908 0.09357 0.09964 0.10204 Eigenvalues --- 0.11728 0.13131 0.13582 0.14119 0.15378 Eigenvalues --- 0.15936 0.18174 0.18813 0.20385 0.24405 Eigenvalues --- 0.25009 0.26689 0.29149 0.30082 0.30425 Eigenvalues --- 0.31244 0.31355 0.31433 0.31728 0.32417 Eigenvalues --- 0.32686 0.32694 0.32966 0.33155 0.33600 Eigenvalues --- 0.34065 0.35541 0.41737 0.42190 0.42942 Eigenvalues --- 0.49142 0.96318 0.970481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 R27 D38 1 0.39634 0.39540 0.30985 0.28348 0.17610 D14 D86 D17 D76 D87 1 -0.14065 0.13300 -0.13147 -0.12880 0.12370 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00513 0.01598 0.00281 -0.03222 2 R2 0.00104 0.01993 -0.00105 -0.00258 3 R3 -0.00034 0.00443 -0.00158 0.01228 4 R4 -0.00036 0.00243 0.00058 0.01536 5 R5 0.00472 0.01447 0.00025 0.01679 6 R6 0.06987 -0.09232 0.00023 0.01925 7 R7 -0.19198 0.39540 -0.00062 0.02182 8 R8 0.01273 -0.00164 -0.00055 0.02326 9 R9 0.01007 0.00704 -0.00007 0.02747 10 R10 -0.20810 0.39634 0.00128 0.02856 11 R11 0.01323 -0.00589 0.00081 0.03132 12 R12 0.32125 0.30985 0.00169 0.03315 13 R13 0.04990 -0.06044 -0.00225 0.03689 14 R14 0.02218 0.01521 0.00140 0.03761 15 R15 0.00768 0.00318 -0.00032 0.03942 16 R16 -0.04174 0.10940 0.00021 0.04835 17 R17 -0.00272 0.00981 -0.00022 0.05297 18 R18 0.05659 -0.04749 0.00015 0.05394 19 R19 -0.00742 0.00971 0.00062 0.05830 20 R20 0.01758 0.01529 0.00001 0.06321 21 R21 0.00756 0.00112 -0.00057 0.06519 22 R22 0.00331 0.02691 0.00020 0.06814 23 R23 -0.00137 0.00183 -0.00089 0.07320 24 R24 -0.00313 0.00397 -0.00017 0.07551 25 R25 -0.00255 0.00572 0.00088 0.07986 26 R26 -0.01295 -0.00642 0.00078 0.08551 27 R27 0.16975 0.28348 0.00096 0.08908 28 A1 0.01226 -0.00899 -0.00317 0.09357 29 A2 -0.00086 0.00410 -0.00041 0.09964 30 A3 0.00526 -0.01425 -0.00157 0.10204 31 A4 -0.00453 0.00995 0.00057 0.11728 32 A5 -0.01157 0.01361 0.00419 0.13131 33 A6 0.05475 -0.00479 0.00457 0.13582 34 A7 -0.02721 -0.00101 0.00120 0.14119 35 A8 0.01184 -0.02151 0.00073 0.15378 36 A9 -0.05275 0.03559 -0.00028 0.15936 37 A10 0.09694 -0.05784 -0.00020 0.18174 38 A11 -0.00682 0.02197 0.00019 0.18813 39 A12 -0.00368 0.00593 0.00289 0.20385 40 A13 -0.05062 0.01372 0.00282 0.24405 41 A14 0.09857 -0.02635 -0.00050 0.25009 42 A15 -0.02767 0.00803 0.00067 0.26689 43 A16 0.09383 -0.07231 -0.00107 0.29149 44 A17 -0.00030 0.00449 0.00229 0.30082 45 A18 0.00099 -0.01596 0.00196 0.30425 46 A19 0.09498 -0.03672 0.00030 0.31244 47 A20 -0.00058 0.01229 -0.00053 0.31355 48 A21 0.02443 0.07736 -0.00055 0.31433 49 A22 -0.09450 -0.00928 -0.00147 0.31728 50 A23 0.07667 -0.06042 0.00150 0.32417 51 A24 0.06594 -0.02579 -0.00029 0.32686 52 A25 0.02687 -0.04795 -0.00065 0.32694 53 A26 -0.04617 0.00857 0.00153 0.32966 54 A27 -0.01482 0.02531 -0.00104 0.33155 55 A28 0.00001 0.01447 -0.00470 0.33600 56 A29 -0.01796 0.02369 0.00122 0.34065 57 A30 -0.00560 0.00763 -0.00314 0.35541 58 A31 0.02716 -0.02866 -0.00976 0.41737 59 A32 -0.01568 0.01075 -0.01236 0.42190 60 A33 0.02026 -0.03763 0.00407 0.42942 61 A34 -0.00242 0.03292 -0.00370 0.49142 62 A35 0.06744 -0.04896 -0.00338 0.96318 63 A36 0.06907 -0.02280 -0.00825 0.97048 64 A37 0.02738 -0.05668 0.000001000.00000 65 A38 -0.04539 0.00592 0.000001000.00000 66 A39 -0.01940 0.02609 0.000001000.00000 67 A40 -0.00189 0.02076 0.000001000.00000 68 A41 -0.01675 0.01339 0.000001000.00000 69 A42 -0.00573 0.01791 0.000001000.00000 70 A43 0.01028 -0.02155 0.000001000.00000 71 A44 0.00601 0.00851 0.000001000.00000 72 A45 0.00253 -0.01555 0.000001000.00000 73 A46 0.00528 -0.00540 0.000001000.00000 74 A47 -0.01598 0.02390 0.000001000.00000 75 A48 0.00742 -0.01912 0.000001000.00000 76 A49 -0.00511 0.01736 0.000001000.00000 77 A50 0.00498 -0.01597 0.000001000.00000 78 A51 0.00924 -0.00129 0.000001000.00000 79 A52 0.00055 -0.00807 0.000001000.00000 80 A53 -0.04703 -0.02606 0.000001000.00000 81 A54 -0.02818 0.00348 0.000001000.00000 82 A55 -0.01651 -0.02202 0.000001000.00000 83 D1 0.00425 -0.02182 0.000001000.00000 84 D2 -0.00528 -0.03600 0.000001000.00000 85 D3 -0.00068 -0.03279 0.000001000.00000 86 D4 0.00550 0.01522 0.000001000.00000 87 D5 0.07278 0.03559 0.000001000.00000 88 D6 0.00120 0.04644 0.000001000.00000 89 D7 0.03382 0.02604 0.000001000.00000 90 D8 0.17149 -0.04646 0.000001000.00000 91 D9 -0.01075 0.02844 0.000001000.00000 92 D10 0.02187 0.00804 0.000001000.00000 93 D11 0.15953 -0.06446 0.000001000.00000 94 D12 0.00241 -0.03733 0.000001000.00000 95 D13 0.10828 -0.05621 0.000001000.00000 96 D14 0.20416 -0.14065 0.000001000.00000 97 D15 -0.05947 -0.02815 0.000001000.00000 98 D16 0.04639 -0.04703 0.000001000.00000 99 D17 0.14227 -0.13147 0.000001000.00000 100 D18 -0.17691 0.05207 0.000001000.00000 101 D19 -0.07104 0.03319 0.000001000.00000 102 D20 0.02484 -0.05125 0.000001000.00000 103 D21 -0.07274 0.05646 0.000001000.00000 104 D22 -0.05189 0.06402 0.000001000.00000 105 D23 -0.06985 0.06375 0.000001000.00000 106 D24 -0.05749 0.06002 0.000001000.00000 107 D25 -0.03664 0.06758 0.000001000.00000 108 D26 -0.05460 0.06731 0.000001000.00000 109 D27 -0.08271 0.07738 0.000001000.00000 110 D28 -0.06186 0.08494 0.000001000.00000 111 D29 -0.07982 0.08467 0.000001000.00000 112 D30 -0.04500 0.03372 0.000001000.00000 113 D31 0.14997 -0.07053 0.000001000.00000 114 D32 -0.00518 0.01545 0.000001000.00000 115 D33 0.00265 0.07604 0.000001000.00000 116 D34 0.06226 -0.02472 0.000001000.00000 117 D35 -0.03563 0.01457 0.000001000.00000 118 D36 -0.02780 0.07515 0.000001000.00000 119 D37 -0.20486 0.11552 0.000001000.00000 120 D38 -0.19703 0.17610 0.000001000.00000 121 D39 -0.13743 0.07534 0.000001000.00000 122 D40 -0.03344 0.05489 0.000001000.00000 123 D41 -0.05268 0.04818 0.000001000.00000 124 D42 -0.04238 0.06154 0.000001000.00000 125 D43 -0.00612 0.06995 0.000001000.00000 126 D44 -0.02535 0.06323 0.000001000.00000 127 D45 -0.01505 0.07659 0.000001000.00000 128 D46 -0.01702 0.06881 0.000001000.00000 129 D47 -0.03625 0.06210 0.000001000.00000 130 D48 -0.02595 0.07546 0.000001000.00000 131 D49 -0.08984 0.09695 0.000001000.00000 132 D50 -0.08037 0.09279 0.000001000.00000 133 D51 -0.09312 0.10685 0.000001000.00000 134 D52 0.04036 -0.04091 0.000001000.00000 135 D53 0.06876 -0.02432 0.000001000.00000 136 D54 0.15476 -0.10584 0.000001000.00000 137 D55 0.18315 -0.08924 0.000001000.00000 138 D56 -0.03610 0.04837 0.000001000.00000 139 D57 -0.00770 0.06497 0.000001000.00000 140 D58 -0.05225 0.03207 0.000001000.00000 141 D59 -0.05067 0.01342 0.000001000.00000 142 D60 -0.04860 0.00237 0.000001000.00000 143 D61 -0.17186 0.11681 0.000001000.00000 144 D62 -0.17029 0.09816 0.000001000.00000 145 D63 -0.16821 0.08711 0.000001000.00000 146 D64 0.01253 -0.03251 0.000001000.00000 147 D65 0.01410 -0.05116 0.000001000.00000 148 D66 0.01618 -0.06222 0.000001000.00000 149 D67 0.00175 0.01304 0.000001000.00000 150 D68 0.01955 0.06637 0.000001000.00000 151 D69 -0.02349 -0.00682 0.000001000.00000 152 D70 -0.00569 0.04651 0.000001000.00000 153 D71 -0.02819 0.01029 0.000001000.00000 154 D72 -0.13483 0.06372 0.000001000.00000 155 D73 0.04165 -0.08042 0.000001000.00000 156 D74 -0.04802 -0.03810 0.000001000.00000 157 D75 -0.15466 0.01534 0.000001000.00000 158 D76 0.02182 -0.12880 0.000001000.00000 159 D77 -0.03538 -0.00319 0.000001000.00000 160 D78 -0.01787 0.05010 0.000001000.00000 161 D79 -0.00614 0.02369 0.000001000.00000 162 D80 -0.01510 0.05853 0.000001000.00000 163 D81 -0.00592 0.04923 0.000001000.00000 164 D82 0.10338 -0.04452 0.000001000.00000 165 D83 0.09442 -0.00967 0.000001000.00000 166 D84 0.10360 -0.01898 0.000001000.00000 167 D85 -0.07355 0.09815 0.000001000.00000 168 D86 -0.08250 0.13300 0.000001000.00000 169 D87 -0.07333 0.12370 0.000001000.00000 170 D88 0.04040 -0.04000 0.000001000.00000 171 D89 0.03769 -0.01979 0.000001000.00000 172 D90 0.02897 -0.00010 0.000001000.00000 173 D91 0.05565 -0.07975 0.000001000.00000 174 D92 0.05294 -0.05954 0.000001000.00000 175 D93 0.04422 -0.03986 0.000001000.00000 176 D94 0.04443 -0.06903 0.000001000.00000 177 D95 0.04172 -0.04882 0.000001000.00000 178 D96 0.03300 -0.02913 0.000001000.00000 179 D97 0.02895 0.01455 0.000001000.00000 180 D98 0.04655 -0.02789 0.000001000.00000 181 D99 0.03539 -0.00357 0.000001000.00000 182 D100 -0.16699 0.11109 0.000001000.00000 RFO step: Lambda0=2.439508691D-04 Lambda=-3.36915445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.03974431 RMS(Int)= 0.00261584 Iteration 2 RMS(Cart)= 0.00265722 RMS(Int)= 0.00042357 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00042356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66952 -0.00583 0.00000 0.00039 0.00059 2.67011 R2 2.67281 -0.00525 0.00000 -0.00055 -0.00039 2.67242 R3 2.30961 -0.00504 0.00000 0.00064 0.00064 2.31026 R4 2.30982 -0.00653 0.00000 0.00020 0.00020 2.31002 R5 2.83396 -0.00531 0.00000 -0.00072 -0.00075 2.83321 R6 2.66169 -0.00812 0.00000 0.00062 0.00006 2.66176 R7 4.14151 0.00244 0.00000 0.00335 0.00388 4.14538 R8 2.06877 -0.00085 0.00000 0.00016 -0.00045 2.06833 R9 2.81381 -0.00385 0.00000 0.00200 0.00189 2.81570 R10 4.15441 0.00498 0.00000 -0.00179 -0.00193 4.15248 R11 2.06374 -0.00076 0.00000 0.00011 0.00011 2.06386 R12 6.47609 -0.00118 0.00000 -0.23404 -0.23427 6.24183 R13 2.61559 0.00352 0.00000 -0.00155 -0.00166 2.61393 R14 2.80766 0.00512 0.00000 0.00156 0.00122 2.80888 R15 2.08090 0.00071 0.00000 0.00003 0.00003 2.08093 R16 2.64139 0.00503 0.00000 0.00114 0.00110 2.64250 R17 2.07809 0.00109 0.00000 0.00004 0.00004 2.07813 R18 2.61586 0.00668 0.00000 -0.00276 -0.00267 2.61319 R19 2.08032 -0.00013 0.00000 -0.00112 -0.00100 2.07932 R20 2.81735 0.00135 0.00000 -0.00195 -0.00189 2.81546 R21 2.08165 0.00063 0.00000 -0.00057 -0.00057 2.08109 R22 2.87751 0.00224 0.00000 -0.00160 -0.00124 2.87627 R23 2.11999 -0.00011 0.00000 -0.00156 -0.00156 2.11843 R24 2.12860 -0.00003 0.00000 0.00081 0.00081 2.12940 R25 2.12725 0.00076 0.00000 -0.00138 -0.00138 2.12588 R26 2.11718 0.00100 0.00000 0.00127 0.00139 2.11857 R27 4.70904 -0.00030 0.00000 -0.14102 -0.14072 4.56832 A1 1.88736 -0.00180 0.00000 -0.00004 -0.00004 1.88732 A2 2.03161 -0.00123 0.00000 0.00020 0.00028 2.03189 A3 1.89953 0.00168 0.00000 -0.00017 -0.00037 1.89916 A4 2.35197 -0.00046 0.00000 0.00009 0.00016 2.35213 A5 1.85956 -0.00050 0.00000 0.00199 0.00207 1.86163 A6 1.87814 -0.00093 0.00000 -0.00947 -0.00939 1.86875 A7 2.06738 0.00106 0.00000 -0.00237 -0.00190 2.06548 A8 1.82610 0.00246 0.00000 -0.00661 -0.00676 1.81935 A9 2.22449 -0.00057 0.00000 0.00251 0.00187 2.22635 A10 1.51853 -0.00148 0.00000 0.01062 0.01077 1.52930 A11 1.87821 0.00016 0.00000 -0.00160 -0.00143 1.87678 A12 1.87442 0.00084 0.00000 0.01381 0.01344 1.88787 A13 2.19116 -0.00016 0.00000 0.00313 0.00293 2.19408 A14 1.63937 0.00025 0.00000 -0.00841 -0.00810 1.63127 A15 2.12431 0.00002 0.00000 0.00179 0.00179 2.12610 A16 1.59996 -0.00100 0.00000 -0.01216 -0.01204 1.58793 A17 2.03145 -0.00065 0.00000 -0.00006 0.00006 2.03151 A18 1.89638 0.00049 0.00000 0.00125 0.00101 1.89738 A19 1.45172 -0.00032 0.00000 0.01321 0.01359 1.46531 A20 2.35524 0.00017 0.00000 -0.00135 -0.00129 2.35395 A21 1.72729 -0.00057 0.00000 -0.04914 -0.04924 1.67805 A22 1.48635 0.00165 0.00000 0.03225 0.03202 1.51837 A23 1.64982 -0.00037 0.00000 -0.00305 -0.00280 1.64702 A24 1.69886 -0.00124 0.00000 -0.01731 -0.01800 1.68085 A25 1.68032 0.00114 0.00000 0.00489 0.00530 1.68562 A26 2.09334 0.00113 0.00000 0.01108 0.01074 2.10408 A27 2.10868 -0.00091 0.00000 -0.00382 -0.00383 2.10485 A28 2.02418 -0.00005 0.00000 -0.00179 -0.00153 2.02264 A29 2.06604 -0.00177 0.00000 0.00387 0.00352 2.06956 A30 2.10724 0.00113 0.00000 -0.00300 -0.00286 2.10438 A31 2.09910 0.00052 0.00000 -0.00210 -0.00191 2.09719 A32 2.05781 0.00008 0.00000 -0.00072 -0.00134 2.05647 A33 2.09767 -0.00010 0.00000 0.00103 0.00073 2.09841 A34 2.11985 0.00000 0.00000 -0.00254 -0.00179 2.11806 A35 1.79577 -0.00269 0.00000 -0.03140 -0.03105 1.76473 A36 1.57831 0.00076 0.00000 0.03929 0.03851 1.61682 A37 1.69646 0.00089 0.00000 -0.01436 -0.01429 1.68218 A38 2.06883 0.00088 0.00000 -0.00650 -0.00651 2.06232 A39 2.08695 0.00008 0.00000 0.00698 0.00652 2.09347 A40 2.05268 -0.00052 0.00000 0.00276 0.00333 2.05601 A41 1.96591 0.00008 0.00000 0.00147 -0.00022 1.96568 A42 1.93628 0.00001 0.00000 0.00305 0.00352 1.93980 A43 1.87836 -0.00020 0.00000 -0.00768 -0.00716 1.87120 A44 1.92445 -0.00039 0.00000 0.00156 0.00221 1.92666 A45 1.90235 0.00062 0.00000 -0.00423 -0.00391 1.89844 A46 1.85207 -0.00011 0.00000 0.00569 0.00545 1.85752 A47 1.99122 0.00031 0.00000 -0.00284 -0.00450 1.98672 A48 1.87025 -0.00047 0.00000 0.00863 0.00960 1.87985 A49 1.91695 0.00040 0.00000 0.00042 -0.00007 1.91688 A50 1.89503 0.00056 0.00000 0.00356 0.00362 1.89865 A51 1.92397 -0.00092 0.00000 -0.00582 -0.00423 1.91974 A52 1.86101 0.00013 0.00000 -0.00355 -0.00402 1.85699 A53 1.09831 0.00019 0.00000 0.04495 0.04487 1.14318 A54 1.70847 -0.00082 0.00000 0.04917 0.04872 1.75719 A55 1.63690 0.00205 0.00000 -0.00999 -0.01076 1.62614 D1 3.11665 0.00065 0.00000 -0.01154 -0.01145 3.10520 D2 -0.03628 0.00014 0.00000 -0.00261 -0.00253 -0.03880 D3 -3.14129 -0.00072 0.00000 0.02265 0.02266 -3.11863 D4 -0.01400 0.00009 0.00000 0.01307 0.01301 -0.00099 D5 -1.45438 -0.00148 0.00000 -0.02588 -0.02578 -1.48016 D6 0.07474 -0.00026 0.00000 -0.00928 -0.00934 0.06540 D7 2.02529 0.00191 0.00000 -0.02013 -0.02025 2.00505 D8 -2.57722 -0.00001 0.00000 -0.01380 -0.01350 -2.59073 D9 -3.08114 -0.00090 0.00000 0.00199 0.00192 -3.07923 D10 -1.13059 0.00126 0.00000 -0.00886 -0.00899 -1.13958 D11 0.55008 -0.00065 0.00000 -0.00252 -0.00225 0.54783 D12 -0.08093 0.00039 0.00000 0.01690 0.01689 -0.06404 D13 1.66558 0.00105 0.00000 0.01216 0.01238 1.67796 D14 -2.78232 0.00033 0.00000 0.00897 0.00895 -2.77337 D15 -2.06728 0.00056 0.00000 0.02962 0.02951 -2.03777 D16 -0.32077 0.00122 0.00000 0.02488 0.02501 -0.29577 D17 1.51451 0.00049 0.00000 0.02168 0.02157 1.53608 D18 2.51279 0.00072 0.00000 0.02012 0.02017 2.53296 D19 -2.02388 0.00138 0.00000 0.01538 0.01566 -2.00822 D20 -0.18860 0.00066 0.00000 0.01218 0.01223 -0.17637 D21 -0.69216 0.00073 0.00000 -0.01644 -0.01644 -0.70860 D22 -2.80394 -0.00014 0.00000 -0.02423 -0.02393 -2.82787 D23 1.43221 -0.00008 0.00000 -0.02009 -0.02000 1.41221 D24 1.28102 0.00090 0.00000 -0.02117 -0.02100 1.26003 D25 -0.83075 0.00003 0.00000 -0.02896 -0.02849 -0.85924 D26 -2.87780 0.00009 0.00000 -0.02482 -0.02455 -2.90235 D27 -2.76809 0.00021 0.00000 -0.01639 -0.01689 -2.78498 D28 1.40331 -0.00066 0.00000 -0.02417 -0.02438 1.37894 D29 -0.64373 -0.00060 0.00000 -0.02003 -0.02044 -0.66417 D30 -2.67857 0.00045 0.00000 -0.01498 -0.01487 -2.69344 D31 1.06698 0.00057 0.00000 -0.01992 -0.01970 1.04728 D32 0.06178 -0.00025 0.00000 -0.01918 -0.01913 0.04265 D33 -3.09791 0.00077 0.00000 -0.03127 -0.03130 -3.12922 D34 1.47755 -0.00007 0.00000 0.00616 0.00644 1.48399 D35 -1.85193 -0.00127 0.00000 -0.03056 -0.03026 -1.88219 D36 1.27156 -0.00025 0.00000 -0.04265 -0.04244 1.22912 D37 2.78357 -0.00024 0.00000 -0.01115 -0.01117 2.77240 D38 -0.37612 0.00078 0.00000 -0.02325 -0.02335 -0.39947 D39 -2.08384 -0.00006 0.00000 0.01418 0.01440 -2.06944 D40 -0.68002 -0.00187 0.00000 -0.03693 -0.03688 -0.71690 D41 1.40492 -0.00113 0.00000 -0.03749 -0.03831 1.36662 D42 -2.82033 -0.00148 0.00000 -0.03001 -0.03053 -2.85086 D43 1.23703 -0.00145 0.00000 -0.03907 -0.03888 1.19814 D44 -2.96122 -0.00071 0.00000 -0.03963 -0.04031 -3.00153 D45 -0.90329 -0.00106 0.00000 -0.03215 -0.03253 -0.93582 D46 -2.91777 -0.00152 0.00000 -0.03912 -0.03872 -2.95649 D47 -0.83283 -0.00077 0.00000 -0.03969 -0.04015 -0.87298 D48 1.22510 -0.00112 0.00000 -0.03221 -0.03237 1.19273 D49 1.82286 0.00032 0.00000 0.00211 0.00201 1.82487 D50 -2.44020 -0.00034 0.00000 0.00639 0.00634 -2.43386 D51 -0.08786 0.00003 0.00000 0.00765 0.00712 -0.08075 D52 -1.22169 0.00141 0.00000 0.01113 0.01136 -1.21033 D53 1.76289 0.00063 0.00000 0.00204 0.00244 1.76533 D54 0.54378 -0.00005 0.00000 -0.00881 -0.00944 0.53434 D55 -2.75483 -0.00083 0.00000 -0.01790 -0.01835 -2.77318 D56 -2.96831 0.00046 0.00000 0.00796 0.00756 -2.96075 D57 0.01626 -0.00031 0.00000 -0.00113 -0.00136 0.01491 D58 1.22167 -0.00092 0.00000 0.07198 0.07171 1.29338 D59 -2.96335 -0.00036 0.00000 0.08072 0.08018 -2.88317 D60 -0.94836 -0.00026 0.00000 0.08146 0.08065 -0.86772 D61 -0.51591 0.00000 0.00000 0.08353 0.08367 -0.43224 D62 1.58225 0.00057 0.00000 0.09227 0.09214 1.67439 D63 -2.68594 0.00067 0.00000 0.09301 0.09261 -2.59333 D64 2.97888 -0.00029 0.00000 0.06813 0.06807 3.04695 D65 -1.20614 0.00027 0.00000 0.07687 0.07654 -1.12960 D66 0.80885 0.00037 0.00000 0.07761 0.07701 0.88586 D67 0.06697 -0.00120 0.00000 -0.03716 -0.03715 0.02982 D68 3.07620 -0.00134 0.00000 -0.05611 -0.05606 3.02014 D69 -2.91836 -0.00048 0.00000 -0.02803 -0.02818 -2.94654 D70 0.09087 -0.00062 0.00000 -0.04698 -0.04709 0.04378 D71 1.02032 0.00079 0.00000 0.03887 0.03854 1.05886 D72 -0.68409 0.00118 0.00000 0.01275 0.01315 -0.67093 D73 2.87252 0.00013 0.00000 0.00357 0.00349 2.87601 D74 -1.98714 0.00093 0.00000 0.05779 0.05747 -1.92967 D75 2.59164 0.00132 0.00000 0.03166 0.03208 2.62372 D76 -0.13494 0.00028 0.00000 0.02249 0.02243 -0.11252 D77 -1.90570 0.00141 0.00000 0.02676 0.02608 -1.87961 D78 1.09874 0.00128 0.00000 0.00728 0.00654 1.10528 D79 -1.17560 0.00202 0.00000 0.07772 0.07760 -1.09800 D80 0.99123 0.00158 0.00000 0.08320 0.08305 1.07428 D81 3.01028 0.00134 0.00000 0.08721 0.08731 3.09759 D82 0.65618 -0.00050 0.00000 0.06286 0.06257 0.71875 D83 2.82300 -0.00094 0.00000 0.06834 0.06802 2.89103 D84 -1.44113 -0.00118 0.00000 0.07235 0.07229 -1.36884 D85 -2.89229 0.00066 0.00000 0.07292 0.07285 -2.81944 D86 -0.72546 0.00021 0.00000 0.07840 0.07830 -0.64716 D87 1.29359 -0.00003 0.00000 0.08241 0.08256 1.37615 D88 -0.06746 -0.00051 0.00000 -0.10252 -0.10229 -0.16975 D89 -2.15169 -0.00051 0.00000 -0.11414 -0.11413 -2.26582 D90 2.09880 -0.00047 0.00000 -0.10868 -0.10902 1.98979 D91 -2.24080 -0.00029 0.00000 -0.10877 -0.10843 -2.34923 D92 1.95815 -0.00028 0.00000 -0.12040 -0.12027 1.83788 D93 -0.07453 -0.00024 0.00000 -0.11494 -0.11516 -0.18970 D94 2.01596 -0.00030 0.00000 -0.11407 -0.11398 1.90198 D95 -0.06827 -0.00029 0.00000 -0.12569 -0.12582 -0.19409 D96 -2.10096 -0.00026 0.00000 -0.12023 -0.12071 -2.22167 D97 0.46659 0.00036 0.00000 -0.05226 -0.05415 0.41245 D98 -1.74194 0.00032 0.00000 -0.04471 -0.04529 -1.78724 D99 2.48743 0.00007 0.00000 -0.04383 -0.04508 2.44235 D100 0.62222 0.00070 0.00000 0.04964 0.05029 0.67251 Item Value Threshold Converged? Maximum Force 0.008123 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.195564 0.001800 NO RMS Displacement 0.040412 0.001200 NO Predicted change in Energy=-1.927170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.226123 -7.124081 0.401266 2 8 0 -3.230383 -6.617165 -0.469235 3 8 0 0.777559 -7.119898 1.407730 4 6 0 -0.150172 -6.434140 1.003571 5 6 0 -0.446217 -4.964529 0.983254 6 6 0 -1.739322 -4.820426 0.443717 7 6 0 -2.213241 -6.175846 0.045792 8 6 0 -0.657311 -4.321229 3.069799 9 6 0 -1.361233 -5.447398 3.456535 10 6 0 -2.663595 -5.619469 2.977342 11 6 0 -3.163546 -4.665608 2.109904 12 6 0 -2.820198 -3.237766 2.361124 13 6 0 -1.368347 -3.049129 2.777299 14 1 0 0.419178 -4.232108 3.283871 15 1 0 -0.858538 -6.263482 3.995645 16 1 0 -3.206570 -6.556315 3.172861 17 1 0 -4.067488 -4.880143 1.518598 18 1 0 -3.056386 -2.602016 1.468521 19 1 0 -1.337374 -2.417998 3.708029 20 1 0 -0.814670 -2.476742 1.988199 21 1 0 -3.486353 -2.876377 3.195020 22 1 0 0.392800 -4.266542 0.900674 23 1 0 -2.143111 -3.912960 -0.010424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.243166 0.000000 3 O 2.242259 4.454136 0.000000 4 C 1.412962 3.419116 1.222412 0.000000 5 C 2.368676 3.548593 2.514642 1.499271 0.000000 6 C 2.360509 2.506994 3.542821 2.333004 1.408540 7 C 1.414183 1.222536 3.419209 2.289172 2.338482 8 C 3.911597 4.941334 3.557228 2.998480 2.193642 9 C 3.487719 4.502638 3.401366 2.908154 2.680958 10 C 3.311548 3.632567 4.068969 3.297993 3.053212 11 C 3.566110 3.234966 4.695625 3.664983 2.956784 12 C 4.635252 4.427135 5.378082 4.380502 3.242842 13 C 4.719215 5.170884 4.801228 4.011029 2.781668 14 H 4.402264 5.752703 3.462322 3.220694 2.564798 15 H 3.714203 5.068125 3.179239 3.079515 3.306325 16 H 3.453443 3.642682 4.393927 3.749976 3.866227 17 H 3.789068 2.769380 5.338845 4.245647 3.661600 18 H 4.993793 4.461681 5.925714 4.831918 3.553862 19 H 5.752763 6.218201 5.645546 4.985272 3.834499 20 H 4.928022 5.386812 4.942776 4.131833 2.708275 21 H 5.563874 5.242689 6.275574 5.346983 4.300548 22 H 3.322025 4.530953 2.923489 2.236937 1.094511 23 H 3.364766 2.950490 4.563542 3.369917 2.229942 6 7 8 9 10 6 C 0.000000 7 C 1.490003 0.000000 8 C 2.883791 3.873647 0.000000 9 C 3.100503 3.590226 1.383231 0.000000 10 C 2.812829 3.017675 2.391475 1.398349 0.000000 11 C 2.197399 2.728453 2.705773 2.381794 1.382842 12 C 2.711006 3.789654 2.520752 2.865481 2.465109 13 C 2.953086 4.236901 1.486393 2.492610 2.885192 14 H 3.615483 4.603575 1.101180 2.162546 3.394440 15 H 3.933749 4.176630 2.161025 1.099698 2.170236 16 H 3.551670 3.303032 3.391895 2.171505 1.100331 17 H 2.565013 2.699302 3.787864 3.376565 2.155331 18 H 2.776009 3.937933 3.357878 3.862893 3.396447 19 H 4.072954 5.319826 2.119461 3.039915 3.541495 20 H 2.955208 4.405940 2.144004 3.358502 3.778050 21 H 3.794880 4.735499 3.179112 3.345844 2.872084 22 H 2.249786 3.341813 2.410565 3.317149 3.935036 23 H 1.092146 2.264670 3.444133 3.871128 3.479917 11 12 13 14 15 11 C 0.000000 12 C 1.489877 0.000000 13 C 2.506224 1.522057 0.000000 14 H 3.795000 3.511942 2.202566 0.000000 15 H 3.379687 3.959133 3.475102 2.503130 0.000000 16 H 2.169447 3.438164 3.979432 4.308168 2.505191 17 H 1.101263 2.227776 3.496041 4.864803 4.283311 18 H 2.163624 1.121027 2.182266 4.246439 4.962180 19 H 3.307667 2.164472 1.124965 2.560543 3.885841 20 H 3.212968 2.177239 1.121100 2.506483 4.286160 21 H 2.117316 1.126831 2.165706 4.135103 4.361066 22 H 3.777444 3.676227 2.847007 2.383592 3.890046 23 H 2.470538 2.557063 3.019580 4.185637 4.819094 16 17 18 19 20 16 H 0.000000 17 H 2.507452 0.000000 18 H 4.308574 2.492930 0.000000 19 H 4.572304 4.278936 2.829181 0.000000 20 H 4.875194 4.071570 2.304571 1.798468 0.000000 21 H 3.690625 2.676414 1.800263 2.256413 2.958719 22 H 4.833359 4.544502 3.871689 3.780457 2.417452 23 H 4.272186 2.641320 2.177137 4.087911 2.796778 21 22 23 21 H 0.000000 22 H 4.716398 0.000000 23 H 3.626799 2.717713 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.177401 0.070841 0.209352 2 8 0 -1.861138 2.287028 0.066916 3 8 0 -2.018013 -2.164012 0.121322 4 6 0 -1.524155 -1.102454 -0.230089 5 6 0 -0.336391 -0.713306 -1.058095 6 6 0 -0.260386 0.692656 -1.019633 7 6 0 -1.438784 1.185020 -0.252128 8 6 0 1.450463 -1.380175 0.025652 9 6 0 0.967600 -1.004428 1.266210 10 6 0 0.837581 0.358954 1.548464 11 6 0 1.167534 1.258849 0.551684 12 6 0 2.343308 0.953034 -0.310734 13 6 0 2.415451 -0.515816 -0.703077 14 1 0 1.408462 -2.432171 -0.297055 15 1 0 0.547700 -1.753395 1.953281 16 1 0 0.351243 0.688127 2.478974 17 1 0 0.849693 2.310116 0.632892 18 1 0 2.354321 1.602361 -1.224493 19 1 0 3.450445 -0.898710 -0.484615 20 1 0 2.264339 -0.625155 -1.808551 21 1 0 3.266759 1.216703 0.278727 22 1 0 -0.032658 -1.375826 -1.874653 23 1 0 0.258787 1.323090 -1.744750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489448 0.8518225 0.6483313 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8442423301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.010774 0.003106 0.011297 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484320818484E-01 A.U. after 14 cycles NFock= 13 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 8 0.000932691 0.004149928 0.000988217 2 8 0.005417107 0.001616125 0.000990561 3 8 -0.004963669 0.003562556 -0.003191103 4 6 -0.002798123 0.000185468 0.000325564 5 6 -0.006036929 -0.004600673 -0.009184593 6 6 0.011827441 -0.006479123 -0.002873351 7 6 0.000762873 -0.001072201 0.004946916 8 6 0.004169193 0.000732157 0.002565055 9 6 0.004146263 -0.002288459 0.004725777 10 6 -0.001959322 -0.006956708 -0.000146997 11 6 -0.008801029 0.006810985 0.001305978 12 6 0.000156157 0.000843898 -0.000864004 13 6 0.000251227 0.003158365 -0.001420986 14 1 0.000693958 -0.000273779 0.000883692 15 1 0.000132177 -0.000981320 0.000887884 16 1 0.000934543 -0.001316644 -0.002071489 17 1 -0.001337834 0.001806249 -0.000086281 18 1 0.000321942 -0.000273694 -0.000321168 19 1 0.000299957 0.000312779 0.000767709 20 1 0.000717260 0.000306889 -0.001262739 21 1 -0.000549439 0.000007735 -0.000419906 22 1 -0.003185259 0.001975976 0.003133020 23 1 -0.001131185 -0.001226508 0.000322245 ------------------------------------------------------------------- Cartesian Forces: Max 0.011827441 RMS 0.003344803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008444359 RMS 0.001711259 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 20 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 --- -0.05038 -0.00204 0.00300 0.01524 0.01672 Eigenvalues --- 0.01924 0.02168 0.02316 0.02500 0.02796 Eigenvalues --- 0.03143 0.03191 0.03520 0.03776 0.03890 Eigenvalues --- 0.04790 0.05150 0.05393 0.05883 0.06321 Eigenvalues --- 0.06516 0.06855 0.07334 0.07569 0.07982 Eigenvalues --- 0.08539 0.08896 0.09319 0.09906 0.10186 Eigenvalues --- 0.11742 0.12935 0.13722 0.14080 0.15392 Eigenvalues --- 0.15923 0.18258 0.18684 0.20624 0.24498 Eigenvalues --- 0.25017 0.26650 0.29088 0.29921 0.30607 Eigenvalues --- 0.31242 0.31357 0.31435 0.31725 0.32327 Eigenvalues --- 0.32686 0.32694 0.32968 0.33082 0.33889 Eigenvalues --- 0.34114 0.35746 0.41875 0.42875 0.48699 Eigenvalues --- 0.51046 0.96377 0.985061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R27 R12 D38 1 0.42218 0.39716 0.27328 0.23922 0.23684 D11 D33 D36 D14 D76 1 -0.19061 0.15211 0.13682 -0.13349 -0.12685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00514 0.00010 0.00534 -0.05038 2 R2 0.00173 0.00577 -0.00229 -0.00204 3 R3 -0.00029 -0.00589 -0.00159 0.00300 4 R4 -0.00023 -0.00767 0.00009 0.01524 5 R5 0.00413 0.00192 0.00004 0.01672 6 R6 0.06724 -0.11290 0.00032 0.01924 7 R7 -0.16513 0.39716 -0.00008 0.02168 8 R8 0.01348 -0.00205 -0.00034 0.02316 9 R9 0.00952 -0.00746 -0.00124 0.02500 10 R10 -0.17976 0.42218 0.00074 0.02796 11 R11 0.01222 -0.00753 -0.00084 0.03143 12 R12 0.37946 0.23922 -0.00107 0.03191 13 R13 0.04710 -0.05033 0.00083 0.03520 14 R14 0.02018 0.01378 0.00032 0.03776 15 R15 0.00710 0.00429 -0.00007 0.03890 16 R16 -0.04107 0.11637 -0.00003 0.04790 17 R17 -0.00251 0.01271 -0.00043 0.05150 18 R18 0.05140 -0.04118 0.00001 0.05393 19 R19 -0.00883 0.00296 -0.00012 0.05883 20 R20 0.01646 0.01252 -0.00013 0.06321 21 R21 0.00708 0.00080 -0.00063 0.06516 22 R22 0.00309 0.02981 0.00043 0.06855 23 R23 -0.00108 -0.00008 -0.00089 0.07334 24 R24 -0.00299 0.00305 -0.00009 0.07569 25 R25 -0.00211 0.00624 0.00074 0.07982 26 R26 -0.01437 -0.00956 0.00008 0.08539 27 R27 0.20803 0.27328 0.00155 0.08896 28 A1 0.01203 -0.01583 -0.00165 0.09319 29 A2 -0.00064 0.00014 -0.00047 0.09906 30 A3 0.00454 -0.01029 -0.00100 0.10186 31 A4 -0.00393 0.00987 0.00052 0.11742 32 A5 -0.01065 0.01315 0.00345 0.12935 33 A6 0.05587 -0.04547 0.00247 0.13722 34 A7 -0.02675 0.01302 0.00030 0.14080 35 A8 0.01010 -0.01400 0.00007 0.15392 36 A9 -0.04940 0.03589 -0.00042 0.15923 37 A10 0.09095 -0.05447 -0.00015 0.18258 38 A11 -0.00676 0.01986 -0.00017 0.18684 39 A12 -0.00878 0.01414 0.00233 0.20624 40 A13 -0.04800 0.01745 0.00139 0.24498 41 A14 0.09580 -0.00936 -0.00039 0.25017 42 A15 -0.02508 -0.00185 0.00054 0.26650 43 A16 0.09284 -0.07960 -0.00033 0.29088 44 A17 0.00033 0.00037 0.00108 0.29921 45 A18 0.00060 -0.01080 0.00085 0.30607 46 A19 0.08682 -0.03103 0.00034 0.31242 47 A20 -0.00074 0.01314 -0.00042 0.31357 48 A21 0.03465 0.10409 0.00026 0.31435 49 A22 -0.09862 0.00263 -0.00103 0.31725 50 A23 0.07424 -0.05174 0.00080 0.32327 51 A24 0.06738 -0.01762 -0.00014 0.32686 52 A25 0.01962 -0.02415 -0.00031 0.32694 53 A26 -0.04340 0.00463 0.00095 0.32968 54 A27 -0.01330 0.01046 -0.00074 0.33082 55 A28 0.00128 0.01710 -0.00208 0.33889 56 A29 -0.01716 0.02385 0.00149 0.34114 57 A30 -0.00495 0.01112 -0.00148 0.35746 58 A31 0.02541 -0.02977 0.00099 0.41875 59 A32 -0.01462 0.00371 -0.00052 0.42875 60 A33 0.01970 -0.03732 0.00469 0.48699 61 A34 -0.00283 0.04449 -0.01739 0.51046 62 A35 0.07298 -0.07505 -0.00141 0.96377 63 A36 0.06069 0.01110 -0.01071 0.98506 64 A37 0.02348 -0.04222 0.000001000.00000 65 A38 -0.04333 0.00535 0.000001000.00000 66 A39 -0.01680 0.02027 0.000001000.00000 67 A40 -0.00245 0.01753 0.000001000.00000 68 A41 -0.01629 0.01655 0.000001000.00000 69 A42 -0.00517 0.01614 0.000001000.00000 70 A43 0.01064 -0.01654 0.000001000.00000 71 A44 0.00495 0.00577 0.000001000.00000 72 A45 0.00350 -0.01641 0.000001000.00000 73 A46 0.00393 -0.00857 0.000001000.00000 74 A47 -0.01204 0.01561 0.000001000.00000 75 A48 0.00415 -0.03465 0.000001000.00000 76 A49 -0.00514 0.03269 0.000001000.00000 77 A50 0.00418 -0.01389 0.000001000.00000 78 A51 0.00794 -0.00226 0.000001000.00000 79 A52 0.00183 0.00022 0.000001000.00000 80 A53 -0.05208 -0.02372 0.000001000.00000 81 A54 -0.03275 -0.00052 0.000001000.00000 82 A55 -0.01436 -0.00025 0.000001000.00000 83 D1 0.00513 0.06940 0.000001000.00000 84 D2 -0.00512 -0.03014 0.000001000.00000 85 D3 -0.00360 -0.09391 0.000001000.00000 86 D4 0.00300 0.00073 0.000001000.00000 87 D5 0.07772 0.00730 0.000001000.00000 88 D6 0.00389 0.05162 0.000001000.00000 89 D7 0.03517 0.02159 0.000001000.00000 90 D8 0.16631 -0.06502 0.000001000.00000 91 D9 -0.00903 -0.07397 0.000001000.00000 92 D10 0.02225 -0.10399 0.000001000.00000 93 D11 0.15339 -0.19061 0.000001000.00000 94 D12 -0.00183 -0.05031 0.000001000.00000 95 D13 0.09934 -0.04774 0.000001000.00000 96 D14 0.19106 -0.13349 0.000001000.00000 97 D15 -0.06443 0.00133 0.000001000.00000 98 D16 0.03674 0.00391 0.000001000.00000 99 D17 0.12846 -0.08184 0.000001000.00000 100 D18 -0.17403 0.07113 0.000001000.00000 101 D19 -0.07285 0.07370 0.000001000.00000 102 D20 0.01887 -0.01204 0.000001000.00000 103 D21 -0.06176 0.02752 0.000001000.00000 104 D22 -0.04122 0.03469 0.000001000.00000 105 D23 -0.05865 0.02489 0.000001000.00000 106 D24 -0.04668 0.01773 0.000001000.00000 107 D25 -0.02614 0.02490 0.000001000.00000 108 D26 -0.04357 0.01510 0.000001000.00000 109 D27 -0.07026 0.03725 0.000001000.00000 110 D28 -0.04973 0.04442 0.000001000.00000 111 D29 -0.06715 0.03461 0.000001000.00000 112 D30 -0.04105 0.09119 0.000001000.00000 113 D31 0.14541 -0.04361 0.000001000.00000 114 D32 -0.00077 0.03286 0.000001000.00000 115 D33 0.00760 0.15211 0.000001000.00000 116 D34 0.05687 0.00192 0.000001000.00000 117 D35 -0.02461 0.01757 0.000001000.00000 118 D36 -0.01624 0.13682 0.000001000.00000 119 D37 -0.19168 0.11759 0.000001000.00000 120 D38 -0.18331 0.23684 0.000001000.00000 121 D39 -0.13405 0.08666 0.000001000.00000 122 D40 -0.02118 -0.00857 0.000001000.00000 123 D41 -0.03872 -0.01253 0.000001000.00000 124 D42 -0.02933 0.00215 0.000001000.00000 125 D43 0.00549 0.01175 0.000001000.00000 126 D44 -0.01206 0.00780 0.000001000.00000 127 D45 -0.00267 0.02247 0.000001000.00000 128 D46 -0.00651 0.00282 0.000001000.00000 129 D47 -0.02406 -0.00114 0.000001000.00000 130 D48 -0.01467 0.01354 0.000001000.00000 131 D49 -0.07984 0.07246 0.000001000.00000 132 D50 -0.07585 0.06393 0.000001000.00000 133 D51 -0.08528 0.08084 0.000001000.00000 134 D52 0.03528 -0.03012 0.000001000.00000 135 D53 0.06025 0.00259 0.000001000.00000 136 D54 0.15211 -0.08169 0.000001000.00000 137 D55 0.17708 -0.04898 0.000001000.00000 138 D56 -0.03099 0.02817 0.000001000.00000 139 D57 -0.00602 0.06088 0.000001000.00000 140 D58 -0.06000 0.04581 0.000001000.00000 141 D59 -0.05944 0.01378 0.000001000.00000 142 D60 -0.05768 0.01211 0.000001000.00000 143 D61 -0.18010 0.11670 0.000001000.00000 144 D62 -0.17954 0.08467 0.000001000.00000 145 D63 -0.17778 0.08300 0.000001000.00000 146 D64 -0.00294 0.01293 0.000001000.00000 147 D65 -0.00238 -0.01910 0.000001000.00000 148 D66 -0.00062 -0.02076 0.000001000.00000 149 D67 0.01045 -0.01501 0.000001000.00000 150 D68 0.02660 0.06880 0.000001000.00000 151 D69 -0.01146 -0.05156 0.000001000.00000 152 D70 0.00469 0.03225 0.000001000.00000 153 D71 -0.03385 0.04256 0.000001000.00000 154 D72 -0.13436 0.07111 0.000001000.00000 155 D73 0.03557 -0.04957 0.000001000.00000 156 D74 -0.05224 -0.03472 0.000001000.00000 157 D75 -0.15274 -0.00617 0.000001000.00000 158 D76 0.01719 -0.12685 0.000001000.00000 159 D77 -0.03555 0.01083 0.000001000.00000 160 D78 -0.01976 0.09373 0.000001000.00000 161 D79 -0.01859 0.05309 0.000001000.00000 162 D80 -0.02834 0.08565 0.000001000.00000 163 D81 -0.02021 0.07438 0.000001000.00000 164 D82 0.09157 -0.02590 0.000001000.00000 165 D83 0.08182 0.00667 0.000001000.00000 166 D84 0.08994 -0.00461 0.000001000.00000 167 D85 -0.07778 0.09289 0.000001000.00000 168 D86 -0.08754 0.12545 0.000001000.00000 169 D87 -0.07941 0.11418 0.000001000.00000 170 D88 0.05595 -0.05998 0.000001000.00000 171 D89 0.05554 -0.01623 0.000001000.00000 172 D90 0.04652 -0.00728 0.000001000.00000 173 D91 0.07106 -0.09792 0.000001000.00000 174 D92 0.07065 -0.05417 0.000001000.00000 175 D93 0.06163 -0.04522 0.000001000.00000 176 D94 0.06149 -0.08125 0.000001000.00000 177 D95 0.06107 -0.03750 0.000001000.00000 178 D96 0.05205 -0.02855 0.000001000.00000 179 D97 0.04142 0.01054 0.000001000.00000 180 D98 0.05484 -0.03111 0.000001000.00000 181 D99 0.04470 -0.01358 0.000001000.00000 182 D100 -0.16626 0.09181 0.000001000.00000 RFO step: Lambda0=5.595875088D-04 Lambda=-4.10849421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.06495559 RMS(Int)= 0.00887615 Iteration 2 RMS(Cart)= 0.00764881 RMS(Int)= 0.00127844 Iteration 3 RMS(Cart)= 0.00016919 RMS(Int)= 0.00126479 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00126479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67011 -0.00610 0.00000 -0.03219 -0.03156 2.63855 R2 2.67242 -0.00554 0.00000 -0.03186 -0.03238 2.64004 R3 2.31026 -0.00551 0.00000 -0.01573 -0.01573 2.29453 R4 2.31002 -0.00682 0.00000 -0.01409 -0.01409 2.29594 R5 2.83321 -0.00545 0.00000 -0.02991 -0.02900 2.80421 R6 2.66176 -0.00844 0.00000 -0.00379 -0.00358 2.65818 R7 4.14538 0.00290 0.00000 -0.11881 -0.12064 4.02474 R8 2.06833 -0.00075 0.00000 -0.00100 -0.00068 2.06765 R9 2.81570 -0.00402 0.00000 -0.02775 -0.02893 2.78677 R10 4.15248 0.00433 0.00000 -0.08888 -0.09019 4.06230 R11 2.06386 -0.00073 0.00000 -0.00110 -0.00110 2.06276 R12 6.24183 -0.00007 0.00000 -0.17143 -0.17035 6.07148 R13 2.61393 0.00404 0.00000 0.04563 0.04601 2.65993 R14 2.80888 0.00485 0.00000 0.00375 0.00339 2.81227 R15 2.08093 0.00083 0.00000 0.00230 0.00230 2.08323 R16 2.64250 0.00537 0.00000 -0.01525 -0.01486 2.62764 R17 2.07813 0.00122 0.00000 0.00261 0.00261 2.08074 R18 2.61319 0.00725 0.00000 0.04051 0.04073 2.65392 R19 2.07932 -0.00025 0.00000 -0.00856 -0.00900 2.07033 R20 2.81546 0.00130 0.00000 -0.00717 -0.00709 2.80837 R21 2.08109 0.00079 0.00000 0.00098 0.00098 2.08207 R22 2.87627 0.00232 0.00000 -0.00193 -0.00230 2.87397 R23 2.11843 0.00003 0.00000 -0.00347 -0.00347 2.11496 R24 2.12940 0.00002 0.00000 -0.00210 -0.00210 2.12730 R25 2.12588 0.00082 0.00000 0.00021 0.00021 2.12608 R26 2.11857 0.00079 0.00000 -0.00328 -0.00252 2.11605 R27 4.56832 -0.00118 0.00000 -0.05159 -0.05075 4.51758 A1 1.88732 -0.00186 0.00000 -0.01214 -0.00998 1.87734 A2 2.03189 -0.00131 0.00000 -0.00996 -0.01769 2.01420 A3 1.89916 0.00169 0.00000 0.01497 0.01139 1.91055 A4 2.35213 -0.00038 0.00000 -0.00553 -0.01325 2.33889 A5 1.86163 -0.00048 0.00000 -0.00578 -0.00429 1.85734 A6 1.86875 -0.00083 0.00000 -0.05678 -0.05684 1.81191 A7 2.06548 0.00098 0.00000 0.00914 0.00910 2.07458 A8 1.81935 0.00224 0.00000 0.02011 0.01815 1.83750 A9 2.22635 -0.00046 0.00000 -0.00619 -0.00726 2.21909 A10 1.52930 -0.00143 0.00000 0.03464 0.03566 1.56496 A11 1.87678 0.00008 0.00000 -0.01261 -0.01295 1.86383 A12 1.88787 0.00114 0.00000 0.01194 0.00939 1.89725 A13 2.19408 -0.00016 0.00000 0.00636 0.00615 2.20024 A14 1.63127 0.00005 0.00000 0.03366 0.03478 1.66606 A15 2.12610 0.00013 0.00000 -0.01755 -0.01835 2.10775 A16 1.58793 -0.00115 0.00000 0.00819 0.00929 1.59721 A17 2.03151 -0.00076 0.00000 -0.01173 -0.01257 2.01894 A18 1.89738 0.00058 0.00000 0.01697 0.01591 1.91329 A19 1.46531 -0.00022 0.00000 0.02079 0.02222 1.48753 A20 2.35395 0.00021 0.00000 -0.00326 -0.00417 2.34978 A21 1.67805 -0.00054 0.00000 0.02210 0.02198 1.70003 A22 1.51837 0.00172 0.00000 0.02643 0.02484 1.54322 A23 1.64702 -0.00024 0.00000 0.03723 0.03674 1.68377 A24 1.68085 -0.00170 0.00000 0.02172 0.02124 1.70209 A25 1.68562 0.00134 0.00000 0.03770 0.03865 1.72428 A26 2.10408 0.00128 0.00000 -0.00789 -0.00907 2.09501 A27 2.10485 -0.00104 0.00000 -0.02445 -0.02653 2.07831 A28 2.02264 -0.00003 0.00000 -0.00076 -0.00254 2.02010 A29 2.06956 -0.00181 0.00000 -0.00913 -0.00952 2.06003 A30 2.10438 0.00119 0.00000 0.00384 0.00400 2.10838 A31 2.09719 0.00051 0.00000 0.00757 0.00759 2.10478 A32 2.05647 -0.00014 0.00000 -0.01576 -0.01651 2.03996 A33 2.09841 -0.00002 0.00000 0.01592 0.01605 2.11446 A34 2.11806 0.00014 0.00000 0.00514 0.00501 2.12307 A35 1.76473 -0.00221 0.00000 -0.02135 -0.02278 1.74194 A36 1.61682 -0.00005 0.00000 0.05620 0.05601 1.67283 A37 1.68218 0.00107 0.00000 0.02238 0.02378 1.70596 A38 2.06232 0.00107 0.00000 -0.00205 -0.00176 2.06056 A39 2.09347 0.00003 0.00000 -0.00094 -0.00086 2.09261 A40 2.05601 -0.00063 0.00000 -0.01966 -0.02151 2.03450 A41 1.96568 0.00020 0.00000 0.00534 0.00467 1.97035 A42 1.93980 -0.00018 0.00000 -0.00898 -0.00862 1.93118 A43 1.87120 -0.00025 0.00000 0.00150 0.00155 1.87274 A44 1.92666 -0.00033 0.00000 0.00202 0.00156 1.92822 A45 1.89844 0.00055 0.00000 0.00203 0.00290 1.90134 A46 1.85752 0.00003 0.00000 -0.00211 -0.00223 1.85529 A47 1.98672 0.00033 0.00000 -0.01633 -0.01631 1.97042 A48 1.87985 -0.00052 0.00000 -0.01424 -0.01451 1.86535 A49 1.91688 0.00049 0.00000 0.01277 0.01289 1.92977 A50 1.89865 0.00060 0.00000 0.00467 0.00472 1.90337 A51 1.91974 -0.00100 0.00000 0.00197 0.00120 1.92095 A52 1.85699 0.00011 0.00000 0.01270 0.01333 1.87032 A53 1.14318 -0.00022 0.00000 -0.00466 -0.00663 1.13655 A54 1.75719 -0.00066 0.00000 -0.01462 -0.01555 1.74165 A55 1.62614 0.00187 0.00000 0.03729 0.03528 1.66142 D1 3.10520 0.00074 0.00000 0.22969 0.22890 -2.94908 D2 -0.03880 0.00001 0.00000 0.05007 0.05020 0.01140 D3 -3.11863 -0.00090 0.00000 -0.11647 -0.11562 3.04893 D4 -0.00099 0.00011 0.00000 -0.04763 -0.04729 -0.04828 D5 -1.48016 -0.00156 0.00000 -0.08070 -0.07974 -1.55990 D6 0.06540 -0.00007 0.00000 -0.03368 -0.03450 0.03090 D7 2.00505 0.00189 0.00000 -0.03839 -0.04001 1.96503 D8 -2.59073 0.00006 0.00000 -0.02645 -0.02759 -2.61832 D9 -3.07923 -0.00100 0.00000 -0.26026 -0.25965 2.94431 D10 -1.13958 0.00096 0.00000 -0.26497 -0.26516 -1.40475 D11 0.54783 -0.00087 0.00000 -0.25303 -0.25274 0.29509 D12 -0.06404 0.00022 0.00000 0.00528 0.00604 -0.05800 D13 1.67796 0.00073 0.00000 0.04253 0.04338 1.72135 D14 -2.77337 0.00006 0.00000 0.06682 0.06723 -2.70614 D15 -2.03777 0.00038 0.00000 0.06244 0.06358 -1.97418 D16 -0.29577 0.00089 0.00000 0.09968 0.10093 -0.19484 D17 1.53608 0.00021 0.00000 0.12398 0.12478 1.66086 D18 2.53296 0.00060 0.00000 0.00285 0.00453 2.53749 D19 -2.00822 0.00112 0.00000 0.04010 0.04187 -1.96635 D20 -0.17637 0.00044 0.00000 0.06439 0.06572 -0.11065 D21 -0.70860 0.00095 0.00000 -0.06545 -0.06562 -0.77422 D22 -2.82787 -0.00004 0.00000 -0.06738 -0.06763 -2.89550 D23 1.41221 0.00007 0.00000 -0.07754 -0.07755 1.33466 D24 1.26003 0.00106 0.00000 -0.08605 -0.08562 1.17441 D25 -0.85924 0.00007 0.00000 -0.08798 -0.08763 -0.94687 D26 -2.90235 0.00018 0.00000 -0.09815 -0.09755 -2.99989 D27 -2.78498 0.00050 0.00000 -0.07948 -0.07867 -2.86365 D28 1.37894 -0.00049 0.00000 -0.08142 -0.08068 1.29825 D29 -0.66417 -0.00039 0.00000 -0.09158 -0.09060 -0.75477 D30 -2.69344 0.00023 0.00000 0.07298 0.07547 -2.61796 D31 1.04728 0.00026 0.00000 0.08027 0.08147 1.12875 D32 0.04265 -0.00016 0.00000 0.02596 0.02530 0.06795 D33 -3.12922 0.00110 0.00000 0.11291 0.11179 -3.01743 D34 1.48399 0.00014 0.00000 0.05556 0.05642 1.54042 D35 -1.88219 -0.00141 0.00000 0.00345 0.00537 -1.87683 D36 1.22912 -0.00014 0.00000 0.09040 0.09186 1.32098 D37 2.77240 -0.00009 0.00000 -0.02555 -0.02471 2.74769 D38 -0.39947 0.00117 0.00000 0.06140 0.06178 -0.33769 D39 -2.06944 0.00022 0.00000 0.00404 0.00642 -2.06303 D40 -0.71690 -0.00145 0.00000 -0.11751 -0.11680 -0.83370 D41 1.36662 -0.00072 0.00000 -0.10899 -0.10870 1.25792 D42 -2.85086 -0.00125 0.00000 -0.11783 -0.11696 -2.96782 D43 1.19814 -0.00114 0.00000 -0.11634 -0.11550 1.08264 D44 -3.00153 -0.00041 0.00000 -0.10782 -0.10740 -3.10893 D45 -0.93582 -0.00094 0.00000 -0.11666 -0.11566 -1.05149 D46 -2.95649 -0.00111 0.00000 -0.13133 -0.13043 -3.08692 D47 -0.87298 -0.00038 0.00000 -0.12281 -0.12233 -0.99531 D48 1.19273 -0.00090 0.00000 -0.13165 -0.13059 1.06214 D49 1.82487 0.00038 0.00000 -0.07329 -0.07332 1.75155 D50 -2.43386 -0.00037 0.00000 -0.08514 -0.08514 -2.51899 D51 -0.08075 0.00000 0.00000 -0.08506 -0.08481 -0.16556 D52 -1.21033 0.00165 0.00000 0.03411 0.03537 -1.17496 D53 1.76533 0.00092 0.00000 0.05036 0.05075 1.81608 D54 0.53434 -0.00026 0.00000 0.08101 0.08105 0.61539 D55 -2.77318 -0.00100 0.00000 0.09726 0.09643 -2.67676 D56 -2.96075 0.00041 0.00000 -0.02862 -0.02648 -2.98723 D57 0.01491 -0.00032 0.00000 -0.01237 -0.01110 0.00380 D58 1.29338 -0.00112 0.00000 -0.00677 -0.00736 1.28601 D59 -2.88317 -0.00052 0.00000 -0.02123 -0.02136 -2.90453 D60 -0.86772 -0.00042 0.00000 -0.00732 -0.00688 -0.87460 D61 -0.43224 -0.00005 0.00000 -0.06240 -0.06176 -0.49400 D62 1.67439 0.00055 0.00000 -0.07687 -0.07576 1.59864 D63 -2.59333 0.00064 0.00000 -0.06295 -0.06128 -2.65462 D64 3.04695 -0.00048 0.00000 0.04683 0.04695 3.09390 D65 -1.12960 0.00012 0.00000 0.03237 0.03296 -1.09665 D66 0.88586 0.00021 0.00000 0.04628 0.04743 0.93329 D67 0.02982 -0.00104 0.00000 -0.04186 -0.04195 -0.01213 D68 3.02014 -0.00119 0.00000 -0.00264 -0.00336 3.01678 D69 -2.94654 -0.00038 0.00000 -0.05768 -0.05694 -3.00349 D70 0.04378 -0.00053 0.00000 -0.01846 -0.01836 0.02542 D71 1.05886 0.00039 0.00000 0.04275 0.04224 1.10110 D72 -0.67093 0.00141 0.00000 -0.01015 -0.00960 -0.68054 D73 2.87601 0.00027 0.00000 0.05565 0.05592 2.93193 D74 -1.92967 0.00055 0.00000 0.00210 0.00245 -1.92722 D75 2.62372 0.00157 0.00000 -0.05079 -0.04939 2.57433 D76 -0.11252 0.00043 0.00000 0.01500 0.01613 -0.09638 D77 -1.87961 0.00101 0.00000 0.01944 0.02020 -1.85941 D78 1.10528 0.00084 0.00000 0.05828 0.05882 1.16410 D79 -1.09800 0.00151 0.00000 0.02451 0.02613 -1.07187 D80 1.07428 0.00108 0.00000 0.02429 0.02505 1.09933 D81 3.09759 0.00088 0.00000 0.01785 0.01872 3.11631 D82 0.71875 -0.00086 0.00000 0.03128 0.03141 0.75016 D83 2.89103 -0.00129 0.00000 0.03106 0.03033 2.92136 D84 -1.36884 -0.00149 0.00000 0.02462 0.02399 -1.34485 D85 -2.81944 0.00040 0.00000 -0.02882 -0.02729 -2.84673 D86 -0.64716 -0.00003 0.00000 -0.02904 -0.02837 -0.67553 D87 1.37615 -0.00023 0.00000 -0.03548 -0.03470 1.34145 D88 -0.16975 -0.00018 0.00000 0.00861 0.00861 -0.16114 D89 -2.26582 -0.00015 0.00000 0.03401 0.03404 -2.23178 D90 1.98979 -0.00006 0.00000 0.01498 0.01454 2.00433 D91 -2.34923 0.00018 0.00000 0.01488 0.01528 -2.33396 D92 1.83788 0.00020 0.00000 0.04028 0.04071 1.87859 D93 -0.18970 0.00029 0.00000 0.02125 0.02120 -0.16849 D94 1.90198 0.00000 0.00000 0.01511 0.01538 1.91736 D95 -0.19409 0.00002 0.00000 0.04051 0.04082 -0.15327 D96 -2.22167 0.00011 0.00000 0.02148 0.02131 -2.20035 D97 0.41245 0.00068 0.00000 0.01038 0.01149 0.42394 D98 -1.78724 0.00062 0.00000 0.02077 0.02234 -1.76489 D99 2.44235 0.00038 0.00000 0.00703 0.00842 2.45078 D100 0.67251 0.00069 0.00000 -0.08800 -0.08888 0.58363 Item Value Threshold Converged? Maximum Force 0.008444 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.297520 0.001800 NO RMS Displacement 0.066741 0.001200 NO Predicted change in Energy=-3.148161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.189885 -7.135057 0.536048 2 8 0 -3.139745 -6.742937 -0.433667 3 8 0 0.896027 -6.993475 1.250289 4 6 0 -0.132522 -6.379637 1.046798 5 6 0 -0.476003 -4.937695 0.977093 6 6 0 -1.778437 -4.864240 0.450853 7 6 0 -2.186464 -6.244428 0.129412 8 6 0 -0.662036 -4.359950 3.018577 9 6 0 -1.409764 -5.478363 3.432493 10 6 0 -2.702765 -5.618386 2.940565 11 6 0 -3.164888 -4.614038 2.074508 12 6 0 -2.793817 -3.206691 2.374914 13 6 0 -1.338865 -3.054324 2.790668 14 1 0 0.408368 -4.305785 3.276613 15 1 0 -0.938727 -6.289393 4.009321 16 1 0 -3.287952 -6.524022 3.134609 17 1 0 -4.093520 -4.767300 1.501724 18 1 0 -3.023509 -2.543318 1.503271 19 1 0 -1.291696 -2.488078 3.761717 20 1 0 -0.782869 -2.450688 2.028849 21 1 0 -3.453187 -2.859432 3.218645 22 1 0 0.329721 -4.208300 0.850757 23 1 0 -2.208109 -4.015830 -0.084961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.212704 0.000000 3 O 2.209348 4.380175 0.000000 4 C 1.396260 3.371521 1.214956 0.000000 5 C 2.352137 3.513497 2.486631 1.483925 0.000000 6 C 2.347394 2.482949 3.510769 2.315300 1.406648 7 C 1.397047 1.214214 3.364400 2.253565 2.313393 8 C 3.760691 4.871926 3.534100 2.871834 2.129802 9 C 3.344007 4.420314 3.517706 2.852225 2.682019 10 C 3.220373 3.583435 4.207043 3.282074 3.045822 11 C 3.552890 3.289952 4.778294 3.656333 2.922187 12 C 4.624509 4.529109 5.405503 4.349019 3.212871 13 C 4.664535 5.219710 4.783767 3.943863 2.753302 14 H 4.250870 5.682869 3.401100 3.092814 2.543465 15 H 3.583554 4.978989 3.387376 3.071588 3.351956 16 H 3.395257 3.578056 4.612671 3.786363 3.883088 17 H 3.869095 2.925502 5.469429 4.300708 3.659331 18 H 5.038032 4.626234 5.935543 4.825300 3.535491 19 H 5.657713 6.254627 5.602857 4.884537 3.797382 20 H 4.933297 5.481080 4.905279 4.101708 2.717639 21 H 5.531712 5.340341 6.315093 5.304298 4.267008 22 H 3.312725 4.484565 2.870109 2.228632 1.094152 23 H 3.339463 2.902870 4.503880 3.343131 2.231140 6 7 8 9 10 6 C 0.000000 7 C 1.474696 0.000000 8 C 2.844972 3.771261 0.000000 9 C 3.066471 3.478572 1.407576 0.000000 10 C 2.760758 2.925932 2.398817 1.390486 0.000000 11 C 2.149675 2.720088 2.687024 2.381521 1.404396 12 C 2.735046 3.826095 2.507748 2.862616 2.478815 13 C 2.990611 4.239985 1.488187 2.508571 2.908111 14 H 3.616477 4.516233 1.102398 2.169065 3.393376 15 H 3.924139 4.075851 2.186523 1.101080 2.168944 16 H 3.498008 3.212889 3.404719 2.170191 1.095570 17 H 2.544275 2.775249 3.773839 3.381719 2.174583 18 H 2.836278 4.035635 3.342583 3.865302 3.409507 19 H 4.104252 5.301360 2.110127 3.010670 3.530473 20 H 3.050649 4.468825 2.153937 3.395589 3.814647 21 H 3.805879 4.754592 3.175233 3.328680 2.872680 22 H 2.243771 3.316224 2.388729 3.362176 3.943553 23 H 1.091566 2.238990 3.484353 3.892152 3.459289 11 12 13 14 15 11 C 0.000000 12 C 1.486124 0.000000 13 C 2.505984 1.520839 0.000000 14 H 3.782623 3.503578 2.203434 0.000000 15 H 3.392066 3.951670 3.480072 2.507236 0.000000 16 H 2.187921 3.438894 3.994502 4.313181 2.517744 17 H 1.101784 2.210699 3.490528 4.861093 4.307845 18 H 2.152715 1.119189 2.180951 4.246035 4.965852 19 H 3.297762 2.167024 1.125076 2.535666 3.825689 20 H 3.218102 2.176054 1.119766 2.533248 4.322293 21 H 2.114429 1.125717 2.165988 4.123943 4.325773 22 H 3.724847 3.617011 2.806973 2.429087 3.989541 23 H 2.436511 2.654948 3.154255 4.269685 4.852172 16 17 18 19 20 16 H 0.000000 17 H 2.530084 0.000000 18 H 4.310127 2.467999 0.000000 19 H 4.546114 4.260592 2.846543 0.000000 20 H 4.908176 4.074918 2.303319 1.806415 0.000000 21 H 3.669276 2.645337 1.796401 2.259397 2.951827 22 H 4.864783 4.505696 3.800276 3.749913 2.390598 23 H 4.221697 2.576247 2.314228 4.239195 2.991516 21 22 23 21 H 0.000000 22 H 4.662267 0.000000 23 H 3.715009 2.711678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.108831 0.076697 0.292362 2 8 0 -1.885637 2.257078 -0.011251 3 8 0 -2.101603 -2.117531 0.034435 4 6 0 -1.489463 -1.087482 -0.166565 5 6 0 -0.328758 -0.727386 -1.018111 6 6 0 -0.254763 0.677313 -1.016053 7 6 0 -1.408751 1.163530 -0.237187 8 6 0 1.353737 -1.379768 0.113112 9 6 0 0.915097 -0.878735 1.353206 10 6 0 0.841519 0.500745 1.511549 11 6 0 1.229182 1.287380 0.414621 12 6 0 2.401121 0.843812 -0.384360 13 6 0 2.399634 -0.652526 -0.656249 14 1 0 1.279947 -2.461904 -0.083910 15 1 0 0.506359 -1.553579 2.121251 16 1 0 0.399085 0.945269 2.409839 17 1 0 1.007710 2.366649 0.407196 18 1 0 2.463881 1.416113 -1.344108 19 1 0 3.391763 -1.083149 -0.346346 20 1 0 2.284878 -0.843427 -1.753639 21 1 0 3.325196 1.107716 0.201882 22 1 0 -0.038089 -1.403106 -1.828099 23 1 0 0.196514 1.298166 -1.792202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2759467 0.8534559 0.6542733 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4313000955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.023503 0.000802 0.009420 Ang= 2.90 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) = -0.473913687464E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 8 -0.001853830 -0.013371521 0.003579719 2 8 -0.017319674 -0.006932345 -0.007357460 3 8 0.013632656 -0.008176656 0.011855401 4 6 0.010219382 0.004479953 -0.014606061 5 6 0.006245585 0.012168414 0.021579129 6 6 -0.014114666 0.010399054 0.004315667 7 6 -0.003186245 0.002049838 -0.004245510 8 6 0.003146431 -0.009843631 -0.004454124 9 6 -0.000252888 0.002090179 -0.000458810 10 6 0.004526092 0.004771456 0.000922825 11 6 0.000203405 -0.003858460 -0.005530520 12 6 0.000171459 0.003458453 -0.000086216 13 6 -0.001145427 -0.000559092 0.001265433 14 1 0.000583233 -0.000318137 -0.000512199 15 1 0.000386273 0.000970789 -0.000455496 16 1 -0.000814929 -0.002696512 -0.001892777 17 1 -0.000540735 -0.000349591 -0.000146121 18 1 0.000623856 0.000609477 -0.001832387 19 1 -0.000002255 0.001821724 -0.000090054 20 1 0.001323019 0.000117233 -0.000746386 21 1 -0.000776742 0.000479058 0.000477053 22 1 -0.001235964 0.001547899 -0.000675376 23 1 0.000181963 0.001142419 -0.000905730 ------------------------------------------------------------------- Cartesian Forces: Max 0.021579129 RMS 0.006146589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019855807 RMS 0.003453251 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 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 --- -0.05592 0.00272 0.00299 0.01680 0.01782 Eigenvalues --- 0.01961 0.02286 0.02357 0.02656 0.02875 Eigenvalues --- 0.03211 0.03305 0.03551 0.03831 0.03975 Eigenvalues --- 0.04765 0.05039 0.05364 0.05873 0.06274 Eigenvalues --- 0.06391 0.06882 0.07299 0.07475 0.07706 Eigenvalues --- 0.08568 0.08823 0.09383 0.09882 0.10243 Eigenvalues --- 0.11495 0.12808 0.13772 0.13964 0.15407 Eigenvalues --- 0.15966 0.18229 0.18718 0.20811 0.24318 Eigenvalues --- 0.24489 0.26580 0.28879 0.29985 0.30590 Eigenvalues --- 0.31236 0.31352 0.31435 0.31719 0.32463 Eigenvalues --- 0.32687 0.32696 0.32947 0.33020 0.33922 Eigenvalues --- 0.34123 0.35680 0.41857 0.42916 0.48872 Eigenvalues --- 0.51623 0.96377 0.990531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R27 R12 D38 1 0.43308 0.42006 0.27454 0.27257 0.20148 D14 D61 D86 R6 D76 1 -0.14165 0.12326 0.12166 -0.12014 -0.11887 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00754 -0.00398 -0.01103 -0.05592 2 R2 0.00669 0.00099 -0.00094 0.00272 3 R3 0.00204 -0.00857 -0.00017 0.00299 4 R4 0.00184 -0.01021 0.00047 0.01680 5 R5 0.00721 0.00036 0.00379 0.01782 6 R6 0.06858 -0.12014 -0.00082 0.01961 7 R7 -0.16434 0.42006 0.00318 0.02286 8 R8 0.01387 -0.00174 -0.00165 0.02357 9 R9 0.01451 -0.01344 0.00465 0.02656 10 R10 -0.18135 0.43308 0.00122 0.02875 11 R11 0.01281 -0.00816 0.00109 0.03211 12 R12 0.39924 0.27257 0.00082 0.03305 13 R13 0.04389 -0.05683 -0.00119 0.03551 14 R14 0.02016 0.00852 0.00080 0.03831 15 R15 0.00700 0.00322 -0.00112 0.03975 16 R16 -0.03669 0.11527 -0.00079 0.04765 17 R17 -0.00300 0.01235 0.00102 0.05039 18 R18 0.04612 -0.04949 -0.00008 0.05364 19 R19 -0.00697 0.00273 0.00232 0.05873 20 R20 0.01942 0.00976 -0.00014 0.06274 21 R21 0.00718 0.00008 -0.00102 0.06391 22 R22 0.00431 0.02788 0.00301 0.06882 23 R23 -0.00056 -0.00067 -0.00045 0.07299 24 R24 -0.00279 0.00254 -0.00149 0.07475 25 R25 -0.00223 0.00523 -0.00200 0.07706 26 R26 -0.01144 -0.00815 0.00131 0.08568 27 R27 0.21010 0.27454 -0.00094 0.08823 28 A1 0.01381 -0.01447 -0.00094 0.09383 29 A2 0.00242 -0.00607 -0.00134 0.09882 30 A3 0.00251 -0.01110 -0.00038 0.10243 31 A4 -0.00113 0.00453 -0.00073 0.11495 32 A5 -0.00777 0.01296 0.00085 0.12808 33 A6 0.06343 -0.02547 -0.00143 0.13772 34 A7 -0.02694 0.01235 -0.00473 0.13964 35 A8 0.00699 -0.01812 0.00053 0.15407 36 A9 -0.05369 0.03386 0.00094 0.15966 37 A10 0.08951 -0.06236 -0.00007 0.18229 38 A11 -0.00785 0.02208 -0.00375 0.18718 39 A12 -0.01017 0.01310 -0.01044 0.20811 40 A13 -0.05315 0.01588 -0.00365 0.24318 41 A14 0.09355 -0.01982 -0.00123 0.24489 42 A15 -0.02740 0.00494 -0.00325 0.26580 43 A16 0.09369 -0.07464 -0.00126 0.28879 44 A17 -0.00006 -0.00274 -0.00022 0.29985 45 A18 -0.00037 -0.01159 0.00410 0.30590 46 A19 0.08772 -0.03307 -0.00008 0.31236 47 A20 0.00064 0.01047 -0.00016 0.31352 48 A21 0.03353 0.08928 0.00000 0.31435 49 A22 -0.10740 -0.00030 0.00315 0.31719 50 A23 0.07141 -0.05842 -0.00309 0.32463 51 A24 0.06443 -0.02037 0.00025 0.32687 52 A25 0.01734 -0.03218 0.00004 0.32696 53 A26 -0.05010 0.00981 0.00506 0.32947 54 A27 -0.01498 0.02183 0.00117 0.33020 55 A28 -0.00379 0.01813 -0.00461 0.33922 56 A29 -0.01714 0.02384 0.00264 0.34123 57 A30 -0.00518 0.01088 -0.00070 0.35680 58 A31 0.02528 -0.03141 0.00145 0.41857 59 A32 -0.01204 0.00624 0.00953 0.42916 60 A33 0.02216 -0.04095 0.01177 0.48872 61 A34 -0.00883 0.04104 0.02445 0.51623 62 A35 0.07547 -0.06184 -0.00048 0.96377 63 A36 0.05471 -0.00727 0.02939 0.99053 64 A37 0.02320 -0.04363 0.000001000.00000 65 A38 -0.04738 0.00780 0.000001000.00000 66 A39 -0.01956 0.02004 0.000001000.00000 67 A40 -0.00355 0.02459 0.000001000.00000 68 A41 -0.01739 0.01444 0.000001000.00000 69 A42 -0.00347 0.01614 0.000001000.00000 70 A43 0.01007 -0.01442 0.000001000.00000 71 A44 0.00410 0.00340 0.000001000.00000 72 A45 0.00389 -0.01399 0.000001000.00000 73 A46 0.00446 -0.00813 0.000001000.00000 74 A47 -0.01067 0.02025 0.000001000.00000 75 A48 0.00676 -0.03129 0.000001000.00000 76 A49 -0.00723 0.02604 0.000001000.00000 77 A50 0.00359 -0.01408 0.000001000.00000 78 A51 0.00775 -0.00295 0.000001000.00000 79 A52 0.00044 -0.00043 0.000001000.00000 80 A53 -0.05240 -0.01745 0.000001000.00000 81 A54 -0.03332 0.00799 0.000001000.00000 82 A55 -0.02607 -0.00688 0.000001000.00000 83 D1 -0.02912 0.00461 0.000001000.00000 84 D2 -0.01193 -0.05255 0.000001000.00000 85 D3 0.01463 -0.05108 0.000001000.00000 86 D4 0.01072 0.02135 0.000001000.00000 87 D5 0.09349 0.03243 0.000001000.00000 88 D6 0.00790 0.06639 0.000001000.00000 89 D7 0.03865 0.04077 0.000001000.00000 90 D8 0.17347 -0.04420 0.000001000.00000 91 D9 0.03021 -0.00779 0.000001000.00000 92 D10 0.06097 -0.03341 0.000001000.00000 93 D11 0.19578 -0.11838 0.000001000.00000 94 D12 -0.00085 -0.05211 0.000001000.00000 95 D13 0.09704 -0.06032 0.000001000.00000 96 D14 0.18568 -0.14165 0.000001000.00000 97 D15 -0.07140 -0.02139 0.000001000.00000 98 D16 0.02649 -0.02960 0.000001000.00000 99 D17 0.11513 -0.11092 0.000001000.00000 100 D18 -0.17274 0.06172 0.000001000.00000 101 D19 -0.07485 0.05351 0.000001000.00000 102 D20 0.01379 -0.02781 0.000001000.00000 103 D21 -0.05636 0.04351 0.000001000.00000 104 D22 -0.03453 0.05088 0.000001000.00000 105 D23 -0.05030 0.04443 0.000001000.00000 106 D24 -0.03748 0.04105 0.000001000.00000 107 D25 -0.01565 0.04842 0.000001000.00000 108 D26 -0.03141 0.04198 0.000001000.00000 109 D27 -0.06191 0.05154 0.000001000.00000 110 D28 -0.04008 0.05891 0.000001000.00000 111 D29 -0.05585 0.05246 0.000001000.00000 112 D30 -0.04838 0.06272 0.000001000.00000 113 D31 0.13856 -0.06476 0.000001000.00000 114 D32 -0.00655 0.02188 0.000001000.00000 115 D33 -0.01147 0.11432 0.000001000.00000 116 D34 0.04799 -0.01266 0.000001000.00000 117 D35 -0.02778 0.01019 0.000001000.00000 118 D36 -0.03271 0.10263 0.000001000.00000 119 D37 -0.19033 0.10904 0.000001000.00000 120 D38 -0.19525 0.20148 0.000001000.00000 121 D39 -0.13579 0.07449 0.000001000.00000 122 D40 -0.00708 0.02311 0.000001000.00000 123 D41 -0.02575 0.01589 0.000001000.00000 124 D42 -0.01366 0.03143 0.000001000.00000 125 D43 0.01905 0.04205 0.000001000.00000 126 D44 0.00039 0.03483 0.000001000.00000 127 D45 0.01248 0.05037 0.000001000.00000 128 D46 0.01165 0.03576 0.000001000.00000 129 D47 -0.00701 0.02854 0.000001000.00000 130 D48 0.00507 0.04408 0.000001000.00000 131 D49 -0.07052 0.09052 0.000001000.00000 132 D50 -0.06247 0.08156 0.000001000.00000 133 D51 -0.07553 0.10018 0.000001000.00000 134 D52 0.03251 -0.03519 0.000001000.00000 135 D53 0.05689 -0.01315 0.000001000.00000 136 D54 0.14041 -0.09293 0.000001000.00000 137 D55 0.16480 -0.07089 0.000001000.00000 138 D56 -0.02690 0.03208 0.000001000.00000 139 D57 -0.00251 0.05412 0.000001000.00000 140 D58 -0.05979 0.04403 0.000001000.00000 141 D59 -0.05720 0.01792 0.000001000.00000 142 D60 -0.05662 0.01326 0.000001000.00000 143 D61 -0.17127 0.12326 0.000001000.00000 144 D62 -0.16868 0.09715 0.000001000.00000 145 D63 -0.16810 0.09249 0.000001000.00000 146 D64 -0.00699 0.00121 0.000001000.00000 147 D65 -0.00440 -0.02490 0.000001000.00000 148 D66 -0.00382 -0.02956 0.000001000.00000 149 D67 0.01666 -0.00785 0.000001000.00000 150 D68 0.02874 0.05737 0.000001000.00000 151 D69 -0.00494 -0.03364 0.000001000.00000 152 D70 0.00713 0.03158 0.000001000.00000 153 D71 -0.03839 0.02637 0.000001000.00000 154 D72 -0.13256 0.06862 0.000001000.00000 155 D73 0.03134 -0.05899 0.000001000.00000 156 D74 -0.05267 -0.03350 0.000001000.00000 157 D75 -0.14683 0.00874 0.000001000.00000 158 D76 0.01706 -0.11887 0.000001000.00000 159 D77 -0.04101 0.00504 0.000001000.00000 160 D78 -0.02844 0.07079 0.000001000.00000 161 D79 -0.02059 0.04561 0.000001000.00000 162 D80 -0.03083 0.07328 0.000001000.00000 163 D81 -0.02164 0.06390 0.000001000.00000 164 D82 0.08693 -0.02836 0.000001000.00000 165 D83 0.07669 -0.00069 0.000001000.00000 166 D84 0.08588 -0.01007 0.000001000.00000 167 D85 -0.07533 0.09398 0.000001000.00000 168 D86 -0.08557 0.12166 0.000001000.00000 169 D87 -0.07638 0.11228 0.000001000.00000 170 D88 0.05611 -0.06086 0.000001000.00000 171 D89 0.05190 -0.02489 0.000001000.00000 172 D90 0.04478 -0.01437 0.000001000.00000 173 D91 0.07045 -0.09544 0.000001000.00000 174 D92 0.06624 -0.05947 0.000001000.00000 175 D93 0.05912 -0.04895 0.000001000.00000 176 D94 0.06045 -0.07932 0.000001000.00000 177 D95 0.05623 -0.04335 0.000001000.00000 178 D96 0.04912 -0.03283 0.000001000.00000 179 D97 0.04151 0.00647 0.000001000.00000 180 D98 0.05481 -0.03605 0.000001000.00000 181 D99 0.04599 -0.01731 0.000001000.00000 182 D100 -0.15833 0.10736 0.000001000.00000 RFO step: Lambda0=2.096834685D-03 Lambda=-6.04916791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01962119 RMS(Int)= 0.00070080 Iteration 2 RMS(Cart)= 0.00051489 RMS(Int)= 0.00038183 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00038183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63855 0.01616 0.00000 0.03043 0.03073 2.66928 R2 2.64004 0.01599 0.00000 0.03289 0.03255 2.67259 R3 2.29453 0.01986 0.00000 0.01655 0.01655 2.31108 R4 2.29594 0.01766 0.00000 0.01339 0.01339 2.30932 R5 2.80421 0.01150 0.00000 0.02500 0.02553 2.82974 R6 2.65818 0.01601 0.00000 0.00528 0.00521 2.66339 R7 4.02474 -0.00667 0.00000 0.06322 0.06314 4.08789 R8 2.06765 -0.00013 0.00000 -0.00060 -0.00065 2.06700 R9 2.78677 0.01343 0.00000 0.03345 0.03301 2.81978 R10 4.06230 -0.00608 0.00000 0.06809 0.06813 4.13042 R11 2.06276 0.00126 0.00000 0.00181 0.00181 2.06457 R12 6.07148 -0.00208 0.00000 0.02719 0.02719 6.09867 R13 2.65993 -0.00257 0.00000 -0.01997 -0.02006 2.63987 R14 2.81227 0.00429 0.00000 0.02005 0.01998 2.83224 R15 2.08323 0.00043 0.00000 0.00178 0.00178 2.08501 R16 2.62764 0.00172 0.00000 0.02450 0.02460 2.65224 R17 2.08074 -0.00079 0.00000 0.00047 0.00047 2.08120 R18 2.65392 0.00104 0.00000 -0.00592 -0.00577 2.64816 R19 2.07033 0.00409 0.00000 0.01180 0.01173 2.08206 R20 2.80837 0.00339 0.00000 0.01344 0.01343 2.82180 R21 2.08207 0.00058 0.00000 0.00195 0.00195 2.08402 R22 2.87397 0.00182 0.00000 0.00967 0.00965 2.88362 R23 2.11496 0.00166 0.00000 0.00437 0.00437 2.11934 R24 2.12730 0.00096 0.00000 0.00335 0.00335 2.13064 R25 2.12608 0.00084 0.00000 0.00373 0.00373 2.12981 R26 2.11605 0.00054 0.00000 -0.00092 -0.00089 2.11516 R27 4.51758 -0.00189 0.00000 0.00798 0.00803 4.52560 A1 1.87734 0.00283 0.00000 0.00731 0.00780 1.88514 A2 2.01420 0.00306 0.00000 0.01918 0.01599 2.03018 A3 1.91055 -0.00242 0.00000 -0.00720 -0.00866 1.90189 A4 2.33889 0.00037 0.00000 0.01272 0.00955 2.34844 A5 1.85734 0.00152 0.00000 0.00449 0.00482 1.86216 A6 1.81191 -0.00007 0.00000 0.00100 0.00098 1.81289 A7 2.07458 -0.00155 0.00000 -0.00970 -0.01000 2.06458 A8 1.83750 -0.00049 0.00000 -0.00211 -0.00219 1.83532 A9 2.21909 -0.00021 0.00000 0.01478 0.01460 2.23369 A10 1.56496 0.00077 0.00000 -0.01567 -0.01564 1.54932 A11 1.86383 0.00122 0.00000 0.01083 0.01067 1.87450 A12 1.89725 -0.00097 0.00000 0.00663 0.00662 1.90387 A13 2.20024 -0.00015 0.00000 0.00245 0.00218 2.20242 A14 1.66606 -0.00005 0.00000 -0.00622 -0.00622 1.65984 A15 2.10775 -0.00060 0.00000 0.00573 0.00529 2.11305 A16 1.59721 0.00001 0.00000 -0.03535 -0.03528 1.56193 A17 2.01894 0.00300 0.00000 0.01205 0.01227 2.03121 A18 1.91329 -0.00312 0.00000 -0.01658 -0.01690 1.89639 A19 1.48753 -0.00111 0.00000 -0.02433 -0.02443 1.46310 A20 2.34978 0.00021 0.00000 0.00462 0.00472 2.35450 A21 1.70003 0.00124 0.00000 0.01933 0.01923 1.71926 A22 1.54322 -0.00201 0.00000 -0.00387 -0.00391 1.53930 A23 1.68377 0.00060 0.00000 -0.01647 -0.01647 1.66730 A24 1.70209 0.00017 0.00000 -0.01744 -0.01733 1.68476 A25 1.72428 -0.00068 0.00000 -0.01412 -0.01403 1.71024 A26 2.09501 -0.00103 0.00000 0.00138 0.00079 2.09579 A27 2.07831 0.00115 0.00000 0.01155 0.01127 2.08959 A28 2.02010 -0.00018 0.00000 0.00846 0.00803 2.02813 A29 2.06003 0.00080 0.00000 0.01021 0.01011 2.07014 A30 2.10838 -0.00125 0.00000 -0.00374 -0.00371 2.10467 A31 2.10478 0.00050 0.00000 -0.00497 -0.00495 2.09983 A32 2.03996 0.00131 0.00000 0.01024 0.01036 2.05032 A33 2.11446 -0.00066 0.00000 -0.01316 -0.01333 2.10113 A34 2.12307 -0.00065 0.00000 0.00365 0.00367 2.12674 A35 1.74194 -0.00005 0.00000 -0.02004 -0.02000 1.72194 A36 1.67283 0.00017 0.00000 -0.00558 -0.00569 1.66715 A37 1.70596 -0.00049 0.00000 -0.02111 -0.02098 1.68497 A38 2.06056 -0.00118 0.00000 -0.00409 -0.00441 2.05615 A39 2.09261 0.00094 0.00000 0.01448 0.01395 2.10656 A40 2.03450 0.00041 0.00000 0.01120 0.01086 2.04537 A41 1.97035 -0.00042 0.00000 0.00276 0.00265 1.97300 A42 1.93118 0.00004 0.00000 0.00853 0.00846 1.93964 A43 1.87274 0.00024 0.00000 -0.01056 -0.01052 1.86223 A44 1.92822 0.00052 0.00000 0.00455 0.00457 1.93279 A45 1.90134 -0.00050 0.00000 -0.00915 -0.00923 1.89212 A46 1.85529 0.00014 0.00000 0.00305 0.00309 1.85839 A47 1.97042 0.00091 0.00000 0.01008 0.00999 1.98040 A48 1.86535 0.00086 0.00000 0.00599 0.00604 1.87139 A49 1.92977 -0.00070 0.00000 0.00952 0.00951 1.93928 A50 1.90337 -0.00077 0.00000 -0.00448 -0.00463 1.89874 A51 1.92095 0.00022 0.00000 -0.00720 -0.00719 1.91376 A52 1.87032 -0.00060 0.00000 -0.01512 -0.01519 1.85513 A53 1.13655 0.00190 0.00000 0.00215 0.00215 1.13871 A54 1.74165 -0.00041 0.00000 0.00268 0.00253 1.74418 A55 1.66142 0.00026 0.00000 -0.00105 -0.00134 1.66008 D1 -2.94908 -0.00251 0.00000 -0.06877 -0.06871 -3.01780 D2 0.01140 0.00212 0.00000 0.04535 0.04544 0.05684 D3 3.04893 0.00018 0.00000 -0.03974 -0.03974 3.00919 D4 -0.04828 -0.00129 0.00000 -0.04145 -0.04142 -0.08969 D5 -1.55990 0.00093 0.00000 -0.03025 -0.03060 -1.59050 D6 0.03090 -0.00213 0.00000 -0.03135 -0.03126 -0.00036 D7 1.96503 -0.00213 0.00000 -0.03160 -0.03147 1.93357 D8 -2.61832 -0.00175 0.00000 -0.05270 -0.05251 -2.67082 D9 2.94431 0.00400 0.00000 0.11263 0.11266 3.05697 D10 -1.40475 0.00400 0.00000 0.11238 0.11246 -1.29229 D11 0.29509 0.00438 0.00000 0.09128 0.09142 0.38651 D12 -0.05800 0.00114 0.00000 0.00490 0.00487 -0.05313 D13 1.72135 0.00121 0.00000 0.00488 0.00486 1.72621 D14 -2.70614 0.00030 0.00000 -0.03613 -0.03614 -2.74228 D15 -1.97418 0.00081 0.00000 0.00288 0.00278 -1.97141 D16 -0.19484 0.00088 0.00000 0.00286 0.00277 -0.19207 D17 1.66086 -0.00002 0.00000 -0.03815 -0.03824 1.62263 D18 2.53749 0.00028 0.00000 0.01903 0.01921 2.55669 D19 -1.96635 0.00035 0.00000 0.01901 0.01920 -1.94715 D20 -0.11065 -0.00056 0.00000 -0.02200 -0.02181 -0.13246 D21 -0.77422 -0.00284 0.00000 -0.00768 -0.00798 -0.78220 D22 -2.89550 -0.00195 0.00000 -0.00167 -0.00192 -2.89742 D23 1.33466 -0.00165 0.00000 -0.00295 -0.00317 1.33149 D24 1.17441 -0.00138 0.00000 -0.00313 -0.00310 1.17130 D25 -0.94687 -0.00049 0.00000 0.00288 0.00296 -0.94392 D26 -2.99989 -0.00019 0.00000 0.00160 0.00170 -2.99819 D27 -2.86365 -0.00144 0.00000 0.00665 0.00657 -2.85708 D28 1.29825 -0.00054 0.00000 0.01266 0.01263 1.31089 D29 -0.75477 -0.00024 0.00000 0.01138 0.01138 -0.74339 D30 -2.61796 -0.00106 0.00000 -0.00845 -0.00837 -2.62633 D31 1.12875 -0.00099 0.00000 -0.02915 -0.02923 1.09952 D32 0.06795 -0.00011 0.00000 0.02209 0.02201 0.08996 D33 -3.01743 -0.00205 0.00000 0.01986 0.01982 -2.99761 D34 1.54042 -0.00181 0.00000 -0.00413 -0.00412 1.53629 D35 -1.87683 0.00068 0.00000 0.01487 0.01486 -1.86197 D36 1.32098 -0.00126 0.00000 0.01264 0.01266 1.33365 D37 2.74769 0.00079 0.00000 0.05926 0.05932 2.80700 D38 -0.33769 -0.00115 0.00000 0.05703 0.05712 -0.28057 D39 -2.06303 -0.00092 0.00000 0.03304 0.03318 -2.02985 D40 -0.83370 0.00053 0.00000 0.00476 0.00489 -0.82880 D41 1.25792 -0.00066 0.00000 -0.00528 -0.00518 1.25274 D42 -2.96782 -0.00030 0.00000 0.00110 0.00107 -2.96676 D43 1.08264 0.00161 0.00000 0.01547 0.01542 1.09806 D44 -3.10893 0.00042 0.00000 0.00543 0.00535 -3.10358 D45 -1.05149 0.00078 0.00000 0.01181 0.01160 -1.03989 D46 -3.08692 0.00100 0.00000 0.01619 0.01635 -3.07058 D47 -0.99531 -0.00020 0.00000 0.00615 0.00627 -0.98904 D48 1.06214 0.00016 0.00000 0.01253 0.01252 1.07465 D49 1.75155 -0.00232 0.00000 0.00837 0.00830 1.75985 D50 -2.51899 0.00055 0.00000 0.01739 0.01728 -2.50172 D51 -0.16556 0.00056 0.00000 0.02321 0.02329 -0.14227 D52 -1.17496 -0.00070 0.00000 -0.01410 -0.01422 -1.18917 D53 1.81608 -0.00025 0.00000 -0.00325 -0.00332 1.81276 D54 0.61539 -0.00038 0.00000 -0.04452 -0.04454 0.57085 D55 -2.67676 0.00007 0.00000 -0.03368 -0.03364 -2.71039 D56 -2.98723 -0.00056 0.00000 0.00941 0.00947 -2.97776 D57 0.00380 -0.00012 0.00000 0.02025 0.02037 0.02418 D58 1.28601 0.00040 0.00000 0.01855 0.01869 1.30470 D59 -2.90453 0.00056 0.00000 0.02295 0.02300 -2.88153 D60 -0.87460 -0.00003 0.00000 0.01336 0.01336 -0.86124 D61 -0.49400 -0.00015 0.00000 0.04848 0.04857 -0.44543 D62 1.59864 0.00001 0.00000 0.05288 0.05288 1.65152 D63 -2.65462 -0.00058 0.00000 0.04329 0.04325 -2.61137 D64 3.09390 -0.00032 0.00000 -0.00459 -0.00452 3.08938 D65 -1.09665 -0.00016 0.00000 -0.00019 -0.00021 -1.09686 D66 0.93329 -0.00075 0.00000 -0.00978 -0.00985 0.92344 D67 -0.01213 0.00021 0.00000 0.00993 0.01006 -0.00207 D68 3.01678 0.00015 0.00000 0.01742 0.01750 3.03428 D69 -3.00349 -0.00007 0.00000 -0.00099 -0.00092 -3.00441 D70 0.02542 -0.00013 0.00000 0.00649 0.00652 0.03195 D71 1.10110 0.00003 0.00000 -0.00370 -0.00354 1.09756 D72 -0.68054 0.00020 0.00000 0.01568 0.01578 -0.66476 D73 2.93193 -0.00028 0.00000 -0.03709 -0.03720 2.89473 D74 -1.92722 0.00009 0.00000 -0.01007 -0.00993 -1.93715 D75 2.57433 0.00026 0.00000 0.00932 0.00939 2.58372 D76 -0.09638 -0.00022 0.00000 -0.04345 -0.04359 -0.13998 D77 -1.85941 -0.00106 0.00000 0.00724 0.00715 -1.85226 D78 1.16410 -0.00100 0.00000 0.01544 0.01529 1.17939 D79 -1.07187 -0.00125 0.00000 0.01558 0.01543 -1.05644 D80 1.09933 -0.00085 0.00000 0.03020 0.03011 1.12944 D81 3.11631 -0.00052 0.00000 0.03233 0.03222 -3.13466 D82 0.75016 -0.00149 0.00000 -0.01185 -0.01193 0.73822 D83 2.92136 -0.00110 0.00000 0.00276 0.00275 2.92410 D84 -1.34485 -0.00077 0.00000 0.00490 0.00486 -1.33999 D85 -2.84673 -0.00087 0.00000 0.04023 0.04020 -2.80653 D86 -0.67553 -0.00047 0.00000 0.05484 0.05488 -0.62065 D87 1.34145 -0.00014 0.00000 0.05698 0.05699 1.39844 D88 -0.16114 0.00061 0.00000 -0.02218 -0.02224 -0.18338 D89 -2.23178 -0.00053 0.00000 -0.03298 -0.03297 -2.26475 D90 2.00433 0.00052 0.00000 -0.00787 -0.00797 1.99636 D91 -2.33396 0.00047 0.00000 -0.03895 -0.03900 -2.37296 D92 1.87859 -0.00066 0.00000 -0.04975 -0.04973 1.82886 D93 -0.16849 0.00039 0.00000 -0.02464 -0.02473 -0.19322 D94 1.91736 0.00030 0.00000 -0.03986 -0.03989 1.87747 D95 -0.15327 -0.00083 0.00000 -0.05065 -0.05062 -0.20389 D96 -2.20035 0.00022 0.00000 -0.02555 -0.02562 -2.22598 D97 0.42394 -0.00067 0.00000 -0.01010 -0.01014 0.41379 D98 -1.76489 -0.00150 0.00000 -0.02468 -0.02463 -1.78952 D99 2.45078 -0.00035 0.00000 -0.00655 -0.00667 2.44411 D100 0.58363 -0.00105 0.00000 0.03936 0.03932 0.62295 Item Value Threshold Converged? Maximum Force 0.019856 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 0.133755 0.001800 NO RMS Displacement 0.019455 0.001200 NO Predicted change in Energy=-2.232642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.197561 -7.152328 0.545374 2 8 0 -3.155167 -6.748266 -0.473126 3 8 0 0.899800 -7.015483 1.321069 4 6 0 -0.108941 -6.391700 1.026584 5 6 0 -0.464211 -4.938449 0.962097 6 6 0 -1.770380 -4.863857 0.437898 7 6 0 -2.198609 -6.254485 0.107254 8 6 0 -0.653705 -4.358319 3.037440 9 6 0 -1.397358 -5.476478 3.422406 10 6 0 -2.705493 -5.614617 2.932990 11 6 0 -3.187147 -4.610129 2.082828 12 6 0 -2.804687 -3.198782 2.385417 13 6 0 -1.339997 -3.049739 2.786636 14 1 0 0.421190 -4.305938 3.280793 15 1 0 -0.925517 -6.296212 3.986606 16 1 0 -3.282017 -6.531622 3.134586 17 1 0 -4.101429 -4.767721 1.486623 18 1 0 -3.052632 -2.519926 1.527834 19 1 0 -1.284115 -2.455049 3.742385 20 1 0 -0.796634 -2.451409 2.012309 21 1 0 -3.446525 -2.867736 3.251260 22 1 0 0.345781 -4.210903 0.857169 23 1 0 -2.215286 -4.002220 -0.065336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.243397 0.000000 3 O 2.240392 4.442218 0.000000 4 C 1.412520 3.414054 1.222042 0.000000 5 C 2.369118 3.546342 2.510669 1.497435 0.000000 6 C 2.361519 2.509700 3.541095 2.332646 1.409406 7 C 1.414273 1.222973 3.413592 2.287074 2.338983 8 C 3.783207 4.928816 3.524178 2.911176 2.163217 9 C 3.335521 4.458980 3.472907 2.870123 2.685769 10 C 3.215451 3.617871 4.190328 3.313657 3.060223 11 C 3.575611 3.332499 4.803035 3.710121 2.962805 12 C 4.647487 4.570880 5.424322 4.394110 3.245013 13 C 4.677047 5.253569 4.784527 3.972654 2.768243 14 H 4.266710 5.731248 3.378050 3.116553 2.561320 15 H 3.556547 5.006486 3.309717 3.072075 3.347235 16 H 3.381457 3.616436 4.583728 3.812042 3.898453 17 H 3.873596 2.942547 5.485630 4.334617 3.678808 18 H 5.085830 4.679018 5.989533 4.889499 3.587372 19 H 5.682675 6.301037 5.606230 4.924817 3.817004 20 H 4.940777 5.495730 4.917975 4.119523 2.720078 21 H 5.544130 5.386506 6.310308 5.339192 4.292122 22 H 3.336331 4.523774 2.896172 2.234133 1.093811 23 H 3.366290 2.930945 4.550345 3.367283 2.235712 6 7 8 9 10 6 C 0.000000 7 C 1.492164 0.000000 8 C 2.874047 3.816827 0.000000 9 C 3.069484 3.498218 1.396960 0.000000 10 C 2.768313 2.941283 2.408117 1.403505 0.000000 11 C 2.185726 2.753908 2.719011 2.397577 1.401344 12 C 2.763168 3.859363 2.529107 2.871206 2.479100 13 C 2.998803 4.264586 1.498759 2.509294 2.909398 14 H 3.632672 4.553190 1.103342 2.167334 3.407309 15 H 3.919026 4.083121 2.174909 1.101326 2.177841 16 H 3.512635 3.227277 3.411848 2.179016 1.101779 17 H 2.557900 2.780980 3.802558 3.400234 2.181250 18 H 2.885506 4.085870 3.378380 3.882079 3.416443 19 H 4.118063 5.337246 2.125276 3.040435 3.557851 20 H 3.040865 4.478634 2.169707 3.391207 3.807530 21 H 3.835226 4.786663 3.172916 3.321733 2.862828 22 H 2.253947 3.348511 2.402974 3.349724 3.948382 23 H 1.092522 2.258930 3.491785 3.873860 3.439490 11 12 13 14 15 11 C 0.000000 12 C 1.493230 0.000000 13 C 2.518358 1.525944 0.000000 14 H 3.814152 3.526156 2.219010 0.000000 15 H 3.403266 3.960954 3.485873 2.504593 0.000000 16 H 2.192562 3.449191 4.002001 4.323053 2.516833 17 H 1.102818 2.225071 3.502428 4.887369 4.321182 18 H 2.166809 1.121504 2.190526 4.281372 4.983023 19 H 3.319643 2.169479 1.127047 2.558695 3.865587 20 H 3.221739 2.174869 1.119296 2.555665 4.323999 21 H 2.113869 1.127488 2.164823 4.126562 4.318641 22 H 3.760745 3.644912 2.813004 2.426659 3.969646 23 H 2.434888 2.645581 3.131628 4.270812 4.831578 16 17 18 19 20 16 H 0.000000 17 H 2.549228 0.000000 18 H 4.327583 2.480778 0.000000 19 H 4.580335 4.286510 2.834801 0.000000 20 H 4.907624 4.069806 2.308449 1.797446 0.000000 21 H 3.669432 2.674470 1.801755 2.255555 2.954699 22 H 4.871682 4.525919 3.854661 3.750208 2.394845 23 H 4.216075 2.559708 2.331638 4.214209 2.955368 21 22 23 21 H 0.000000 22 H 4.681597 0.000000 23 H 3.715214 2.730133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.114194 0.067680 0.301544 2 8 0 -1.914917 2.279913 -0.013329 3 8 0 -2.068483 -2.159063 0.058891 4 6 0 -1.509244 -1.104621 -0.203389 5 6 0 -0.331465 -0.720971 -1.044793 6 6 0 -0.259700 0.686440 -1.023129 7 6 0 -1.427420 1.180748 -0.236591 8 6 0 1.370813 -1.391898 0.109162 9 6 0 0.907267 -0.899565 1.331549 10 6 0 0.834500 0.490363 1.512190 11 6 0 1.238165 1.303110 0.444359 12 6 0 2.416834 0.862536 -0.359613 13 6 0 2.408681 -0.633269 -0.661287 14 1 0 1.290887 -2.469851 -0.112187 15 1 0 0.483371 -1.581044 2.085750 16 1 0 0.379930 0.910881 2.423479 17 1 0 0.992269 2.378078 0.430759 18 1 0 2.506329 1.458036 -1.305732 19 1 0 3.412106 -1.065023 -0.383866 20 1 0 2.291146 -0.794485 -1.762659 21 1 0 3.333322 1.097085 0.253793 22 1 0 -0.024782 -1.398345 -1.846997 23 1 0 0.225590 1.319191 -1.769938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525703 0.8474708 0.6454494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4523287684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003681 0.000967 -0.002619 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) = -0.486225503058E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000689549 0.004112279 -0.000928110 2 8 0.004154871 0.002246596 0.005248237 3 8 -0.005121124 0.002072120 0.001459263 4 6 -0.001362511 0.000076673 -0.005434989 5 6 -0.003131682 -0.004390681 0.002481236 6 6 0.000311948 -0.004066909 0.000004976 7 6 0.003492722 0.000223121 -0.000262579 8 6 -0.004113035 -0.000068440 -0.001161138 9 6 -0.005143229 0.003533422 -0.001230805 10 6 0.003860896 0.007037743 -0.000893796 11 6 0.003524883 -0.003414503 0.005145294 12 6 0.001926201 -0.002680311 0.000085227 13 6 -0.000534562 -0.005081485 0.001402308 14 1 -0.001088168 0.000398499 -0.000625351 15 1 -0.000253789 0.000181651 -0.001152318 16 1 0.001861800 0.000504358 -0.003786441 17 1 0.000388354 0.000305937 0.001848716 18 1 0.001513288 -0.001314074 -0.000336571 19 1 -0.000001719 -0.000475616 -0.000543966 20 1 0.002178039 -0.001324368 -0.001370035 21 1 -0.000557362 0.000409996 -0.000806116 22 1 -0.002883986 0.002221746 0.000795537 23 1 0.000288618 -0.000507755 0.000061422 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037743 RMS 0.002590692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007797183 RMS 0.001619957 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 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 --- -0.05544 -0.00512 0.00469 0.01212 0.01716 Eigenvalues --- 0.01944 0.02114 0.02322 0.02564 0.02816 Eigenvalues --- 0.03201 0.03248 0.03588 0.03768 0.03914 Eigenvalues --- 0.04737 0.05064 0.05387 0.05898 0.06302 Eigenvalues --- 0.06455 0.06850 0.07448 0.07520 0.07744 Eigenvalues --- 0.08569 0.08892 0.09425 0.09934 0.10299 Eigenvalues --- 0.11628 0.12870 0.13921 0.14133 0.15465 Eigenvalues --- 0.16003 0.18212 0.18757 0.21371 0.24413 Eigenvalues --- 0.24941 0.26721 0.28949 0.29975 0.30667 Eigenvalues --- 0.31237 0.31355 0.31435 0.31710 0.32438 Eigenvalues --- 0.32687 0.32696 0.33011 0.33150 0.34007 Eigenvalues --- 0.34206 0.35686 0.41888 0.43209 0.50012 Eigenvalues --- 0.52311 0.96380 0.996721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 R27 D38 1 0.44163 0.42722 0.26004 0.22961 0.18818 D14 R6 D61 D17 D86 1 -0.14839 -0.13479 0.12963 -0.12726 0.12109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00338 -0.02228 -0.00089 -0.05544 2 R2 0.00231 -0.01696 0.00517 -0.00512 3 R3 -0.00036 -0.01881 0.00205 0.00469 4 R4 -0.00010 -0.01779 0.00161 0.01212 5 R5 0.00297 -0.01599 0.00029 0.01716 6 R6 0.06665 -0.13479 -0.00025 0.01944 7 R7 -0.15546 0.42722 0.00093 0.02114 8 R8 0.01359 -0.00432 -0.00059 0.02322 9 R9 0.00938 -0.03485 0.00031 0.02564 10 R10 -0.17328 0.44163 0.00039 0.02816 11 R11 0.01192 -0.01030 -0.00040 0.03201 12 R12 0.40585 0.26004 0.00007 0.03248 13 R13 0.04490 -0.07328 0.00053 0.03588 14 R14 0.01626 -0.01627 0.00043 0.03768 15 R15 0.00642 -0.00152 0.00100 0.03914 16 R16 -0.04035 0.09034 -0.00102 0.04737 17 R17 -0.00289 0.00900 0.00000 0.05064 18 R18 0.04368 -0.07937 -0.00030 0.05387 19 R19 -0.00943 -0.00179 -0.00020 0.05898 20 R20 0.01607 -0.00282 -0.00015 0.06302 21 R21 0.00656 -0.00516 -0.00061 0.06455 22 R22 0.00231 0.01416 0.00081 0.06850 23 R23 -0.00119 -0.00370 0.00038 0.07448 24 R24 -0.00311 0.00211 -0.00062 0.07520 25 R25 -0.00260 0.00214 -0.00088 0.07744 26 R26 -0.01182 -0.00431 -0.00032 0.08569 27 R27 0.21811 0.22961 0.00112 0.08892 28 A1 0.01268 -0.02297 -0.00114 0.09425 29 A2 -0.00058 -0.00674 0.00041 0.09934 30 A3 0.00385 -0.00361 -0.00080 0.10299 31 A4 -0.00331 0.00829 -0.00102 0.11628 32 A5 -0.00822 0.01053 0.00168 0.12870 33 A6 0.06249 -0.01531 0.00069 0.13921 34 A7 -0.02305 0.01420 0.00241 0.14133 35 A8 0.00591 -0.01969 -0.00064 0.15465 36 A9 -0.05248 0.03146 -0.00083 0.16003 37 A10 0.08877 -0.06740 -0.00062 0.18212 38 A11 -0.00882 0.01813 0.00010 0.18757 39 A12 -0.01221 0.00488 0.00493 0.21371 40 A13 -0.04911 0.01842 0.00017 0.24413 41 A14 0.09172 -0.01564 -0.00074 0.24941 42 A15 -0.02279 0.00566 0.00208 0.26721 43 A16 0.09566 -0.07645 0.00088 0.28949 44 A17 -0.00231 -0.00857 0.00138 0.29975 45 A18 0.00176 -0.00167 -0.00147 0.30667 46 A19 0.08665 -0.03187 -0.00005 0.31237 47 A20 0.00068 0.00727 0.00057 0.31355 48 A21 0.03226 0.07904 0.00015 0.31435 49 A22 -0.10423 -0.00431 0.00027 0.31710 50 A23 0.07212 -0.05655 0.00134 0.32438 51 A24 0.06611 -0.02390 -0.00015 0.32687 52 A25 0.01522 -0.04016 -0.00008 0.32696 53 A26 -0.04456 0.01186 0.00059 0.33011 54 A27 -0.01412 0.02416 -0.00273 0.33150 55 A28 -0.00234 0.01179 0.00128 0.34007 56 A29 -0.01788 0.02179 -0.00206 0.34206 57 A30 -0.00479 0.01182 0.00132 0.35686 58 A31 0.02489 -0.03266 -0.00046 0.41888 59 A32 -0.01358 0.01131 -0.00449 0.43209 60 A33 0.02389 -0.04281 -0.01313 0.50012 61 A34 -0.00941 0.03598 -0.00990 0.52311 62 A35 0.07790 -0.05600 0.00088 0.96380 63 A36 0.05460 -0.01477 -0.00884 0.99672 64 A37 0.02182 -0.05131 0.000001000.00000 65 A38 -0.04283 0.00950 0.000001000.00000 66 A39 -0.01756 0.01569 0.000001000.00000 67 A40 -0.00271 0.02529 0.000001000.00000 68 A41 -0.01748 0.01243 0.000001000.00000 69 A42 -0.00415 0.01632 0.000001000.00000 70 A43 0.01122 -0.01414 0.000001000.00000 71 A44 0.00355 0.00064 0.000001000.00000 72 A45 0.00507 -0.01168 0.000001000.00000 73 A46 0.00368 -0.00619 0.000001000.00000 74 A47 -0.01101 0.01645 0.000001000.00000 75 A48 0.00521 -0.02650 0.000001000.00000 76 A49 -0.00831 0.02607 0.000001000.00000 77 A50 0.00415 -0.01193 0.000001000.00000 78 A51 0.00830 -0.00209 0.000001000.00000 79 A52 0.00271 -0.00483 0.000001000.00000 80 A53 -0.05141 -0.00409 0.000001000.00000 81 A54 -0.03128 0.01408 0.000001000.00000 82 A55 -0.02423 -0.00357 0.000001000.00000 83 D1 -0.01688 -0.03081 0.000001000.00000 84 D2 -0.01749 -0.05624 0.000001000.00000 85 D3 0.01792 -0.03229 0.000001000.00000 86 D4 0.01516 0.02558 0.000001000.00000 87 D5 0.09628 0.04097 0.000001000.00000 88 D6 0.01279 0.06706 0.000001000.00000 89 D7 0.04216 0.04283 0.000001000.00000 90 D8 0.17502 -0.04080 0.000001000.00000 91 D9 0.01227 0.03406 0.000001000.00000 92 D10 0.04164 0.00983 0.000001000.00000 93 D11 0.17449 -0.07380 0.000001000.00000 94 D12 -0.00264 -0.05101 0.000001000.00000 95 D13 0.09240 -0.05913 0.000001000.00000 96 D14 0.18493 -0.14839 0.000001000.00000 97 D15 -0.07164 -0.02988 0.000001000.00000 98 D16 0.02340 -0.03799 0.000001000.00000 99 D17 0.11594 -0.12726 0.000001000.00000 100 D18 -0.17319 0.06360 0.000001000.00000 101 D19 -0.07816 0.05548 0.000001000.00000 102 D20 0.01438 -0.03378 0.000001000.00000 103 D21 -0.05089 0.04801 0.000001000.00000 104 D22 -0.03125 0.05112 0.000001000.00000 105 D23 -0.04638 0.05236 0.000001000.00000 106 D24 -0.03327 0.04623 0.000001000.00000 107 D25 -0.01363 0.04934 0.000001000.00000 108 D26 -0.02876 0.05057 0.000001000.00000 109 D27 -0.05797 0.05321 0.000001000.00000 110 D28 -0.03832 0.05632 0.000001000.00000 111 D29 -0.05346 0.05756 0.000001000.00000 112 D30 -0.04493 0.05386 0.000001000.00000 113 D31 0.14020 -0.07200 0.000001000.00000 114 D32 -0.00831 0.01922 0.000001000.00000 115 D33 -0.01170 0.09307 0.000001000.00000 116 D34 0.04737 -0.01586 0.000001000.00000 117 D35 -0.02752 0.01580 0.000001000.00000 118 D36 -0.03091 0.08965 0.000001000.00000 119 D37 -0.19278 0.11433 0.000001000.00000 120 D38 -0.19617 0.18818 0.000001000.00000 121 D39 -0.13711 0.07925 0.000001000.00000 122 D40 -0.00545 0.03285 0.000001000.00000 123 D41 -0.02182 0.02828 0.000001000.00000 124 D42 -0.01090 0.04262 0.000001000.00000 125 D43 0.01917 0.04726 0.000001000.00000 126 D44 0.00280 0.04269 0.000001000.00000 127 D45 0.01372 0.05704 0.000001000.00000 128 D46 0.00973 0.04471 0.000001000.00000 129 D47 -0.00663 0.04014 0.000001000.00000 130 D48 0.00428 0.05448 0.000001000.00000 131 D49 -0.06670 0.10638 0.000001000.00000 132 D50 -0.06071 0.09030 0.000001000.00000 133 D51 -0.07542 0.10528 0.000001000.00000 134 D52 0.03268 -0.03375 0.000001000.00000 135 D53 0.05267 -0.02863 0.000001000.00000 136 D54 0.14485 -0.09373 0.000001000.00000 137 D55 0.16485 -0.08862 0.000001000.00000 138 D56 -0.02572 0.04221 0.000001000.00000 139 D57 -0.00572 0.04732 0.000001000.00000 140 D58 -0.06073 0.05115 0.000001000.00000 141 D59 -0.05871 0.02821 0.000001000.00000 142 D60 -0.05686 0.02093 0.000001000.00000 143 D61 -0.17601 0.12963 0.000001000.00000 144 D62 -0.17399 0.10669 0.000001000.00000 145 D63 -0.17214 0.09941 0.000001000.00000 146 D64 -0.00901 -0.00449 0.000001000.00000 147 D65 -0.00699 -0.02744 0.000001000.00000 148 D66 -0.00514 -0.03471 0.000001000.00000 149 D67 0.01561 -0.01281 0.000001000.00000 150 D68 0.02437 0.03656 0.000001000.00000 151 D69 -0.00189 -0.02156 0.000001000.00000 152 D70 0.00687 0.02781 0.000001000.00000 153 D71 -0.03780 0.03208 0.000001000.00000 154 D72 -0.13423 0.07850 0.000001000.00000 155 D73 0.03341 -0.06094 0.000001000.00000 156 D74 -0.04882 -0.01298 0.000001000.00000 157 D75 -0.14526 0.03345 0.000001000.00000 158 D76 0.02239 -0.10599 0.000001000.00000 159 D77 -0.03981 0.01011 0.000001000.00000 160 D78 -0.03079 0.05988 0.000001000.00000 161 D79 -0.02274 0.03601 0.000001000.00000 162 D80 -0.03483 0.05945 0.000001000.00000 163 D81 -0.02618 0.05244 0.000001000.00000 164 D82 0.08831 -0.03471 0.000001000.00000 165 D83 0.07622 -0.01128 0.000001000.00000 166 D84 0.08488 -0.01829 0.000001000.00000 167 D85 -0.07657 0.09766 0.000001000.00000 168 D86 -0.08866 0.12109 0.000001000.00000 169 D87 -0.08000 0.11408 0.000001000.00000 170 D88 0.05826 -0.06252 0.000001000.00000 171 D89 0.05581 -0.03131 0.000001000.00000 172 D90 0.04565 -0.01768 0.000001000.00000 173 D91 0.07439 -0.09428 0.000001000.00000 174 D92 0.07194 -0.06307 0.000001000.00000 175 D93 0.06178 -0.04945 0.000001000.00000 176 D94 0.06498 -0.08030 0.000001000.00000 177 D95 0.06253 -0.04909 0.000001000.00000 178 D96 0.05238 -0.03546 0.000001000.00000 179 D97 0.04275 0.00423 0.000001000.00000 180 D98 0.05689 -0.03444 0.000001000.00000 181 D99 0.04622 -0.01661 0.000001000.00000 182 D100 -0.15855 0.11574 0.000001000.00000 RFO step: Lambda0=1.430865831D-05 Lambda=-8.79790657D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.04269917 RMS(Int)= 0.00823858 Iteration 2 RMS(Cart)= 0.00629911 RMS(Int)= 0.00134081 Iteration 3 RMS(Cart)= 0.00012057 RMS(Int)= 0.00133340 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00133340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66928 -0.00592 0.00000 -0.02272 -0.02192 2.64735 R2 2.67259 -0.00541 0.00000 -0.02419 -0.02530 2.64729 R3 2.31108 -0.00665 0.00000 -0.01178 -0.01178 2.29930 R4 2.30932 -0.00493 0.00000 -0.00901 -0.00901 2.30031 R5 2.82974 -0.00452 0.00000 -0.02127 -0.01966 2.81008 R6 2.66339 -0.00528 0.00000 -0.01137 -0.01142 2.65197 R7 4.08789 -0.00059 0.00000 0.00280 0.00325 4.09113 R8 2.06700 -0.00079 0.00000 -0.00257 -0.00337 2.06363 R9 2.81978 -0.00565 0.00000 -0.02668 -0.02836 2.79142 R10 4.13042 0.00002 0.00000 -0.01486 -0.01508 4.11534 R11 2.06457 -0.00055 0.00000 -0.00236 -0.00236 2.06221 R12 6.09867 -0.00231 0.00000 -0.12193 -0.12226 5.97641 R13 2.63987 -0.00443 0.00000 -0.02815 -0.02776 2.61211 R14 2.83224 -0.00556 0.00000 -0.04050 -0.04084 2.79141 R15 2.08501 -0.00118 0.00000 -0.00801 -0.00801 2.07700 R16 2.65224 -0.00725 0.00000 -0.04510 -0.04443 2.60781 R17 2.08120 -0.00083 0.00000 -0.00668 -0.00668 2.07453 R18 2.64816 -0.00780 0.00000 -0.04870 -0.04829 2.59987 R19 2.08206 -0.00097 0.00000 -0.00508 -0.00478 2.07729 R20 2.82180 -0.00394 0.00000 -0.01911 -0.01933 2.80247 R21 2.08402 -0.00137 0.00000 -0.00768 -0.00768 2.07634 R22 2.88362 -0.00379 0.00000 -0.02435 -0.02473 2.85888 R23 2.11934 -0.00087 0.00000 -0.00443 -0.00443 2.11490 R24 2.13064 -0.00018 0.00000 -0.00088 -0.00088 2.12976 R25 2.12981 -0.00071 0.00000 -0.00679 -0.00679 2.12302 R26 2.11516 0.00058 0.00000 0.00796 0.00845 2.12361 R27 4.52560 -0.00366 0.00000 -0.20246 -0.20223 4.32337 A1 1.88514 -0.00133 0.00000 -0.01211 -0.00884 1.87630 A2 2.03018 -0.00089 0.00000 0.00059 -0.01059 2.01959 A3 1.90189 0.00101 0.00000 0.00943 0.00529 1.90718 A4 2.34844 -0.00003 0.00000 0.00685 -0.00431 2.34412 A5 1.86216 -0.00050 0.00000 -0.00352 -0.00177 1.86038 A6 1.81289 0.00073 0.00000 0.04030 0.03989 1.85278 A7 2.06458 0.00012 0.00000 0.00219 0.00144 2.06602 A8 1.83532 -0.00010 0.00000 -0.00987 -0.01050 1.82482 A9 2.23369 0.00023 0.00000 -0.00858 -0.00961 2.22407 A10 1.54932 -0.00022 0.00000 -0.00667 -0.00644 1.54287 A11 1.87450 -0.00061 0.00000 -0.00760 -0.00766 1.86684 A12 1.90387 -0.00116 0.00000 -0.00817 -0.00845 1.89542 A13 2.20242 0.00064 0.00000 0.00288 0.00280 2.20522 A14 1.65984 0.00082 0.00000 -0.00803 -0.00781 1.65203 A15 2.11305 -0.00003 0.00000 0.01701 0.01679 2.12984 A16 1.56193 0.00037 0.00000 -0.00835 -0.00834 1.55360 A17 2.03121 -0.00107 0.00000 -0.00714 -0.00816 2.02305 A18 1.89639 0.00144 0.00000 0.01523 0.01426 1.91064 A19 1.46310 0.00066 0.00000 -0.00285 -0.00309 1.46000 A20 2.35450 -0.00032 0.00000 -0.00457 -0.00541 2.34909 A21 1.71926 -0.00070 0.00000 -0.06273 -0.06254 1.65672 A22 1.53930 -0.00056 0.00000 0.00498 0.00456 1.54386 A23 1.66730 0.00016 0.00000 -0.00062 -0.00051 1.66679 A24 1.68476 0.00041 0.00000 -0.02868 -0.02893 1.65583 A25 1.71024 -0.00042 0.00000 -0.02459 -0.02449 1.68575 A26 2.09579 -0.00005 0.00000 0.01656 0.01647 2.11227 A27 2.08959 0.00044 0.00000 0.01283 0.01262 2.10221 A28 2.02813 -0.00045 0.00000 -0.00828 -0.00961 2.01852 A29 2.07014 0.00024 0.00000 -0.00126 -0.00147 2.06867 A30 2.10467 0.00000 0.00000 -0.00316 -0.00384 2.10084 A31 2.09983 -0.00032 0.00000 -0.00269 -0.00329 2.09654 A32 2.05032 0.00098 0.00000 0.00883 0.00825 2.05857 A33 2.10113 -0.00021 0.00000 0.00146 0.00065 2.10178 A34 2.12674 -0.00080 0.00000 -0.01818 -0.01988 2.10686 A35 1.72194 0.00062 0.00000 0.01619 0.01668 1.73862 A36 1.66715 -0.00004 0.00000 -0.02145 -0.02190 1.64525 A37 1.68497 -0.00038 0.00000 -0.02583 -0.02558 1.65939 A38 2.05615 -0.00019 0.00000 0.00377 0.00390 2.06006 A39 2.10656 0.00017 0.00000 -0.00327 -0.00339 2.10318 A40 2.04537 -0.00006 0.00000 0.01209 0.01150 2.05686 A41 1.97300 -0.00004 0.00000 -0.00799 -0.00810 1.96489 A42 1.93964 0.00000 0.00000 0.00289 0.00295 1.94259 A43 1.86223 -0.00019 0.00000 -0.00114 -0.00119 1.86104 A44 1.93279 -0.00008 0.00000 -0.00565 -0.00564 1.92715 A45 1.89212 0.00012 0.00000 0.00392 0.00396 1.89607 A46 1.85839 0.00021 0.00000 0.00933 0.00932 1.86771 A47 1.98040 -0.00091 0.00000 -0.00240 -0.00310 1.97730 A48 1.87139 0.00028 0.00000 0.02630 0.02683 1.89822 A49 1.93928 0.00045 0.00000 -0.01273 -0.01320 1.92608 A50 1.89874 0.00023 0.00000 0.00771 0.00735 1.90609 A51 1.91376 0.00038 0.00000 -0.00424 -0.00340 1.91036 A52 1.85513 -0.00041 0.00000 -0.01429 -0.01448 1.84066 A53 1.13871 0.00028 0.00000 0.05933 0.05936 1.19807 A54 1.74418 -0.00022 0.00000 0.05160 0.05183 1.79602 A55 1.66008 0.00041 0.00000 -0.01240 -0.01364 1.64644 D1 -3.01780 -0.00110 0.00000 -0.21175 -0.21089 3.05449 D2 0.05684 -0.00006 0.00000 -0.00027 -0.00043 0.05640 D3 3.00919 0.00104 0.00000 0.07892 0.07910 3.08830 D4 -0.08969 0.00007 0.00000 0.01012 0.01023 -0.07946 D5 -1.59050 0.00063 0.00000 0.00782 0.00837 -1.58213 D6 -0.00036 -0.00005 0.00000 -0.01098 -0.01076 -0.01112 D7 1.93357 -0.00005 0.00000 -0.00656 -0.00635 1.92721 D8 -2.67082 0.00014 0.00000 0.00916 0.00940 -2.66143 D9 3.05697 0.00123 0.00000 0.25483 0.25455 -2.97167 D10 -1.29229 0.00123 0.00000 0.25925 0.25896 -1.03333 D11 0.38651 0.00142 0.00000 0.27498 0.27471 0.66121 D12 -0.05313 0.00012 0.00000 0.01704 0.01682 -0.03631 D13 1.72621 0.00033 0.00000 0.00157 0.00164 1.72785 D14 -2.74228 0.00019 0.00000 -0.01502 -0.01519 -2.75747 D15 -1.97141 -0.00045 0.00000 -0.02246 -0.02261 -1.99402 D16 -0.19207 -0.00025 0.00000 -0.03793 -0.03780 -0.22987 D17 1.62263 -0.00038 0.00000 -0.05452 -0.05463 1.56800 D18 2.55669 -0.00017 0.00000 -0.00160 -0.00144 2.55525 D19 -1.94715 0.00004 0.00000 -0.01707 -0.01662 -1.96378 D20 -0.13246 -0.00010 0.00000 -0.03366 -0.03345 -0.16591 D21 -0.78220 -0.00017 0.00000 0.01907 0.01806 -0.76414 D22 -2.89742 -0.00023 0.00000 0.00749 0.00639 -2.89102 D23 1.33149 0.00023 0.00000 0.02727 0.02623 1.35772 D24 1.17130 -0.00048 0.00000 0.02726 0.02772 1.19902 D25 -0.94392 -0.00053 0.00000 0.01568 0.01605 -0.92787 D26 -2.99819 -0.00008 0.00000 0.03546 0.03588 -2.96231 D27 -2.85708 -0.00032 0.00000 0.01410 0.01365 -2.84344 D28 1.31089 -0.00038 0.00000 0.00252 0.00198 1.31287 D29 -0.74339 0.00008 0.00000 0.02230 0.02182 -0.72157 D30 -2.62633 -0.00008 0.00000 -0.07125 -0.07017 -2.69650 D31 1.09952 0.00039 0.00000 -0.04883 -0.04871 1.05081 D32 0.08996 -0.00006 0.00000 -0.01690 -0.01705 0.07292 D33 -2.99761 -0.00127 0.00000 -0.10403 -0.10412 -3.10173 D34 1.53629 0.00034 0.00000 -0.01933 -0.01977 1.51653 D35 -1.86197 0.00101 0.00000 -0.00347 -0.00353 -1.86550 D36 1.33365 -0.00020 0.00000 -0.09060 -0.09060 1.24304 D37 2.80700 0.00009 0.00000 0.00923 0.00930 2.81631 D38 -0.28057 -0.00112 0.00000 -0.07790 -0.07777 -0.35834 D39 -2.02985 0.00049 0.00000 0.00680 0.00658 -2.02327 D40 -0.82880 0.00073 0.00000 0.04148 0.04148 -0.78732 D41 1.25274 0.00064 0.00000 0.04364 0.04355 1.29629 D42 -2.96676 0.00051 0.00000 0.04765 0.04780 -2.91895 D43 1.09806 0.00014 0.00000 0.02820 0.02833 1.12639 D44 -3.10358 0.00005 0.00000 0.03036 0.03040 -3.07319 D45 -1.03989 -0.00008 0.00000 0.03438 0.03465 -1.00524 D46 -3.07058 0.00018 0.00000 0.04412 0.04413 -3.02645 D47 -0.98904 0.00009 0.00000 0.04627 0.04620 -0.94284 D48 1.07465 -0.00004 0.00000 0.05029 0.05045 1.12510 D49 1.75985 0.00107 0.00000 0.04336 0.04338 1.80323 D50 -2.50172 0.00009 0.00000 0.03881 0.03897 -2.46274 D51 -0.14227 -0.00040 0.00000 0.02842 0.02937 -0.11290 D52 -1.18917 0.00000 0.00000 0.00213 0.00216 -1.18702 D53 1.81276 -0.00063 0.00000 -0.05587 -0.05579 1.75697 D54 0.57085 0.00056 0.00000 -0.02846 -0.02894 0.54192 D55 -2.71039 -0.00006 0.00000 -0.08645 -0.08689 -2.79728 D56 -2.97776 0.00030 0.00000 0.02846 0.02851 -2.94925 D57 0.02418 -0.00032 0.00000 -0.02953 -0.02944 -0.00526 D58 1.30470 0.00042 0.00000 0.04544 0.04505 1.34975 D59 -2.88153 0.00034 0.00000 0.07154 0.07107 -2.81046 D60 -0.86124 0.00025 0.00000 0.06290 0.06200 -0.79924 D61 -0.44543 -0.00001 0.00000 0.05998 0.06012 -0.38531 D62 1.65152 -0.00009 0.00000 0.08608 0.08615 1.73767 D63 -2.61137 -0.00018 0.00000 0.07744 0.07708 -2.53429 D64 3.08938 0.00005 0.00000 0.00048 0.00062 3.08999 D65 -1.09686 -0.00003 0.00000 0.02658 0.02664 -1.07021 D66 0.92344 -0.00011 0.00000 0.01794 0.01757 0.94101 D67 -0.00207 -0.00018 0.00000 -0.00658 -0.00648 -0.00855 D68 3.03428 -0.00053 0.00000 -0.09053 -0.09098 2.94331 D69 -3.00441 0.00041 0.00000 0.05129 0.05137 -2.95303 D70 0.03195 0.00006 0.00000 -0.03267 -0.03313 -0.00118 D71 1.09756 0.00046 0.00000 -0.00013 -0.00034 1.09722 D72 -0.66476 0.00021 0.00000 0.01459 0.01459 -0.65017 D73 2.89473 0.00045 0.00000 -0.02164 -0.02131 2.87342 D74 -1.93715 0.00078 0.00000 0.08384 0.08309 -1.85406 D75 2.58372 0.00053 0.00000 0.09857 0.09802 2.68174 D76 -0.13998 0.00077 0.00000 0.06234 0.06212 -0.07785 D77 -1.85226 0.00051 0.00000 0.02371 0.02329 -1.82897 D78 1.17939 0.00025 0.00000 -0.06228 -0.06179 1.11760 D79 -1.05644 -0.00097 0.00000 0.00733 0.00711 -1.04934 D80 1.12944 -0.00111 0.00000 -0.00409 -0.00430 1.12514 D81 -3.13466 -0.00097 0.00000 0.00787 0.00768 -3.12697 D82 0.73822 -0.00033 0.00000 0.01473 0.01478 0.75300 D83 2.92410 -0.00047 0.00000 0.00331 0.00338 2.92749 D84 -1.33999 -0.00033 0.00000 0.01527 0.01536 -1.32463 D85 -2.80653 -0.00050 0.00000 0.04605 0.04618 -2.76035 D86 -0.62065 -0.00064 0.00000 0.03463 0.03478 -0.58587 D87 1.39844 -0.00050 0.00000 0.04660 0.04676 1.44520 D88 -0.18338 0.00033 0.00000 -0.04840 -0.04808 -0.23146 D89 -2.26475 0.00039 0.00000 -0.08534 -0.08528 -2.35002 D90 1.99636 0.00054 0.00000 -0.07023 -0.07020 1.92616 D91 -2.37296 0.00043 0.00000 -0.04164 -0.04144 -2.41440 D92 1.82886 0.00049 0.00000 -0.07858 -0.07864 1.75022 D93 -0.19322 0.00064 0.00000 -0.06347 -0.06356 -0.25678 D94 1.87747 0.00015 0.00000 -0.05205 -0.05185 1.82562 D95 -0.20389 0.00021 0.00000 -0.08899 -0.08905 -0.29294 D96 -2.22598 0.00036 0.00000 -0.07389 -0.07397 -2.29994 D97 0.41379 0.00007 0.00000 -0.04295 -0.04424 0.36956 D98 -1.78952 0.00064 0.00000 -0.02747 -0.02841 -1.81794 D99 2.44411 0.00040 0.00000 -0.02646 -0.02741 2.41670 D100 0.62295 0.00015 0.00000 0.06359 0.06381 0.68676 Item Value Threshold Converged? Maximum Force 0.007797 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.277527 0.001800 NO RMS Displacement 0.046178 0.001200 NO Predicted change in Energy=-5.824120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.202687 -7.118053 0.491203 2 8 0 -3.180368 -6.680986 -0.420063 3 8 0 0.788189 -7.037221 1.467930 4 6 0 -0.120415 -6.382326 0.991169 5 6 0 -0.463943 -4.935554 0.981121 6 6 0 -1.760239 -4.835129 0.452955 7 6 0 -2.186992 -6.203292 0.095172 8 6 0 -0.674846 -4.352049 3.055243 9 6 0 -1.402545 -5.465015 3.432647 10 6 0 -2.682453 -5.614142 2.938712 11 6 0 -3.168682 -4.636249 2.101989 12 6 0 -2.803554 -3.227983 2.389675 13 6 0 -1.344616 -3.069624 2.757306 14 1 0 0.399526 -4.287284 3.277859 15 1 0 -0.912852 -6.297590 3.954347 16 1 0 -3.219559 -6.565226 3.062446 17 1 0 -4.062143 -4.819986 1.489432 18 1 0 -3.065409 -2.556961 1.533125 19 1 0 -1.260343 -2.400671 3.655942 20 1 0 -0.806775 -2.530441 1.930952 21 1 0 -3.433138 -2.904232 3.266594 22 1 0 0.347373 -4.210135 0.891364 23 1 0 -2.204170 -3.951219 -0.008025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.220958 0.000000 3 O 2.219035 4.409180 0.000000 4 C 1.400919 3.382911 1.217272 0.000000 5 C 2.355645 3.519775 2.494358 1.487031 0.000000 6 C 2.350333 2.487190 3.517651 2.317868 1.403363 7 C 1.400887 1.216740 3.381065 2.259558 2.315375 8 C 3.808372 4.876406 3.445313 2.947850 2.164934 9 C 3.380025 4.413912 3.336354 2.906223 2.677925 10 C 3.231370 3.559135 4.029108 3.308635 3.035528 11 C 3.552340 3.246819 4.671566 3.684377 2.943049 12 C 4.615150 4.467644 5.316063 4.370919 3.220807 13 C 4.641675 5.148553 4.685421 3.948658 2.722519 14 H 4.283198 5.676273 3.314974 3.144597 2.537880 15 H 3.570788 4.942073 3.102074 3.068479 3.301020 16 H 3.314314 3.484652 4.339044 3.732068 3.818529 17 H 3.801850 2.808384 5.333134 4.269238 3.635764 18 H 5.035761 4.564618 5.909923 4.857995 3.567917 19 H 5.680897 6.214612 5.521003 4.924837 3.770219 20 H 4.824501 5.328062 4.803058 4.023841 2.608502 21 H 5.516701 5.283862 6.175467 5.314962 4.262132 22 H 3.319458 4.502211 2.918761 2.224230 1.092027 23 H 3.358725 2.928202 4.544895 3.354207 2.230631 6 7 8 9 10 6 C 0.000000 7 C 1.477158 0.000000 8 C 2.860655 3.804695 0.000000 9 C 3.066475 3.507015 1.382270 0.000000 10 C 2.763390 2.945895 2.374224 1.379991 0.000000 11 C 2.177746 2.728856 2.684898 2.361513 1.375790 12 C 2.724391 3.807539 2.497579 2.838121 2.451502 13 C 2.932539 4.197193 1.477150 2.489446 2.880501 14 H 3.597888 4.526660 1.099103 2.158348 3.372560 15 H 3.888007 4.065164 2.156424 1.097794 2.151767 16 H 3.454315 3.162579 3.372501 2.156167 1.099252 17 H 2.524535 2.715454 3.760919 3.356428 2.152822 18 H 2.839064 4.016846 3.354694 3.850984 3.386544 19 H 4.054085 5.291284 2.124034 3.075758 3.586532 20 H 2.899165 4.331850 2.144689 3.349889 3.747393 21 H 3.800463 4.742846 3.122341 3.272383 2.831015 22 H 2.241617 3.321084 2.397383 3.330924 3.916977 23 H 1.091272 2.254502 3.447189 3.843489 3.417210 11 12 13 14 15 11 C 0.000000 12 C 1.483001 0.000000 13 C 2.492182 1.512856 0.000000 14 H 3.773135 3.488654 2.189909 0.000000 15 H 3.358579 3.930069 3.469740 2.494254 0.000000 16 H 2.155463 3.429704 3.978411 4.281728 2.487572 17 H 1.098753 2.220125 3.472208 4.836190 4.263467 18 H 2.158172 1.119158 2.173148 4.247809 4.948547 19 H 3.324806 2.160875 1.123453 2.541145 3.923745 20 H 3.168956 2.164282 1.123767 2.521074 4.277475 21 H 2.103835 1.127022 2.156074 4.074588 4.282490 22 H 3.742970 3.624623 2.765019 2.388311 3.915035 23 H 2.419031 2.575130 3.027062 4.205854 4.782610 16 17 18 19 20 16 H 0.000000 17 H 2.496034 0.000000 18 H 4.292874 2.473190 0.000000 19 H 4.640505 4.289165 2.790885 0.000000 20 H 4.835421 4.004295 2.293555 1.788338 0.000000 21 H 3.672897 2.687762 1.805751 2.264113 2.970091 22 H 4.794064 4.491484 3.846026 3.674479 2.287831 23 H 4.158346 2.539527 2.249629 4.088969 2.780460 21 22 23 21 H 0.000000 22 H 4.651812 0.000000 23 H 3.650982 2.717777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.134926 0.054946 0.230309 2 8 0 -1.872519 2.252263 0.041633 3 8 0 -1.958809 -2.155068 0.135765 4 6 0 -1.518519 -1.097146 -0.274962 5 6 0 -0.318780 -0.706875 -1.062095 6 6 0 -0.251325 0.694282 -1.021635 7 6 0 -1.427748 1.160536 -0.259644 8 6 0 1.394856 -1.367375 0.084260 9 6 0 0.915436 -0.928313 1.304117 10 6 0 0.804761 0.430452 1.518326 11 6 0 1.189514 1.276550 0.503988 12 6 0 2.370395 0.897872 -0.309287 13 6 0 2.373433 -0.568512 -0.681362 14 1 0 1.328626 -2.429490 -0.190610 15 1 0 0.459164 -1.636056 2.008436 16 1 0 0.259581 0.813554 2.392606 17 1 0 0.893928 2.334704 0.518068 18 1 0 2.453077 1.533609 -1.226630 19 1 0 3.399656 -0.991675 -0.508318 20 1 0 2.187494 -0.675157 -1.784497 21 1 0 3.278965 1.111002 0.322579 22 1 0 0.007541 -1.364000 -1.870935 23 1 0 0.269868 1.337546 -1.732581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2696999 0.8691956 0.6628571 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6485420566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.009492 0.001404 -0.005616 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462536003832E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003383672 -0.007664661 -0.006738687 2 8 -0.010309649 -0.004106678 -0.006300974 3 8 0.011797998 -0.004387641 -0.002346047 4 6 -0.004252075 -0.000688131 0.019245372 5 6 0.005015276 0.005432526 -0.008874035 6 6 0.003563111 0.005851562 -0.002709674 7 6 -0.006671419 0.000063389 0.001125035 8 6 0.013680722 0.000951185 0.001371205 9 6 0.017790830 -0.006437954 0.012280296 10 6 -0.015053733 -0.019053042 -0.000180886 11 6 -0.013151130 0.010139015 -0.010701125 12 6 -0.005999619 0.005892320 0.000633697 13 6 0.002163485 0.012311527 -0.002560474 14 1 0.002925028 -0.000575731 0.001907238 15 1 0.001467402 -0.002065458 0.002864752 16 1 -0.000876710 -0.002370192 0.000363640 17 1 -0.003924868 0.001076551 -0.000075266 18 1 -0.000387539 0.000584205 -0.001202052 19 1 0.000021407 0.000107352 0.002513086 20 1 0.001491814 -0.000216566 -0.000642002 21 1 -0.001339730 0.001557234 -0.000463367 22 1 -0.001099666 0.003580934 0.001700144 23 1 -0.000234606 0.000018255 -0.001209874 ------------------------------------------------------------------- Cartesian Forces: Max 0.019245372 RMS 0.006660999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025588203 RMS 0.003969100 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 19 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 --- -0.04948 0.00041 0.00551 0.01027 0.01730 Eigenvalues --- 0.01993 0.02031 0.02316 0.02742 0.02789 Eigenvalues --- 0.03174 0.03306 0.03691 0.03757 0.03898 Eigenvalues --- 0.04733 0.05164 0.05413 0.06044 0.06310 Eigenvalues --- 0.06428 0.06815 0.07332 0.07580 0.07924 Eigenvalues --- 0.08519 0.08843 0.09414 0.09949 0.10158 Eigenvalues --- 0.11720 0.12794 0.13969 0.14078 0.15369 Eigenvalues --- 0.15887 0.18304 0.18586 0.21548 0.24389 Eigenvalues --- 0.24646 0.26621 0.28948 0.29724 0.30756 Eigenvalues --- 0.31235 0.31360 0.31435 0.31714 0.32311 Eigenvalues --- 0.32687 0.32694 0.33013 0.33101 0.33990 Eigenvalues --- 0.34199 0.35707 0.41879 0.43530 0.51430 Eigenvalues --- 0.54088 0.96383 1.000861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 R27 D38 1 0.43706 0.41994 0.27058 0.24817 0.22063 D14 D37 R6 D33 D86 1 -0.14380 0.13529 -0.13392 0.12256 0.12251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00655 -0.02616 -0.00112 -0.04948 2 R2 0.00536 -0.02168 -0.00060 0.00041 3 R3 0.00115 -0.02087 0.00112 0.00551 4 R4 0.00106 -0.01977 -0.00172 0.01027 5 R5 0.00527 -0.01860 0.00021 0.01730 6 R6 0.06606 -0.13392 0.00050 0.01993 7 R7 -0.12867 0.41994 -0.00017 0.02031 8 R8 0.01492 -0.00536 0.00004 0.02316 9 R9 0.01281 -0.03791 -0.00267 0.02742 10 R10 -0.14268 0.43706 0.00046 0.02789 11 R11 0.01132 -0.00991 -0.00020 0.03174 12 R12 0.43572 0.27058 0.00259 0.03306 13 R13 0.04510 -0.07744 0.00356 0.03691 14 R14 0.01941 -0.02193 0.00003 0.03757 15 R15 0.00691 -0.00337 0.00101 0.03898 16 R16 -0.03470 0.07359 -0.00183 0.04733 17 R17 -0.00187 0.00602 -0.00276 0.05164 18 R18 0.04678 -0.08925 -0.00173 0.05413 19 R19 -0.00967 -0.00296 -0.00411 0.06044 20 R20 0.01655 -0.00429 -0.00100 0.06310 21 R21 0.00699 -0.00648 0.00110 0.06428 22 R22 0.00410 0.00568 -0.00013 0.06815 23 R23 -0.00064 -0.00374 -0.00177 0.07332 24 R24 -0.00274 0.00174 -0.00023 0.07580 25 R25 -0.00154 0.00106 -0.00067 0.07924 26 R26 -0.01506 -0.00741 -0.00041 0.08519 27 R27 0.25567 0.24817 0.00220 0.08843 28 A1 0.01267 -0.02663 -0.00075 0.09414 29 A2 0.00190 -0.00781 -0.00179 0.09949 30 A3 0.00445 -0.00244 0.00004 0.10158 31 A4 -0.00191 0.00791 -0.00068 0.11720 32 A5 -0.00936 0.01104 0.00325 0.12794 33 A6 0.05816 -0.01652 -0.00042 0.13969 34 A7 -0.02730 0.01168 -0.00047 0.14078 35 A8 0.00523 -0.02397 0.00096 0.15369 36 A9 -0.04618 0.03614 0.00118 0.15887 37 A10 0.08557 -0.06314 -0.00040 0.18304 38 A11 -0.00639 0.01404 0.00133 0.18586 39 A12 -0.01284 0.00614 -0.00837 0.21548 40 A13 -0.04463 0.01935 0.00045 0.24389 41 A14 0.08992 -0.01071 -0.00115 0.24646 42 A15 -0.02273 0.00689 -0.00194 0.26621 43 A16 0.09249 -0.08245 -0.00201 0.28948 44 A17 0.00037 -0.00947 0.00033 0.29724 45 A18 -0.00055 0.00230 0.00203 0.30756 46 A19 0.08156 -0.03690 0.00150 0.31235 47 A20 0.00034 0.00927 -0.00148 0.31360 48 A21 0.04158 0.09435 0.00023 0.31435 49 A22 -0.10268 -0.00632 -0.00283 0.31714 50 A23 0.07019 -0.05084 -0.00163 0.32311 51 A24 0.06908 -0.01993 0.00022 0.32687 52 A25 0.01170 -0.04403 -0.00055 0.32694 53 A26 -0.04177 0.00694 -0.00115 0.33013 54 A27 -0.01227 0.02076 0.00149 0.33101 55 A28 0.00280 0.01111 -0.00194 0.33990 56 A29 -0.01662 0.02473 0.00425 0.34199 57 A30 -0.00369 0.01184 -0.00225 0.35707 58 A31 0.02389 -0.03406 -0.00323 0.41879 59 A32 -0.01404 0.00945 0.01117 0.43530 60 A33 0.02140 -0.03974 0.01935 0.51430 61 A34 -0.00474 0.03781 0.04261 0.54088 62 A35 0.07676 -0.05289 -0.00120 0.96383 63 A36 0.05515 -0.01224 0.01778 1.00086 64 A37 0.01888 -0.05634 0.000001000.00000 65 A38 -0.04108 0.00748 0.000001000.00000 66 A39 -0.01380 0.01390 0.000001000.00000 67 A40 -0.00166 0.02486 0.000001000.00000 68 A41 -0.01613 0.01188 0.000001000.00000 69 A42 -0.00426 0.02029 0.000001000.00000 70 A43 0.01115 -0.01416 0.000001000.00000 71 A44 0.00438 0.00065 0.000001000.00000 72 A45 0.00402 -0.01459 0.000001000.00000 73 A46 0.00223 -0.00658 0.000001000.00000 74 A47 -0.00814 0.01289 0.000001000.00000 75 A48 0.00015 -0.02543 0.000001000.00000 76 A49 -0.00560 0.03210 0.000001000.00000 77 A50 0.00335 -0.01286 0.000001000.00000 78 A51 0.00647 -0.00136 0.000001000.00000 79 A52 0.00473 -0.00748 0.000001000.00000 80 A53 -0.05630 -0.00945 0.000001000.00000 81 A54 -0.03370 0.00766 0.000001000.00000 82 A55 -0.01946 -0.00543 0.000001000.00000 83 D1 0.00978 -0.02858 0.000001000.00000 84 D2 -0.01574 -0.01586 0.000001000.00000 85 D3 0.00591 -0.07924 0.000001000.00000 86 D4 0.01133 -0.01133 0.000001000.00000 87 D5 0.09154 0.00910 0.000001000.00000 88 D6 0.01440 0.03785 0.000001000.00000 89 D7 0.04137 0.00842 0.000001000.00000 90 D8 0.16731 -0.07224 0.000001000.00000 91 D9 -0.01844 0.05607 0.000001000.00000 92 D10 0.00853 0.02664 0.000001000.00000 93 D11 0.13447 -0.05401 0.000001000.00000 94 D12 -0.00665 -0.04401 0.000001000.00000 95 D13 0.08668 -0.04805 0.000001000.00000 96 D14 0.17732 -0.14380 0.000001000.00000 97 D15 -0.07016 -0.01973 0.000001000.00000 98 D16 0.02317 -0.02376 0.000001000.00000 99 D17 0.11381 -0.11951 0.000001000.00000 100 D18 -0.16925 0.06905 0.000001000.00000 101 D19 -0.07592 0.06502 0.000001000.00000 102 D20 0.01472 -0.03073 0.000001000.00000 103 D21 -0.04719 0.03874 0.000001000.00000 104 D22 -0.02743 0.04315 0.000001000.00000 105 D23 -0.04393 0.04199 0.000001000.00000 106 D24 -0.03212 0.03435 0.000001000.00000 107 D25 -0.01235 0.03875 0.000001000.00000 108 D26 -0.02885 0.03760 0.000001000.00000 109 D27 -0.05313 0.04859 0.000001000.00000 110 D28 -0.03337 0.05300 0.000001000.00000 111 D29 -0.04987 0.05184 0.000001000.00000 112 D30 -0.03583 0.06311 0.000001000.00000 113 D31 0.13954 -0.06251 0.000001000.00000 114 D32 -0.00318 0.03722 0.000001000.00000 115 D33 0.00366 0.12256 0.000001000.00000 116 D34 0.04661 -0.00445 0.000001000.00000 117 D35 -0.02040 0.03164 0.000001000.00000 118 D36 -0.01356 0.11698 0.000001000.00000 119 D37 -0.18412 0.13529 0.000001000.00000 120 D38 -0.17727 0.22063 0.000001000.00000 121 D39 -0.13432 0.09361 0.000001000.00000 122 D40 -0.00593 0.02506 0.000001000.00000 123 D41 -0.02133 0.02030 0.000001000.00000 124 D42 -0.01269 0.03625 0.000001000.00000 125 D43 0.01929 0.03729 0.000001000.00000 126 D44 0.00390 0.03253 0.000001000.00000 127 D45 0.01254 0.04848 0.000001000.00000 128 D46 0.00712 0.03684 0.000001000.00000 129 D47 -0.00827 0.03208 0.000001000.00000 130 D48 0.00037 0.04803 0.000001000.00000 131 D49 -0.06417 0.09761 0.000001000.00000 132 D50 -0.06376 0.07877 0.000001000.00000 133 D51 -0.07116 0.09195 0.000001000.00000 134 D52 0.02908 -0.04095 0.000001000.00000 135 D53 0.05217 -0.03053 0.000001000.00000 136 D54 0.14653 -0.09493 0.000001000.00000 137 D55 0.16962 -0.08451 0.000001000.00000 138 D56 -0.02545 0.03795 0.000001000.00000 139 D57 -0.00235 0.04838 0.000001000.00000 140 D58 -0.06135 0.04817 0.000001000.00000 141 D59 -0.06237 0.02215 0.000001000.00000 142 D60 -0.05969 0.01633 0.000001000.00000 143 D61 -0.17960 0.11939 0.000001000.00000 144 D62 -0.18062 0.09337 0.000001000.00000 145 D63 -0.17794 0.08755 0.000001000.00000 146 D64 -0.01309 -0.00937 0.000001000.00000 147 D65 -0.01411 -0.03539 0.000001000.00000 148 D66 -0.01143 -0.04120 0.000001000.00000 149 D67 0.01753 -0.00110 0.000001000.00000 150 D68 0.03231 0.04738 0.000001000.00000 151 D69 -0.00231 -0.01683 0.000001000.00000 152 D70 0.01248 0.03165 0.000001000.00000 153 D71 -0.03794 0.02490 0.000001000.00000 154 D72 -0.13500 0.06735 0.000001000.00000 155 D73 0.02950 -0.07216 0.000001000.00000 156 D74 -0.05573 -0.01490 0.000001000.00000 157 D75 -0.15279 0.02755 0.000001000.00000 158 D76 0.01171 -0.11196 0.000001000.00000 159 D77 -0.03793 0.01712 0.000001000.00000 160 D78 -0.02364 0.06354 0.000001000.00000 161 D79 -0.02452 0.02970 0.000001000.00000 162 D80 -0.03430 0.05531 0.000001000.00000 163 D81 -0.02737 0.04986 0.000001000.00000 164 D82 0.08665 -0.03656 0.000001000.00000 165 D83 0.07688 -0.01096 0.000001000.00000 166 D84 0.08381 -0.01641 0.000001000.00000 167 D85 -0.07583 0.09691 0.000001000.00000 168 D86 -0.08560 0.12251 0.000001000.00000 169 D87 -0.07867 0.11707 0.000001000.00000 170 D88 0.06149 -0.05033 0.000001000.00000 171 D89 0.06435 -0.01724 0.000001000.00000 172 D90 0.05330 -0.00046 0.000001000.00000 173 D91 0.07577 -0.08639 0.000001000.00000 174 D92 0.07863 -0.05331 0.000001000.00000 175 D93 0.06758 -0.03652 0.000001000.00000 176 D94 0.06821 -0.07019 0.000001000.00000 177 D95 0.07107 -0.03711 0.000001000.00000 178 D96 0.06002 -0.02032 0.000001000.00000 179 D97 0.05058 0.00767 0.000001000.00000 180 D98 0.06028 -0.03014 0.000001000.00000 181 D99 0.05060 -0.01037 0.000001000.00000 182 D100 -0.15933 0.10623 0.000001000.00000 RFO step: Lambda0=2.544185410D-05 Lambda=-6.94276368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02008299 RMS(Int)= 0.00029823 Iteration 2 RMS(Cart)= 0.00026836 RMS(Int)= 0.00018234 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64735 0.01124 0.00000 0.02001 0.02016 2.66751 R2 2.64729 0.01118 0.00000 0.02221 0.02213 2.66942 R3 2.29930 0.01270 0.00000 0.01055 0.01055 2.30985 R4 2.30031 0.01025 0.00000 0.00926 0.00926 2.30957 R5 2.81008 0.00848 0.00000 0.01613 0.01630 2.82638 R6 2.65197 0.00870 0.00000 0.01052 0.01053 2.66250 R7 4.09113 0.00237 0.00000 0.01336 0.01330 4.10443 R8 2.06363 0.00193 0.00000 0.00373 0.00376 2.06739 R9 2.79142 0.01004 0.00000 0.01936 0.01915 2.81058 R10 4.11534 0.00337 0.00000 0.03077 0.03097 4.14632 R11 2.06221 0.00062 0.00000 0.00073 0.00073 2.06294 R12 5.97641 0.00272 0.00000 -0.05009 -0.05029 5.92612 R13 2.61211 0.01246 0.00000 0.02302 0.02303 2.63514 R14 2.79141 0.01438 0.00000 0.02766 0.02765 2.81906 R15 2.07700 0.00321 0.00000 0.00694 0.00694 2.08394 R16 2.60781 0.02559 0.00000 0.04992 0.04996 2.65776 R17 2.07453 0.00358 0.00000 0.00793 0.00793 2.08246 R18 2.59987 0.02011 0.00000 0.03734 0.03748 2.63734 R19 2.07729 0.00132 0.00000 0.00552 0.00561 2.08289 R20 2.80247 0.00981 0.00000 0.01639 0.01635 2.81882 R21 2.07634 0.00305 0.00000 0.00568 0.00568 2.08202 R22 2.85888 0.01271 0.00000 0.02576 0.02567 2.88455 R23 2.11490 0.00136 0.00000 0.00196 0.00196 2.11686 R24 2.12976 0.00084 0.00000 0.00159 0.00159 2.13135 R25 2.12302 0.00208 0.00000 0.00410 0.00410 2.12711 R26 2.12361 0.00117 0.00000 -0.00018 -0.00013 2.12348 R27 4.32337 0.00073 0.00000 -0.01040 -0.01038 4.31300 A1 1.87630 0.00227 0.00000 0.00805 0.00830 1.88460 A2 2.01959 0.00191 0.00000 0.01117 0.00987 2.02946 A3 1.90718 -0.00184 0.00000 -0.00675 -0.00746 1.89972 A4 2.34412 0.00077 0.00000 0.00828 0.00700 2.35112 A5 1.86038 0.00096 0.00000 0.00423 0.00423 1.86461 A6 1.85278 -0.00270 0.00000 -0.03927 -0.03918 1.81360 A7 2.06602 0.00139 0.00000 0.01724 0.01703 2.08304 A8 1.82482 0.00288 0.00000 0.00866 0.00857 1.83339 A9 2.22407 -0.00198 0.00000 -0.00613 -0.00631 2.21777 A10 1.54287 -0.00116 0.00000 -0.00108 -0.00089 1.54198 A11 1.86684 0.00186 0.00000 0.00482 0.00474 1.87158 A12 1.89542 0.00242 0.00000 0.00710 0.00684 1.90226 A13 2.20522 -0.00154 0.00000 0.00044 0.00055 2.20576 A14 1.65203 -0.00144 0.00000 0.00493 0.00520 1.65723 A15 2.12984 -0.00031 0.00000 -0.00630 -0.00636 2.12348 A16 1.55360 -0.00104 0.00000 -0.00917 -0.00914 1.54446 A17 2.02305 0.00263 0.00000 0.00841 0.00833 2.03138 A18 1.91064 -0.00310 0.00000 -0.00959 -0.00976 1.90088 A19 1.46000 -0.00087 0.00000 -0.00557 -0.00535 1.45466 A20 2.34909 0.00053 0.00000 0.00214 0.00182 2.35091 A21 1.65672 0.00031 0.00000 0.02259 0.02254 1.67925 A22 1.54386 0.00192 0.00000 0.00921 0.00906 1.55292 A23 1.66679 -0.00065 0.00000 -0.00667 -0.00669 1.66010 A24 1.65583 -0.00232 0.00000 -0.00188 -0.00192 1.65391 A25 1.68575 0.00226 0.00000 0.01228 0.01230 1.69805 A26 2.11227 0.00123 0.00000 -0.00126 -0.00128 2.11098 A27 2.10221 -0.00156 0.00000 -0.00568 -0.00566 2.09655 A28 2.01852 0.00058 0.00000 0.00586 0.00585 2.02437 A29 2.06867 -0.00293 0.00000 0.00117 0.00119 2.06986 A30 2.10084 0.00103 0.00000 -0.00211 -0.00212 2.09871 A31 2.09654 0.00183 0.00000 0.00032 0.00029 2.09683 A32 2.05857 -0.00178 0.00000 -0.00519 -0.00533 2.05324 A33 2.10178 0.00081 0.00000 -0.00151 -0.00172 2.10007 A34 2.10686 0.00096 0.00000 0.00699 0.00732 2.11418 A35 1.73862 -0.00289 0.00000 -0.02552 -0.02543 1.71319 A36 1.64525 -0.00053 0.00000 0.01594 0.01571 1.66095 A37 1.65939 0.00220 0.00000 0.01059 0.01071 1.67010 A38 2.06006 0.00154 0.00000 -0.00022 -0.00012 2.05994 A39 2.10318 -0.00071 0.00000 0.00219 0.00226 2.10544 A40 2.05686 -0.00037 0.00000 -0.00214 -0.00232 2.05455 A41 1.96489 0.00020 0.00000 0.00441 0.00428 1.96917 A42 1.94259 -0.00071 0.00000 -0.00621 -0.00619 1.93639 A43 1.86104 0.00065 0.00000 0.00181 0.00183 1.86287 A44 1.92715 -0.00022 0.00000 -0.00124 -0.00122 1.92593 A45 1.89607 0.00060 0.00000 0.00615 0.00619 1.90226 A46 1.86771 -0.00049 0.00000 -0.00494 -0.00495 1.86275 A47 1.97730 0.00285 0.00000 0.00372 0.00366 1.98096 A48 1.89822 -0.00133 0.00000 -0.00926 -0.00928 1.88894 A49 1.92608 -0.00143 0.00000 -0.00224 -0.00215 1.92393 A50 1.90609 -0.00006 0.00000 0.00381 0.00387 1.90996 A51 1.91036 -0.00137 0.00000 -0.00064 -0.00073 1.90963 A52 1.84066 0.00123 0.00000 0.00471 0.00472 1.84537 A53 1.19807 0.00063 0.00000 0.01277 0.01268 1.21075 A54 1.79602 0.00042 0.00000 0.00695 0.00691 1.80292 A55 1.64644 0.00198 0.00000 0.01181 0.01176 1.65819 D1 3.05449 0.00250 0.00000 0.04275 0.04260 3.09710 D2 0.05640 -0.00241 0.00000 -0.03145 -0.03146 0.02494 D3 3.08830 0.00028 0.00000 -0.01576 -0.01576 3.07254 D4 -0.07946 0.00212 0.00000 0.01512 0.01519 -0.06427 D5 -1.58213 -0.00004 0.00000 0.00599 0.00609 -1.57604 D6 -0.01112 0.00193 0.00000 0.03682 0.03677 0.02565 D7 1.92721 0.00442 0.00000 0.03147 0.03145 1.95867 D8 -2.66143 0.00197 0.00000 0.01357 0.01312 -2.64830 D9 -2.97167 -0.00432 0.00000 -0.05668 -0.05663 -3.02829 D10 -1.03333 -0.00183 0.00000 -0.06204 -0.06195 -1.09528 D11 0.66121 -0.00428 0.00000 -0.07993 -0.08028 0.58094 D12 -0.03631 -0.00067 0.00000 -0.02659 -0.02672 -0.06303 D13 1.72785 -0.00062 0.00000 -0.01645 -0.01633 1.71151 D14 -2.75747 -0.00079 0.00000 -0.02265 -0.02265 -2.78013 D15 -1.99402 0.00073 0.00000 0.01192 0.01175 -1.98227 D16 -0.22987 0.00078 0.00000 0.02206 0.02214 -0.20773 D17 1.56800 0.00061 0.00000 0.01586 0.01582 1.58382 D18 2.55525 0.00067 0.00000 0.00864 0.00843 2.56368 D19 -1.96378 0.00072 0.00000 0.01878 0.01881 -1.94496 D20 -0.16591 0.00055 0.00000 0.01258 0.01250 -0.15342 D21 -0.76414 0.00105 0.00000 -0.00645 -0.00637 -0.77051 D22 -2.89102 0.00028 0.00000 -0.00378 -0.00371 -2.89473 D23 1.35772 -0.00026 0.00000 -0.01130 -0.01125 1.34648 D24 1.19902 0.00225 0.00000 -0.01382 -0.01376 1.18526 D25 -0.92787 0.00148 0.00000 -0.01116 -0.01110 -0.93896 D26 -2.96231 0.00094 0.00000 -0.01868 -0.01864 -2.98094 D27 -2.84344 0.00031 0.00000 -0.01911 -0.01918 -2.86262 D28 1.31287 -0.00046 0.00000 -0.01644 -0.01652 1.29635 D29 -0.72157 -0.00100 0.00000 -0.02396 -0.02406 -0.74563 D30 -2.69650 0.00116 0.00000 0.04474 0.04499 -2.65151 D31 1.05081 -0.00004 0.00000 0.01053 0.01059 1.06139 D32 0.07292 -0.00095 0.00000 0.00787 0.00786 0.08077 D33 -3.10173 0.00141 0.00000 0.04695 0.04694 -3.05479 D34 1.51653 -0.00096 0.00000 0.00596 0.00605 1.52258 D35 -1.86550 -0.00340 0.00000 -0.00244 -0.00233 -1.86782 D36 1.24304 -0.00104 0.00000 0.03664 0.03676 1.27980 D37 2.81631 -0.00123 0.00000 0.00596 0.00588 2.82218 D38 -0.35834 0.00112 0.00000 0.04504 0.04496 -0.31338 D39 -2.02327 -0.00124 0.00000 0.00404 0.00407 -2.01920 D40 -0.78732 -0.00294 0.00000 -0.03150 -0.03137 -0.81869 D41 1.29629 -0.00200 0.00000 -0.03258 -0.03259 1.26370 D42 -2.91895 -0.00215 0.00000 -0.03108 -0.03099 -2.94995 D43 1.12639 -0.00099 0.00000 -0.02295 -0.02278 1.10361 D44 -3.07319 -0.00005 0.00000 -0.02402 -0.02399 -3.09718 D45 -1.00524 -0.00021 0.00000 -0.02253 -0.02240 -1.02764 D46 -3.02645 -0.00143 0.00000 -0.02990 -0.02980 -3.05625 D47 -0.94284 -0.00049 0.00000 -0.03097 -0.03102 -0.97386 D48 1.12510 -0.00065 0.00000 -0.02948 -0.02943 1.09568 D49 1.80323 -0.00275 0.00000 -0.01041 -0.01058 1.79265 D50 -2.46274 -0.00016 0.00000 -0.00403 -0.00426 -2.46701 D51 -0.11290 0.00057 0.00000 0.00006 0.00009 -0.11282 D52 -1.18702 0.00184 0.00000 0.00448 0.00458 -1.18243 D53 1.75697 0.00169 0.00000 0.00097 0.00102 1.75799 D54 0.54192 -0.00107 0.00000 -0.00215 -0.00209 0.53982 D55 -2.79728 -0.00121 0.00000 -0.00565 -0.00565 -2.80293 D56 -2.94925 -0.00010 0.00000 -0.00468 -0.00460 -2.95385 D57 -0.00526 -0.00024 0.00000 -0.00818 -0.00816 -0.01342 D58 1.34975 -0.00225 0.00000 0.00588 0.00585 1.35559 D59 -2.81046 -0.00137 0.00000 0.00659 0.00656 -2.80390 D60 -0.79924 -0.00144 0.00000 0.00573 0.00578 -0.79345 D61 -0.38531 -0.00027 0.00000 0.01517 0.01517 -0.37014 D62 1.73767 0.00061 0.00000 0.01588 0.01589 1.75356 D63 -2.53429 0.00054 0.00000 0.01501 0.01511 -2.51918 D64 3.08999 -0.00078 0.00000 0.01971 0.01971 3.10970 D65 -1.07021 0.00010 0.00000 0.02042 0.02042 -1.04979 D66 0.94101 0.00003 0.00000 0.01955 0.01964 0.96065 D67 -0.00855 -0.00119 0.00000 -0.01380 -0.01382 -0.02237 D68 2.94331 -0.00114 0.00000 -0.01137 -0.01140 2.93191 D69 -2.95303 -0.00096 0.00000 -0.01002 -0.00998 -2.96302 D70 -0.00118 -0.00090 0.00000 -0.00759 -0.00756 -0.00874 D71 1.09722 -0.00004 0.00000 0.01621 0.01596 1.11318 D72 -0.65017 0.00182 0.00000 0.01228 0.01223 -0.63794 D73 2.87342 0.00055 0.00000 0.01328 0.01324 2.88666 D74 -1.85406 -0.00008 0.00000 0.01473 0.01456 -1.83950 D75 2.68174 0.00178 0.00000 0.01081 0.01083 2.69257 D76 -0.07785 0.00051 0.00000 0.01180 0.01184 -0.06602 D77 -1.82897 -0.00022 0.00000 0.01517 0.01508 -1.81389 D78 1.11760 -0.00046 0.00000 0.01631 0.01617 1.13377 D79 -1.04934 0.00245 0.00000 0.02644 0.02650 -1.02284 D80 1.12514 0.00177 0.00000 0.02334 0.02334 1.14848 D81 -3.12697 0.00119 0.00000 0.01522 0.01524 -3.11173 D82 0.75300 -0.00086 0.00000 0.00603 0.00606 0.75906 D83 2.92749 -0.00154 0.00000 0.00293 0.00290 2.93038 D84 -1.32463 -0.00212 0.00000 -0.00519 -0.00520 -1.32983 D85 -2.76035 0.00029 0.00000 0.00601 0.00608 -2.75427 D86 -0.58587 -0.00039 0.00000 0.00290 0.00291 -0.58295 D87 1.44520 -0.00097 0.00000 -0.00521 -0.00518 1.44002 D88 -0.23146 -0.00051 0.00000 -0.01819 -0.01825 -0.24972 D89 -2.35002 -0.00068 0.00000 -0.01157 -0.01161 -2.36164 D90 1.92616 -0.00137 0.00000 -0.01894 -0.01900 1.90716 D91 -2.41440 0.00044 0.00000 -0.01235 -0.01236 -2.42675 D92 1.75022 0.00027 0.00000 -0.00573 -0.00572 1.74451 D93 -0.25678 -0.00042 0.00000 -0.01311 -0.01310 -0.26988 D94 1.82562 0.00081 0.00000 -0.00930 -0.00932 1.81630 D95 -0.29294 0.00063 0.00000 -0.00269 -0.00268 -0.29562 D96 -2.29994 -0.00005 0.00000 -0.01006 -0.01006 -2.31001 D97 0.36956 0.00119 0.00000 -0.00130 -0.00127 0.36828 D98 -1.81794 -0.00048 0.00000 -0.00401 -0.00392 -1.82186 D99 2.41670 -0.00041 0.00000 -0.01071 -0.01066 2.40604 D100 0.68676 -0.00086 0.00000 -0.00637 -0.00651 0.68025 Item Value Threshold Converged? Maximum Force 0.025588 0.000450 NO RMS Force 0.003969 0.000300 NO Maximum Displacement 0.078041 0.001800 NO RMS Displacement 0.020040 0.001200 NO Predicted change in Energy=-3.681757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.194106 -7.134608 0.513857 2 8 0 -3.173166 -6.713250 -0.450591 3 8 0 0.820394 -7.027726 1.485616 4 6 0 -0.115716 -6.385811 1.032466 5 6 0 -0.462850 -4.932309 0.970677 6 6 0 -1.766439 -4.846194 0.443101 7 6 0 -2.193458 -6.227924 0.095945 8 6 0 -0.658689 -4.353139 3.054824 9 6 0 -1.394193 -5.477609 3.427805 10 6 0 -2.698737 -5.626261 2.923713 11 6 0 -3.191743 -4.616975 2.095433 12 6 0 -2.812444 -3.208067 2.405502 13 6 0 -1.335475 -3.056805 2.760045 14 1 0 0.418080 -4.294578 3.285585 15 1 0 -0.901042 -6.317658 3.943079 16 1 0 -3.231886 -6.584701 3.033403 17 1 0 -4.094002 -4.782286 1.485128 18 1 0 -3.081784 -2.525316 1.559248 19 1 0 -1.233248 -2.392871 3.663241 20 1 0 -0.804256 -2.521714 1.926868 21 1 0 -3.436530 -2.890841 3.289784 22 1 0 0.338043 -4.193401 0.873447 23 1 0 -2.217396 -3.971322 -0.029080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.241513 0.000000 3 O 2.239185 4.449305 0.000000 4 C 1.411587 3.413895 1.222171 0.000000 5 C 2.365067 3.540843 2.510508 1.495656 0.000000 6 C 2.359960 2.502692 3.540851 2.332950 1.408935 7 C 1.412598 1.222322 3.413821 2.284516 2.332119 8 C 3.805227 4.917383 3.435624 2.918305 2.171972 9 C 3.358090 4.442241 3.328566 2.863037 2.683697 10 C 3.216587 3.576668 4.051729 3.290247 3.048788 11 C 3.581956 3.298022 4.720258 3.704135 2.968395 12 C 4.649200 4.535824 5.351027 4.388123 3.248434 13 C 4.657663 5.201431 4.694694 3.943934 2.735110 14 H 4.283385 5.718919 3.297248 3.120054 2.557643 15 H 3.537351 4.962194 3.083288 3.015468 3.308531 16 H 3.286800 3.486858 4.360376 3.708614 3.827897 17 H 3.858262 2.885059 5.403081 4.313114 3.670481 18 H 5.089376 4.646138 5.958533 4.896782 3.605391 19 H 5.692470 6.273163 5.517370 4.910541 3.780497 20 H 4.840183 5.369639 4.810232 4.025578 2.615688 21 H 5.544709 5.354491 6.204050 5.323354 4.288196 22 H 3.335788 4.520100 2.939526 2.244514 1.094014 23 H 3.368721 2.934168 4.567721 3.372491 2.236390 6 7 8 9 10 6 C 0.000000 7 C 1.487292 0.000000 8 C 2.879463 3.824303 0.000000 9 C 3.073387 3.507575 1.394458 0.000000 10 C 2.762448 2.934889 2.408282 1.406428 0.000000 11 C 2.194136 2.754937 2.721470 2.397309 1.395622 12 C 2.761992 3.851848 2.524177 2.864849 2.475709 13 C 2.959032 4.229605 1.491783 2.511900 2.913310 14 H 3.627136 4.553214 1.102775 2.168900 3.408648 15 H 3.894093 4.059413 2.169577 1.101993 2.179184 16 H 3.446679 3.135965 3.406122 2.181357 1.102219 17 H 2.550970 2.762565 3.801248 3.398004 2.174531 18 H 2.891780 4.079176 3.383648 3.880142 3.409450 19 H 4.083183 5.324963 2.131417 3.097893 3.626206 20 H 2.920713 4.360980 2.155827 3.367217 3.771070 21 H 3.836171 4.783509 3.148003 3.298721 2.856724 22 H 2.245035 3.339504 2.403622 3.342840 3.934299 23 H 1.091659 2.260189 3.476466 3.859613 3.418991 11 12 13 14 15 11 C 0.000000 12 C 1.491655 0.000000 13 C 2.514274 1.526440 0.000000 14 H 3.814607 3.520133 2.209803 0.000000 15 H 3.399033 3.960701 3.495921 2.503046 0.000000 16 H 2.180216 3.460036 4.014617 4.316308 2.516278 17 H 1.101758 2.228821 3.494591 4.882457 4.312062 18 H 2.162088 1.120196 2.184946 4.284808 4.981982 19 H 3.352665 2.177226 1.125621 2.546762 3.948749 20 H 3.180979 2.175544 1.123699 2.546225 4.299263 21 H 2.113276 1.127861 2.173154 4.102258 4.312606 22 H 3.759262 3.639181 2.766182 2.415585 3.933248 23 H 2.424825 2.619891 3.064856 4.247026 4.797513 16 17 18 19 20 16 H 0.000000 17 H 2.527667 0.000000 18 H 4.321373 2.474670 0.000000 19 H 4.686436 4.317105 2.803822 0.000000 20 H 4.860624 4.015937 2.307010 1.793217 0.000000 21 H 3.708398 2.695666 1.803942 2.289519 2.987083 22 H 4.809170 4.512644 3.866270 3.673393 2.282341 23 H 4.151836 2.544040 2.315359 4.134403 2.814971 21 22 23 21 H 0.000000 22 H 4.667199 0.000000 23 H 3.697105 2.719217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.135649 0.041993 0.237632 2 8 0 -1.912939 2.261747 0.019744 3 8 0 -1.948751 -2.186281 0.120116 4 6 0 -1.495212 -1.115304 -0.255401 5 6 0 -0.314149 -0.701975 -1.074691 6 6 0 -0.254919 0.704818 -1.024481 7 6 0 -1.440043 1.168545 -0.254756 8 6 0 1.390746 -1.379914 0.087718 9 6 0 0.894367 -0.929823 1.310641 10 6 0 0.783660 0.456038 1.523180 11 6 0 1.206439 1.304050 0.498537 12 6 0 2.402244 0.900572 -0.296630 13 6 0 2.389063 -0.577609 -0.677190 14 1 0 1.324609 -2.448415 -0.176940 15 1 0 0.422759 -1.636644 2.012337 16 1 0 0.218609 0.843239 2.386708 17 1 0 0.929428 2.370409 0.502142 18 1 0 2.508017 1.537526 -1.212021 19 1 0 3.408441 -1.019754 -0.497198 20 1 0 2.204232 -0.677464 -1.781077 21 1 0 3.304966 1.105668 0.347652 22 1 0 0.025217 -1.347606 -1.890080 23 1 0 0.259275 1.356963 -1.733022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504291 0.8624023 0.6542925 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6673483531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001055 0.002232 -0.001599 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493421853226E-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 8 0.002045538 0.002917302 -0.002970136 2 8 0.003309235 0.001005306 0.002287566 3 8 -0.002092360 0.002432842 -0.005315644 4 6 -0.005183731 -0.000863923 0.007947816 5 6 -0.003512597 -0.002594240 -0.007535501 6 6 0.008073108 -0.003153112 -0.001573071 7 6 -0.000510673 -0.001368453 0.001395508 8 6 -0.004047540 -0.003602006 0.003380364 9 6 -0.001058618 0.003723121 -0.003635945 10 6 0.003824940 0.003994779 -0.004575315 11 6 0.001182730 -0.002876750 0.007780862 12 6 0.002036344 -0.001844258 0.000828360 13 6 -0.001660653 0.000372699 -0.000838476 14 1 -0.000689102 -0.000214337 0.000514052 15 1 -0.001145047 0.000898471 0.000527450 16 1 0.001127814 0.001403089 -0.000243013 17 1 -0.000628864 0.000855379 0.001673070 18 1 0.000798932 -0.000232470 -0.000648962 19 1 -0.001097774 -0.001112854 0.000487553 20 1 0.000660671 -0.000957109 -0.000005314 21 1 0.000422340 0.000566790 -0.000875030 22 1 -0.002013895 0.001044306 0.001830981 23 1 0.000159202 -0.000394570 -0.000437175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008073108 RMS 0.002833096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006895293 RMS 0.001370409 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 19 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 --- -0.05261 -0.01423 0.00231 0.01336 0.01734 Eigenvalues --- 0.02007 0.02044 0.02309 0.02560 0.02786 Eigenvalues --- 0.03158 0.03200 0.03567 0.03764 0.03895 Eigenvalues --- 0.04692 0.05040 0.05388 0.05905 0.06294 Eigenvalues --- 0.06402 0.06815 0.07421 0.07576 0.07886 Eigenvalues --- 0.08574 0.08780 0.09459 0.09967 0.10212 Eigenvalues --- 0.11758 0.12720 0.14020 0.14269 0.15367 Eigenvalues --- 0.15900 0.18287 0.18586 0.21901 0.24466 Eigenvalues --- 0.24954 0.26701 0.29065 0.29726 0.30793 Eigenvalues --- 0.31253 0.31361 0.31436 0.31747 0.32345 Eigenvalues --- 0.32688 0.32697 0.33020 0.33232 0.34008 Eigenvalues --- 0.34211 0.35789 0.41902 0.43633 0.51517 Eigenvalues --- 0.58140 0.96383 1.006941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 D33 R27 1 0.44296 0.40142 0.28707 0.19178 0.18368 D36 R12 D14 D37 R6 1 0.18014 0.17599 -0.15450 0.15270 -0.13833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00443 -0.02819 0.00429 -0.05261 2 R2 0.00329 -0.02264 -0.00320 -0.01423 3 R3 0.00000 -0.02276 0.00028 0.00231 4 R4 0.00005 -0.02182 -0.00211 0.01336 5 R5 0.00289 -0.02149 -0.00013 0.01734 6 R6 0.06403 -0.13833 0.00006 0.02007 7 R7 -0.12257 0.40142 0.00032 0.02044 8 R8 0.01429 -0.00598 -0.00021 0.02309 9 R9 0.01051 -0.03763 -0.00207 0.02560 10 R10 -0.13861 0.44296 -0.00004 0.02786 11 R11 0.01095 -0.00957 -0.00109 0.03158 12 R12 0.44831 0.17599 0.00081 0.03200 13 R13 0.04170 -0.07932 -0.00116 0.03567 14 R14 0.01517 -0.01776 0.00023 0.03764 15 R15 0.00598 -0.00257 0.00004 0.03895 16 R16 -0.04019 0.06717 -0.00072 0.04692 17 R17 -0.00268 0.00554 0.00151 0.05040 18 R18 0.04049 -0.09117 -0.00014 0.05388 19 R19 -0.01117 -0.00374 -0.00151 0.05905 20 R20 0.01474 -0.00424 0.00009 0.06294 21 R21 0.00619 -0.00648 0.00063 0.06402 22 R22 0.00148 0.00154 0.00037 0.06815 23 R23 -0.00087 -0.00235 -0.00100 0.07421 24 R24 -0.00282 0.00062 -0.00009 0.07576 25 R25 -0.00194 0.00139 -0.00032 0.07886 26 R26 -0.01482 -0.00839 -0.00078 0.08574 27 R27 0.26107 0.18368 0.00123 0.08780 28 A1 0.01218 -0.02844 -0.00115 0.09459 29 A2 0.00039 -0.00725 0.00009 0.09967 30 A3 0.00375 -0.00119 -0.00011 0.10212 31 A4 -0.00273 0.01065 0.00042 0.11758 32 A5 -0.00835 0.01004 0.00325 0.12720 33 A6 0.06132 -0.05590 -0.00007 0.14020 34 A7 -0.02560 0.02592 0.00236 0.14269 35 A8 0.00379 -0.01554 -0.00043 0.15367 36 A9 -0.04441 0.03130 -0.00112 0.15900 37 A10 0.08444 -0.05836 -0.00011 0.18287 38 A11 -0.00760 0.01352 -0.00121 0.18586 39 A12 -0.01446 0.00558 0.00238 0.21901 40 A13 -0.04419 0.02474 0.00224 0.24466 41 A14 0.08818 0.00748 -0.00079 0.24954 42 A15 -0.02102 0.00048 0.00056 0.26701 43 A16 0.09287 -0.09465 0.00154 0.29065 44 A17 -0.00136 -0.01100 -0.00007 0.29726 45 A18 0.00030 0.00135 -0.00044 0.30793 46 A19 0.07969 -0.03971 -0.00076 0.31253 47 A20 0.00105 0.00904 0.00002 0.31361 48 A21 0.03989 0.12601 -0.00022 0.31436 49 A22 -0.10303 -0.00180 0.00106 0.31747 50 A23 0.07054 -0.04572 0.00089 0.32345 51 A24 0.06851 -0.02024 -0.00006 0.32688 52 A25 0.00855 -0.02913 0.00021 0.32697 53 A26 -0.04003 0.00467 0.00027 0.33020 54 A27 -0.01204 0.01303 -0.00282 0.33232 55 A28 0.00136 0.01482 -0.00144 0.34008 56 A29 -0.01673 0.02743 0.00179 0.34211 57 A30 -0.00336 0.01063 0.00235 0.35789 58 A31 0.02348 -0.03607 -0.00042 0.41902 59 A32 -0.01268 0.00825 -0.00115 0.43633 60 A33 0.02223 -0.04416 0.00012 0.51517 61 A34 -0.00726 0.04273 -0.01333 0.58140 62 A35 0.07927 -0.07303 -0.00081 0.96383 63 A36 0.05350 0.00496 -0.00748 1.00694 64 A37 0.01547 -0.04586 0.000001000.00000 65 A38 -0.04034 0.00879 0.000001000.00000 66 A39 -0.01345 0.01636 0.000001000.00000 67 A40 -0.00197 0.01836 0.000001000.00000 68 A41 -0.01679 0.01427 0.000001000.00000 69 A42 -0.00317 0.01639 0.000001000.00000 70 A43 0.01082 -0.01085 0.000001000.00000 71 A44 0.00425 -0.00116 0.000001000.00000 72 A45 0.00362 -0.01179 0.000001000.00000 73 A46 0.00270 -0.00915 0.000001000.00000 74 A47 -0.00806 0.00916 0.000001000.00000 75 A48 0.00114 -0.02812 0.000001000.00000 76 A49 -0.00573 0.03592 0.000001000.00000 77 A50 0.00295 -0.01000 0.000001000.00000 78 A51 0.00636 -0.00268 0.000001000.00000 79 A52 0.00420 -0.00594 0.000001000.00000 80 A53 -0.05633 0.01105 0.000001000.00000 81 A54 -0.03329 0.01347 0.000001000.00000 82 A55 -0.02257 0.01990 0.000001000.00000 83 D1 0.00490 0.01694 0.000001000.00000 84 D2 -0.01198 -0.01016 0.000001000.00000 85 D3 0.00705 -0.13299 0.000001000.00000 86 D4 0.00888 -0.02643 0.000001000.00000 87 D5 0.09084 -0.01042 0.000001000.00000 88 D6 0.00991 0.04568 0.000001000.00000 89 D7 0.03656 0.00888 0.000001000.00000 90 D8 0.16525 -0.08553 0.000001000.00000 91 D9 -0.01166 0.01267 0.000001000.00000 92 D10 0.01498 -0.02412 0.000001000.00000 93 D11 0.14368 -0.11853 0.000001000.00000 94 D12 -0.00381 -0.06079 0.000001000.00000 95 D13 0.08675 -0.04458 0.000001000.00000 96 D14 0.17681 -0.15450 0.000001000.00000 97 D15 -0.07061 0.00421 0.000001000.00000 98 D16 0.01996 0.02041 0.000001000.00000 99 D17 0.11001 -0.08951 0.000001000.00000 100 D18 -0.16702 0.08108 0.000001000.00000 101 D19 -0.07645 0.09729 0.000001000.00000 102 D20 0.01361 -0.01263 0.000001000.00000 103 D21 -0.04520 0.01121 0.000001000.00000 104 D22 -0.02609 0.01664 0.000001000.00000 105 D23 -0.04157 0.00990 0.000001000.00000 106 D24 -0.02904 -0.00540 0.000001000.00000 107 D25 -0.00992 0.00003 0.000001000.00000 108 D26 -0.02541 -0.00670 0.000001000.00000 109 D27 -0.04808 0.00615 0.000001000.00000 110 D28 -0.02897 0.01158 0.000001000.00000 111 D29 -0.04445 0.00485 0.000001000.00000 112 D30 -0.04088 0.11408 0.000001000.00000 113 D31 0.13691 -0.03969 0.000001000.00000 114 D32 -0.00352 0.05740 0.000001000.00000 115 D33 -0.00119 0.19178 0.000001000.00000 116 D34 0.04501 0.01464 0.000001000.00000 117 D35 -0.01888 0.04576 0.000001000.00000 118 D36 -0.01655 0.18014 0.000001000.00000 119 D37 -0.18085 0.15270 0.000001000.00000 120 D38 -0.17853 0.28707 0.000001000.00000 121 D39 -0.13232 0.10993 0.000001000.00000 122 D40 -0.00117 -0.02404 0.000001000.00000 123 D41 -0.01648 -0.02740 0.000001000.00000 124 D42 -0.00735 -0.01512 0.000001000.00000 125 D43 0.02259 -0.00524 0.000001000.00000 126 D44 0.00728 -0.00860 0.000001000.00000 127 D45 0.01641 0.00368 0.000001000.00000 128 D46 0.01141 -0.01269 0.000001000.00000 129 D47 -0.00390 -0.01605 0.000001000.00000 130 D48 0.00523 -0.00377 0.000001000.00000 131 D49 -0.06033 0.07738 0.000001000.00000 132 D50 -0.05964 0.05406 0.000001000.00000 133 D51 -0.06926 0.07342 0.000001000.00000 134 D52 0.02787 -0.03426 0.000001000.00000 135 D53 0.04957 -0.02729 0.000001000.00000 136 D54 0.14518 -0.08566 0.000001000.00000 137 D55 0.16688 -0.07869 0.000001000.00000 138 D56 -0.02271 0.02515 0.000001000.00000 139 D57 -0.00101 0.03211 0.000001000.00000 140 D58 -0.06117 0.05517 0.000001000.00000 141 D59 -0.06188 0.02836 0.000001000.00000 142 D60 -0.05931 0.02476 0.000001000.00000 143 D61 -0.17972 0.12082 0.000001000.00000 144 D62 -0.18044 0.09401 0.000001000.00000 145 D63 -0.17787 0.09041 0.000001000.00000 146 D64 -0.01628 0.01461 0.000001000.00000 147 D65 -0.01700 -0.01220 0.000001000.00000 148 D66 -0.01443 -0.01580 0.000001000.00000 149 D67 0.01931 -0.01624 0.000001000.00000 150 D68 0.03192 0.02881 0.000001000.00000 151 D69 0.00081 -0.02873 0.000001000.00000 152 D70 0.01342 0.01632 0.000001000.00000 153 D71 -0.03846 0.04524 0.000001000.00000 154 D72 -0.13561 0.07877 0.000001000.00000 155 D73 0.02665 -0.05137 0.000001000.00000 156 D74 -0.05450 0.00966 0.000001000.00000 157 D75 -0.15166 0.04320 0.000001000.00000 158 D76 0.01060 -0.08695 0.000001000.00000 159 D77 -0.03778 0.04362 0.000001000.00000 160 D78 -0.02516 0.08608 0.000001000.00000 161 D79 -0.02693 0.04177 0.000001000.00000 162 D80 -0.03640 0.06363 0.000001000.00000 163 D81 -0.02865 0.05506 0.000001000.00000 164 D82 0.08619 -0.03771 0.000001000.00000 165 D83 0.07671 -0.01585 0.000001000.00000 166 D84 0.08447 -0.02442 0.000001000.00000 167 D85 -0.07353 0.08824 0.000001000.00000 168 D86 -0.08300 0.11010 0.000001000.00000 169 D87 -0.07525 0.10153 0.000001000.00000 170 D88 0.06295 -0.05453 0.000001000.00000 171 D89 0.06479 -0.01746 0.000001000.00000 172 D90 0.05456 -0.00327 0.000001000.00000 173 D91 0.07633 -0.08580 0.000001000.00000 174 D92 0.07817 -0.04873 0.000001000.00000 175 D93 0.06794 -0.03454 0.000001000.00000 176 D94 0.06848 -0.06709 0.000001000.00000 177 D95 0.07032 -0.03002 0.000001000.00000 178 D96 0.06010 -0.01583 0.000001000.00000 179 D97 0.05104 0.00798 0.000001000.00000 180 D98 0.06080 -0.02678 0.000001000.00000 181 D99 0.05184 -0.01044 0.000001000.00000 182 D100 -0.15634 0.08121 0.000001000.00000 RFO step: Lambda0=3.475683394D-04 Lambda=-1.49666076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.05760069 RMS(Int)= 0.00320307 Iteration 2 RMS(Cart)= 0.00317839 RMS(Int)= 0.00104615 Iteration 3 RMS(Cart)= 0.00002560 RMS(Int)= 0.00104575 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66751 -0.00445 0.00000 -0.01430 -0.01380 2.65371 R2 2.66942 -0.00395 0.00000 -0.01353 -0.01410 2.65532 R3 2.30985 -0.00407 0.00000 -0.00713 -0.00713 2.30272 R4 2.30957 -0.00485 0.00000 -0.00833 -0.00833 2.30124 R5 2.82638 -0.00323 0.00000 -0.01885 -0.01798 2.80840 R6 2.66250 -0.00690 0.00000 -0.00486 -0.00450 2.65800 R7 4.10443 0.00207 0.00000 -0.10402 -0.10551 3.99892 R8 2.06739 -0.00070 0.00000 -0.00488 -0.00440 2.06299 R9 2.81058 -0.00196 0.00000 -0.00180 -0.00308 2.80750 R10 4.14632 0.00292 0.00000 -0.06137 -0.06216 4.08415 R11 2.06294 -0.00019 0.00000 0.00169 0.00169 2.06463 R12 5.92612 -0.00067 0.00000 -0.17769 -0.17696 5.74915 R13 2.63514 -0.00609 0.00000 -0.01595 -0.01541 2.61974 R14 2.81906 -0.00151 0.00000 0.00525 0.00494 2.82400 R15 2.08394 -0.00058 0.00000 -0.00134 -0.00134 2.08261 R16 2.65776 -0.00531 0.00000 -0.05956 -0.05882 2.59894 R17 2.08246 -0.00095 0.00000 -0.00819 -0.00819 2.07428 R18 2.63734 -0.00647 0.00000 -0.01687 -0.01627 2.62108 R19 2.08289 -0.00098 0.00000 -0.00949 -0.00947 2.07342 R20 2.81882 -0.00219 0.00000 -0.00937 -0.00961 2.80921 R21 2.08202 -0.00054 0.00000 -0.00157 -0.00157 2.08045 R22 2.88455 -0.00458 0.00000 -0.03048 -0.03141 2.85315 R23 2.11686 0.00016 0.00000 0.00466 0.00466 2.12153 R24 2.13135 -0.00076 0.00000 -0.00565 -0.00565 2.12569 R25 2.12711 -0.00036 0.00000 -0.00101 -0.00101 2.12611 R26 2.12348 -0.00019 0.00000 -0.00425 -0.00367 2.11981 R27 4.31300 -0.00091 0.00000 -0.10850 -0.10792 4.20508 A1 1.88460 -0.00132 0.00000 -0.00699 -0.00485 1.87974 A2 2.02946 -0.00104 0.00000 -0.00249 -0.00902 2.02044 A3 1.89972 0.00122 0.00000 0.01244 0.00992 1.90964 A4 2.35112 -0.00002 0.00000 0.00355 -0.00306 2.34807 A5 1.86461 -0.00028 0.00000 -0.00603 -0.00506 1.85955 A6 1.81360 -0.00013 0.00000 -0.06304 -0.06257 1.75103 A7 2.08304 0.00023 0.00000 0.01982 0.01937 2.10242 A8 1.83339 0.00033 0.00000 0.02352 0.02155 1.85494 A9 2.21777 0.00015 0.00000 -0.00822 -0.00841 2.20935 A10 1.54198 -0.00035 0.00000 0.02260 0.02345 1.56543 A11 1.87158 0.00012 0.00000 -0.00241 -0.00226 1.86932 A12 1.90226 -0.00110 0.00000 -0.01271 -0.01475 1.88751 A13 2.20576 0.00034 0.00000 0.00595 0.00633 2.21210 A14 1.65723 0.00048 0.00000 0.03951 0.04003 1.69726 A15 2.12348 -0.00034 0.00000 -0.01595 -0.01667 2.10680 A16 1.54446 0.00030 0.00000 0.00265 0.00381 1.54826 A17 2.03138 -0.00086 0.00000 -0.00536 -0.00651 2.02486 A18 1.90088 0.00032 0.00000 0.00212 0.00129 1.90217 A19 1.45466 0.00089 0.00000 0.02120 0.02245 1.47710 A20 2.35091 0.00054 0.00000 0.00284 0.00188 2.35279 A21 1.67925 0.00030 0.00000 0.04229 0.04232 1.72157 A22 1.55292 -0.00088 0.00000 0.00504 0.00361 1.55653 A23 1.66010 -0.00002 0.00000 0.02361 0.02327 1.68337 A24 1.65391 -0.00012 0.00000 0.01084 0.01032 1.66423 A25 1.69805 0.00026 0.00000 0.04374 0.04442 1.74247 A26 2.11098 0.00013 0.00000 -0.00453 -0.00498 2.10600 A27 2.09655 -0.00002 0.00000 -0.02595 -0.02720 2.06934 A28 2.02437 -0.00015 0.00000 0.00403 0.00258 2.02694 A29 2.06986 0.00027 0.00000 -0.00086 -0.00133 2.06853 A30 2.09871 0.00041 0.00000 0.00337 0.00344 2.10216 A31 2.09683 -0.00058 0.00000 0.00216 0.00214 2.09898 A32 2.05324 0.00090 0.00000 0.00112 0.00050 2.05373 A33 2.10007 -0.00044 0.00000 -0.00598 -0.00596 2.09411 A34 2.11418 -0.00031 0.00000 0.00862 0.00892 2.12310 A35 1.71319 -0.00032 0.00000 -0.02795 -0.02927 1.68392 A36 1.66095 0.00034 0.00000 0.04133 0.04150 1.70245 A37 1.67010 0.00019 0.00000 0.03366 0.03491 1.70502 A38 2.05994 0.00021 0.00000 0.00498 0.00543 2.06538 A39 2.10544 0.00035 0.00000 0.00175 0.00220 2.10764 A40 2.05455 -0.00064 0.00000 -0.02426 -0.02614 2.02841 A41 1.96917 -0.00031 0.00000 0.00080 0.00045 1.96962 A42 1.93639 0.00021 0.00000 -0.00211 -0.00202 1.93438 A43 1.86287 0.00036 0.00000 0.00849 0.00863 1.87149 A44 1.92593 0.00019 0.00000 -0.00084 -0.00120 1.92473 A45 1.90226 -0.00047 0.00000 -0.00484 -0.00427 1.89799 A46 1.86275 0.00003 0.00000 -0.00141 -0.00148 1.86128 A47 1.98096 -0.00064 0.00000 -0.01384 -0.01345 1.96751 A48 1.88894 0.00010 0.00000 0.00091 0.00042 1.88936 A49 1.92393 0.00019 0.00000 0.00743 0.00762 1.93155 A50 1.90996 -0.00037 0.00000 -0.00266 -0.00240 1.90756 A51 1.90963 0.00037 0.00000 -0.00317 -0.00435 1.90528 A52 1.84537 0.00041 0.00000 0.01326 0.01390 1.85927 A53 1.21075 0.00045 0.00000 0.01571 0.01496 1.22571 A54 1.80292 0.00027 0.00000 -0.00504 -0.00600 1.79692 A55 1.65819 0.00050 0.00000 0.04951 0.04837 1.70656 D1 3.09710 0.00094 0.00000 0.17543 0.17459 -3.01150 D2 0.02494 -0.00099 0.00000 0.01301 0.01328 0.03822 D3 3.07254 0.00096 0.00000 -0.08513 -0.08436 2.98817 D4 -0.06427 0.00114 0.00000 -0.01444 -0.01433 -0.07860 D5 -1.57604 0.00181 0.00000 -0.02695 -0.02586 -1.60190 D6 0.02565 0.00052 0.00000 -0.00645 -0.00695 0.01871 D7 1.95867 0.00074 0.00000 -0.00891 -0.01012 1.94855 D8 -2.64830 0.00031 0.00000 -0.01324 -0.01454 -2.66284 D9 -3.02829 -0.00188 0.00000 -0.21125 -0.21077 3.04412 D10 -1.09528 -0.00167 0.00000 -0.21370 -0.21394 -1.30922 D11 0.58094 -0.00209 0.00000 -0.21804 -0.21837 0.36257 D12 -0.06303 0.00019 0.00000 -0.00212 -0.00164 -0.06467 D13 1.71151 0.00035 0.00000 0.03645 0.03669 1.74821 D14 -2.78013 0.00001 0.00000 0.03252 0.03273 -2.74739 D15 -1.98227 0.00030 0.00000 0.06082 0.06139 -1.92089 D16 -0.20773 0.00046 0.00000 0.09940 0.09972 -0.10801 D17 1.58382 0.00012 0.00000 0.09547 0.09576 1.67957 D18 2.56368 0.00043 0.00000 0.01530 0.01643 2.58011 D19 -1.94496 0.00059 0.00000 0.05387 0.05476 -1.89020 D20 -0.15342 0.00025 0.00000 0.04994 0.05080 -0.10262 D21 -0.77051 -0.00014 0.00000 -0.06329 -0.06377 -0.83428 D22 -2.89473 -0.00025 0.00000 -0.06401 -0.06437 -2.95910 D23 1.34648 -0.00012 0.00000 -0.07707 -0.07713 1.26935 D24 1.18526 -0.00037 0.00000 -0.08570 -0.08609 1.09916 D25 -0.93896 -0.00049 0.00000 -0.08641 -0.08669 -1.02565 D26 -2.98094 -0.00035 0.00000 -0.09948 -0.09945 -3.08039 D27 -2.86262 -0.00027 0.00000 -0.08303 -0.08266 -2.94527 D28 1.29635 -0.00038 0.00000 -0.08375 -0.08325 1.21309 D29 -0.74563 -0.00024 0.00000 -0.09682 -0.09601 -0.84164 D30 -2.65151 0.00074 0.00000 0.08296 0.08518 -2.56633 D31 1.06139 0.00059 0.00000 0.07150 0.07253 1.13392 D32 0.08077 -0.00074 0.00000 0.01058 0.01014 0.09091 D33 -3.05479 -0.00051 0.00000 0.09970 0.09893 -2.95586 D34 1.52258 -0.00012 0.00000 0.03465 0.03508 1.55766 D35 -1.86782 0.00023 0.00000 0.01014 0.01150 -1.85632 D36 1.27980 0.00047 0.00000 0.09926 0.10029 1.38009 D37 2.82218 -0.00038 0.00000 -0.01583 -0.01524 2.80695 D38 -0.31338 -0.00015 0.00000 0.07329 0.07355 -0.23983 D39 -2.01920 0.00024 0.00000 0.00824 0.00971 -2.00949 D40 -0.81869 0.00030 0.00000 -0.10061 -0.09942 -0.91811 D41 1.26370 0.00053 0.00000 -0.09175 -0.09096 1.17274 D42 -2.94995 -0.00004 0.00000 -0.10441 -0.10314 -3.05309 D43 1.10361 0.00038 0.00000 -0.09026 -0.08945 1.01417 D44 -3.09718 0.00061 0.00000 -0.08140 -0.08099 3.10502 D45 -1.02764 0.00004 0.00000 -0.09406 -0.09317 -1.12081 D46 -3.05625 0.00007 0.00000 -0.10515 -0.10436 3.12257 D47 -0.97386 0.00030 0.00000 -0.09630 -0.09590 -1.06976 D48 1.09568 -0.00027 0.00000 -0.10895 -0.10808 0.98759 D49 1.79265 0.00076 0.00000 -0.05686 -0.05714 1.73552 D50 -2.46701 -0.00007 0.00000 -0.06416 -0.06389 -2.53090 D51 -0.11282 0.00038 0.00000 -0.05709 -0.05681 -0.16963 D52 -1.18243 0.00008 0.00000 0.02375 0.02468 -1.15776 D53 1.75799 0.00050 0.00000 0.05013 0.05033 1.80833 D54 0.53982 -0.00005 0.00000 0.05036 0.05033 0.59015 D55 -2.80293 0.00037 0.00000 0.07674 0.07599 -2.72695 D56 -2.95385 -0.00021 0.00000 -0.03662 -0.03493 -2.98878 D57 -0.01342 0.00021 0.00000 -0.01024 -0.00927 -0.02269 D58 1.35559 0.00040 0.00000 -0.01021 -0.01075 1.34484 D59 -2.80390 -0.00042 0.00000 -0.02202 -0.02217 -2.82608 D60 -0.79345 0.00023 0.00000 -0.00169 -0.00111 -0.79456 D61 -0.37014 0.00048 0.00000 -0.04397 -0.04365 -0.41379 D62 1.75356 -0.00034 0.00000 -0.05577 -0.05508 1.69848 D63 -2.51918 0.00031 0.00000 -0.03544 -0.03401 -2.55319 D64 3.10970 0.00061 0.00000 0.04530 0.04532 -3.12816 D65 -1.04979 -0.00021 0.00000 0.03349 0.03390 -1.01590 D66 0.96065 0.00044 0.00000 0.05382 0.05496 1.01562 D67 -0.02237 -0.00037 0.00000 -0.03027 -0.03053 -0.05290 D68 2.93191 0.00047 0.00000 -0.00714 -0.00794 2.92397 D69 -2.96302 -0.00091 0.00000 -0.05677 -0.05629 -3.01931 D70 -0.00874 -0.00006 0.00000 -0.03363 -0.03370 -0.04244 D71 1.11318 0.00087 0.00000 0.04344 0.04300 1.15618 D72 -0.63794 0.00061 0.00000 0.01021 0.01035 -0.62759 D73 2.88666 0.00099 0.00000 0.06634 0.06658 2.95325 D74 -1.83950 0.00003 0.00000 0.02177 0.02171 -1.81779 D75 2.69257 -0.00022 0.00000 -0.01147 -0.01095 2.68162 D76 -0.06602 0.00015 0.00000 0.04466 0.04529 -0.02073 D77 -1.81389 0.00017 0.00000 0.02885 0.03004 -1.78385 D78 1.13377 0.00118 0.00000 0.05192 0.05255 1.18632 D79 -1.02284 -0.00063 0.00000 -0.00140 -0.00025 -1.02308 D80 1.14848 -0.00044 0.00000 -0.00354 -0.00305 1.14543 D81 -3.11173 -0.00010 0.00000 -0.00147 -0.00092 -3.11265 D82 0.75906 -0.00077 0.00000 -0.00926 -0.00919 0.74987 D83 2.93038 -0.00058 0.00000 -0.01140 -0.01199 2.91839 D84 -1.32983 -0.00024 0.00000 -0.00932 -0.00987 -1.33970 D85 -2.75427 -0.00092 0.00000 -0.05820 -0.05700 -2.81127 D86 -0.58295 -0.00074 0.00000 -0.06034 -0.05980 -0.64275 D87 1.44002 -0.00039 0.00000 -0.05827 -0.05767 1.38235 D88 -0.24972 0.00019 0.00000 0.02657 0.02637 -0.22334 D89 -2.36164 0.00076 0.00000 0.03664 0.03644 -2.32520 D90 1.90716 0.00026 0.00000 0.02400 0.02356 1.93072 D91 -2.42675 0.00000 0.00000 0.02940 0.02961 -2.39714 D92 1.74451 0.00057 0.00000 0.03947 0.03967 1.78418 D93 -0.26988 0.00007 0.00000 0.02683 0.02680 -0.24308 D94 1.81630 0.00013 0.00000 0.03445 0.03459 1.85089 D95 -0.29562 0.00070 0.00000 0.04452 0.04465 -0.25097 D96 -2.31001 0.00020 0.00000 0.03188 0.03177 -2.27824 D97 0.36828 0.00027 0.00000 0.01267 0.01365 0.38193 D98 -1.82186 0.00068 0.00000 0.02735 0.02854 -1.79332 D99 2.40604 0.00071 0.00000 0.02482 0.02596 2.43200 D100 0.68025 0.00016 0.00000 -0.07893 -0.08008 0.60017 Item Value Threshold Converged? Maximum Force 0.006895 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.231335 0.001800 NO RMS Displacement 0.057674 0.001200 NO Predicted change in Energy=-6.705486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.155360 -7.143197 0.610245 2 8 0 -3.095175 -6.835667 -0.440402 3 8 0 0.916875 -6.917185 1.382433 4 6 0 -0.108710 -6.333890 1.080943 5 6 0 -0.500367 -4.904714 0.968334 6 6 0 -1.806263 -4.887240 0.446108 7 6 0 -2.179092 -6.295478 0.154450 8 6 0 -0.673154 -4.396335 3.015219 9 6 0 -1.435538 -5.493741 3.384425 10 6 0 -2.711081 -5.605913 2.882572 11 6 0 -3.181855 -4.574595 2.083472 12 6 0 -2.776861 -3.183363 2.415649 13 6 0 -1.315032 -3.068300 2.775336 14 1 0 0.392629 -4.376939 3.295011 15 1 0 -0.977909 -6.332499 3.924718 16 1 0 -3.260256 -6.550062 2.986760 17 1 0 -4.117119 -4.685962 1.513459 18 1 0 -3.026890 -2.483135 1.574494 19 1 0 -1.209711 -2.451923 3.710649 20 1 0 -0.778812 -2.510243 1.963316 21 1 0 -3.393130 -2.858866 3.298963 22 1 0 0.259641 -4.130588 0.846283 23 1 0 -2.287474 -4.061532 -0.083341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.227401 0.000000 3 O 2.222951 4.407484 0.000000 4 C 1.404283 3.388989 1.217765 0.000000 5 C 2.359671 3.527910 2.496015 1.486143 0.000000 6 C 2.353711 2.498712 3.523188 2.318943 1.406552 7 C 1.405135 1.218549 3.388137 2.268557 2.326961 8 C 3.682618 4.874202 3.398362 2.795379 2.116139 9 C 3.239642 4.380007 3.401177 2.787894 2.656876 10 C 3.153883 3.563984 4.139071 3.247792 3.007199 11 C 3.588146 3.389675 4.772710 3.680272 2.922822 12 C 4.644248 4.647330 5.352816 4.338927 3.200030 13 C 4.617131 5.263358 4.662135 3.871725 2.702101 14 H 4.154085 5.671281 3.222675 2.997181 2.547433 15 H 3.416789 4.877527 3.224170 2.973645 3.317653 16 H 3.229585 3.443001 4.489662 3.689324 3.794496 17 H 3.952950 3.079476 5.507868 4.355466 3.664138 18 H 5.113568 4.796770 5.937252 4.856715 3.551731 19 H 5.623478 6.324825 5.466399 4.816349 3.746951 20 H 4.841162 5.463762 4.757511 3.980941 2.607875 21 H 5.531031 5.466861 6.222474 5.270941 4.240920 22 H 3.336728 4.497533 2.912822 2.246172 1.091687 23 H 3.355503 2.911306 4.535537 3.356514 2.238466 6 7 8 9 10 6 C 0.000000 7 C 1.485664 0.000000 8 C 2.850484 3.749480 0.000000 9 C 3.023076 3.410044 1.386305 0.000000 10 C 2.696580 2.863768 2.373567 1.375300 0.000000 11 C 2.161241 2.772742 2.682072 2.363669 1.387014 12 C 2.779272 3.893021 2.501273 2.841746 2.468015 13 C 2.995857 4.246213 1.494399 2.503652 2.898264 14 H 3.634802 4.489729 1.102067 2.144163 3.363554 15 H 3.856899 3.957162 2.160739 1.097659 2.148925 16 H 3.366598 3.042320 3.366370 2.145588 1.097208 17 H 2.553391 2.862411 3.768297 3.368071 2.167424 18 H 2.922825 4.155628 3.357989 3.856423 3.400374 19 H 4.116294 5.325332 2.133601 3.067585 3.589913 20 H 3.001282 4.422757 2.162176 3.369288 3.763226 21 H 3.843336 4.813746 3.137290 3.283601 2.860916 22 H 2.236207 3.333587 2.375923 3.342750 3.892075 23 H 1.092554 2.249179 3.509872 3.847392 3.370638 11 12 13 14 15 11 C 0.000000 12 C 1.486570 0.000000 13 C 2.496523 1.509821 0.000000 14 H 3.779395 3.499081 2.213302 0.000000 15 H 3.367164 3.928177 3.477028 2.469639 0.000000 16 H 2.173602 3.448841 3.993904 4.261578 2.477137 17 H 1.100925 2.206364 3.472874 4.858729 4.287178 18 H 2.158072 1.122664 2.171381 4.270805 4.953733 19 H 3.323070 2.160553 1.125088 2.538884 3.893382 20 H 3.170268 2.156362 1.121756 2.574925 4.300741 21 H 2.113239 1.124869 2.153263 4.078791 4.276796 22 H 3.683974 3.546898 2.707267 2.464679 3.982047 23 H 2.399631 2.693628 3.178709 4.323852 4.789237 16 17 18 19 20 16 H 0.000000 17 H 2.525807 0.000000 18 H 4.311479 2.458611 0.000000 19 H 4.639342 4.274528 2.804687 0.000000 20 H 4.850272 4.010039 2.281616 1.800624 0.000000 21 H 3.706758 2.655271 1.802526 2.258851 2.956375 22 H 4.777569 4.462016 3.747756 3.630633 2.225233 23 H 4.069964 2.507445 2.405513 4.259903 2.978484 21 22 23 21 H 0.000000 22 H 4.579918 0.000000 23 H 3.756177 2.712335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.091797 0.017059 0.292723 2 8 0 -1.988797 2.218361 -0.031285 3 8 0 -1.966689 -2.188420 0.044287 4 6 0 -1.436737 -1.120825 -0.205400 5 6 0 -0.285785 -0.699875 -1.046073 6 6 0 -0.259446 0.706066 -1.014073 7 6 0 -1.442917 1.147567 -0.231978 8 6 0 1.324775 -1.351039 0.162284 9 6 0 0.855998 -0.811942 1.350334 10 6 0 0.784970 0.556513 1.467534 11 6 0 1.249940 1.318869 0.406203 12 6 0 2.435561 0.831523 -0.346582 13 6 0 2.383185 -0.651091 -0.627063 14 1 0 1.245993 -2.439733 0.010321 15 1 0 0.397364 -1.456840 2.111004 16 1 0 0.234183 1.007490 2.302470 17 1 0 1.059487 2.402423 0.365272 18 1 0 2.563955 1.404279 -1.303576 19 1 0 3.376735 -1.113098 -0.371659 20 1 0 2.229259 -0.812695 -1.726393 21 1 0 3.342190 1.048560 0.282902 22 1 0 0.071069 -1.339099 -1.855905 23 1 0 0.200761 1.368116 -1.751348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2791657 0.8656530 0.6582366 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5058738143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.015545 0.001360 0.000599 Ang= 1.79 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) = -0.481101684719E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 8 -0.000923160 -0.004376886 0.001180122 2 8 -0.006913587 -0.002237805 0.000293731 3 8 0.006220006 -0.003460648 0.006450297 4 6 0.005830519 -0.000396831 -0.009624286 5 6 0.001431657 0.003852324 0.010417097 6 6 -0.011516251 0.004349030 0.000380442 7 6 0.001678669 0.002439572 -0.004804050 8 6 0.012346593 0.013235663 -0.003025941 9 6 0.011517491 -0.009527665 0.012898869 10 6 -0.015751474 -0.011068529 -0.000228330 11 6 -0.008438517 0.005885529 -0.011078556 12 6 -0.006089607 0.003938997 -0.003148662 13 6 0.007196581 0.000659549 0.002197156 14 1 0.001775220 0.001435095 -0.001390743 15 1 0.001994617 -0.002367109 0.001985814 16 1 -0.003177183 -0.002114276 -0.000305543 17 1 -0.001134982 -0.000863758 -0.000423831 18 1 0.000197173 -0.000888529 -0.000329256 19 1 0.000569016 -0.000284962 0.000443895 20 1 0.002707610 -0.000050807 0.000317938 21 1 -0.002178970 0.000737830 0.000491482 22 1 0.001074286 0.000895325 -0.001294267 23 1 0.001584294 0.000208893 -0.001403376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015751474 RMS 0.005527132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022261811 RMS 0.003150910 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 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 --- -0.05535 0.00205 0.00428 0.01490 0.01738 Eigenvalues --- 0.02021 0.02067 0.02327 0.02806 0.02840 Eigenvalues --- 0.03253 0.03278 0.03599 0.03828 0.03933 Eigenvalues --- 0.04639 0.04984 0.05372 0.05891 0.06261 Eigenvalues --- 0.06320 0.06771 0.07359 0.07533 0.07693 Eigenvalues --- 0.08569 0.08699 0.09501 0.10048 0.10276 Eigenvalues --- 0.11617 0.12656 0.13878 0.14423 0.15426 Eigenvalues --- 0.15965 0.18176 0.18629 0.21896 0.24386 Eigenvalues --- 0.24895 0.26619 0.28959 0.29760 0.30757 Eigenvalues --- 0.31256 0.31351 0.31436 0.31759 0.32454 Eigenvalues --- 0.32687 0.32700 0.33014 0.33163 0.34045 Eigenvalues --- 0.34296 0.35760 0.41901 0.43692 0.51504 Eigenvalues --- 0.59990 0.96388 1.009141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 R12 R27 1 0.44462 0.41514 0.25934 0.20888 0.20625 D33 D14 D36 D37 R6 1 0.16242 -0.15798 0.15251 0.14822 -0.14041 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00506 -0.02820 -0.00689 -0.05535 2 R2 0.00500 -0.02278 0.00022 0.00205 3 R3 0.00076 -0.02239 0.00165 0.00428 4 R4 0.00093 -0.02204 0.00173 0.01490 5 R5 0.00411 -0.02053 -0.00022 0.01738 6 R6 0.06387 -0.14041 0.00090 0.02021 7 R7 -0.11229 0.41514 -0.00056 0.02067 8 R8 0.01446 -0.00528 0.00026 0.02327 9 R9 0.01092 -0.03695 0.00347 0.02806 10 R10 -0.13062 0.44462 0.00151 0.02840 11 R11 0.01069 -0.00953 -0.00167 0.03253 12 R12 0.46976 0.20888 -0.00034 0.03278 13 R13 0.04401 -0.08344 -0.00177 0.03599 14 R14 0.01370 -0.01576 0.00026 0.03828 15 R15 0.00608 -0.00277 -0.00021 0.03933 16 R16 -0.03273 0.06605 0.00044 0.04639 17 R17 -0.00180 0.00498 0.00179 0.04984 18 R18 0.04074 -0.09167 -0.00078 0.05372 19 R19 -0.01040 -0.00289 0.00057 0.05891 20 R20 0.01666 -0.00532 -0.00057 0.06261 21 R21 0.00631 -0.00636 0.00124 0.06320 22 R22 0.00519 0.00001 -0.00079 0.06771 23 R23 -0.00136 -0.00260 -0.00011 0.07359 24 R24 -0.00221 0.00057 -0.00096 0.07533 25 R25 -0.00181 0.00166 0.00076 0.07693 26 R26 -0.01257 -0.00768 0.00066 0.08569 27 R27 0.27423 0.20625 0.00040 0.08699 28 A1 0.01312 -0.02789 -0.00001 0.09501 29 A2 0.00070 -0.00831 -0.00227 0.10048 30 A3 0.00175 -0.00080 -0.00143 0.10276 31 A4 -0.00245 0.00956 0.00087 0.11617 32 A5 -0.00604 0.00894 0.00010 0.12656 33 A6 0.06752 -0.03873 -0.00053 0.13878 34 A7 -0.02455 0.02086 -0.00095 0.14423 35 A8 0.00055 -0.02077 -0.00060 0.15426 36 A9 -0.04567 0.03239 0.00024 0.15965 37 A10 0.08197 -0.06199 -0.00070 0.18176 38 A11 -0.00882 0.01555 -0.00066 0.18629 39 A12 -0.01321 0.00682 -0.00096 0.21896 40 A13 -0.04520 0.02288 -0.00519 0.24386 41 A14 0.08480 -0.00380 0.00174 0.24895 42 A15 -0.02225 0.00484 0.00205 0.26619 43 A16 0.09193 -0.08973 -0.00195 0.28959 44 A17 -0.00275 -0.01339 0.00169 0.29760 45 A18 0.00055 -0.00012 0.00046 0.30757 46 A19 0.07582 -0.04314 0.00307 0.31256 47 A20 0.00274 0.00569 -0.00087 0.31351 48 A21 0.03823 0.11293 -0.00009 0.31436 49 A22 -0.10496 -0.00353 -0.00538 0.31759 50 A23 0.06920 -0.04968 -0.00313 0.32454 51 A24 0.06690 -0.01965 -0.00004 0.32687 52 A25 0.00410 -0.03827 -0.00114 0.32700 53 A26 -0.04362 0.00841 -0.00138 0.33014 54 A27 -0.01316 0.02124 0.00007 0.33163 55 A28 -0.00352 0.01603 0.00371 0.34045 56 A29 -0.01757 0.02699 0.00652 0.34296 57 A30 -0.00344 0.01030 -0.00142 0.35760 58 A31 0.02342 -0.03664 -0.00239 0.41901 59 A32 -0.01160 0.00876 0.00720 0.43692 60 A33 0.02594 -0.04465 -0.00640 0.51504 61 A34 -0.01280 0.04142 0.03585 0.59990 62 A35 0.08173 -0.06305 0.00207 0.96388 63 A36 0.04974 -0.00528 0.01314 1.00914 64 A37 0.01160 -0.05102 0.000001000.00000 65 A38 -0.04236 0.00980 0.000001000.00000 66 A39 -0.01641 0.01733 0.000001000.00000 67 A40 -0.00256 0.02431 0.000001000.00000 68 A41 -0.01659 0.01092 0.000001000.00000 69 A42 -0.00299 0.01764 0.000001000.00000 70 A43 0.00978 -0.01036 0.000001000.00000 71 A44 0.00428 -0.00039 0.000001000.00000 72 A45 0.00404 -0.01131 0.000001000.00000 73 A46 0.00289 -0.00860 0.000001000.00000 74 A47 -0.00717 0.01154 0.000001000.00000 75 A48 0.00101 -0.02654 0.000001000.00000 76 A49 -0.00665 0.03392 0.000001000.00000 77 A50 0.00328 -0.01123 0.000001000.00000 78 A51 0.00698 -0.00199 0.000001000.00000 79 A52 0.00317 -0.00749 0.000001000.00000 80 A53 -0.05893 0.01074 0.000001000.00000 81 A54 -0.03394 0.01599 0.000001000.00000 82 A55 -0.03415 0.01074 0.000001000.00000 83 D1 -0.01305 -0.02315 0.000001000.00000 84 D2 -0.01315 -0.01847 0.000001000.00000 85 D3 0.01638 -0.10407 0.000001000.00000 86 D4 0.01024 -0.01740 0.000001000.00000 87 D5 0.09544 0.00140 0.000001000.00000 88 D6 0.01044 0.04982 0.000001000.00000 89 D7 0.03523 0.01503 0.000001000.00000 90 D8 0.16758 -0.07699 0.000001000.00000 91 D9 0.01063 0.05419 0.000001000.00000 92 D10 0.03542 0.01940 0.000001000.00000 93 D11 0.16777 -0.07262 0.000001000.00000 94 D12 -0.00333 -0.05936 0.000001000.00000 95 D13 0.08316 -0.05450 0.000001000.00000 96 D14 0.17311 -0.15798 0.000001000.00000 97 D15 -0.07642 -0.01150 0.000001000.00000 98 D16 0.01007 -0.00663 0.000001000.00000 99 D17 0.10002 -0.11012 0.000001000.00000 100 D18 -0.16472 0.07300 0.000001000.00000 101 D19 -0.07823 0.07787 0.000001000.00000 102 D20 0.01172 -0.02562 0.000001000.00000 103 D21 -0.03952 0.02399 0.000001000.00000 104 D22 -0.02016 0.02809 0.000001000.00000 105 D23 -0.03372 0.02386 0.000001000.00000 106 D24 -0.02015 0.01257 0.000001000.00000 107 D25 -0.00079 0.01667 0.000001000.00000 108 D26 -0.01436 0.01244 0.000001000.00000 109 D27 -0.03854 0.01964 0.000001000.00000 110 D28 -0.01919 0.02374 0.000001000.00000 111 D29 -0.03275 0.01952 0.000001000.00000 112 D30 -0.04694 0.09012 0.000001000.00000 113 D31 0.13122 -0.05648 0.000001000.00000 114 D32 -0.00488 0.05130 0.000001000.00000 115 D33 -0.01228 0.16242 0.000001000.00000 116 D34 0.03890 0.00440 0.000001000.00000 117 D35 -0.02069 0.04138 0.000001000.00000 118 D36 -0.02809 0.15251 0.000001000.00000 119 D37 -0.17606 0.14822 0.000001000.00000 120 D38 -0.18346 0.25934 0.000001000.00000 121 D39 -0.13228 0.10132 0.000001000.00000 122 D40 0.00873 -0.00089 0.000001000.00000 123 D41 -0.00682 -0.00561 0.000001000.00000 124 D42 0.00419 0.00704 0.000001000.00000 125 D43 0.02952 0.01622 0.000001000.00000 126 D44 0.01398 0.01150 0.000001000.00000 127 D45 0.02498 0.02415 0.000001000.00000 128 D46 0.02364 0.00884 0.000001000.00000 129 D47 0.00810 0.00412 0.000001000.00000 130 D48 0.01910 0.01677 0.000001000.00000 131 D49 -0.05387 0.08644 0.000001000.00000 132 D50 -0.04850 0.06400 0.000001000.00000 133 D51 -0.06176 0.08413 0.000001000.00000 134 D52 0.02618 -0.03923 0.000001000.00000 135 D53 0.04404 -0.03875 0.000001000.00000 136 D54 0.13879 -0.09156 0.000001000.00000 137 D55 0.15665 -0.09107 0.000001000.00000 138 D56 -0.01623 0.02940 0.000001000.00000 139 D57 0.00163 0.02988 0.000001000.00000 140 D58 -0.05940 0.05734 0.000001000.00000 141 D59 -0.05915 0.03233 0.000001000.00000 142 D60 -0.05842 0.02663 0.000001000.00000 143 D61 -0.17361 0.12648 0.000001000.00000 144 D62 -0.17336 0.10146 0.000001000.00000 145 D63 -0.17264 0.09576 0.000001000.00000 146 D64 -0.02019 0.00701 0.000001000.00000 147 D65 -0.01994 -0.01800 0.000001000.00000 148 D66 -0.01921 -0.02370 0.000001000.00000 149 D67 0.02302 -0.01262 0.000001000.00000 150 D68 0.03197 0.02838 0.000001000.00000 151 D69 0.00797 -0.01796 0.000001000.00000 152 D70 0.01692 0.02304 0.000001000.00000 153 D71 -0.04191 0.03404 0.000001000.00000 154 D72 -0.13683 0.07421 0.000001000.00000 155 D73 0.01980 -0.06248 0.000001000.00000 156 D74 -0.05488 0.00099 0.000001000.00000 157 D75 -0.14981 0.04116 0.000001000.00000 158 D76 0.00682 -0.09553 0.000001000.00000 159 D77 -0.04022 0.03211 0.000001000.00000 160 D78 -0.03058 0.07119 0.000001000.00000 161 D79 -0.02697 0.04044 0.000001000.00000 162 D80 -0.03602 0.06165 0.000001000.00000 163 D81 -0.02854 0.05478 0.000001000.00000 164 D82 0.08636 -0.03349 0.000001000.00000 165 D83 0.07731 -0.01228 0.000001000.00000 166 D84 0.08479 -0.01915 0.000001000.00000 167 D85 -0.06612 0.09553 0.000001000.00000 168 D86 -0.07517 0.11674 0.000001000.00000 169 D87 -0.06769 0.10988 0.000001000.00000 170 D88 0.05997 -0.05924 0.000001000.00000 171 D89 0.06110 -0.02541 0.000001000.00000 172 D90 0.05156 -0.00905 0.000001000.00000 173 D91 0.07287 -0.09016 0.000001000.00000 174 D92 0.07400 -0.05634 0.000001000.00000 175 D93 0.06445 -0.03997 0.000001000.00000 176 D94 0.06461 -0.07297 0.000001000.00000 177 D95 0.06574 -0.03915 0.000001000.00000 178 D96 0.05620 -0.02279 0.000001000.00000 179 D97 0.05092 0.00174 0.000001000.00000 180 D98 0.05967 -0.03468 0.000001000.00000 181 D99 0.05044 -0.01627 0.000001000.00000 182 D100 -0.14848 0.09357 0.000001000.00000 RFO step: Lambda0=8.459054445D-04 Lambda=-4.36002729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02008122 RMS(Int)= 0.00035601 Iteration 2 RMS(Cart)= 0.00034155 RMS(Int)= 0.00016558 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65371 0.00780 0.00000 0.00690 0.00701 2.66072 R2 2.65532 0.00732 0.00000 0.00829 0.00815 2.66347 R3 2.30272 0.00605 0.00000 0.00293 0.00293 2.30565 R4 2.30124 0.00849 0.00000 0.00484 0.00484 2.30608 R5 2.80840 0.00657 0.00000 0.00914 0.00934 2.81774 R6 2.65800 0.01170 0.00000 0.00134 0.00138 2.65938 R7 3.99892 0.00052 0.00000 0.06404 0.06392 4.06284 R8 2.06299 0.00157 0.00000 0.00215 0.00222 2.06521 R9 2.80750 0.00321 0.00000 -0.00133 -0.00153 2.80597 R10 4.08415 -0.00125 0.00000 0.05561 0.05559 4.13975 R11 2.06463 0.00014 0.00000 -0.00198 -0.00198 2.06265 R12 5.74915 0.00213 0.00000 0.11745 0.11746 5.86661 R13 2.61974 0.01593 0.00000 0.01726 0.01729 2.63702 R14 2.82400 0.00222 0.00000 -0.01060 -0.01062 2.81339 R15 2.08261 0.00139 0.00000 0.00084 0.00084 2.08345 R16 2.59894 0.02226 0.00000 0.04931 0.04938 2.64832 R17 2.07428 0.00362 0.00000 0.00759 0.00759 2.08186 R18 2.62108 0.01245 0.00000 0.00867 0.00876 2.62983 R19 2.07342 0.00123 0.00000 0.00651 0.00650 2.07993 R20 2.80921 0.00624 0.00000 0.00621 0.00616 2.81537 R21 2.08045 0.00127 0.00000 0.00043 0.00043 2.08088 R22 2.85315 0.01411 0.00000 0.02637 0.02631 2.87946 R23 2.12153 -0.00035 0.00000 -0.00297 -0.00297 2.11856 R24 2.12569 0.00179 0.00000 0.00393 0.00393 2.12962 R25 2.12611 0.00027 0.00000 -0.00017 -0.00017 2.12594 R26 2.11981 0.00052 0.00000 0.00043 0.00045 2.12026 R27 4.20508 -0.00161 0.00000 0.04772 0.04776 4.25284 A1 1.87974 0.00262 0.00000 0.00196 0.00227 1.88201 A2 2.02044 0.00222 0.00000 0.00888 0.00768 2.02812 A3 1.90964 -0.00251 0.00000 -0.00659 -0.00702 1.90262 A4 2.34807 0.00049 0.00000 0.00527 0.00407 2.35214 A5 1.85955 0.00041 0.00000 0.00365 0.00379 1.86334 A6 1.75103 0.00088 0.00000 0.01895 0.01893 1.76996 A7 2.10242 -0.00039 0.00000 -0.00999 -0.01003 2.09239 A8 1.85494 0.00133 0.00000 0.00015 -0.00009 1.85485 A9 2.20935 -0.00065 0.00000 0.00561 0.00554 2.21490 A10 1.56543 -0.00084 0.00000 -0.01558 -0.01543 1.54999 A11 1.86932 0.00029 0.00000 0.00065 0.00066 1.86997 A12 1.88751 0.00243 0.00000 0.00477 0.00456 1.89208 A13 2.21210 -0.00129 0.00000 -0.00164 -0.00159 2.21050 A14 1.69726 -0.00116 0.00000 -0.00767 -0.00758 1.68968 A15 2.10680 0.00069 0.00000 0.00556 0.00547 2.11227 A16 1.54826 -0.00056 0.00000 -0.00646 -0.00635 1.54191 A17 2.02486 0.00150 0.00000 0.00352 0.00348 2.02835 A18 1.90217 -0.00081 0.00000 -0.00079 -0.00094 1.90124 A19 1.47710 0.00055 0.00000 -0.01353 -0.01342 1.46368 A20 2.35279 -0.00068 0.00000 -0.00101 -0.00104 2.35175 A21 1.72157 -0.00262 0.00000 -0.00121 -0.00125 1.72032 A22 1.55653 0.00219 0.00000 -0.00610 -0.00618 1.55035 A23 1.68337 -0.00066 0.00000 -0.01267 -0.01264 1.67073 A24 1.66423 -0.00106 0.00000 -0.00562 -0.00573 1.65850 A25 1.74247 0.00114 0.00000 -0.02083 -0.02071 1.72177 A26 2.10600 0.00039 0.00000 -0.00094 -0.00112 2.10488 A27 2.06934 -0.00014 0.00000 0.01882 0.01855 2.08789 A28 2.02694 0.00002 0.00000 -0.00150 -0.00183 2.02511 A29 2.06853 -0.00264 0.00000 0.00095 0.00090 2.06942 A30 2.10216 0.00063 0.00000 -0.00050 -0.00046 2.10169 A31 2.09898 0.00189 0.00000 -0.00033 -0.00033 2.09864 A32 2.05373 -0.00145 0.00000 0.00128 0.00122 2.05496 A33 2.09411 0.00105 0.00000 0.00313 0.00311 2.09722 A34 2.12310 0.00026 0.00000 -0.00487 -0.00481 2.11830 A35 1.68392 0.00009 0.00000 0.00906 0.00889 1.69281 A36 1.70245 -0.00191 0.00000 -0.02316 -0.02306 1.67939 A37 1.70502 0.00087 0.00000 -0.01474 -0.01454 1.69047 A38 2.06538 0.00025 0.00000 -0.00310 -0.00317 2.06221 A39 2.10764 -0.00108 0.00000 0.00033 0.00033 2.10796 A40 2.02841 0.00121 0.00000 0.01474 0.01439 2.04280 A41 1.96962 0.00121 0.00000 0.00609 0.00609 1.97571 A42 1.93438 -0.00082 0.00000 0.00003 0.00007 1.93445 A43 1.87149 -0.00075 0.00000 -0.00821 -0.00829 1.86321 A44 1.92473 -0.00066 0.00000 0.00071 0.00062 1.92535 A45 1.89799 0.00094 0.00000 0.00256 0.00265 1.90064 A46 1.86128 0.00006 0.00000 -0.00181 -0.00182 1.85946 A47 1.96751 0.00224 0.00000 0.01067 0.01075 1.97826 A48 1.88936 -0.00115 0.00000 -0.00720 -0.00723 1.88213 A49 1.93155 -0.00080 0.00000 -0.00302 -0.00317 1.92838 A50 1.90756 0.00082 0.00000 0.00191 0.00189 1.90945 A51 1.90528 -0.00121 0.00000 0.00405 0.00400 1.90928 A52 1.85927 0.00001 0.00000 -0.00749 -0.00745 1.85181 A53 1.22571 -0.00090 0.00000 -0.01155 -0.01161 1.21410 A54 1.79692 0.00017 0.00000 -0.00137 -0.00148 1.79545 A55 1.70656 0.00027 0.00000 -0.00810 -0.00814 1.69842 D1 -3.01150 -0.00072 0.00000 -0.05504 -0.05510 -3.06660 D2 0.03822 0.00114 0.00000 0.01394 0.01392 0.05214 D3 2.98817 -0.00056 0.00000 0.00397 0.00403 2.99220 D4 -0.07860 -0.00065 0.00000 -0.01511 -0.01513 -0.09373 D5 -1.60190 -0.00326 0.00000 -0.00399 -0.00398 -1.60588 D6 0.01871 -0.00134 0.00000 -0.00746 -0.00747 0.01124 D7 1.94855 0.00057 0.00000 0.00112 0.00108 1.94963 D8 -2.66284 0.00001 0.00000 -0.00822 -0.00827 -2.67111 D9 3.04412 0.00108 0.00000 0.07980 0.07982 3.12394 D10 -1.30922 0.00300 0.00000 0.08839 0.08837 -1.22085 D11 0.36257 0.00244 0.00000 0.07905 0.07902 0.44159 D12 -0.06467 0.00088 0.00000 -0.00191 -0.00189 -0.06655 D13 1.74821 0.00066 0.00000 -0.00837 -0.00833 1.73987 D14 -2.74739 0.00130 0.00000 -0.01388 -0.01386 -2.76125 D15 -1.92089 -0.00079 0.00000 -0.02452 -0.02449 -1.94538 D16 -0.10801 -0.00101 0.00000 -0.03098 -0.03094 -0.13895 D17 1.67957 -0.00037 0.00000 -0.03649 -0.03647 1.64311 D18 2.58011 -0.00047 0.00000 -0.00653 -0.00644 2.57367 D19 -1.89020 -0.00069 0.00000 -0.01299 -0.01288 -1.90309 D20 -0.10262 -0.00005 0.00000 -0.01850 -0.01841 -0.12103 D21 -0.83428 0.00063 0.00000 0.01460 0.01442 -0.81986 D22 -2.95910 0.00055 0.00000 0.01892 0.01878 -2.94031 D23 1.26935 0.00057 0.00000 0.02595 0.02587 1.29522 D24 1.09916 0.00182 0.00000 0.02585 0.02585 1.12502 D25 -1.02565 0.00174 0.00000 0.03016 0.03021 -0.99544 D26 -3.08039 0.00175 0.00000 0.03719 0.03730 -3.04309 D27 -2.94527 0.00111 0.00000 0.02612 0.02615 -2.91913 D28 1.21309 0.00104 0.00000 0.03043 0.03050 1.24360 D29 -0.84164 0.00105 0.00000 0.03746 0.03759 -0.80405 D30 -2.56633 -0.00126 0.00000 -0.01479 -0.01463 -2.58096 D31 1.13392 0.00008 0.00000 -0.01382 -0.01376 1.12016 D32 0.09091 -0.00034 0.00000 0.01039 0.01035 0.10126 D33 -2.95586 -0.00059 0.00000 -0.01408 -0.01415 -2.97001 D34 1.55766 0.00104 0.00000 -0.00601 -0.00595 1.55171 D35 -1.85632 -0.00260 0.00000 0.00800 0.00815 -1.84817 D36 1.38009 -0.00285 0.00000 -0.01647 -0.01635 1.36375 D37 2.80695 -0.00135 0.00000 0.01932 0.01937 2.82632 D38 -0.23983 -0.00160 0.00000 -0.00515 -0.00513 -0.24495 D39 -2.00949 0.00003 0.00000 0.00292 0.00307 -2.00642 D40 -0.91811 -0.00157 0.00000 0.02998 0.03012 -0.88800 D41 1.17274 -0.00168 0.00000 0.02398 0.02397 1.19671 D42 -3.05309 -0.00067 0.00000 0.03079 0.03098 -3.02211 D43 1.01417 -0.00108 0.00000 0.02887 0.02897 1.04313 D44 3.10502 -0.00120 0.00000 0.02286 0.02283 3.12784 D45 -1.12081 -0.00018 0.00000 0.02967 0.02983 -1.09098 D46 3.12257 -0.00052 0.00000 0.03323 0.03334 -3.12728 D47 -1.06976 -0.00063 0.00000 0.02723 0.02719 -1.04257 D48 0.98759 0.00039 0.00000 0.03404 0.03420 1.02179 D49 1.73552 -0.00206 0.00000 0.01368 0.01366 1.74917 D50 -2.53090 -0.00039 0.00000 0.01561 0.01563 -2.51527 D51 -0.16963 -0.00100 0.00000 0.01319 0.01319 -0.15644 D52 -1.15776 0.00151 0.00000 -0.01077 -0.01071 -1.16847 D53 1.80833 0.00095 0.00000 -0.01008 -0.01008 1.79824 D54 0.59015 -0.00007 0.00000 -0.02551 -0.02554 0.56461 D55 -2.72695 -0.00063 0.00000 -0.02483 -0.02491 -2.75186 D56 -2.98878 0.00061 0.00000 0.01615 0.01651 -2.97227 D57 -0.02269 0.00004 0.00000 0.01684 0.01713 -0.00556 D58 1.34484 -0.00252 0.00000 -0.00903 -0.00900 1.33584 D59 -2.82608 -0.00085 0.00000 -0.00479 -0.00478 -2.83085 D60 -0.79456 -0.00196 0.00000 -0.01970 -0.01961 -0.81417 D61 -0.41379 -0.00116 0.00000 0.00962 0.00967 -0.40412 D62 1.69848 0.00051 0.00000 0.01386 0.01390 1.71237 D63 -2.55319 -0.00060 0.00000 -0.00105 -0.00094 -2.55413 D64 -3.12816 -0.00178 0.00000 -0.03596 -0.03582 3.11920 D65 -1.01590 -0.00010 0.00000 -0.03171 -0.03160 -1.04749 D66 1.01562 -0.00121 0.00000 -0.04662 -0.04643 0.96919 D67 -0.05290 -0.00015 0.00000 0.01804 0.01811 -0.03479 D68 2.92397 -0.00103 0.00000 0.01448 0.01450 2.93848 D69 -3.01931 0.00054 0.00000 0.01737 0.01750 -3.00182 D70 -0.04244 -0.00034 0.00000 0.01381 0.01389 -0.02855 D71 1.15618 -0.00119 0.00000 -0.01941 -0.01942 1.13676 D72 -0.62759 0.00091 0.00000 0.00295 0.00293 -0.62466 D73 2.95325 -0.00037 0.00000 -0.03112 -0.03101 2.92224 D74 -1.81779 -0.00037 0.00000 -0.01660 -0.01657 -1.83436 D75 2.68162 0.00173 0.00000 0.00576 0.00578 2.68741 D76 -0.02073 0.00045 0.00000 -0.02830 -0.02816 -0.04888 D77 -1.78385 -0.00031 0.00000 -0.00559 -0.00553 -1.78938 D78 1.18632 -0.00138 0.00000 -0.00867 -0.00865 1.17767 D79 -1.02308 0.00114 0.00000 -0.01029 -0.01024 -1.03332 D80 1.14543 0.00055 0.00000 -0.00479 -0.00479 1.14065 D81 -3.11265 -0.00025 0.00000 -0.01166 -0.01164 -3.12430 D82 0.74987 0.00021 0.00000 -0.01390 -0.01389 0.73598 D83 2.91839 -0.00039 0.00000 -0.00840 -0.00843 2.90996 D84 -1.33970 -0.00119 0.00000 -0.01527 -0.01529 -1.35499 D85 -2.81127 0.00088 0.00000 0.01529 0.01548 -2.79579 D86 -0.64275 0.00028 0.00000 0.02079 0.02094 -0.62181 D87 1.38235 -0.00052 0.00000 0.01392 0.01408 1.39643 D88 -0.22334 0.00009 0.00000 0.00593 0.00603 -0.21731 D89 -2.32520 -0.00049 0.00000 0.00677 0.00682 -2.31838 D90 1.93072 -0.00028 0.00000 0.01240 0.01246 1.94318 D91 -2.39714 0.00077 0.00000 0.00086 0.00092 -2.39622 D92 1.78418 0.00019 0.00000 0.00169 0.00172 1.78590 D93 -0.24308 0.00041 0.00000 0.00732 0.00735 -0.23573 D94 1.85089 0.00053 0.00000 0.00115 0.00122 1.85211 D95 -0.25097 -0.00005 0.00000 0.00199 0.00202 -0.24896 D96 -2.27824 0.00016 0.00000 0.00762 0.00765 -2.27059 D97 0.38193 0.00160 0.00000 0.01729 0.01738 0.39932 D98 -1.79332 0.00015 0.00000 0.00300 0.00308 -1.79024 D99 2.43200 -0.00019 0.00000 0.00276 0.00289 2.43490 D100 0.60017 -0.00059 0.00000 0.01326 0.01320 0.61337 Item Value Threshold Converged? Maximum Force 0.022262 0.000450 NO RMS Force 0.003151 0.000300 NO Maximum Displacement 0.068917 0.001800 NO RMS Displacement 0.020096 0.001200 NO Predicted change in Energy=-1.913274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.168814 -7.143749 0.582145 2 8 0 -3.110281 -6.801098 -0.470384 3 8 0 0.893214 -6.950446 1.418594 4 6 0 -0.106489 -6.351132 1.057194 5 6 0 -0.491565 -4.913909 0.960030 6 6 0 -1.797337 -4.878101 0.436467 7 6 0 -2.182037 -6.277775 0.123867 8 6 0 -0.659535 -4.377321 3.035168 9 6 0 -1.415970 -5.489837 3.405848 10 6 0 -2.718912 -5.611664 2.904336 11 6 0 -3.199596 -4.587302 2.094206 12 6 0 -2.789261 -3.190253 2.409600 13 6 0 -1.315968 -3.066039 2.778070 14 1 0 0.413826 -4.340470 3.284316 15 1 0 -0.946048 -6.331054 3.939902 16 1 0 -3.269084 -6.558111 3.018262 17 1 0 -4.123432 -4.717839 1.509378 18 1 0 -3.037835 -2.500526 1.561463 19 1 0 -1.214746 -2.441683 3.708422 20 1 0 -0.775224 -2.508179 1.968591 21 1 0 -3.414126 -2.858311 3.286736 22 1 0 0.281386 -4.149421 0.848466 23 1 0 -2.272807 -4.037151 -0.071582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234843 0.000000 3 O 2.233601 4.429279 0.000000 4 C 1.407994 3.399813 1.220325 0.000000 5 C 2.360858 3.530615 2.505070 1.491085 0.000000 6 C 2.355721 2.498822 3.535286 2.326820 1.407282 7 C 1.409450 1.220098 3.403817 2.276923 2.327443 8 C 3.732266 4.916273 3.412522 2.848539 2.149962 9 C 3.281738 4.428912 3.378592 2.823605 2.677357 10 C 3.184753 3.599535 4.128827 3.283823 3.037805 11 C 3.598031 3.389099 4.774096 3.708612 2.954058 12 C 4.647103 4.629855 5.355536 4.360897 3.217398 13 C 4.633731 5.265233 4.670896 3.900781 2.720208 14 H 4.202958 5.707170 3.243872 3.045253 2.559467 15 H 3.461882 4.935126 3.181748 3.002543 3.330839 16 H 3.269369 3.500702 4.476337 3.727015 3.828098 17 H 3.933772 3.047277 5.491767 4.359810 3.678407 18 H 5.100179 4.756949 5.939305 4.865619 3.559442 19 H 5.646693 6.329295 5.478663 4.851911 3.766769 20 H 4.854446 5.461706 4.777019 4.005763 2.623965 21 H 5.542672 5.454708 6.228057 5.301992 4.263849 22 H 3.337665 4.502684 2.923204 2.245339 1.092859 23 H 3.361117 2.915443 4.553197 3.364756 2.237354 6 7 8 9 10 6 C 0.000000 7 C 1.484856 0.000000 8 C 2.880733 3.795446 0.000000 9 C 3.055631 3.461084 1.395453 0.000000 10 C 2.734555 2.909114 2.404528 1.401433 0.000000 11 C 2.190660 2.788434 2.716875 2.390877 1.391649 12 C 2.779568 3.889227 2.517181 2.857713 2.472438 13 C 2.999732 4.255598 1.488780 2.505774 2.909365 14 H 3.645344 4.525494 1.102514 2.164248 3.402112 15 H 3.887135 4.011562 2.172028 1.101675 2.175538 16 H 3.413816 3.104479 3.400864 2.173813 1.100650 17 H 2.566620 2.849922 3.800338 3.394544 2.171982 18 H 2.908146 4.131184 3.369047 3.868873 3.403557 19 H 4.120830 5.338566 2.123258 3.069737 3.599702 20 H 3.001441 4.426283 2.155148 3.371431 3.779571 21 H 3.849363 4.818145 3.155701 3.306319 2.865399 22 H 2.240940 3.335174 2.391429 3.349318 3.920018 23 H 1.091505 2.250963 3.517138 3.864840 3.396202 11 12 13 14 15 11 C 0.000000 12 C 1.489830 0.000000 13 C 2.515942 1.523742 0.000000 14 H 3.812362 3.513957 2.207407 0.000000 15 H 3.394958 3.950176 3.485258 2.498294 0.000000 16 H 2.177797 3.455889 4.008357 4.307267 2.509477 17 H 1.101153 2.218993 3.495693 4.886668 4.313430 18 H 2.159772 1.121093 2.182833 4.274059 4.970462 19 H 3.339012 2.174027 1.124999 2.537224 3.905508 20 H 3.196264 2.171648 1.121992 2.549953 4.304604 21 H 2.111293 1.126947 2.168907 4.104877 4.310218 22 H 3.723015 3.575754 2.729217 2.446917 3.977825 23 H 2.419141 2.672120 3.158974 4.309531 4.807732 16 17 18 19 20 16 H 0.000000 17 H 2.528486 0.000000 18 H 4.317376 2.469354 0.000000 19 H 4.652054 4.298504 2.817188 0.000000 20 H 4.870636 4.037817 2.298960 1.795721 0.000000 21 H 3.712363 2.668326 1.801714 2.277865 2.970505 22 H 4.807873 4.490247 3.774181 3.651592 2.250506 23 H 4.110346 2.527367 2.369245 4.237151 2.956825 21 22 23 21 H 0.000000 22 H 4.611825 0.000000 23 H 3.737723 2.717167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.103678 0.013001 0.288933 2 8 0 -1.995357 2.223793 -0.019587 3 8 0 -1.946162 -2.204298 0.070423 4 6 0 -1.455291 -1.126607 -0.224230 5 6 0 -0.298940 -0.692666 -1.059624 6 6 0 -0.271481 0.713656 -1.015505 7 6 0 -1.457348 1.150286 -0.235844 8 6 0 1.361093 -1.365321 0.129561 9 6 0 0.881518 -0.857838 1.337766 10 6 0 0.797880 0.532261 1.494745 11 6 0 1.240820 1.330567 0.444412 12 6 0 2.420312 0.869308 -0.340211 13 6 0 2.389286 -0.622347 -0.649715 14 1 0 1.285384 -2.445825 -0.076150 15 1 0 0.424349 -1.528838 2.082375 16 1 0 0.251616 0.960453 2.348956 17 1 0 1.014255 2.407908 0.421134 18 1 0 2.525884 1.461053 -1.286541 19 1 0 3.392591 -1.073761 -0.414711 20 1 0 2.231221 -0.771242 -1.750494 21 1 0 3.332541 1.094060 0.282151 22 1 0 0.054832 -1.330734 -1.873292 23 1 0 0.201823 1.379164 -1.739705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610397 0.8595416 0.6530595 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9917176237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005887 -0.002059 -0.003109 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) = -0.499061578392E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 8 0.001036801 -0.001082820 -0.001332687 2 8 -0.002652099 -0.000918124 0.001838790 3 8 0.000198586 -0.000078528 0.000944216 4 6 0.000884064 -0.000743406 -0.001400172 5 6 -0.001944894 -0.000164051 -0.000452906 6 6 0.001546697 0.001417696 -0.000554656 7 6 0.001118418 -0.000100629 -0.001695522 8 6 -0.001773374 -0.004018204 0.003585201 9 6 0.000198412 0.001952881 -0.000321603 10 6 0.002961894 -0.000202654 -0.000404344 11 6 -0.000589237 -0.000279296 0.002403257 12 6 0.000624716 0.000676910 -0.000588686 13 6 -0.001970940 0.001562217 -0.000764133 14 1 0.000166961 -0.000117506 -0.000496851 15 1 -0.000458532 0.000451464 -0.000359681 16 1 0.000178575 0.000286044 -0.000479031 17 1 -0.000457940 0.000057678 0.000543655 18 1 0.000890888 -0.000536534 -0.000649506 19 1 -0.000868088 -0.000039408 0.000591750 20 1 0.001323231 -0.000229627 -0.000372634 21 1 -0.000196346 0.000599430 -0.000263671 22 1 -0.000688504 0.001051335 0.000598477 23 1 0.000470709 0.000455132 -0.000369261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004018204 RMS 0.001209633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779823 RMS 0.000549882 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 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05753 0.00226 0.00321 0.01208 0.01755 Eigenvalues --- 0.01965 0.02040 0.02325 0.02590 0.02812 Eigenvalues --- 0.03213 0.03233 0.03624 0.03799 0.03915 Eigenvalues --- 0.04652 0.05035 0.05370 0.05872 0.06280 Eigenvalues --- 0.06358 0.06804 0.07409 0.07529 0.07748 Eigenvalues --- 0.08602 0.08720 0.09468 0.10076 0.10310 Eigenvalues --- 0.11685 0.12639 0.13958 0.14342 0.15410 Eigenvalues --- 0.15963 0.18201 0.18657 0.21901 0.24605 Eigenvalues --- 0.25042 0.26678 0.29025 0.29776 0.30770 Eigenvalues --- 0.31275 0.31363 0.31437 0.31834 0.32472 Eigenvalues --- 0.32688 0.32701 0.33021 0.33199 0.34082 Eigenvalues --- 0.34667 0.35806 0.41892 0.43774 0.51634 Eigenvalues --- 0.60215 0.96396 1.008651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D38 R12 R27 1 0.45844 0.42943 0.24241 0.19248 0.16625 D14 D37 R6 D33 D61 1 -0.16052 0.14747 -0.14412 0.13867 0.13518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00431 -0.02600 0.00031 -0.05753 2 R2 0.00402 -0.01929 0.00159 0.00226 3 R3 0.00045 -0.01945 -0.00078 0.00321 4 R4 0.00042 -0.02108 0.00127 0.01208 5 R5 0.00332 -0.01759 0.00033 0.01755 6 R6 0.06459 -0.14412 -0.00056 0.01965 7 R7 -0.12234 0.42943 -0.00012 0.02040 8 R8 0.01404 -0.00478 0.00002 0.02325 9 R9 0.01126 -0.03020 -0.00110 0.02590 10 R10 -0.14119 0.45844 0.00004 0.02812 11 R11 0.01106 -0.00898 -0.00044 0.03213 12 R12 0.45439 0.19248 -0.00019 0.03233 13 R13 0.04244 -0.09788 -0.00010 0.03624 14 R14 0.01514 -0.00540 0.00047 0.03799 15 R15 0.00607 -0.00252 0.00019 0.03915 16 R16 -0.03825 0.06015 -0.00042 0.04652 17 R17 -0.00264 0.00191 -0.00008 0.05035 18 R18 0.04068 -0.09241 0.00001 0.05370 19 R19 -0.01085 -0.00348 -0.00011 0.05872 20 R20 0.01583 -0.00563 0.00004 0.06280 21 R21 0.00635 -0.00596 -0.00006 0.06358 22 R22 0.00220 -0.00642 0.00035 0.06804 23 R23 -0.00105 -0.00285 0.00042 0.07409 24 R24 -0.00266 0.00067 -0.00047 0.07529 25 R25 -0.00183 0.00317 -0.00002 0.07748 26 R26 -0.01287 -0.00484 -0.00011 0.08602 27 R27 0.26712 0.16625 0.00051 0.08720 28 A1 0.01290 -0.02800 -0.00110 0.09468 29 A2 -0.00009 -0.00635 0.00044 0.10076 30 A3 0.00307 -0.00127 0.00008 0.10310 31 A4 -0.00318 0.00818 0.00116 0.11685 32 A5 -0.00712 0.01141 0.00200 0.12639 33 A6 0.06572 -0.04051 -0.00076 0.13958 34 A7 -0.02361 0.02213 0.00112 0.14342 35 A8 0.00105 -0.01864 -0.00104 0.15410 36 A9 -0.04635 0.02940 -0.00126 0.15963 37 A10 0.08427 -0.06353 -0.00014 0.18201 38 A11 -0.00858 0.01516 -0.00112 0.18657 39 A12 -0.01317 0.00105 0.00106 0.21901 40 A13 -0.04510 0.02344 0.00196 0.24605 41 A14 0.08562 -0.00213 -0.00004 0.25042 42 A15 -0.02184 0.00655 -0.00040 0.26678 43 A16 0.09297 -0.09145 0.00019 0.29025 44 A17 -0.00284 -0.01158 0.00000 0.29776 45 A18 0.00068 -0.00090 -0.00046 0.30770 46 A19 0.07853 -0.04070 -0.00023 0.31275 47 A20 0.00242 0.00750 -0.00035 0.31363 48 A21 0.03701 0.10000 0.00034 0.31437 49 A22 -0.10398 -0.00378 0.00066 0.31834 50 A23 0.07012 -0.04919 0.00079 0.32472 51 A24 0.06749 -0.02956 -0.00011 0.32688 52 A25 0.00707 -0.04146 0.00007 0.32701 53 A26 -0.04141 0.01303 0.00014 0.33021 54 A27 -0.01330 0.01884 -0.00033 0.33199 55 A28 -0.00125 0.01422 -0.00063 0.34082 56 A29 -0.01765 0.02602 -0.00350 0.34667 57 A30 -0.00350 0.01113 0.00231 0.35806 58 A31 0.02373 -0.03718 -0.00025 0.41892 59 A32 -0.01214 0.01214 -0.00125 0.43774 60 A33 0.02541 -0.04497 0.00197 0.51634 61 A34 -0.01149 0.03689 -0.00112 0.60215 62 A35 0.08086 -0.06528 -0.00068 0.96396 63 A36 0.05172 -0.00847 0.00155 1.00865 64 A37 0.01407 -0.05370 0.000001000.00000 65 A38 -0.04043 0.01390 0.000001000.00000 66 A39 -0.01531 0.01683 0.000001000.00000 67 A40 -0.00248 0.02027 0.000001000.00000 68 A41 -0.01758 0.00964 0.000001000.00000 69 A42 -0.00285 0.01782 0.000001000.00000 70 A43 0.01074 -0.00977 0.000001000.00000 71 A44 0.00417 -0.00011 0.000001000.00000 72 A45 0.00402 -0.01290 0.000001000.00000 73 A46 0.00310 -0.00672 0.000001000.00000 74 A47 -0.00853 0.01132 0.000001000.00000 75 A48 0.00230 -0.02061 0.000001000.00000 76 A49 -0.00678 0.02884 0.000001000.00000 77 A50 0.00301 -0.01380 0.000001000.00000 78 A51 0.00707 -0.00063 0.000001000.00000 79 A52 0.00372 -0.00707 0.000001000.00000 80 A53 -0.05816 0.02293 0.000001000.00000 81 A54 -0.03433 0.02757 0.000001000.00000 82 A55 -0.03190 0.01672 0.000001000.00000 83 D1 -0.00768 -0.04358 0.000001000.00000 84 D2 -0.01481 -0.02259 0.000001000.00000 85 D3 0.01620 -0.08433 0.000001000.00000 86 D4 0.01226 -0.00997 0.000001000.00000 87 D5 0.09560 0.00818 0.000001000.00000 88 D6 0.01127 0.04900 0.000001000.00000 89 D7 0.03637 0.01614 0.000001000.00000 90 D8 0.16903 -0.07739 0.000001000.00000 91 D9 0.00234 0.07521 0.000001000.00000 92 D10 0.02745 0.04234 0.000001000.00000 93 D11 0.16010 -0.05118 0.000001000.00000 94 D12 -0.00288 -0.05461 0.000001000.00000 95 D13 0.08475 -0.05028 0.000001000.00000 96 D14 0.17610 -0.16052 0.000001000.00000 97 D15 -0.07399 -0.00624 0.000001000.00000 98 D16 0.01364 -0.00191 0.000001000.00000 99 D17 0.10498 -0.11215 0.000001000.00000 100 D18 -0.16609 0.08034 0.000001000.00000 101 D19 -0.07846 0.08467 0.000001000.00000 102 D20 0.01288 -0.02556 0.000001000.00000 103 D21 -0.04177 0.02321 0.000001000.00000 104 D22 -0.02272 0.02310 0.000001000.00000 105 D23 -0.03731 0.02226 0.000001000.00000 106 D24 -0.02339 0.01359 0.000001000.00000 107 D25 -0.00433 0.01348 0.000001000.00000 108 D26 -0.01893 0.01264 0.000001000.00000 109 D27 -0.04242 0.01840 0.000001000.00000 110 D28 -0.02336 0.01830 0.000001000.00000 111 D29 -0.03796 0.01746 0.000001000.00000 112 D30 -0.04624 0.08970 0.000001000.00000 113 D31 0.13311 -0.05870 0.000001000.00000 114 D32 -0.00647 0.04372 0.000001000.00000 115 D33 -0.01119 0.13867 0.000001000.00000 116 D34 0.04047 -0.00063 0.000001000.00000 117 D35 -0.02264 0.03960 0.000001000.00000 118 D36 -0.02736 0.13454 0.000001000.00000 119 D37 -0.18074 0.14747 0.000001000.00000 120 D38 -0.18546 0.24241 0.000001000.00000 121 D39 -0.13380 0.10311 0.000001000.00000 122 D40 0.00539 -0.00007 0.000001000.00000 123 D41 -0.00991 -0.00021 0.000001000.00000 124 D42 0.00030 0.00879 0.000001000.00000 125 D43 0.02707 0.01577 0.000001000.00000 126 D44 0.01177 0.01563 0.000001000.00000 127 D45 0.02198 0.02463 0.000001000.00000 128 D46 0.01967 0.01113 0.000001000.00000 129 D47 0.00437 0.01099 0.000001000.00000 130 D48 0.01459 0.01998 0.000001000.00000 131 D49 -0.05600 0.08829 0.000001000.00000 132 D50 -0.05154 0.06718 0.000001000.00000 133 D51 -0.06462 0.08634 0.000001000.00000 134 D52 0.02752 -0.03944 0.000001000.00000 135 D53 0.04648 -0.04341 0.000001000.00000 136 D54 0.14202 -0.10198 0.000001000.00000 137 D55 0.16099 -0.10595 0.000001000.00000 138 D56 -0.02027 0.03469 0.000001000.00000 139 D57 -0.00131 0.03073 0.000001000.00000 140 D58 -0.05949 0.06158 0.000001000.00000 141 D59 -0.05951 0.03694 0.000001000.00000 142 D60 -0.05739 0.03223 0.000001000.00000 143 D61 -0.17566 0.13518 0.000001000.00000 144 D62 -0.17569 0.11055 0.000001000.00000 145 D63 -0.17357 0.10584 0.000001000.00000 146 D64 -0.01674 0.00218 0.000001000.00000 147 D65 -0.01677 -0.02245 0.000001000.00000 148 D66 -0.01465 -0.02716 0.000001000.00000 149 D67 0.02092 -0.01186 0.000001000.00000 150 D68 0.03141 0.01855 0.000001000.00000 151 D69 0.00479 -0.01288 0.000001000.00000 152 D70 0.01528 0.01753 0.000001000.00000 153 D71 -0.04045 0.03904 0.000001000.00000 154 D72 -0.13705 0.08279 0.000001000.00000 155 D73 0.02386 -0.06219 0.000001000.00000 156 D74 -0.05483 0.01660 0.000001000.00000 157 D75 -0.15142 0.06035 0.000001000.00000 158 D76 0.00949 -0.08463 0.000001000.00000 159 D77 -0.04119 0.03828 0.000001000.00000 160 D78 -0.03020 0.06700 0.000001000.00000 161 D79 -0.02546 0.03231 0.000001000.00000 162 D80 -0.03547 0.05341 0.000001000.00000 163 D81 -0.02718 0.04910 0.000001000.00000 164 D82 0.08847 -0.04486 0.000001000.00000 165 D83 0.07846 -0.02376 0.000001000.00000 166 D84 0.08674 -0.02807 0.000001000.00000 167 D85 -0.06900 0.09398 0.000001000.00000 168 D86 -0.07901 0.11508 0.000001000.00000 169 D87 -0.07073 0.11077 0.000001000.00000 170 D88 0.06000 -0.05887 0.000001000.00000 171 D89 0.06058 -0.03034 0.000001000.00000 172 D90 0.05045 -0.01375 0.000001000.00000 173 D91 0.07369 -0.08954 0.000001000.00000 174 D92 0.07426 -0.06101 0.000001000.00000 175 D93 0.06414 -0.04442 0.000001000.00000 176 D94 0.06523 -0.07381 0.000001000.00000 177 D95 0.06580 -0.04528 0.000001000.00000 178 D96 0.05567 -0.02869 0.000001000.00000 179 D97 0.04779 0.00393 0.000001000.00000 180 D98 0.05838 -0.03020 0.000001000.00000 181 D99 0.04915 -0.00972 0.000001000.00000 182 D100 -0.15071 0.09484 0.000001000.00000 RFO step: Lambda0=1.666370126D-06 Lambda=-1.25868452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03920064 RMS(Int)= 0.00106600 Iteration 2 RMS(Cart)= 0.00128932 RMS(Int)= 0.00034596 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00034596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66072 0.00036 0.00000 0.00578 0.00589 2.66661 R2 2.66347 0.00094 0.00000 0.00654 0.00660 2.67008 R3 2.30565 0.00152 0.00000 0.00596 0.00596 2.31161 R4 2.30608 0.00048 0.00000 0.00275 0.00275 2.30883 R5 2.81774 0.00133 0.00000 0.00654 0.00655 2.82429 R6 2.65938 -0.00092 0.00000 0.00242 0.00253 2.66191 R7 4.06284 0.00167 0.00000 0.03394 0.03350 4.09633 R8 2.06521 0.00028 0.00000 0.00149 0.00166 2.06687 R9 2.80597 0.00171 0.00000 0.01159 0.01134 2.81731 R10 4.13975 0.00085 0.00000 0.00015 -0.00032 4.13943 R11 2.06265 0.00032 0.00000 0.00094 0.00094 2.06359 R12 5.86661 -0.00003 0.00000 0.11800 0.11834 5.98495 R13 2.63702 -0.00278 0.00000 -0.02087 -0.02083 2.61619 R14 2.81339 0.00189 0.00000 0.01703 0.01688 2.83026 R15 2.08345 0.00005 0.00000 -0.00018 -0.00018 2.08327 R16 2.64832 -0.00170 0.00000 -0.01507 -0.01510 2.63323 R17 2.08186 -0.00071 0.00000 -0.00530 -0.00530 2.07656 R18 2.62983 -0.00017 0.00000 0.00506 0.00513 2.63497 R19 2.07993 -0.00016 0.00000 0.00129 0.00130 2.08122 R20 2.81537 0.00011 0.00000 -0.00091 -0.00091 2.81446 R21 2.08088 0.00009 0.00000 0.00125 0.00125 2.08212 R22 2.87946 -0.00166 0.00000 -0.00924 -0.00937 2.87009 R23 2.11856 -0.00004 0.00000 -0.00089 -0.00089 2.11767 R24 2.12962 0.00008 0.00000 0.00007 0.00007 2.12969 R25 2.12594 0.00039 0.00000 0.00259 0.00259 2.12853 R26 2.12026 0.00065 0.00000 0.00353 0.00374 2.12400 R27 4.25284 -0.00057 0.00000 0.06606 0.06637 4.31921 A1 1.88201 -0.00035 0.00000 0.00247 0.00262 1.88463 A2 2.02812 0.00018 0.00000 0.00389 0.00321 2.03133 A3 1.90262 0.00016 0.00000 0.00025 -0.00037 1.90226 A4 2.35214 -0.00033 0.00000 -0.00258 -0.00323 2.34890 A5 1.86334 0.00026 0.00000 0.00116 0.00120 1.86454 A6 1.76996 0.00012 0.00000 0.04410 0.04420 1.81415 A7 2.09239 -0.00027 0.00000 -0.01009 -0.01016 2.08223 A8 1.85485 -0.00014 0.00000 -0.01139 -0.01201 1.84284 A9 2.21490 -0.00002 0.00000 -0.00168 -0.00179 2.21311 A10 1.54999 0.00006 0.00000 -0.00783 -0.00755 1.54245 A11 1.86997 -0.00003 0.00000 0.00154 0.00160 1.87157 A12 1.89208 -0.00037 0.00000 -0.00387 -0.00494 1.88713 A13 2.21050 0.00023 0.00000 -0.00817 -0.00810 2.20240 A14 1.68968 -0.00005 0.00000 -0.02413 -0.02387 1.66581 A15 2.11227 0.00005 0.00000 0.00935 0.00934 2.12161 A16 1.54191 -0.00012 0.00000 0.01938 0.01992 1.56182 A17 2.02835 -0.00011 0.00000 0.00450 0.00370 2.03204 A18 1.90124 0.00004 0.00000 -0.00118 -0.00182 1.89942 A19 1.46368 0.00048 0.00000 0.00041 0.00110 1.46478 A20 2.35175 0.00011 0.00000 0.00120 -0.00012 2.35163 A21 1.72032 -0.00056 0.00000 -0.05215 -0.05219 1.66813 A22 1.55035 -0.00034 0.00000 -0.00936 -0.01008 1.54028 A23 1.67073 0.00033 0.00000 -0.00726 -0.00758 1.66315 A24 1.65850 -0.00060 0.00000 -0.00274 -0.00293 1.65557 A25 1.72177 -0.00008 0.00000 -0.03130 -0.03097 1.69080 A26 2.10488 0.00043 0.00000 0.00907 0.00910 2.11399 A27 2.08789 -0.00009 0.00000 0.00598 0.00542 2.09331 A28 2.02511 -0.00020 0.00000 0.00067 0.00031 2.02542 A29 2.06942 0.00007 0.00000 -0.00265 -0.00282 2.06660 A30 2.10169 0.00013 0.00000 0.00009 0.00009 2.10179 A31 2.09864 -0.00020 0.00000 0.00039 0.00040 2.09904 A32 2.05496 0.00027 0.00000 0.00379 0.00331 2.05827 A33 2.09722 0.00009 0.00000 0.00040 0.00008 2.09730 A34 2.11830 -0.00031 0.00000 -0.00749 -0.00696 2.11133 A35 1.69281 -0.00008 0.00000 0.03266 0.03228 1.72509 A36 1.67939 -0.00008 0.00000 -0.02929 -0.02973 1.64965 A37 1.69047 -0.00014 0.00000 -0.01652 -0.01599 1.67449 A38 2.06221 0.00040 0.00000 0.00492 0.00532 2.06753 A39 2.10796 0.00014 0.00000 -0.00398 -0.00379 2.10417 A40 2.04280 -0.00043 0.00000 0.00385 0.00327 2.04607 A41 1.97571 -0.00038 0.00000 -0.00745 -0.00779 1.96792 A42 1.93445 0.00000 0.00000 0.00445 0.00455 1.93900 A43 1.86321 0.00035 0.00000 0.00071 0.00080 1.86401 A44 1.92535 0.00028 0.00000 0.00154 0.00141 1.92676 A45 1.90064 -0.00032 0.00000 -0.00187 -0.00153 1.89911 A46 1.85946 0.00009 0.00000 0.00309 0.00303 1.86249 A47 1.97826 -0.00017 0.00000 0.00195 0.00201 1.98027 A48 1.88213 0.00030 0.00000 0.01384 0.01374 1.89587 A49 1.92838 -0.00026 0.00000 -0.01059 -0.01047 1.91792 A50 1.90945 -0.00040 0.00000 -0.00695 -0.00677 1.90268 A51 1.90928 0.00039 0.00000 0.00355 0.00306 1.91235 A52 1.85181 0.00014 0.00000 -0.00199 -0.00173 1.85009 A53 1.21410 0.00060 0.00000 -0.00779 -0.00807 1.20603 A54 1.79545 0.00052 0.00000 0.00139 0.00116 1.79660 A55 1.69842 0.00034 0.00000 -0.02534 -0.02573 1.67268 D1 -3.06660 -0.00062 0.00000 -0.09418 -0.09461 3.12198 D2 0.05214 -0.00008 0.00000 -0.03743 -0.03738 0.01475 D3 2.99220 0.00115 0.00000 0.11200 0.11228 3.10449 D4 -0.09373 0.00056 0.00000 0.04409 0.04413 -0.04960 D5 -1.60588 0.00076 0.00000 0.05377 0.05425 -1.55163 D6 0.01124 -0.00041 0.00000 0.01640 0.01617 0.02741 D7 1.94963 -0.00044 0.00000 0.02196 0.02151 1.97114 D8 -2.67111 -0.00037 0.00000 0.03640 0.03592 -2.63519 D9 3.12394 0.00027 0.00000 0.08826 0.08830 -3.07095 D10 -1.22085 0.00025 0.00000 0.09382 0.09364 -1.12721 D11 0.44159 0.00032 0.00000 0.10826 0.10805 0.54963 D12 -0.06655 0.00073 0.00000 0.01032 0.01057 -0.05598 D13 1.73987 0.00051 0.00000 -0.01774 -0.01753 1.72234 D14 -2.76125 0.00015 0.00000 0.00098 0.00099 -2.76026 D15 -1.94538 0.00056 0.00000 -0.03484 -0.03443 -1.97981 D16 -0.13895 0.00034 0.00000 -0.06291 -0.06253 -0.20148 D17 1.64311 -0.00002 0.00000 -0.04419 -0.04401 1.59910 D18 2.57367 0.00061 0.00000 -0.01433 -0.01390 2.55977 D19 -1.90309 0.00039 0.00000 -0.04240 -0.04201 -1.94509 D20 -0.12103 0.00003 0.00000 -0.02367 -0.02348 -0.14451 D21 -0.81986 -0.00023 0.00000 0.04470 0.04494 -0.77492 D22 -2.94031 -0.00061 0.00000 0.03713 0.03739 -2.90293 D23 1.29522 -0.00026 0.00000 0.04260 0.04283 1.33805 D24 1.12502 0.00006 0.00000 0.05952 0.05955 1.18457 D25 -0.99544 -0.00033 0.00000 0.05195 0.05200 -0.94344 D26 -3.04309 0.00002 0.00000 0.05742 0.05744 -2.98565 D27 -2.91913 0.00002 0.00000 0.05263 0.05276 -2.86637 D28 1.24360 -0.00036 0.00000 0.04506 0.04521 1.28881 D29 -0.80405 -0.00001 0.00000 0.05053 0.05065 -0.75340 D30 -2.58096 -0.00029 0.00000 -0.06136 -0.06074 -2.64170 D31 1.12016 -0.00030 0.00000 -0.03703 -0.03678 1.08338 D32 0.10126 -0.00080 0.00000 -0.03392 -0.03410 0.06715 D33 -2.97001 -0.00154 0.00000 -0.11984 -0.12017 -3.09019 D34 1.55171 -0.00042 0.00000 -0.03667 -0.03632 1.51538 D35 -1.84817 -0.00037 0.00000 -0.02098 -0.02025 -1.86842 D36 1.36375 -0.00111 0.00000 -0.10691 -0.10632 1.25742 D37 2.82632 -0.00021 0.00000 -0.03047 -0.03033 2.79599 D38 -0.24495 -0.00094 0.00000 -0.11639 -0.11640 -0.36135 D39 -2.00642 0.00018 0.00000 -0.03322 -0.03254 -2.03897 D40 -0.88800 0.00035 0.00000 0.07243 0.07272 -0.81527 D41 1.19671 0.00072 0.00000 0.07791 0.07788 1.27460 D42 -3.02211 0.00025 0.00000 0.07302 0.07328 -2.94883 D43 1.04313 0.00020 0.00000 0.06346 0.06391 1.10705 D44 3.12784 0.00057 0.00000 0.06893 0.06908 -3.08627 D45 -1.09098 0.00010 0.00000 0.06404 0.06447 -1.02651 D46 -3.12728 0.00023 0.00000 0.07433 0.07456 -3.05272 D47 -1.04257 0.00061 0.00000 0.07980 0.07972 -0.96285 D48 1.02179 0.00013 0.00000 0.07491 0.07512 1.09691 D49 1.74917 0.00008 0.00000 0.03467 0.03430 1.78348 D50 -2.51527 0.00006 0.00000 0.04172 0.04120 -2.47407 D51 -0.15644 0.00003 0.00000 0.03475 0.03498 -0.12146 D52 -1.16847 0.00013 0.00000 -0.02187 -0.02129 -1.18975 D53 1.79824 0.00010 0.00000 -0.03583 -0.03566 1.76259 D54 0.56461 -0.00029 0.00000 -0.02777 -0.02769 0.53692 D55 -2.75186 -0.00032 0.00000 -0.04173 -0.04206 -2.79392 D56 -2.97227 0.00004 0.00000 0.01790 0.01844 -2.95383 D57 -0.00556 0.00001 0.00000 0.00394 0.00407 -0.00149 D58 1.33584 0.00031 0.00000 -0.00874 -0.00918 1.32666 D59 -2.83085 -0.00008 0.00000 -0.00658 -0.00675 -2.83761 D60 -0.81417 0.00012 0.00000 -0.00677 -0.00672 -0.82089 D61 -0.40412 0.00021 0.00000 -0.00023 -0.00013 -0.40424 D62 1.71237 -0.00019 0.00000 0.00193 0.00230 1.71468 D63 -2.55413 0.00001 0.00000 0.00174 0.00234 -2.55179 D64 3.11920 -0.00012 0.00000 -0.04541 -0.04557 3.07363 D65 -1.04749 -0.00052 0.00000 -0.04324 -0.04315 -1.09064 D66 0.96919 -0.00031 0.00000 -0.04343 -0.04311 0.92608 D67 -0.03479 -0.00022 0.00000 0.03380 0.03350 -0.00129 D68 2.93848 0.00002 0.00000 0.01134 0.01078 2.94926 D69 -3.00182 -0.00023 0.00000 0.04776 0.04787 -2.95394 D70 -0.02855 0.00002 0.00000 0.02530 0.02516 -0.00339 D71 1.13676 0.00048 0.00000 -0.03284 -0.03327 1.10349 D72 -0.62466 0.00052 0.00000 -0.01865 -0.01855 -0.64320 D73 2.92224 0.00029 0.00000 -0.03277 -0.03282 2.88942 D74 -1.83436 0.00019 0.00000 -0.01091 -0.01109 -1.84545 D75 2.68741 0.00024 0.00000 0.00327 0.00364 2.69104 D76 -0.04888 0.00001 0.00000 -0.01084 -0.01064 -0.05952 D77 -1.78938 -0.00032 0.00000 -0.02561 -0.02516 -1.81454 D78 1.17767 -0.00002 0.00000 -0.04776 -0.04754 1.13013 D79 -1.03332 -0.00082 0.00000 -0.03432 -0.03351 -1.06684 D80 1.14065 -0.00074 0.00000 -0.03443 -0.03401 1.10664 D81 -3.12430 -0.00044 0.00000 -0.02805 -0.02757 3.13132 D82 0.73598 -0.00088 0.00000 -0.01215 -0.01207 0.72391 D83 2.90996 -0.00079 0.00000 -0.01226 -0.01257 2.89739 D84 -1.35499 -0.00049 0.00000 -0.00588 -0.00613 -1.36112 D85 -2.79579 -0.00053 0.00000 -0.00040 0.00006 -2.79573 D86 -0.62181 -0.00044 0.00000 -0.00051 -0.00043 -0.62225 D87 1.39643 -0.00014 0.00000 0.00586 0.00600 1.40243 D88 -0.21731 0.00024 0.00000 0.01601 0.01590 -0.20141 D89 -2.31838 0.00025 0.00000 0.00199 0.00187 -2.31651 D90 1.94318 0.00008 0.00000 0.00629 0.00602 1.94920 D91 -2.39622 0.00031 0.00000 0.01450 0.01464 -2.38158 D92 1.78590 0.00032 0.00000 0.00049 0.00060 1.78650 D93 -0.23573 0.00015 0.00000 0.00479 0.00476 -0.23097 D94 1.85211 0.00023 0.00000 0.01099 0.01107 1.86318 D95 -0.24896 0.00024 0.00000 -0.00303 -0.00297 -0.25192 D96 -2.27059 0.00007 0.00000 0.00127 0.00119 -2.26940 D97 0.39932 0.00029 0.00000 -0.00279 -0.00246 0.39686 D98 -1.79024 0.00040 0.00000 -0.00040 0.00011 -1.79013 D99 2.43490 0.00059 0.00000 0.00706 0.00747 2.44237 D100 0.61337 -0.00027 0.00000 0.03083 0.03033 0.64370 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.164152 0.001800 NO RMS Displacement 0.039362 0.001200 NO Predicted change in Energy=-7.868265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.186644 -7.133842 0.495280 2 8 0 -3.184843 -6.724119 -0.437767 3 8 0 0.835912 -7.015292 1.450071 4 6 0 -0.119053 -6.380574 1.028259 5 6 0 -0.473919 -4.929699 0.976218 6 6 0 -1.774326 -4.846824 0.441155 7 6 0 -2.195893 -6.232621 0.088310 8 6 0 -0.664273 -4.363466 3.059967 9 6 0 -1.392420 -5.481280 3.430021 10 6 0 -2.689715 -5.619320 2.940477 11 6 0 -3.182023 -4.618374 2.103821 12 6 0 -2.801696 -3.206399 2.386390 13 6 0 -1.341069 -3.058065 2.775332 14 1 0 0.414373 -4.311317 3.281622 15 1 0 -0.901934 -6.320059 3.943237 16 1 0 -3.229017 -6.571742 3.062897 17 1 0 -4.092479 -4.785329 1.506171 18 1 0 -3.043826 -2.541782 1.517224 19 1 0 -1.269711 -2.408318 3.692638 20 1 0 -0.789160 -2.510168 1.963842 21 1 0 -3.443528 -2.862039 3.246366 22 1 0 0.322984 -4.186840 0.879402 23 1 0 -2.218381 -3.973896 -0.041838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.243045 0.000000 3 O 2.239735 4.451425 0.000000 4 C 1.411110 3.415601 1.221781 0.000000 5 C 2.365909 3.545195 2.507966 1.494549 0.000000 6 C 2.361938 2.507249 3.540269 2.331739 1.408623 7 C 1.412943 1.223254 3.414500 2.284439 2.334777 8 C 3.811231 4.915293 3.445940 2.914417 2.167687 9 C 3.374316 4.440407 3.352440 2.863329 2.677506 10 C 3.245302 3.588630 4.074321 3.293082 3.040336 11 C 3.591173 3.300583 4.724024 3.693774 2.949956 12 C 4.648602 4.527363 5.349444 4.372240 3.221318 13 C 4.672734 5.211858 4.706932 3.947740 2.737111 14 H 4.277103 5.710502 3.292986 3.105481 2.546831 15 H 3.554112 4.956626 3.117585 3.018884 3.304467 16 H 3.328648 3.504257 4.395633 3.721313 3.826369 17 H 3.870567 2.891644 5.409705 4.308285 3.660009 18 H 5.057718 4.618855 5.921922 4.850742 3.549542 19 H 5.706188 6.273286 5.539581 4.919527 3.790723 20 H 4.867549 5.409659 4.816738 4.037871 2.632282 21 H 5.559703 5.343727 6.228145 5.324680 4.271693 22 H 3.333369 4.525215 2.930682 2.242771 1.093740 23 H 3.367229 2.941859 4.561204 3.368142 2.234534 6 7 8 9 10 6 C 0.000000 7 C 1.490856 0.000000 8 C 2.885140 3.830190 0.000000 9 C 3.079238 3.518113 1.384431 0.000000 10 C 2.771516 2.958861 2.386182 1.393443 0.000000 11 C 2.190493 2.764152 2.705228 2.388743 1.394365 12 C 2.744162 3.847881 2.522120 2.872335 2.478253 13 C 2.972500 4.246012 1.497712 2.510622 2.899335 14 H 3.625662 4.549961 1.102419 2.157623 3.385649 15 H 3.898214 4.067240 2.159840 1.098871 2.166270 16 H 3.459046 3.167099 3.384436 2.167251 1.101336 17 H 2.551837 2.775252 3.787459 3.387604 2.172675 18 H 2.843022 4.047602 3.370587 3.876414 3.409147 19 H 4.095497 5.336131 2.142295 3.086604 3.590640 20 H 2.957886 4.399225 2.156803 3.367657 3.772633 21 H 3.820316 4.784426 3.164377 3.331846 2.874787 22 H 2.241952 3.340029 2.400153 3.335242 3.921273 23 H 1.092002 2.262583 3.491162 3.874045 3.438572 11 12 13 14 15 11 C 0.000000 12 C 1.489350 0.000000 13 C 2.504915 1.518786 0.000000 14 H 3.796783 3.516445 2.215524 0.000000 15 H 3.387918 3.965822 3.492484 2.491072 0.000000 16 H 2.176622 3.459161 3.999120 4.293210 2.500732 17 H 1.101812 2.221244 3.487759 4.867096 4.298169 18 H 2.162274 1.120621 2.179166 4.266555 4.974798 19 H 3.326503 2.165687 1.126372 2.574194 3.936976 20 H 3.192165 2.171080 1.123972 2.535582 4.294880 21 H 2.111517 1.126983 2.163477 4.121292 4.347785 22 H 3.737713 3.604983 2.763649 2.407178 3.929139 23 H 2.438813 2.612585 3.089478 4.253309 4.808153 16 17 18 19 20 16 H 0.000000 17 H 2.521950 0.000000 18 H 4.320183 2.476550 0.000000 19 H 4.644303 4.289387 2.810289 0.000000 20 H 4.863868 4.037046 2.298692 1.797231 0.000000 21 H 3.720426 2.673660 1.803402 2.265061 2.968897 22 H 4.803344 4.499704 3.801110 3.689731 2.285629 23 H 4.172477 2.562615 2.272220 4.159005 2.864948 21 22 23 21 H 0.000000 22 H 4.641576 0.000000 23 H 3.680964 2.711562 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.145351 0.037869 0.231278 2 8 0 -1.915999 2.260947 0.040041 3 8 0 -1.955429 -2.189906 0.099519 4 6 0 -1.489359 -1.115571 -0.248808 5 6 0 -0.307246 -0.699361 -1.063091 6 6 0 -0.259289 0.707867 -1.022765 7 6 0 -1.450395 1.168530 -0.253539 8 6 0 1.392449 -1.373687 0.101035 9 6 0 0.901427 -0.925411 1.315364 10 6 0 0.802869 0.448795 1.523998 11 6 0 1.207779 1.296524 0.493631 12 6 0 2.387701 0.904061 -0.326077 13 6 0 2.398564 -0.575373 -0.669398 14 1 0 1.317470 -2.441559 -0.162316 15 1 0 0.434893 -1.627501 2.020299 16 1 0 0.253645 0.838263 2.395552 17 1 0 0.935819 2.364160 0.507033 18 1 0 2.454478 1.521877 -1.258621 19 1 0 3.424009 -0.992720 -0.462042 20 1 0 2.227640 -0.707137 -1.772455 21 1 0 3.303391 1.141711 0.286397 22 1 0 0.034934 -1.343518 -1.878101 23 1 0 0.240964 1.356904 -1.744546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523588 0.8602032 0.6532808 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6704659748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009900 -0.000375 0.001813 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497178590096E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 8 0.000873905 0.003387775 -0.002307174 2 8 0.005941680 0.002225114 0.002513165 3 8 -0.002357264 0.001663805 -0.003494016 4 6 -0.003097866 -0.000833337 0.004236747 5 6 -0.003038901 -0.002201648 -0.006527509 6 6 0.005403794 -0.005177530 -0.001495498 7 6 -0.001921741 -0.000533420 0.002907827 8 6 0.003993982 0.010246787 -0.000871926 9 6 0.002768117 -0.002060285 0.003753024 10 6 -0.008431532 -0.000828987 -0.007977280 11 6 -0.001975033 -0.001634083 0.003195629 12 6 -0.001496480 -0.001095773 0.000613078 13 6 0.004901664 -0.001640938 0.000751140 14 1 -0.000112277 0.000820890 0.000764352 15 1 0.000338799 -0.001289218 0.001848803 16 1 -0.000091877 0.000459796 -0.000366348 17 1 -0.000740219 0.000348345 0.001311169 18 1 0.000301355 -0.000366915 -0.000638008 19 1 0.000396557 -0.001872141 0.000151054 20 1 0.000730472 -0.000831680 0.000428503 21 1 -0.000635572 0.000776956 -0.000462141 22 1 -0.001539363 0.001175793 0.001744623 23 1 -0.000212201 -0.000739306 -0.000079213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010246787 RMS 0.002936094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007066896 RMS 0.001369418 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 24 25 26 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 --- -0.05497 -0.00143 0.00479 0.00880 0.01680 Eigenvalues --- 0.01882 0.02037 0.02313 0.02538 0.02699 Eigenvalues --- 0.02831 0.03198 0.03327 0.03726 0.03884 Eigenvalues --- 0.04357 0.04972 0.05387 0.05676 0.06292 Eigenvalues --- 0.06388 0.06791 0.07197 0.07543 0.07935 Eigenvalues --- 0.08493 0.08585 0.09241 0.10067 0.10259 Eigenvalues --- 0.11398 0.12024 0.14008 0.14102 0.15368 Eigenvalues --- 0.15884 0.18294 0.18584 0.22016 0.24587 Eigenvalues --- 0.25032 0.26905 0.29094 0.29789 0.30779 Eigenvalues --- 0.31288 0.31372 0.31442 0.31909 0.32440 Eigenvalues --- 0.32688 0.32700 0.33030 0.33140 0.34092 Eigenvalues --- 0.35132 0.35719 0.41892 0.43832 0.51856 Eigenvalues --- 0.61247 0.96402 1.012561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 R27 1 0.47589 0.44142 0.25264 0.19361 0.17458 D14 R6 D55 D30 D54 1 -0.16257 -0.13843 -0.13210 0.13203 -0.12120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00464 -0.02192 0.00305 -0.05497 2 R2 0.00284 -0.01437 0.00203 -0.00143 3 R3 -0.00029 -0.01838 -0.00123 0.00479 4 R4 0.00006 -0.02040 -0.00064 0.00880 5 R5 0.00377 -0.01724 -0.00102 0.01680 6 R6 0.06537 -0.13843 0.00055 0.01882 7 R7 -0.13664 0.44142 0.00023 0.02037 8 R8 0.01434 -0.00443 0.00092 0.02313 9 R9 0.00973 -0.02525 -0.00311 0.02538 10 R10 -0.15368 0.47589 -0.00062 0.02699 11 R11 0.01138 -0.00935 -0.00068 0.02831 12 R12 0.43211 0.25264 0.00041 0.03198 13 R13 0.04533 -0.10161 0.00027 0.03327 14 R14 0.01442 -0.00008 -0.00061 0.03726 15 R15 0.00631 -0.00171 0.00023 0.03884 16 R16 -0.03785 0.05272 -0.00098 0.04357 17 R17 -0.00214 0.00056 0.00099 0.04972 18 R18 0.04295 -0.08865 -0.00043 0.05387 19 R19 -0.01079 -0.00046 -0.00062 0.05676 20 R20 0.01634 -0.00587 -0.00033 0.06292 21 R21 0.00645 -0.00505 0.00017 0.06388 22 R22 0.00329 -0.00827 -0.00046 0.06791 23 R23 -0.00096 -0.00195 -0.00062 0.07197 24 R24 -0.00279 -0.00016 0.00013 0.07543 25 R25 -0.00223 0.00379 -0.00082 0.07935 26 R26 -0.01437 -0.00689 -0.00095 0.08493 27 R27 0.25383 0.17458 -0.00015 0.08585 28 A1 0.01236 -0.02332 0.00015 0.09241 29 A2 -0.00020 -0.00171 -0.00112 0.10067 30 A3 0.00372 -0.00470 -0.00127 0.10259 31 A4 -0.00295 0.00868 0.00052 0.11398 32 A5 -0.00917 0.01380 0.00162 0.12024 33 A6 0.06197 -0.06242 -0.00024 0.14008 34 A7 -0.02602 0.03927 0.00062 0.14102 35 A8 0.00384 -0.00806 -0.00024 0.15368 36 A9 -0.04640 0.01883 -0.00043 0.15884 37 A10 0.08659 -0.06526 0.00016 0.18294 38 A11 -0.00723 0.01495 0.00082 0.18584 39 A12 -0.01150 -0.01253 0.00162 0.22016 40 A13 -0.04549 0.01911 -0.00214 0.24587 41 A14 0.08895 0.01362 -0.00058 0.25032 42 A15 -0.02373 0.00162 0.00376 0.26905 43 A16 0.09257 -0.07440 0.00083 0.29094 44 A17 -0.00083 -0.00546 0.00110 0.29789 45 A18 0.00045 -0.00349 -0.00015 0.30779 46 A19 0.08125 -0.03228 0.00082 0.31288 47 A20 0.00045 0.00987 0.00083 0.31372 48 A21 0.03957 0.09505 0.00070 0.31442 49 A22 -0.10194 -0.01703 -0.00225 0.31909 50 A23 0.07075 -0.05711 -0.00103 0.32440 51 A24 0.06816 -0.02576 0.00022 0.32688 52 A25 0.01326 -0.06023 -0.00021 0.32700 53 A26 -0.04197 0.01451 -0.00044 0.33030 54 A27 -0.01149 0.01406 -0.00329 0.33140 55 A28 0.00163 0.01983 0.00092 0.34092 56 A29 -0.01676 0.02852 0.00947 0.35132 57 A30 -0.00389 0.00904 -0.00303 0.35719 58 A31 0.02409 -0.03869 -0.00151 0.41892 59 A32 -0.01331 0.01228 0.00300 0.43832 60 A33 0.02268 -0.05406 -0.00814 0.51856 61 A34 -0.00650 0.03997 0.00192 0.61247 62 A35 0.07710 -0.05668 0.00162 0.96402 63 A36 0.05499 -0.01978 -0.00863 1.01256 64 A37 0.01896 -0.05007 0.000001000.00000 65 A38 -0.04149 0.02008 0.000001000.00000 66 A39 -0.01495 0.01457 0.000001000.00000 67 A40 -0.00137 0.01412 0.000001000.00000 68 A41 -0.01641 0.01409 0.000001000.00000 69 A42 -0.00445 0.01744 0.000001000.00000 70 A43 0.01132 -0.01034 0.000001000.00000 71 A44 0.00449 -0.00463 0.000001000.00000 72 A45 0.00360 -0.00620 0.000001000.00000 73 A46 0.00293 -0.01263 0.000001000.00000 74 A47 -0.00928 0.01156 0.000001000.00000 75 A48 0.00046 -0.01428 0.000001000.00000 76 A49 -0.00484 0.01686 0.000001000.00000 77 A50 0.00421 -0.01428 0.000001000.00000 78 A51 0.00654 0.00280 0.000001000.00000 79 A52 0.00381 -0.00419 0.000001000.00000 80 A53 -0.05856 0.03056 0.000001000.00000 81 A54 -0.03568 0.02762 0.000001000.00000 82 A55 -0.02518 0.03292 0.000001000.00000 83 D1 0.00264 -0.02626 0.000001000.00000 84 D2 -0.01136 -0.08197 0.000001000.00000 85 D3 0.00427 -0.02770 0.000001000.00000 86 D4 0.00839 0.03431 0.000001000.00000 87 D5 0.08859 0.06326 0.000001000.00000 88 D6 0.00935 0.10175 0.000001000.00000 89 D7 0.03624 0.07175 0.000001000.00000 90 D8 0.16765 -0.03050 0.000001000.00000 91 D9 -0.00838 0.03205 0.000001000.00000 92 D10 0.01851 0.00205 0.000001000.00000 93 D11 0.14991 -0.10020 0.000001000.00000 94 D12 -0.00364 -0.07869 0.000001000.00000 95 D13 0.08872 -0.06228 0.000001000.00000 96 D14 0.18007 -0.16257 0.000001000.00000 97 D15 -0.07105 -0.01088 0.000001000.00000 98 D16 0.02132 0.00553 0.000001000.00000 99 D17 0.11266 -0.09475 0.000001000.00000 100 D18 -0.16887 0.07371 0.000001000.00000 101 D19 -0.07650 0.09012 0.000001000.00000 102 D20 0.01485 -0.01017 0.000001000.00000 103 D21 -0.04820 0.02826 0.000001000.00000 104 D22 -0.02774 0.02670 0.000001000.00000 105 D23 -0.04366 0.02053 0.000001000.00000 106 D24 -0.03190 0.01528 0.000001000.00000 107 D25 -0.01144 0.01371 0.000001000.00000 108 D26 -0.02736 0.00755 0.000001000.00000 109 D27 -0.05140 0.01203 0.000001000.00000 110 D28 -0.03095 0.01047 0.000001000.00000 111 D29 -0.04686 0.00430 0.000001000.00000 112 D30 -0.04254 0.13203 0.000001000.00000 113 D31 0.13759 -0.02954 0.000001000.00000 114 D32 -0.00321 0.03138 0.000001000.00000 115 D33 0.00197 0.10935 0.000001000.00000 116 D34 0.04740 -0.00847 0.000001000.00000 117 D35 -0.02208 0.03647 0.000001000.00000 118 D36 -0.01691 0.11444 0.000001000.00000 119 D37 -0.18348 0.11563 0.000001000.00000 120 D38 -0.17830 0.19361 0.000001000.00000 121 D39 -0.13287 0.07578 0.000001000.00000 122 D40 -0.00397 0.00108 0.000001000.00000 123 D41 -0.02042 0.00709 0.000001000.00000 124 D42 -0.01026 0.01102 0.000001000.00000 125 D43 0.01983 0.01961 0.000001000.00000 126 D44 0.00338 0.02562 0.000001000.00000 127 D45 0.01354 0.02955 0.000001000.00000 128 D46 0.01011 0.01398 0.000001000.00000 129 D47 -0.00634 0.01999 0.000001000.00000 130 D48 0.00382 0.02392 0.000001000.00000 131 D49 -0.06408 0.09465 0.000001000.00000 132 D50 -0.06311 0.08061 0.000001000.00000 133 D51 -0.07146 0.09384 0.000001000.00000 134 D52 0.03036 -0.05771 0.000001000.00000 135 D53 0.05343 -0.06861 0.000001000.00000 136 D54 0.14736 -0.12120 0.000001000.00000 137 D55 0.17043 -0.13210 0.000001000.00000 138 D56 -0.02561 0.04454 0.000001000.00000 139 D57 -0.00254 0.03364 0.000001000.00000 140 D58 -0.06034 0.02810 0.000001000.00000 141 D59 -0.06077 0.00733 0.000001000.00000 142 D60 -0.05860 0.00351 0.000001000.00000 143 D61 -0.17891 0.10908 0.000001000.00000 144 D62 -0.17934 0.08831 0.000001000.00000 145 D63 -0.17717 0.08449 0.000001000.00000 146 D64 -0.01025 -0.04949 0.000001000.00000 147 D65 -0.01068 -0.07026 0.000001000.00000 148 D66 -0.00851 -0.07408 0.000001000.00000 149 D67 0.01604 0.02479 0.000001000.00000 150 D68 0.03183 0.01892 0.000001000.00000 151 D69 -0.00387 0.03034 0.000001000.00000 152 D70 0.01192 0.02447 0.000001000.00000 153 D71 -0.03818 0.02438 0.000001000.00000 154 D72 -0.13630 0.07511 0.000001000.00000 155 D73 0.02942 -0.06752 0.000001000.00000 156 D74 -0.05743 0.04111 0.000001000.00000 157 D75 -0.15556 0.09184 0.000001000.00000 158 D76 0.01017 -0.05079 0.000001000.00000 159 D77 -0.03890 0.06214 0.000001000.00000 160 D78 -0.02325 0.05260 0.000001000.00000 161 D79 -0.02243 -0.00997 0.000001000.00000 162 D80 -0.03236 0.00808 0.000001000.00000 163 D81 -0.02467 -0.00381 0.000001000.00000 164 D82 0.08977 -0.08273 0.000001000.00000 165 D83 0.07984 -0.06469 0.000001000.00000 166 D84 0.08753 -0.07658 0.000001000.00000 167 D85 -0.07311 0.05519 0.000001000.00000 168 D86 -0.08304 0.07324 0.000001000.00000 169 D87 -0.07535 0.06135 0.000001000.00000 170 D88 0.05805 -0.00696 0.000001000.00000 171 D89 0.06062 0.01381 0.000001000.00000 172 D90 0.05010 0.02526 0.000001000.00000 173 D91 0.07269 -0.03685 0.000001000.00000 174 D92 0.07525 -0.01608 0.000001000.00000 175 D93 0.06473 -0.00463 0.000001000.00000 176 D94 0.06447 -0.01529 0.000001000.00000 177 D95 0.06704 0.00548 0.000001000.00000 178 D96 0.05652 0.01693 0.000001000.00000 179 D97 0.04748 0.03834 0.000001000.00000 180 D98 0.05805 0.01008 0.000001000.00000 181 D99 0.04768 0.02776 0.000001000.00000 182 D100 -0.15704 0.05493 0.000001000.00000 RFO step: Lambda0=1.685561065D-04 Lambda=-3.48844675D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.06625792 RMS(Int)= 0.00391546 Iteration 2 RMS(Cart)= 0.00440803 RMS(Int)= 0.00127825 Iteration 3 RMS(Cart)= 0.00001459 RMS(Int)= 0.00127817 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66661 -0.00340 0.00000 -0.01269 -0.01181 2.65480 R2 2.67008 -0.00388 0.00000 -0.01493 -0.01503 2.65504 R3 2.31161 -0.00678 0.00000 -0.01430 -0.01430 2.29731 R4 2.30883 -0.00391 0.00000 -0.00576 -0.00576 2.30307 R5 2.82429 -0.00254 0.00000 -0.01145 -0.01073 2.81356 R6 2.66191 -0.00375 0.00000 -0.00421 -0.00564 2.65627 R7 4.09633 0.00245 0.00000 -0.01808 -0.01971 4.07662 R8 2.06687 -0.00019 0.00000 0.00179 0.00259 2.06946 R9 2.81731 -0.00415 0.00000 -0.02108 -0.02218 2.79513 R10 4.13943 0.00263 0.00000 -0.00278 -0.00461 4.13482 R11 2.06359 -0.00047 0.00000 -0.00205 -0.00205 2.06153 R12 5.98495 -0.00044 0.00000 0.17402 0.17571 6.16066 R13 2.61619 0.00565 0.00000 0.04714 0.04664 2.66284 R14 2.83026 -0.00446 0.00000 -0.04524 -0.04659 2.78367 R15 2.08327 0.00008 0.00000 0.00138 0.00138 2.08464 R16 2.63323 0.00707 0.00000 0.02341 0.02394 2.65716 R17 2.07656 0.00200 0.00000 0.00989 0.00989 2.08645 R18 2.63497 -0.00332 0.00000 -0.02739 -0.02774 2.60722 R19 2.08122 -0.00074 0.00000 -0.00182 -0.00233 2.07889 R20 2.81446 0.00098 0.00000 0.00811 0.00793 2.82240 R21 2.08212 -0.00015 0.00000 0.00000 0.00000 2.08212 R22 2.87009 0.00386 0.00000 0.02288 0.02322 2.89331 R23 2.11767 0.00021 0.00000 0.00462 0.00462 2.12229 R24 2.12969 0.00025 0.00000 0.00312 0.00312 2.13281 R25 2.12853 -0.00093 0.00000 -0.00769 -0.00769 2.12084 R26 2.12400 -0.00067 0.00000 -0.00593 -0.00577 2.11823 R27 4.31921 -0.00156 0.00000 -0.08175 -0.07944 4.23978 A1 1.88463 -0.00046 0.00000 0.00099 -0.00129 1.88334 A2 2.03133 -0.00090 0.00000 0.00077 -0.00109 2.03024 A3 1.90226 0.00044 0.00000 0.00287 0.00001 1.90227 A4 2.34890 0.00052 0.00000 0.00068 -0.00119 2.34771 A5 1.86454 -0.00092 0.00000 -0.00756 -0.00786 1.85668 A6 1.81415 0.00074 0.00000 -0.01946 -0.01866 1.79549 A7 2.08223 0.00059 0.00000 0.02304 0.02396 2.10618 A8 1.84284 0.00100 0.00000 0.05196 0.05196 1.89480 A9 2.21311 0.00028 0.00000 -0.01950 -0.01983 2.19328 A10 1.54245 -0.00137 0.00000 -0.02372 -0.02408 1.51837 A11 1.87157 0.00059 0.00000 0.00444 0.00417 1.87574 A12 1.88713 0.00081 0.00000 -0.03738 -0.03750 1.84963 A13 2.20240 -0.00062 0.00000 -0.01814 -0.01824 2.18416 A14 1.66581 -0.00046 0.00000 0.04559 0.04613 1.71194 A15 2.12161 -0.00016 0.00000 -0.01247 -0.01386 2.10775 A16 1.56182 0.00001 0.00000 0.04877 0.04843 1.61026 A17 2.03204 -0.00072 0.00000 -0.00438 -0.00299 2.02905 A18 1.89942 0.00037 0.00000 0.00235 0.00116 1.90057 A19 1.46478 0.00148 0.00000 0.07312 0.07332 1.53810 A20 2.35163 0.00037 0.00000 0.00194 0.00171 2.35334 A21 1.66813 -0.00106 0.00000 -0.02555 -0.02492 1.64320 A22 1.54028 0.00087 0.00000 -0.03721 -0.03798 1.50229 A23 1.66315 -0.00105 0.00000 -0.00334 -0.00223 1.66092 A24 1.65557 0.00005 0.00000 0.00812 0.00565 1.66122 A25 1.69080 0.00121 0.00000 0.00512 0.00519 1.69599 A26 2.11399 -0.00024 0.00000 -0.01476 -0.01563 2.09836 A27 2.09331 0.00029 0.00000 0.01544 0.01560 2.10891 A28 2.02542 -0.00010 0.00000 -0.00402 -0.00295 2.02247 A29 2.06660 -0.00098 0.00000 0.00001 -0.00160 2.06501 A30 2.10179 0.00083 0.00000 0.00345 0.00408 2.10586 A31 2.09904 0.00011 0.00000 -0.00090 -0.00011 2.09894 A32 2.05827 -0.00021 0.00000 -0.00072 -0.00132 2.05695 A33 2.09730 -0.00011 0.00000 -0.00096 -0.00156 2.09574 A34 2.11133 0.00042 0.00000 -0.00286 -0.00208 2.10925 A35 1.72509 0.00002 0.00000 0.03608 0.03715 1.76223 A36 1.64965 -0.00085 0.00000 -0.05130 -0.05367 1.59598 A37 1.67449 0.00090 0.00000 0.04229 0.04281 1.71729 A38 2.06753 0.00030 0.00000 0.02009 0.01992 2.08745 A39 2.10417 -0.00068 0.00000 -0.02273 -0.02419 2.07998 A40 2.04607 0.00035 0.00000 -0.00841 -0.00662 2.03945 A41 1.96792 0.00079 0.00000 0.01919 0.01339 1.98131 A42 1.93900 -0.00024 0.00000 -0.01745 -0.01592 1.92308 A43 1.86401 -0.00035 0.00000 0.01084 0.01240 1.87641 A44 1.92676 -0.00066 0.00000 -0.01432 -0.01224 1.91452 A45 1.89911 0.00044 0.00000 0.01393 0.01491 1.91402 A46 1.86249 0.00001 0.00000 -0.01223 -0.01296 1.84953 A47 1.98027 0.00037 0.00000 0.00711 0.00422 1.98449 A48 1.89587 -0.00106 0.00000 -0.01958 -0.01776 1.87811 A49 1.91792 0.00030 0.00000 -0.02972 -0.03141 1.88651 A50 1.90268 0.00069 0.00000 0.01207 0.01179 1.91446 A51 1.91235 -0.00058 0.00000 0.01307 0.01550 1.92785 A52 1.85009 0.00028 0.00000 0.01793 0.01809 1.86818 A53 1.20603 -0.00084 0.00000 -0.00873 -0.00973 1.19629 A54 1.79660 -0.00016 0.00000 -0.01565 -0.02155 1.77505 A55 1.67268 0.00066 0.00000 0.08244 0.07952 1.75221 D1 3.12198 0.00079 0.00000 -0.00766 -0.00792 3.11406 D2 0.01475 -0.00071 0.00000 -0.11324 -0.11296 -0.09821 D3 3.10449 -0.00032 0.00000 0.11009 0.10998 -3.06872 D4 -0.04960 0.00067 0.00000 0.10340 0.10342 0.05382 D5 -1.55163 -0.00072 0.00000 0.11779 0.11833 -1.43330 D6 0.02741 0.00045 0.00000 0.07952 0.07882 0.10623 D7 1.97114 0.00153 0.00000 0.12625 0.12567 2.09682 D8 -2.63519 0.00051 0.00000 0.09371 0.09276 -2.54244 D9 -3.07095 -0.00138 0.00000 -0.05330 -0.05329 -3.12424 D10 -1.12721 -0.00031 0.00000 -0.00658 -0.00644 -1.13365 D11 0.54963 -0.00132 0.00000 -0.03912 -0.03935 0.51028 D12 -0.05598 -0.00004 0.00000 -0.01537 -0.01475 -0.07074 D13 1.72234 -0.00001 0.00000 0.02307 0.02370 1.74605 D14 -2.76026 0.00037 0.00000 0.04823 0.04837 -2.71189 D15 -1.97981 -0.00092 0.00000 -0.01253 -0.01258 -1.99239 D16 -0.20148 -0.00089 0.00000 0.02591 0.02588 -0.17560 D17 1.59910 -0.00051 0.00000 0.05106 0.05055 1.64965 D18 2.55977 -0.00004 0.00000 -0.01525 -0.01362 2.54615 D19 -1.94509 0.00000 0.00000 0.02319 0.02484 -1.92025 D20 -0.14451 0.00037 0.00000 0.04834 0.04951 -0.09500 D21 -0.77492 0.00028 0.00000 -0.04171 -0.04108 -0.81600 D22 -2.90293 0.00069 0.00000 -0.02749 -0.02575 -2.92868 D23 1.33805 0.00060 0.00000 -0.02565 -0.02461 1.31344 D24 1.18457 -0.00005 0.00000 -0.03805 -0.03791 1.14666 D25 -0.94344 0.00035 0.00000 -0.02383 -0.02258 -0.96602 D26 -2.98565 0.00026 0.00000 -0.02199 -0.02144 -3.00708 D27 -2.86637 -0.00003 0.00000 -0.05705 -0.05801 -2.92437 D28 1.28881 0.00037 0.00000 -0.04283 -0.04267 1.24613 D29 -0.75340 0.00028 0.00000 -0.04098 -0.04153 -0.79493 D30 -2.64170 0.00052 0.00000 0.09236 0.09453 -2.54717 D31 1.08338 0.00092 0.00000 0.10227 0.10400 1.18738 D32 0.06715 -0.00034 0.00000 -0.05334 -0.05376 0.01339 D33 -3.09019 0.00090 0.00000 -0.06184 -0.06212 3.13088 D34 1.51538 0.00150 0.00000 0.01099 0.01066 1.52604 D35 -1.86842 -0.00117 0.00000 -0.03112 -0.03183 -1.90025 D36 1.25742 0.00007 0.00000 -0.03961 -0.04018 1.21724 D37 2.79599 -0.00088 0.00000 -0.11537 -0.11519 2.68080 D38 -0.36135 0.00036 0.00000 -0.12386 -0.12354 -0.48489 D39 -2.03897 0.00096 0.00000 -0.05103 -0.05077 -2.08973 D40 -0.81527 -0.00117 0.00000 -0.02967 -0.02915 -0.84443 D41 1.27460 -0.00104 0.00000 -0.01403 -0.01512 1.25947 D42 -2.94883 -0.00069 0.00000 -0.02465 -0.02560 -2.97443 D43 1.10705 -0.00053 0.00000 -0.01569 -0.01657 1.09047 D44 -3.08627 -0.00040 0.00000 -0.00005 -0.00254 -3.08881 D45 -1.02651 -0.00006 0.00000 -0.01067 -0.01302 -1.03953 D46 -3.05272 -0.00071 0.00000 -0.02084 -0.01922 -3.07193 D47 -0.96285 -0.00058 0.00000 -0.00520 -0.00519 -0.96803 D48 1.09691 -0.00023 0.00000 -0.01582 -0.01566 1.08125 D49 1.78348 0.00033 0.00000 -0.03585 -0.03824 1.74524 D50 -2.47407 -0.00024 0.00000 -0.03432 -0.03591 -2.50998 D51 -0.12146 0.00017 0.00000 -0.03774 -0.03723 -0.15870 D52 -1.18975 0.00118 0.00000 0.00765 0.00886 -1.18089 D53 1.76259 0.00094 0.00000 0.02277 0.02355 1.78614 D54 0.53692 0.00053 0.00000 0.01238 0.01122 0.54814 D55 -2.79392 0.00029 0.00000 0.02750 0.02592 -2.76801 D56 -2.95383 0.00034 0.00000 0.00047 0.00084 -2.95299 D57 -0.00149 0.00010 0.00000 0.01559 0.01553 0.01404 D58 1.32666 -0.00118 0.00000 -0.12230 -0.12084 1.20582 D59 -2.83761 -0.00081 0.00000 -0.11621 -0.11576 -2.95337 D60 -0.82089 -0.00091 0.00000 -0.12202 -0.12044 -0.94132 D61 -0.40424 0.00008 0.00000 -0.12072 -0.11880 -0.52305 D62 1.71468 0.00045 0.00000 -0.11463 -0.11373 1.60095 D63 -2.55179 0.00035 0.00000 -0.12044 -0.11840 -2.67019 D64 3.07363 0.00019 0.00000 -0.11307 -0.11263 2.96100 D65 -1.09064 0.00055 0.00000 -0.10698 -0.10755 -1.19819 D66 0.92608 0.00045 0.00000 -0.11280 -0.11223 0.81385 D67 -0.00129 -0.00070 0.00000 0.04521 0.04456 0.04327 D68 2.94926 -0.00012 0.00000 0.01856 0.01750 2.96676 D69 -2.95394 -0.00054 0.00000 0.02963 0.02946 -2.92448 D70 -0.00339 0.00004 0.00000 0.00298 0.00240 -0.00099 D71 1.10349 0.00007 0.00000 -0.02142 -0.02181 1.08168 D72 -0.64320 0.00097 0.00000 0.01240 0.01401 -0.62919 D73 2.88942 0.00097 0.00000 0.04566 0.04528 2.93470 D74 -1.84545 -0.00045 0.00000 0.00523 0.00541 -1.84004 D75 2.69104 0.00045 0.00000 0.03905 0.04124 2.73228 D76 -0.05952 0.00044 0.00000 0.07231 0.07250 0.01299 D77 -1.81454 0.00041 0.00000 0.02322 0.02235 -1.79218 D78 1.13013 0.00094 0.00000 -0.00400 -0.00545 1.12468 D79 -1.06684 0.00086 0.00000 -0.13442 -0.13422 -1.20106 D80 1.10664 0.00040 0.00000 -0.15235 -0.15265 0.95399 D81 3.13132 0.00009 0.00000 -0.16984 -0.16938 2.96194 D82 0.72391 0.00046 0.00000 -0.11807 -0.11880 0.60512 D83 2.89739 0.00000 0.00000 -0.13601 -0.13723 2.76016 D84 -1.36112 -0.00031 0.00000 -0.15350 -0.15395 -1.51507 D85 -2.79573 0.00024 0.00000 -0.15373 -0.15348 -2.94921 D86 -0.62225 -0.00023 0.00000 -0.17166 -0.17191 -0.79416 D87 1.40243 -0.00054 0.00000 -0.18915 -0.18863 1.21379 D88 -0.20141 -0.00005 0.00000 0.16789 0.16828 -0.03313 D89 -2.31651 0.00056 0.00000 0.17952 0.17971 -2.13680 D90 1.94920 0.00017 0.00000 0.14410 0.14201 2.09120 D91 -2.38158 0.00019 0.00000 0.18758 0.18872 -2.19285 D92 1.78650 0.00080 0.00000 0.19921 0.20016 1.98666 D93 -0.23097 0.00040 0.00000 0.16379 0.16245 -0.06852 D94 1.86318 0.00029 0.00000 0.20233 0.20271 2.06589 D95 -0.25192 0.00090 0.00000 0.21396 0.21415 -0.03778 D96 -2.26940 0.00050 0.00000 0.17854 0.17644 -2.09296 D97 0.39686 0.00106 0.00000 0.13265 0.13056 0.52742 D98 -1.79013 0.00078 0.00000 0.13511 0.13633 -1.65380 D99 2.44237 0.00011 0.00000 0.10440 0.10361 2.54597 D100 0.64370 0.00035 0.00000 -0.15427 -0.15566 0.48804 Item Value Threshold Converged? Maximum Force 0.007067 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.319989 0.001800 NO RMS Displacement 0.066732 0.001200 NO Predicted change in Energy=-3.316757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.133707 -7.106479 0.398051 2 8 0 -3.176699 -6.771629 -0.424837 3 8 0 0.845518 -6.944493 1.414845 4 6 0 -0.140600 -6.340150 1.030596 5 6 0 -0.530833 -4.904227 0.979770 6 6 0 -1.826703 -4.864607 0.436655 7 6 0 -2.194371 -6.247897 0.063662 8 6 0 -0.643204 -4.362575 3.064892 9 6 0 -1.389234 -5.494309 3.449882 10 6 0 -2.711563 -5.610823 2.986179 11 6 0 -3.185147 -4.632681 2.136189 12 6 0 -2.758298 -3.214931 2.332323 13 6 0 -1.317735 -3.074011 2.831424 14 1 0 0.442643 -4.310613 3.252423 15 1 0 -0.901068 -6.344057 3.958471 16 1 0 -3.264730 -6.551088 3.128062 17 1 0 -4.136505 -4.797079 1.605266 18 1 0 -2.886707 -2.636099 1.378517 19 1 0 -1.306601 -2.504832 3.798623 20 1 0 -0.704705 -2.488046 2.098421 21 1 0 -3.465740 -2.747229 3.077035 22 1 0 0.228782 -4.122132 0.876917 23 1 0 -2.263435 -4.011379 -0.084273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.227798 0.000000 3 O 2.231018 4.426346 0.000000 4 C 1.404861 3.394460 1.218731 0.000000 5 C 2.356218 3.529974 2.499263 1.488871 0.000000 6 C 2.346854 2.490259 3.524705 2.317960 1.405640 7 C 1.404987 1.215687 3.398804 2.271883 2.326383 8 C 3.857673 4.939671 3.406648 2.881280 2.157255 9 C 3.460933 4.454214 3.352391 2.850873 2.680765 10 C 3.380092 3.633023 4.111033 3.311507 3.046397 11 C 3.653656 3.336768 4.702241 3.661565 2.907994 12 C 4.639488 4.519634 5.266772 4.279466 3.105595 13 C 4.713382 5.266058 4.654782 3.911048 2.719840 14 H 4.295251 5.716509 3.236715 3.065242 2.542634 15 H 3.648561 4.957288 3.143425 3.025026 3.329091 16 H 3.507517 3.560825 4.470349 3.768826 3.847272 17 H 3.975864 2.990216 5.428462 4.321872 3.661092 18 H 4.900880 4.520928 5.700271 4.624084 3.294473 19 H 5.724416 6.288119 5.479472 4.871468 3.782175 20 H 4.940164 5.552177 4.767640 4.036975 2.668248 21 H 5.623023 5.342513 6.242343 5.305992 4.202956 22 H 3.315421 4.506850 2.938613 2.253810 1.095111 23 H 3.329950 2.927288 4.529470 3.342535 2.220648 6 7 8 9 10 6 C 0.000000 7 C 1.479119 0.000000 8 C 2.925805 3.868842 0.000000 9 C 3.109251 3.561267 1.409113 0.000000 10 C 2.799980 3.035533 2.417111 1.406111 0.000000 11 C 2.188053 2.808189 2.719729 2.386104 1.379683 12 C 2.680086 3.829323 2.515426 2.884239 2.483950 13 C 3.033184 4.301459 1.473057 2.499089 2.898641 14 H 3.658605 4.568929 1.103146 2.189955 3.422053 15 H 3.930491 4.105048 2.188892 1.104102 2.181943 16 H 3.486518 3.260083 3.415550 2.176657 1.100102 17 H 2.589478 2.872856 3.810834 3.381750 2.144659 18 H 2.641394 3.905542 3.295131 3.834363 3.385888 19 H 4.140275 5.361773 2.104678 3.010884 3.504449 20 H 3.109404 4.527232 2.109907 3.366399 3.816717 21 H 3.760497 4.790769 3.252107 3.463717 2.962635 22 H 2.229377 3.324445 2.367574 3.334815 3.912903 23 H 1.090917 2.242469 3.558895 3.931102 3.490948 11 12 13 14 15 11 C 0.000000 12 C 1.493547 0.000000 13 C 2.529829 1.531073 0.000000 14 H 3.809274 3.506156 2.192113 0.000000 15 H 3.386228 3.985611 3.483827 2.537510 0.000000 16 H 2.161117 3.466931 3.996104 4.333568 2.513830 17 H 1.101811 2.220644 3.523903 4.890642 4.289379 18 H 2.156264 1.123068 2.182746 4.171342 4.934357 19 H 3.289433 2.182132 1.122303 2.572749 3.863892 20 H 3.279250 2.190963 1.120917 2.443334 4.285693 21 H 2.125759 1.128634 2.186558 4.213121 4.504625 22 H 3.674417 3.444397 2.703770 2.392548 3.963519 23 H 2.483148 2.592134 3.205355 4.306500 4.862223 16 17 18 19 20 16 H 0.000000 17 H 2.481016 0.000000 18 H 4.304758 2.506641 0.000000 19 H 4.544899 4.251302 2.893247 0.000000 20 H 4.911435 4.165584 2.302459 1.803676 0.000000 21 H 3.809507 2.611114 1.797941 2.289394 2.940778 22 H 4.813741 4.476805 3.488004 3.675518 2.243593 23 H 4.215662 2.642018 2.102289 4.273418 3.084532 21 22 23 21 H 0.000000 22 H 4.514462 0.000000 23 H 3.610745 2.673444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.189344 -0.049163 0.169602 2 8 0 -2.029091 2.171233 0.084494 3 8 0 -1.837421 -2.250951 0.093961 4 6 0 -1.412386 -1.152798 -0.220220 5 6 0 -0.263937 -0.672556 -1.037026 6 6 0 -0.307793 0.731787 -0.995561 7 6 0 -1.524006 1.116187 -0.246658 8 6 0 1.445199 -1.340104 0.097427 9 6 0 0.959130 -0.884358 1.339052 10 6 0 0.849094 0.502392 1.543903 11 6 0 1.175520 1.336887 0.494813 12 6 0 2.298635 0.969194 -0.418476 13 6 0 2.425551 -0.538205 -0.654746 14 1 0 1.384198 -2.406956 -0.176505 15 1 0 0.520232 -1.590636 2.065401 16 1 0 0.323553 0.888866 2.429718 17 1 0 0.914229 2.405451 0.557149 18 1 0 2.186886 1.498459 -1.402687 19 1 0 3.449825 -0.883408 -0.352652 20 1 0 2.306936 -0.775419 -1.743835 21 1 0 3.251806 1.363418 0.039637 22 1 0 0.123083 -1.275107 -1.865528 23 1 0 0.116060 1.395839 -1.750202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540536 0.8564604 0.6528173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5979533088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.001845 -0.004546 -0.019424 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480555128046E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 8 0.000509289 -0.006808968 0.004166230 2 8 -0.009100253 -0.005033830 -0.006493198 3 8 0.002793216 -0.002834923 0.003465606 4 6 0.007333072 0.001984365 -0.008100684 5 6 0.000276316 0.002607441 0.000309848 6 6 0.002922818 0.004681972 -0.000929752 7 6 0.000502011 0.001632100 0.005027714 8 6 -0.007007657 -0.028828852 0.006982253 9 6 0.005755500 0.011746954 -0.004173296 10 6 0.016516202 -0.008612689 0.003708931 11 6 -0.006820218 0.013856841 -0.003443564 12 6 0.001649093 0.002321865 0.001248064 13 6 -0.009299065 0.006246807 -0.004367710 14 1 -0.000982999 -0.002319246 0.001863116 15 1 -0.001273487 0.002969876 -0.000784623 16 1 -0.000109290 -0.000298934 0.001354102 17 1 -0.000070864 0.001679677 -0.002073194 18 1 0.000017077 0.000249393 0.000895078 19 1 -0.001521188 0.002083446 0.001254244 20 1 -0.001655705 0.004161810 -0.001338277 21 1 0.002328177 -0.001105399 -0.000234669 22 1 -0.000126943 -0.000980827 0.001081354 23 1 -0.002635103 0.000601121 0.000582426 ------------------------------------------------------------------- Cartesian Forces: Max 0.028828852 RMS 0.005888058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017966558 RMS 0.002720237 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 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 --- -0.05487 -0.00132 0.00540 0.01025 0.01754 Eigenvalues --- 0.01874 0.02023 0.02366 0.02621 0.02738 Eigenvalues --- 0.02913 0.03206 0.03358 0.03747 0.03857 Eigenvalues --- 0.04349 0.05015 0.05348 0.05598 0.06264 Eigenvalues --- 0.06319 0.06698 0.07136 0.07433 0.07874 Eigenvalues --- 0.08387 0.08725 0.09208 0.10100 0.10366 Eigenvalues --- 0.11403 0.12070 0.13985 0.14123 0.15368 Eigenvalues --- 0.15931 0.18324 0.18656 0.21973 0.24504 Eigenvalues --- 0.24969 0.26844 0.29132 0.29913 0.30751 Eigenvalues --- 0.31296 0.31374 0.31444 0.31945 0.32577 Eigenvalues --- 0.32690 0.32714 0.33026 0.33108 0.34094 Eigenvalues --- 0.35676 0.35959 0.41880 0.43794 0.51949 Eigenvalues --- 0.61265 0.96415 1.013871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 R27 1 0.47588 0.44180 0.25374 0.19296 0.17275 D14 R6 D55 D30 D54 1 -0.16221 -0.13919 -0.13190 0.12984 -0.12111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00601 -0.02189 0.00006 -0.05487 2 R2 0.00341 -0.01474 0.00183 -0.00132 3 R3 0.00168 -0.01884 -0.00236 0.00540 4 R4 0.00076 -0.02057 0.00344 0.01025 5 R5 0.00736 -0.01765 0.00240 0.01754 6 R6 0.07223 -0.13919 0.00049 0.01874 7 R7 -0.18242 0.44180 0.00081 0.02023 8 R8 0.01302 -0.00364 0.00088 0.02366 9 R9 0.01365 -0.02544 0.00234 0.02621 10 R10 -0.20394 0.47588 -0.00033 0.02738 11 R11 0.01344 -0.00951 0.00215 0.02913 12 R12 0.37928 0.25374 -0.00067 0.03206 13 R13 0.04312 -0.09940 0.00010 0.03358 14 R14 0.02238 -0.00174 0.00080 0.03747 15 R15 0.00698 -0.00166 -0.00101 0.03857 16 R16 -0.04201 0.05312 0.00135 0.04349 17 R17 -0.00404 0.00089 -0.00005 0.05015 18 R18 0.05564 -0.09143 0.00134 0.05348 19 R19 -0.00970 -0.00065 0.00150 0.05598 20 R20 0.01882 -0.00679 0.00106 0.06264 21 R21 0.00740 -0.00522 0.00089 0.06319 22 R22 0.00023 -0.00727 0.00223 0.06698 23 R23 -0.00173 -0.00188 0.00064 0.07136 24 R24 -0.00378 0.00008 0.00016 0.07433 25 R25 -0.00147 0.00345 -0.00017 0.07874 26 R26 -0.01085 -0.00732 0.00086 0.08387 27 R27 0.24959 0.17275 0.00152 0.08725 28 A1 0.01355 -0.02516 -0.00492 0.09208 29 A2 -0.00056 -0.00322 0.00083 0.10100 30 A3 0.00408 -0.00872 -0.00090 0.10366 31 A4 -0.00346 0.00733 0.00404 0.11403 32 A5 -0.00933 0.01213 0.00089 0.12070 33 A6 0.06653 -0.06204 0.00088 0.13985 34 A7 -0.02836 0.04114 -0.00018 0.14123 35 A8 -0.00138 -0.00825 0.00006 0.15368 36 A9 -0.05177 0.01971 0.00040 0.15931 37 A10 0.09830 -0.06388 0.00041 0.18324 38 A11 -0.00908 0.01524 0.00503 0.18656 39 A12 -0.00120 -0.01286 0.00208 0.21973 40 A13 -0.04934 0.02063 0.00435 0.24504 41 A14 0.08820 0.01368 -0.00242 0.24969 42 A15 -0.03260 0.00489 0.00571 0.26844 43 A16 0.09103 -0.07451 -0.00217 0.29132 44 A17 -0.00011 -0.00461 -0.00004 0.29913 45 A18 0.00140 -0.00498 -0.00051 0.30751 46 A19 0.07861 -0.03367 -0.00255 0.31296 47 A20 -0.00115 0.01100 -0.00129 0.31374 48 A21 0.04066 0.09477 -0.00133 0.31444 49 A22 -0.09926 -0.01489 0.00247 0.31945 50 A23 0.07343 -0.05633 0.00137 0.32577 51 A24 0.06885 -0.02639 -0.00161 0.32690 52 A25 0.02496 -0.06124 -0.00013 0.32714 53 A26 -0.04413 0.01613 0.00024 0.33026 54 A27 -0.01520 0.01480 0.00337 0.33108 55 A28 0.00094 0.01924 -0.00035 0.34094 56 A29 -0.01941 0.02926 -0.01631 0.35676 57 A30 -0.00416 0.00881 0.02354 0.35959 58 A31 0.02769 -0.03913 -0.00168 0.41880 59 A32 -0.01246 0.01097 -0.00180 0.43794 60 A33 0.02500 -0.05349 0.00878 0.51949 61 A34 -0.00663 0.04026 0.00036 0.61265 62 A35 0.07012 -0.05612 -0.00459 0.96415 63 A36 0.06486 -0.02081 0.01406 1.01387 64 A37 0.02470 -0.05016 0.000001000.00000 65 A38 -0.04553 0.01885 0.000001000.00000 66 A39 -0.01808 0.01694 0.000001000.00000 67 A40 -0.00244 0.01709 0.000001000.00000 68 A41 -0.01828 0.01336 0.000001000.00000 69 A42 -0.00381 0.01806 0.000001000.00000 70 A43 0.01043 -0.01074 0.000001000.00000 71 A44 0.00596 -0.00389 0.000001000.00000 72 A45 0.00162 -0.00624 0.000001000.00000 73 A46 0.00581 -0.01262 0.000001000.00000 74 A47 -0.01468 0.01328 0.000001000.00000 75 A48 0.00558 -0.01437 0.000001000.00000 76 A49 -0.00087 0.01439 0.000001000.00000 77 A50 0.00291 -0.01397 0.000001000.00000 78 A51 0.00699 0.00311 0.000001000.00000 79 A52 0.00083 -0.00349 0.000001000.00000 80 A53 -0.06635 0.03028 0.000001000.00000 81 A54 -0.04229 0.02825 0.000001000.00000 82 A55 -0.04598 0.03540 0.000001000.00000 83 D1 0.00477 -0.02721 0.000001000.00000 84 D2 0.00526 -0.08160 0.000001000.00000 85 D3 -0.01150 -0.02834 0.000001000.00000 86 D4 -0.00544 0.03365 0.000001000.00000 87 D5 0.07253 0.06076 0.000001000.00000 88 D6 -0.00519 0.10352 0.000001000.00000 89 D7 0.01792 0.07269 0.000001000.00000 90 D8 0.16827 -0.03031 0.000001000.00000 91 D9 -0.00430 0.03426 0.000001000.00000 92 D10 0.01881 0.00344 0.000001000.00000 93 D11 0.16916 -0.09957 0.000001000.00000 94 D12 0.00165 -0.07976 0.000001000.00000 95 D13 0.09596 -0.06393 0.000001000.00000 96 D14 0.19092 -0.16221 0.000001000.00000 97 D15 -0.06934 -0.01100 0.000001000.00000 98 D16 0.02497 0.00483 0.000001000.00000 99 D17 0.11993 -0.09345 0.000001000.00000 100 D18 -0.17349 0.07039 0.000001000.00000 101 D19 -0.07918 0.08622 0.000001000.00000 102 D20 0.01578 -0.01206 0.000001000.00000 103 D21 -0.05554 0.03256 0.000001000.00000 104 D22 -0.03346 0.02941 0.000001000.00000 105 D23 -0.05145 0.02484 0.000001000.00000 106 D24 -0.03610 0.01460 0.000001000.00000 107 D25 -0.01402 0.01145 0.000001000.00000 108 D26 -0.03201 0.00688 0.000001000.00000 109 D27 -0.05446 0.00991 0.000001000.00000 110 D28 -0.03238 0.00676 0.000001000.00000 111 D29 -0.05037 0.00219 0.000001000.00000 112 D30 -0.05985 0.12984 0.000001000.00000 113 D31 0.13456 -0.03092 0.000001000.00000 114 D32 0.00246 0.03153 0.000001000.00000 115 D33 0.01016 0.10962 0.000001000.00000 116 D34 0.05128 -0.00890 0.000001000.00000 117 D35 -0.02781 0.03615 0.000001000.00000 118 D36 -0.02011 0.11424 0.000001000.00000 119 D37 -0.18304 0.11486 0.000001000.00000 120 D38 -0.17534 0.19296 0.000001000.00000 121 D39 -0.13421 0.07443 0.000001000.00000 122 D40 -0.00571 -0.00118 0.000001000.00000 123 D41 -0.02691 0.00516 0.000001000.00000 124 D42 -0.01517 0.01353 0.000001000.00000 125 D43 0.01604 0.01673 0.000001000.00000 126 D44 -0.00516 0.02308 0.000001000.00000 127 D45 0.00658 0.03145 0.000001000.00000 128 D46 0.01197 0.00932 0.000001000.00000 129 D47 -0.00923 0.01566 0.000001000.00000 130 D48 0.00251 0.02403 0.000001000.00000 131 D49 -0.07427 0.09057 0.000001000.00000 132 D50 -0.06932 0.08369 0.000001000.00000 133 D51 -0.07487 0.09187 0.000001000.00000 134 D52 0.03652 -0.05911 0.000001000.00000 135 D53 0.06585 -0.06990 0.000001000.00000 136 D54 0.15345 -0.12111 0.000001000.00000 137 D55 0.18278 -0.13190 0.000001000.00000 138 D56 -0.03586 0.04559 0.000001000.00000 139 D57 -0.00654 0.03480 0.000001000.00000 140 D58 -0.04926 0.03048 0.000001000.00000 141 D59 -0.05106 0.01108 0.000001000.00000 142 D60 -0.04768 0.00693 0.000001000.00000 143 D61 -0.16878 0.10946 0.000001000.00000 144 D62 -0.17058 0.09007 0.000001000.00000 145 D63 -0.16720 0.08592 0.000001000.00000 146 D64 0.01417 -0.04846 0.000001000.00000 147 D65 0.01237 -0.06785 0.000001000.00000 148 D66 0.01574 -0.07200 0.000001000.00000 149 D67 0.00651 0.02518 0.000001000.00000 150 D68 0.03548 0.01907 0.000001000.00000 151 D69 -0.01943 0.03100 0.000001000.00000 152 D70 0.00954 0.02489 0.000001000.00000 153 D71 -0.03583 0.02368 0.000001000.00000 154 D72 -0.14214 0.07683 0.000001000.00000 155 D73 0.03198 -0.06621 0.000001000.00000 156 D74 -0.06917 0.04214 0.000001000.00000 157 D75 -0.17547 0.09529 0.000001000.00000 158 D76 -0.00136 -0.04775 0.000001000.00000 159 D77 -0.04880 0.06226 0.000001000.00000 160 D78 -0.01952 0.05178 0.000001000.00000 161 D79 0.00006 -0.00961 0.000001000.00000 162 D80 -0.00836 0.00884 0.000001000.00000 163 D81 0.00231 -0.00268 0.000001000.00000 164 D82 0.11241 -0.08402 0.000001000.00000 165 D83 0.10399 -0.06557 0.000001000.00000 166 D84 0.11466 -0.07709 0.000001000.00000 167 D85 -0.06114 0.05573 0.000001000.00000 168 D86 -0.06956 0.07418 0.000001000.00000 169 D87 -0.05889 0.06266 0.000001000.00000 170 D88 0.03492 -0.00616 0.000001000.00000 171 D89 0.03557 0.01341 0.000001000.00000 172 D90 0.02858 0.02433 0.000001000.00000 173 D91 0.04854 -0.03644 0.000001000.00000 174 D92 0.04919 -0.01687 0.000001000.00000 175 D93 0.04220 -0.00595 0.000001000.00000 176 D94 0.03720 -0.01542 0.000001000.00000 177 D95 0.03785 0.00415 0.000001000.00000 178 D96 0.03086 0.01507 0.000001000.00000 179 D97 0.02343 0.04042 0.000001000.00000 180 D98 0.03784 0.01187 0.000001000.00000 181 D99 0.02991 0.02906 0.000001000.00000 182 D100 -0.14854 0.04955 0.000001000.00000 RFO step: Lambda0=5.573553523D-08 Lambda=-6.27202876D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.07867368 RMS(Int)= 0.00384227 Iteration 2 RMS(Cart)= 0.00450646 RMS(Int)= 0.00129675 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00129672 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65480 0.00361 0.00000 0.00551 0.00546 2.66027 R2 2.65504 0.00689 0.00000 0.01982 0.02016 2.67520 R3 2.29731 0.01213 0.00000 0.01402 0.01402 2.31134 R4 2.30307 0.00476 0.00000 0.00468 0.00468 2.30774 R5 2.81356 0.00460 0.00000 0.00803 0.00764 2.82120 R6 2.65627 0.00200 0.00000 -0.00043 -0.00206 2.65421 R7 4.07662 0.00078 0.00000 -0.04272 -0.04488 4.03174 R8 2.06946 -0.00035 0.00000 -0.00155 -0.00097 2.06849 R9 2.79513 0.00736 0.00000 0.02223 0.02166 2.81679 R10 4.13482 -0.00127 0.00000 0.01739 0.01527 4.15009 R11 2.06153 0.00125 0.00000 0.00361 0.00361 2.06515 R12 6.16066 -0.00047 0.00000 0.13885 0.14070 6.30136 R13 2.66284 -0.01797 0.00000 -0.07205 -0.07074 2.59210 R14 2.78367 0.01328 0.00000 0.06338 0.06217 2.84584 R15 2.08464 -0.00076 0.00000 -0.00358 -0.00358 2.08106 R16 2.65716 -0.00558 0.00000 -0.02334 -0.02143 2.63573 R17 2.08645 -0.00321 0.00000 -0.01292 -0.01292 2.07354 R18 2.60722 0.01196 0.00000 0.05185 0.05158 2.65880 R19 2.07889 0.00141 0.00000 0.00301 0.00295 2.08184 R20 2.82240 -0.00221 0.00000 -0.01445 -0.01472 2.80767 R21 2.08212 0.00081 0.00000 0.00181 0.00181 2.08393 R22 2.89331 -0.00672 0.00000 -0.02856 -0.02901 2.86430 R23 2.12229 -0.00063 0.00000 -0.00359 -0.00359 2.11870 R24 2.13281 -0.00207 0.00000 -0.00871 -0.00871 2.12410 R25 2.12084 0.00212 0.00000 0.01114 0.01114 2.13198 R26 2.11823 0.00244 0.00000 0.00676 0.00709 2.12532 R27 4.23978 0.00385 0.00000 0.00087 0.00278 4.24256 A1 1.88334 -0.00027 0.00000 0.00385 0.00171 1.88505 A2 2.03024 -0.00012 0.00000 0.00206 0.00226 2.03250 A3 1.90227 -0.00023 0.00000 0.00103 -0.00209 1.90017 A4 2.34771 0.00058 0.00000 0.00261 0.00281 2.35051 A5 1.85668 0.00227 0.00000 0.01383 0.01366 1.87035 A6 1.79549 -0.00172 0.00000 -0.05686 -0.05528 1.74021 A7 2.10618 -0.00096 0.00000 0.00257 0.00274 2.10892 A8 1.89480 -0.00095 0.00000 0.04062 0.03730 1.93210 A9 2.19328 -0.00113 0.00000 -0.00561 -0.00534 2.18794 A10 1.51837 0.00180 0.00000 -0.00824 -0.00728 1.51109 A11 1.87574 -0.00124 0.00000 -0.00595 -0.00643 1.86931 A12 1.84963 -0.00027 0.00000 -0.02419 -0.02683 1.82280 A13 2.18416 0.00162 0.00000 0.01442 0.01451 2.19867 A14 1.71194 0.00130 0.00000 0.06526 0.06647 1.77841 A15 2.10775 0.00055 0.00000 -0.00855 -0.00757 2.10018 A16 1.61026 -0.00251 0.00000 -0.03395 -0.03324 1.57702 A17 2.02905 0.00004 0.00000 -0.00137 -0.00181 2.02724 A18 1.90057 -0.00027 0.00000 -0.00062 -0.00242 1.89815 A19 1.53810 -0.00163 0.00000 0.00049 0.00033 1.53843 A20 2.35334 0.00024 0.00000 0.00329 0.00362 2.35697 A21 1.64320 0.00220 0.00000 0.08167 0.08332 1.72652 A22 1.50229 -0.00085 0.00000 -0.03291 -0.03504 1.46725 A23 1.66092 0.00239 0.00000 0.03710 0.03700 1.69792 A24 1.66122 -0.00188 0.00000 -0.00492 -0.00719 1.65403 A25 1.69599 -0.00007 0.00000 0.02095 0.02252 1.71851 A26 2.09836 0.00119 0.00000 -0.00951 -0.01013 2.08824 A27 2.10891 -0.00170 0.00000 -0.02417 -0.02469 2.08422 A28 2.02247 0.00033 0.00000 0.01493 0.01495 2.03742 A29 2.06501 0.00116 0.00000 -0.01034 -0.01179 2.05322 A30 2.10586 -0.00105 0.00000 0.00390 0.00403 2.10990 A31 2.09894 0.00002 0.00000 0.01338 0.01376 2.11269 A32 2.05695 0.00048 0.00000 0.01891 0.01761 2.07456 A33 2.09574 -0.00006 0.00000 -0.00721 -0.00590 2.08984 A34 2.10925 -0.00012 0.00000 0.00237 -0.00007 2.10918 A35 1.76223 -0.00354 0.00000 -0.03052 -0.03091 1.73133 A36 1.59598 0.00295 0.00000 -0.00671 -0.00818 1.58780 A37 1.71729 -0.00058 0.00000 0.01706 0.01810 1.73540 A38 2.08745 -0.00082 0.00000 0.01227 0.01176 2.09921 A39 2.07998 0.00238 0.00000 0.02023 0.02044 2.10042 A40 2.03945 -0.00109 0.00000 -0.02473 -0.02415 2.01530 A41 1.98131 -0.00212 0.00000 -0.00515 -0.00941 1.97190 A42 1.92308 0.00029 0.00000 0.00104 0.00157 1.92465 A43 1.87641 0.00174 0.00000 0.00689 0.00893 1.88534 A44 1.91452 0.00148 0.00000 0.00544 0.00660 1.92112 A45 1.91402 -0.00116 0.00000 -0.00952 -0.00808 1.90594 A46 1.84953 -0.00012 0.00000 0.00161 0.00095 1.85048 A47 1.98449 0.00111 0.00000 0.00600 0.00336 1.98785 A48 1.87811 0.00041 0.00000 -0.00179 -0.00112 1.87700 A49 1.88651 0.00016 0.00000 0.02255 0.02230 1.90881 A50 1.91446 -0.00166 0.00000 -0.02224 -0.02115 1.89332 A51 1.92785 -0.00049 0.00000 -0.00914 -0.00855 1.91930 A52 1.86818 0.00048 0.00000 0.00531 0.00552 1.87370 A53 1.19629 0.00130 0.00000 -0.04053 -0.04255 1.15375 A54 1.77505 -0.00020 0.00000 -0.07513 -0.07890 1.69615 A55 1.75221 0.00048 0.00000 0.09995 0.09669 1.84889 D1 3.11406 -0.00095 0.00000 0.05346 0.05169 -3.11744 D2 -0.09821 0.00185 0.00000 0.12113 0.12073 0.02253 D3 -3.06872 -0.00085 0.00000 -0.15993 -0.15885 3.05561 D4 0.05382 -0.00065 0.00000 -0.10326 -0.10266 -0.04884 D5 -1.43330 0.00079 0.00000 -0.06862 -0.06584 -1.49914 D6 0.10623 -0.00215 0.00000 -0.09179 -0.09245 0.01378 D7 2.09682 -0.00307 0.00000 -0.06553 -0.06977 2.02704 D8 -2.54244 -0.00223 0.00000 -0.10944 -0.11131 -2.65374 D9 -3.12424 0.00132 0.00000 -0.00675 -0.00562 -3.12986 D10 -1.13365 0.00040 0.00000 0.01951 0.01706 -1.11660 D11 0.51028 0.00124 0.00000 -0.02440 -0.02448 0.48580 D12 -0.07074 0.00178 0.00000 0.02759 0.02835 -0.04239 D13 1.74605 0.00264 0.00000 0.08842 0.08907 1.83512 D14 -2.71189 -0.00010 0.00000 0.03134 0.03070 -2.68119 D15 -1.99239 0.00309 0.00000 0.06835 0.06889 -1.92350 D16 -0.17560 0.00396 0.00000 0.12918 0.12962 -0.04599 D17 1.64965 0.00122 0.00000 0.07210 0.07125 1.72089 D18 2.54615 0.00200 0.00000 0.04982 0.05164 2.59779 D19 -1.92025 0.00286 0.00000 0.11065 0.11236 -1.80788 D20 -0.09500 0.00012 0.00000 0.05358 0.05400 -0.04100 D21 -0.81600 -0.00077 0.00000 -0.09730 -0.09679 -0.91279 D22 -2.92868 -0.00206 0.00000 -0.09278 -0.09135 -3.02002 D23 1.31344 -0.00204 0.00000 -0.11059 -0.10902 1.20442 D24 1.14666 0.00062 0.00000 -0.09212 -0.09380 1.05286 D25 -0.96602 -0.00067 0.00000 -0.08760 -0.08835 -1.05437 D26 -3.00708 -0.00064 0.00000 -0.10540 -0.10603 -3.11311 D27 -2.92437 -0.00008 0.00000 -0.09373 -0.09518 -3.01956 D28 1.24613 -0.00137 0.00000 -0.08921 -0.08974 1.15640 D29 -0.79493 -0.00134 0.00000 -0.10702 -0.10741 -0.90235 D30 -2.54717 -0.00103 0.00000 0.11507 0.11717 -2.43000 D31 1.18738 -0.00212 0.00000 0.08747 0.08854 1.27592 D32 0.01339 -0.00079 0.00000 0.04522 0.04424 0.05763 D33 3.13088 -0.00055 0.00000 0.11681 0.11553 -3.03677 D34 1.52604 -0.00279 0.00000 0.03438 0.03269 1.55873 D35 -1.90025 -0.00067 0.00000 0.04782 0.04927 -1.85098 D36 1.21724 -0.00042 0.00000 0.11940 0.12056 1.33780 D37 2.68080 0.00139 0.00000 0.04953 0.04962 2.73042 D38 -0.48489 0.00163 0.00000 0.12111 0.12091 -0.36398 D39 -2.08973 -0.00062 0.00000 0.03868 0.03807 -2.05167 D40 -0.84443 0.00125 0.00000 -0.08726 -0.08616 -0.93059 D41 1.25947 0.00061 0.00000 -0.08063 -0.07994 1.17954 D42 -2.97443 -0.00004 0.00000 -0.10517 -0.10417 -3.07860 D43 1.09047 0.00032 0.00000 -0.07643 -0.07707 1.01340 D44 -3.08881 -0.00033 0.00000 -0.06980 -0.07085 3.12353 D45 -1.03953 -0.00097 0.00000 -0.09434 -0.09508 -1.13461 D46 -3.07193 0.00057 0.00000 -0.08291 -0.08324 3.12801 D47 -0.96803 -0.00008 0.00000 -0.07628 -0.07702 -1.04505 D48 1.08125 -0.00072 0.00000 -0.10082 -0.10125 0.98000 D49 1.74524 0.00017 0.00000 -0.08495 -0.08544 1.65980 D50 -2.50998 0.00010 0.00000 -0.08636 -0.08555 -2.59554 D51 -0.15870 0.00026 0.00000 -0.08621 -0.08522 -0.24392 D52 -1.18089 -0.00040 0.00000 0.01043 0.01166 -1.16924 D53 1.78614 0.00042 0.00000 0.05661 0.05733 1.84347 D54 0.54814 -0.00095 0.00000 0.02533 0.02341 0.57156 D55 -2.76801 -0.00012 0.00000 0.07151 0.06909 -2.69892 D56 -2.95299 -0.00146 0.00000 -0.03248 -0.03188 -2.98487 D57 0.01404 -0.00063 0.00000 0.01370 0.01380 0.02784 D58 1.20582 0.00152 0.00000 -0.08862 -0.08998 1.11584 D59 -2.95337 0.00043 0.00000 -0.11422 -0.11536 -3.06872 D60 -0.94132 0.00128 0.00000 -0.09753 -0.09796 -1.03929 D61 -0.52305 -0.00037 0.00000 -0.12736 -0.12701 -0.65005 D62 1.60095 -0.00146 0.00000 -0.15296 -0.15238 1.44856 D63 -2.67019 -0.00061 0.00000 -0.13628 -0.13499 -2.80518 D64 2.96100 0.00053 0.00000 -0.06480 -0.06546 2.89554 D65 -1.19819 -0.00056 0.00000 -0.09040 -0.09084 -1.28903 D66 0.81385 0.00029 0.00000 -0.07372 -0.07344 0.74041 D67 0.04327 -0.00095 0.00000 0.01111 0.01036 0.05363 D68 2.96676 0.00056 0.00000 0.08265 0.08127 3.04803 D69 -2.92448 -0.00166 0.00000 -0.03391 -0.03438 -2.95886 D70 -0.00099 -0.00015 0.00000 0.03763 0.03653 0.03553 D71 1.08168 0.00170 0.00000 0.01210 0.01166 1.09334 D72 -0.62919 0.00057 0.00000 0.03499 0.03700 -0.59219 D73 2.93470 -0.00040 0.00000 0.02050 0.02066 2.95537 D74 -1.84004 0.00017 0.00000 -0.05879 -0.05934 -1.89937 D75 2.73228 -0.00096 0.00000 -0.03590 -0.03399 2.69829 D76 0.01299 -0.00193 0.00000 -0.05040 -0.05033 -0.03734 D77 -1.79218 -0.00101 0.00000 0.01219 0.01330 -1.77888 D78 1.12468 0.00062 0.00000 0.08794 0.08786 1.21253 D79 -1.20106 -0.00015 0.00000 -0.10384 -0.10234 -1.30340 D80 0.95399 0.00046 0.00000 -0.09965 -0.09935 0.85464 D81 2.96194 0.00143 0.00000 -0.09339 -0.09241 2.86953 D82 0.60512 -0.00266 0.00000 -0.14125 -0.14143 0.46369 D83 2.76016 -0.00205 0.00000 -0.13707 -0.13843 2.62173 D84 -1.51507 -0.00108 0.00000 -0.13081 -0.13149 -1.64656 D85 -2.94921 -0.00090 0.00000 -0.11670 -0.11577 -3.06498 D86 -0.79416 -0.00029 0.00000 -0.11251 -0.11278 -0.90694 D87 1.21379 0.00069 0.00000 -0.10625 -0.10583 1.10796 D88 -0.03313 -0.00091 0.00000 0.15769 0.15680 0.12366 D89 -2.13680 -0.00100 0.00000 0.17196 0.17105 -1.96575 D90 2.09120 -0.00027 0.00000 0.18451 0.18189 2.27309 D91 -2.19285 -0.00089 0.00000 0.15589 0.15654 -2.03632 D92 1.98666 -0.00098 0.00000 0.17017 0.17079 2.15745 D93 -0.06852 -0.00025 0.00000 0.18271 0.18162 0.11311 D94 2.06589 -0.00093 0.00000 0.15629 0.15628 2.22217 D95 -0.03778 -0.00102 0.00000 0.17056 0.17053 0.13275 D96 -2.09296 -0.00029 0.00000 0.18310 0.18137 -1.91159 D97 0.52742 -0.00084 0.00000 0.09792 0.09649 0.62391 D98 -1.65380 -0.00203 0.00000 0.08099 0.08260 -1.57120 D99 2.54597 -0.00003 0.00000 0.10975 0.10947 2.65544 D100 0.48804 -0.00049 0.00000 -0.14832 -0.14808 0.33996 Item Value Threshold Converged? Maximum Force 0.017967 0.000450 NO RMS Force 0.002720 0.000300 NO Maximum Displacement 0.276040 0.001800 NO RMS Displacement 0.078678 0.001200 NO Predicted change in Energy=-5.580974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.091548 -7.126629 0.477288 2 8 0 -3.105077 -6.905932 -0.483647 3 8 0 0.937619 -6.812094 1.365165 4 6 0 -0.095813 -6.276874 0.995164 5 6 0 -0.591455 -4.869322 0.951216 6 6 0 -1.891524 -4.904074 0.420773 7 6 0 -2.187065 -6.324135 0.077384 8 6 0 -0.640583 -4.439853 3.040472 9 6 0 -1.382449 -5.527898 3.424271 10 6 0 -2.709769 -5.588274 3.000060 11 6 0 -3.199219 -4.575955 2.154346 12 6 0 -2.707322 -3.180898 2.293357 13 6 0 -1.310908 -3.101208 2.877382 14 1 0 0.444260 -4.430911 3.229650 15 1 0 -0.913826 -6.375855 3.939401 16 1 0 -3.311075 -6.486572 3.212563 17 1 0 -4.180690 -4.686032 1.663734 18 1 0 -2.740633 -2.656696 1.302843 19 1 0 -1.377114 -2.627301 3.899076 20 1 0 -0.665511 -2.436081 2.240241 21 1 0 -3.420031 -2.625886 2.962264 22 1 0 0.106889 -4.031164 0.862043 23 1 0 -2.387797 -4.091721 -0.115950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.241964 0.000000 3 O 2.237136 4.446381 0.000000 4 C 1.407752 3.411490 1.221206 0.000000 5 C 2.360113 3.539055 2.506747 1.492915 0.000000 6 C 2.362817 2.509606 3.540688 2.332184 1.404549 7 C 1.415654 1.223107 3.414694 2.284269 2.329385 8 C 3.740594 4.957286 3.305284 2.802625 2.133506 9 C 3.365304 4.487566 3.357349 2.849028 2.678693 10 C 3.368910 3.745492 4.180199 3.365493 3.033465 11 C 3.709547 3.520889 4.768286 3.723970 2.886870 12 C 4.634396 4.663243 5.228070 4.253275 3.021426 13 C 4.691757 5.384374 4.594926 3.886394 2.711818 14 H 4.147420 5.701938 3.064268 2.948251 2.540899 15 H 3.547037 4.964465 3.200756 3.057363 3.361965 16 H 3.580182 3.725623 4.644377 3.911360 3.889154 17 H 4.111808 3.270497 5.550349 4.434409 3.663863 18 H 4.835423 4.623891 5.549843 4.493932 3.104565 19 H 5.659870 6.364024 5.412133 4.836716 3.786000 20 H 5.028991 5.774999 4.741864 4.077557 2.754584 21 H 5.643902 5.503844 6.250134 5.315037 4.132574 22 H 3.341585 4.515739 2.945643 2.258766 1.094598 23 H 3.353037 2.927367 4.544505 3.355989 2.229429 6 7 8 9 10 6 C 0.000000 7 C 1.490582 0.000000 8 C 2.939928 3.836927 0.000000 9 C 3.109552 3.533136 1.371681 0.000000 10 C 2.791125 3.058880 2.366862 1.394768 0.000000 11 C 2.196133 2.897302 2.711155 2.412376 1.406977 12 C 2.672346 3.880869 2.532697 2.922783 2.508962 13 C 3.101995 4.358314 1.505956 2.488580 2.856109 14 H 3.683688 4.521609 1.101250 2.139655 3.367506 15 H 3.937356 4.066815 2.151938 1.097268 2.174409 16 H 3.509062 3.334536 3.369005 2.164133 1.101664 17 H 2.613958 3.028932 3.806359 3.411507 2.182526 18 H 2.559246 3.906187 3.257178 3.819544 3.387572 19 H 4.188902 5.378469 2.136592 2.939206 3.369207 20 H 3.302206 4.702132 2.157799 3.387516 3.833098 21 H 3.739739 4.849720 3.319928 3.575872 3.046579 22 H 2.224937 3.337009 2.339079 3.320143 3.863841 23 H 1.092829 2.249743 3.624493 3.950506 3.471723 11 12 13 14 15 11 C 0.000000 12 C 1.485756 0.000000 13 C 2.502674 1.515720 0.000000 14 H 3.801612 3.517334 2.229981 0.000000 15 H 3.413075 4.016694 3.465381 2.476075 0.000000 16 H 2.186960 3.483810 3.946353 4.281188 2.507459 17 H 1.102771 2.198333 3.495749 4.889513 4.325108 18 H 2.149165 1.121167 2.172758 4.123586 4.911293 19 H 3.187695 2.157372 1.128197 2.649253 3.777290 20 H 3.317546 2.174067 1.124669 2.487945 4.297747 21 H 2.122324 1.124024 2.163686 4.273448 4.614989 22 H 3.591266 3.269770 2.633734 2.424702 4.001195 23 H 2.459091 2.595469 3.331793 4.396434 4.882185 16 17 18 19 20 16 H 0.000000 17 H 2.529238 0.000000 18 H 4.317450 2.514400 0.000000 19 H 4.370981 4.134630 2.932656 0.000000 20 H 4.934663 4.213208 2.287688 1.815125 0.000000 21 H 3.870325 2.551271 1.793379 2.247471 2.853897 22 H 4.820419 4.410770 3.192467 3.660145 2.245066 23 H 4.203184 2.595178 2.048600 4.391632 3.355450 21 22 23 21 H 0.000000 22 H 4.338767 0.000000 23 H 3.562244 2.680223 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.153245 -0.116163 0.243992 2 8 0 -2.183727 2.119673 0.081175 3 8 0 -1.762115 -2.306051 0.006962 4 6 0 -1.379745 -1.177903 -0.262141 5 6 0 -0.235439 -0.614620 -1.038075 6 6 0 -0.335051 0.784572 -0.966690 7 6 0 -1.573103 1.097257 -0.197737 8 6 0 1.388248 -1.316939 0.154500 9 6 0 0.938397 -0.839593 1.359193 10 6 0 0.889933 0.543867 1.529679 11 6 0 1.237669 1.374044 0.448258 12 6 0 2.292527 0.953625 -0.509861 13 6 0 2.440652 -0.551910 -0.603840 14 1 0 1.300026 -2.391777 -0.068419 15 1 0 0.516703 -1.517664 2.111783 16 1 0 0.452102 0.966297 2.448113 17 1 0 1.042947 2.458551 0.493343 18 1 0 2.089490 1.384396 -1.524862 19 1 0 3.444385 -0.839829 -0.176696 20 1 0 2.430434 -0.872288 -1.681863 21 1 0 3.267052 1.400631 -0.172349 22 1 0 0.213477 -1.176442 -1.863287 23 1 0 0.051556 1.494051 -1.702524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2521790 0.8488828 0.6475706 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9032417491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002307 -0.001686 -0.008382 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482856518111E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002794676 0.002335532 -0.001775688 2 8 0.005328204 0.003412992 0.005119466 3 8 -0.001314454 0.000596372 -0.000918558 4 6 -0.000999035 0.000263484 -0.000653936 5 6 0.006466202 -0.000251574 -0.002454727 6 6 -0.002504434 -0.005600571 0.000593991 7 6 -0.000498592 -0.002765582 -0.000347851 8 6 0.009358196 0.028019692 -0.004931646 9 6 -0.014293682 -0.012537471 0.006229718 10 6 -0.013623357 0.006851908 -0.011366308 11 6 0.003599539 -0.013751210 0.008195846 12 6 -0.000508726 0.000570082 0.001281520 13 6 0.009947695 -0.004012046 0.002869756 14 1 0.001492160 0.002345867 -0.000486256 15 1 0.000180397 -0.003345484 0.000613124 16 1 -0.000137636 0.000846145 -0.002275051 17 1 0.001354225 -0.002005611 -0.000050174 18 1 -0.000702844 0.001800628 -0.000600161 19 1 0.002129763 -0.000875165 -0.001522819 20 1 -0.001031234 -0.000432779 0.001870893 21 1 -0.001107225 0.000383772 0.001298174 22 1 0.000816293 -0.000777793 -0.001087451 23 1 -0.001156779 -0.001071188 0.000398137 ------------------------------------------------------------------- Cartesian Forces: Max 0.028019692 RMS 0.005761872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022837035 RMS 0.002729919 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 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 --- -0.05463 -0.00112 0.00507 0.00992 0.01770 Eigenvalues --- 0.01861 0.02023 0.02414 0.02642 0.02748 Eigenvalues --- 0.02913 0.03248 0.03372 0.03793 0.03866 Eigenvalues --- 0.04277 0.05004 0.05352 0.05568 0.06134 Eigenvalues --- 0.06366 0.06645 0.07216 0.07508 0.07712 Eigenvalues --- 0.08296 0.08647 0.09114 0.10159 0.10511 Eigenvalues --- 0.11477 0.11960 0.13916 0.14118 0.15507 Eigenvalues --- 0.16065 0.18202 0.18949 0.22052 0.24315 Eigenvalues --- 0.25055 0.26914 0.29116 0.30066 0.30673 Eigenvalues --- 0.31297 0.31364 0.31447 0.31939 0.32667 Eigenvalues --- 0.32696 0.32773 0.33028 0.33256 0.34096 Eigenvalues --- 0.35681 0.37151 0.41961 0.43784 0.51944 Eigenvalues --- 0.61263 0.96429 1.014361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 R27 1 0.47644 0.44241 0.25567 0.19146 0.17422 D14 R6 D55 D30 D54 1 -0.16421 -0.13948 -0.12960 0.12689 -0.11767 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00345 -0.02171 -0.00005 -0.05463 2 R2 0.00028 -0.01510 0.00047 -0.00112 3 R3 -0.00074 -0.01887 -0.00190 0.00507 4 R4 -0.00007 -0.02064 0.00141 0.00992 5 R5 0.00546 -0.01698 -0.00032 0.01770 6 R6 0.07569 -0.13948 -0.00006 0.01861 7 R7 -0.19755 0.44241 0.00167 0.02023 8 R8 0.01161 -0.00285 0.00109 0.02414 9 R9 0.01090 -0.02519 -0.00090 0.02642 10 R10 -0.22923 0.47644 0.00011 0.02748 11 R11 0.01359 -0.00947 -0.00012 0.02913 12 R12 0.34491 0.25567 -0.00007 0.03248 13 R13 0.05982 -0.09980 -0.00073 0.03372 14 R14 0.01110 -0.00022 -0.00096 0.03793 15 R15 0.00801 -0.00164 0.00080 0.03866 16 R16 -0.03791 0.05336 0.00149 0.04277 17 R17 -0.00202 0.00090 -0.00070 0.05004 18 R18 0.04781 -0.09144 0.00029 0.05352 19 R19 -0.00931 -0.00039 -0.00123 0.05568 20 R20 0.02498 -0.00886 -0.00050 0.06134 21 R21 0.00749 -0.00521 -0.00183 0.06366 22 R22 0.00566 -0.00753 -0.00073 0.06645 23 R23 -0.00118 -0.00188 0.00293 0.07216 24 R24 -0.00247 0.00007 0.00143 0.07508 25 R25 -0.00355 0.00349 0.00072 0.07712 26 R26 -0.00769 -0.00722 0.00062 0.08296 27 R27 0.24551 0.17422 -0.00011 0.08647 28 A1 0.01330 -0.02248 -0.00177 0.09114 29 A2 -0.00087 -0.00337 -0.00167 0.10159 30 A3 0.00524 -0.00378 -0.00143 0.10511 31 A4 -0.00439 0.00704 -0.00158 0.11477 32 A5 -0.01128 0.01257 0.00034 0.11960 33 A6 0.07731 -0.05971 -0.00173 0.13916 34 A7 -0.02284 0.03773 0.00151 0.14118 35 A8 -0.00891 -0.00838 -0.00235 0.15507 36 A9 -0.05547 0.01878 -0.00363 0.16065 37 A10 0.10423 -0.06379 0.00047 0.18202 38 A11 -0.00978 0.01751 -0.00448 0.18949 39 A12 0.00581 -0.01264 -0.00045 0.22052 40 A13 -0.05099 0.01757 -0.00240 0.24315 41 A14 0.08025 0.01190 0.00046 0.25055 42 A15 -0.03291 0.00492 0.00414 0.26914 43 A16 0.09583 -0.07199 0.00306 0.29116 44 A17 -0.00274 -0.00651 0.00054 0.30066 45 A18 0.00302 -0.00526 0.00147 0.30673 46 A19 0.08114 -0.03536 0.00081 0.31297 47 A20 -0.00013 0.00906 0.00052 0.31364 48 A21 0.02735 0.09290 0.00114 0.31447 49 A22 -0.09588 -0.01281 0.00106 0.31939 50 A23 0.07030 -0.05882 0.00037 0.32667 51 A24 0.06907 -0.02324 0.00187 0.32696 52 A25 0.02681 -0.06240 0.00061 0.32773 53 A26 -0.04726 0.01889 -0.00061 0.33028 54 A27 -0.01586 0.01999 -0.00239 0.33256 55 A28 -0.00441 0.01975 -0.00034 0.34096 56 A29 -0.01773 0.02795 -0.00260 0.35681 57 A30 -0.00592 0.00943 -0.03269 0.37151 58 A31 0.02619 -0.03843 0.00511 0.41961 59 A32 -0.01618 0.01203 -0.00355 0.43784 60 A33 0.03125 -0.05470 -0.00193 0.51944 61 A34 -0.01224 0.04134 0.00521 0.61263 62 A35 0.07231 -0.05336 0.00423 0.96429 63 A36 0.06906 -0.02393 -0.00757 1.01436 64 A37 0.02604 -0.04987 0.000001000.00000 65 A38 -0.04415 0.01665 0.000001000.00000 66 A39 -0.02264 0.01557 0.000001000.00000 67 A40 0.00102 0.01805 0.000001000.00000 68 A41 -0.01400 0.01079 0.000001000.00000 69 A42 -0.00609 0.01909 0.000001000.00000 70 A43 0.00879 -0.01054 0.000001000.00000 71 A44 0.00449 -0.00301 0.000001000.00000 72 A45 0.00172 -0.00572 0.000001000.00000 73 A46 0.00657 -0.01256 0.000001000.00000 74 A47 -0.01927 0.01562 0.000001000.00000 75 A48 0.00662 -0.01415 0.000001000.00000 76 A49 -0.00295 0.01316 0.000001000.00000 77 A50 0.00773 -0.01453 0.000001000.00000 78 A51 0.00925 0.00084 0.000001000.00000 79 A52 -0.00039 -0.00258 0.000001000.00000 80 A53 -0.06375 0.03166 0.000001000.00000 81 A54 -0.03184 0.02738 0.000001000.00000 82 A55 -0.07526 0.03930 0.000001000.00000 83 D1 -0.00355 -0.02762 0.000001000.00000 84 D2 -0.01415 -0.08422 0.000001000.00000 85 D3 0.01604 -0.02613 0.000001000.00000 86 D4 0.01269 0.03435 0.000001000.00000 87 D5 0.08634 0.05975 0.000001000.00000 88 D6 0.00969 0.10549 0.000001000.00000 89 D7 0.02880 0.07525 0.000001000.00000 90 D8 0.19403 -0.02882 0.000001000.00000 91 D9 -0.00365 0.03421 0.000001000.00000 92 D10 0.01546 0.00397 0.000001000.00000 93 D11 0.18069 -0.10010 0.000001000.00000 94 D12 -0.00129 -0.08223 0.000001000.00000 95 D13 0.08647 -0.06770 0.000001000.00000 96 D14 0.19500 -0.16421 0.000001000.00000 97 D15 -0.08126 -0.01558 0.000001000.00000 98 D16 0.00650 -0.00105 0.000001000.00000 99 D17 0.11502 -0.09756 0.000001000.00000 100 D18 -0.18411 0.06630 0.000001000.00000 101 D19 -0.09636 0.08082 0.000001000.00000 102 D20 0.01217 -0.01569 0.000001000.00000 103 D21 -0.04414 0.02961 0.000001000.00000 104 D22 -0.02167 0.02508 0.000001000.00000 105 D23 -0.03648 0.02059 0.000001000.00000 106 D24 -0.02270 0.01214 0.000001000.00000 107 D25 -0.00022 0.00761 0.000001000.00000 108 D26 -0.01504 0.00312 0.000001000.00000 109 D27 -0.04047 0.00365 0.000001000.00000 110 D28 -0.01800 -0.00088 0.000001000.00000 111 D29 -0.03281 -0.00537 0.000001000.00000 112 D30 -0.07759 0.12689 0.000001000.00000 113 D31 0.12712 -0.03283 0.000001000.00000 114 D32 -0.00735 0.03351 0.000001000.00000 115 D33 -0.01156 0.11096 0.000001000.00000 116 D34 0.04525 -0.00789 0.000001000.00000 117 D35 -0.04260 0.03682 0.000001000.00000 118 D36 -0.04681 0.11426 0.000001000.00000 119 D37 -0.19710 0.11401 0.000001000.00000 120 D38 -0.20131 0.19146 0.000001000.00000 121 D39 -0.14451 0.07261 0.000001000.00000 122 D40 0.00661 -0.00348 0.000001000.00000 123 D41 -0.01623 0.00252 0.000001000.00000 124 D42 0.00075 0.01129 0.000001000.00000 125 D43 0.02673 0.01563 0.000001000.00000 126 D44 0.00388 0.02163 0.000001000.00000 127 D45 0.02087 0.03040 0.000001000.00000 128 D46 0.02756 0.00431 0.000001000.00000 129 D47 0.00471 0.01031 0.000001000.00000 130 D48 0.02170 0.01908 0.000001000.00000 131 D49 -0.06406 0.09110 0.000001000.00000 132 D50 -0.05280 0.08271 0.000001000.00000 133 D51 -0.06400 0.09122 0.000001000.00000 134 D52 0.03771 -0.05944 0.000001000.00000 135 D53 0.06174 -0.07138 0.000001000.00000 136 D54 0.15011 -0.11767 0.000001000.00000 137 D55 0.17414 -0.12960 0.000001000.00000 138 D56 -0.03270 0.04480 0.000001000.00000 139 D57 -0.00867 0.03286 0.000001000.00000 140 D58 -0.03546 0.03082 0.000001000.00000 141 D59 -0.03314 0.01240 0.000001000.00000 142 D60 -0.03153 0.00851 0.000001000.00000 143 D61 -0.14941 0.10963 0.000001000.00000 144 D62 -0.14708 0.09121 0.000001000.00000 145 D63 -0.14547 0.08732 0.000001000.00000 146 D64 0.03093 -0.04866 0.000001000.00000 147 D65 0.03326 -0.06707 0.000001000.00000 148 D66 0.03487 -0.07096 0.000001000.00000 149 D67 0.00209 0.02337 0.000001000.00000 150 D68 0.02255 0.01682 0.000001000.00000 151 D69 -0.01948 0.03159 0.000001000.00000 152 D70 0.00099 0.02504 0.000001000.00000 153 D71 -0.03863 0.02337 0.000001000.00000 154 D72 -0.15385 0.08014 0.000001000.00000 155 D73 0.03274 -0.06675 0.000001000.00000 156 D74 -0.06311 0.03839 0.000001000.00000 157 D75 -0.17832 0.09516 0.000001000.00000 158 D76 0.00827 -0.05173 0.000001000.00000 159 D77 -0.05594 0.06301 0.000001000.00000 160 D78 -0.03530 0.05360 0.000001000.00000 161 D79 0.02047 -0.00955 0.000001000.00000 162 D80 0.01157 0.00877 0.000001000.00000 163 D81 0.02111 -0.00193 0.000001000.00000 164 D82 0.14020 -0.08385 0.000001000.00000 165 D83 0.13131 -0.06553 0.000001000.00000 166 D84 0.14084 -0.07622 0.000001000.00000 167 D85 -0.04235 0.05566 0.000001000.00000 168 D86 -0.05125 0.07399 0.000001000.00000 169 D87 -0.04171 0.06329 0.000001000.00000 170 D88 0.00427 -0.00480 0.000001000.00000 171 D89 0.00276 0.01334 0.000001000.00000 172 D90 -0.00645 0.02440 0.000001000.00000 173 D91 0.01895 -0.03524 0.000001000.00000 174 D92 0.01744 -0.01710 0.000001000.00000 175 D93 0.00823 -0.00604 0.000001000.00000 176 D94 0.00749 -0.01510 0.000001000.00000 177 D95 0.00598 0.00304 0.000001000.00000 178 D96 -0.00323 0.01410 0.000001000.00000 179 D97 0.00190 0.04059 0.000001000.00000 180 D98 0.02202 0.01093 0.000001000.00000 181 D99 0.00797 0.02933 0.000001000.00000 182 D100 -0.12535 0.04259 0.000001000.00000 RFO step: Lambda0=4.387051273D-08 Lambda=-4.69149813D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07302479 RMS(Int)= 0.00299115 Iteration 2 RMS(Cart)= 0.00352011 RMS(Int)= 0.00113076 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00113076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00007 0.00000 -0.00221 -0.00251 2.65775 R2 2.67520 -0.00410 0.00000 -0.01165 -0.01177 2.66343 R3 2.31134 -0.00797 0.00000 -0.00928 -0.00928 2.30205 R4 2.30774 -0.00165 0.00000 -0.00236 -0.00236 2.30538 R5 2.82120 -0.00149 0.00000 -0.00965 -0.00978 2.81142 R6 2.65421 0.00313 0.00000 0.00686 0.00666 2.66087 R7 4.03174 0.00183 0.00000 -0.02294 -0.02556 4.00618 R8 2.06849 0.00057 0.00000 -0.00018 0.00011 2.06860 R9 2.81679 -0.00331 0.00000 -0.00894 -0.01012 2.80667 R10 4.15009 0.00176 0.00000 0.01274 0.00978 4.15987 R11 2.06515 -0.00047 0.00000 -0.00196 -0.00196 2.06318 R12 6.30136 -0.00222 0.00000 0.03516 0.03783 6.33919 R13 2.59210 0.02284 0.00000 0.08753 0.08826 2.68036 R14 2.84584 -0.01077 0.00000 -0.03741 -0.03809 2.80775 R15 2.08106 0.00141 0.00000 0.00638 0.00638 2.08744 R16 2.63573 0.00250 0.00000 0.00561 0.00649 2.64222 R17 2.07354 0.00295 0.00000 0.00884 0.00884 2.08237 R18 2.65880 -0.01429 0.00000 -0.05956 -0.05983 2.59897 R19 2.08184 -0.00112 0.00000 -0.00098 -0.00114 2.08070 R20 2.80767 0.00700 0.00000 0.02573 0.02558 2.83325 R21 2.08393 -0.00098 0.00000 -0.00443 -0.00443 2.07950 R22 2.86430 0.00611 0.00000 0.01664 0.01597 2.88027 R23 2.11870 0.00139 0.00000 0.00680 0.00680 2.12550 R24 2.12410 0.00166 0.00000 0.00555 0.00555 2.12964 R25 2.13198 -0.00187 0.00000 -0.00508 -0.00508 2.12690 R26 2.12532 -0.00163 0.00000 -0.00947 -0.00854 2.11678 R27 4.24256 0.00178 0.00000 -0.01507 -0.01278 4.22978 A1 1.88505 0.00066 0.00000 0.00070 0.00035 1.88541 A2 2.03250 -0.00049 0.00000 -0.00190 -0.00182 2.03068 A3 1.90017 0.00054 0.00000 0.00444 0.00372 1.90389 A4 2.35051 -0.00005 0.00000 -0.00260 -0.00256 2.34795 A5 1.87035 -0.00255 0.00000 -0.00960 -0.00957 1.86078 A6 1.74021 0.00327 0.00000 -0.05045 -0.04985 1.69036 A7 2.10892 0.00089 0.00000 0.01175 0.01184 2.12076 A8 1.93210 -0.00100 0.00000 0.01661 0.01427 1.94637 A9 2.18794 0.00163 0.00000 0.01156 0.01170 2.19965 A10 1.51109 -0.00160 0.00000 0.00508 0.00517 1.51626 A11 1.86931 0.00108 0.00000 0.00506 0.00493 1.87424 A12 1.82280 0.00123 0.00000 -0.00693 -0.00937 1.81343 A13 2.19867 -0.00113 0.00000 0.00704 0.00694 2.20561 A14 1.77841 -0.00119 0.00000 0.06359 0.06337 1.84179 A15 2.10018 -0.00043 0.00000 -0.02086 -0.01999 2.08018 A16 1.57702 0.00069 0.00000 -0.03299 -0.03192 1.54509 A17 2.02724 -0.00027 0.00000 -0.00173 -0.00256 2.02468 A18 1.89815 0.00025 0.00000 -0.00324 -0.00364 1.89451 A19 1.53843 0.00348 0.00000 0.04784 0.04883 1.58726 A20 2.35697 0.00003 0.00000 0.00336 0.00384 2.36081 A21 1.72652 -0.00291 0.00000 0.02228 0.02408 1.75061 A22 1.46725 0.00034 0.00000 -0.02766 -0.03067 1.43658 A23 1.69792 -0.00287 0.00000 0.00566 0.00469 1.70261 A24 1.65403 0.00301 0.00000 0.01077 0.00953 1.66356 A25 1.71851 -0.00035 0.00000 0.00479 0.00562 1.72412 A26 2.08824 -0.00209 0.00000 -0.02677 -0.02624 2.06200 A27 2.08422 0.00321 0.00000 0.02205 0.02181 2.10603 A28 2.03742 -0.00104 0.00000 -0.00423 -0.00419 2.03322 A29 2.05322 -0.00071 0.00000 0.01106 0.00990 2.06312 A30 2.10990 0.00187 0.00000 0.00756 0.00803 2.11793 A31 2.11269 -0.00130 0.00000 -0.01885 -0.01832 2.09437 A32 2.07456 0.00058 0.00000 -0.00787 -0.00858 2.06597 A33 2.08984 -0.00138 0.00000 0.00730 0.00909 2.09893 A34 2.10918 0.00083 0.00000 0.00489 0.00324 2.11242 A35 1.73133 0.00272 0.00000 -0.01521 -0.01648 1.71485 A36 1.58780 -0.00190 0.00000 0.00091 -0.00016 1.58764 A37 1.73540 -0.00025 0.00000 0.00738 0.00846 1.74386 A38 2.09921 0.00113 0.00000 0.01206 0.01285 2.11206 A39 2.10042 -0.00298 0.00000 -0.01400 -0.01415 2.08627 A40 2.01530 0.00167 0.00000 0.00548 0.00529 2.02059 A41 1.97190 0.00209 0.00000 0.01782 0.01625 1.98815 A42 1.92465 0.00036 0.00000 -0.00339 -0.00320 1.92145 A43 1.88534 -0.00140 0.00000 0.00077 0.00150 1.88684 A44 1.92112 -0.00191 0.00000 -0.01030 -0.01005 1.91107 A45 1.90594 0.00069 0.00000 0.00021 0.00082 1.90675 A46 1.85048 0.00007 0.00000 -0.00639 -0.00665 1.84383 A47 1.98785 -0.00161 0.00000 -0.01877 -0.01966 1.96819 A48 1.87700 -0.00016 0.00000 -0.01627 -0.01594 1.86105 A49 1.90881 0.00008 0.00000 0.01669 0.01651 1.92532 A50 1.89332 0.00103 0.00000 0.00916 0.00889 1.90221 A51 1.91930 0.00109 0.00000 0.00739 0.00743 1.92673 A52 1.87370 -0.00040 0.00000 0.00226 0.00314 1.87684 A53 1.15375 -0.00058 0.00000 -0.01973 -0.02090 1.13285 A54 1.69615 0.00002 0.00000 -0.04600 -0.04862 1.64753 A55 1.84889 -0.00007 0.00000 0.06681 0.06194 1.91084 D1 -3.11744 0.00011 0.00000 0.08208 0.08137 -3.03608 D2 0.02253 -0.00014 0.00000 0.04880 0.04948 0.07201 D3 3.05561 -0.00024 0.00000 -0.09088 -0.09008 2.96553 D4 -0.04884 -0.00023 0.00000 -0.05506 -0.05472 -0.10356 D5 -1.49914 -0.00178 0.00000 -0.04257 -0.03916 -1.53830 D6 0.01378 0.00042 0.00000 -0.02355 -0.02470 -0.01092 D7 2.02704 -0.00015 0.00000 -0.02985 -0.03219 1.99485 D8 -2.65374 0.00010 0.00000 -0.05202 -0.05455 -2.70829 D9 -3.12986 0.00011 0.00000 -0.06545 -0.06478 3.08854 D10 -1.11660 -0.00046 0.00000 -0.07175 -0.07227 -1.18887 D11 0.48580 -0.00021 0.00000 -0.09392 -0.09463 0.39118 D12 -0.04239 -0.00054 0.00000 -0.01014 -0.00887 -0.05126 D13 1.83512 -0.00097 0.00000 0.05944 0.05962 1.89474 D14 -2.68119 0.00045 0.00000 0.01390 0.01351 -2.66768 D15 -1.92350 -0.00262 0.00000 0.04564 0.04726 -1.87624 D16 -0.04599 -0.00305 0.00000 0.11522 0.11575 0.06976 D17 1.72089 -0.00163 0.00000 0.06969 0.06964 1.79053 D18 2.59779 -0.00054 0.00000 0.01961 0.02235 2.62014 D19 -1.80788 -0.00097 0.00000 0.08919 0.09084 -1.71704 D20 -0.04100 0.00044 0.00000 0.04366 0.04473 0.00373 D21 -0.91279 -0.00108 0.00000 -0.10404 -0.10325 -1.01605 D22 -3.02002 0.00095 0.00000 -0.07977 -0.07914 -3.09916 D23 1.20442 0.00144 0.00000 -0.07856 -0.07792 1.12649 D24 1.05286 -0.00272 0.00000 -0.13337 -0.13313 0.91973 D25 -1.05437 -0.00069 0.00000 -0.10910 -0.10901 -1.16338 D26 -3.11311 -0.00020 0.00000 -0.10789 -0.10780 3.06227 D27 -3.01956 -0.00183 0.00000 -0.11518 -0.11488 -3.13444 D28 1.15640 0.00020 0.00000 -0.09091 -0.09077 1.06563 D29 -0.90235 0.00069 0.00000 -0.08969 -0.08956 -0.99191 D30 -2.43000 -0.00018 0.00000 0.13340 0.13674 -2.29326 D31 1.27592 0.00066 0.00000 0.10535 0.10670 1.38262 D32 0.05763 0.00053 0.00000 0.04050 0.03951 0.09714 D33 -3.03677 0.00054 0.00000 0.08622 0.08495 -2.95182 D34 1.55873 0.00431 0.00000 0.08219 0.08142 1.64015 D35 -1.85098 -0.00070 0.00000 0.02098 0.02158 -1.82940 D36 1.33780 -0.00069 0.00000 0.06670 0.06702 1.40482 D37 2.73042 -0.00067 0.00000 0.02712 0.02762 2.75804 D38 -0.36398 -0.00066 0.00000 0.07284 0.07306 -0.29092 D39 -2.05167 0.00312 0.00000 0.06881 0.06953 -1.98214 D40 -0.93059 -0.00292 0.00000 -0.12797 -0.12774 -1.05832 D41 1.17954 -0.00183 0.00000 -0.11727 -0.11655 1.06299 D42 -3.07860 -0.00052 0.00000 -0.11077 -0.11032 3.09426 D43 1.01340 -0.00178 0.00000 -0.10192 -0.10220 0.91120 D44 3.12353 -0.00069 0.00000 -0.09122 -0.09101 3.03251 D45 -1.13461 0.00062 0.00000 -0.08473 -0.08479 -1.21940 D46 3.12801 -0.00221 0.00000 -0.12310 -0.12341 3.00460 D47 -1.04505 -0.00112 0.00000 -0.11240 -0.11223 -1.15727 D48 0.98000 0.00019 0.00000 -0.10591 -0.10600 0.87400 D49 1.65980 -0.00034 0.00000 -0.08671 -0.08679 1.57301 D50 -2.59554 -0.00018 0.00000 -0.07993 -0.07854 -2.67407 D51 -0.24392 -0.00014 0.00000 -0.07959 -0.07833 -0.32225 D52 -1.16924 0.00043 0.00000 0.01526 0.01739 -1.15185 D53 1.84347 -0.00091 0.00000 0.01176 0.01256 1.85604 D54 0.57156 0.00176 0.00000 0.02520 0.02522 0.59677 D55 -2.69892 0.00042 0.00000 0.02169 0.02039 -2.67853 D56 -2.98487 0.00173 0.00000 0.00013 0.00156 -2.98331 D57 0.02784 0.00039 0.00000 -0.00338 -0.00327 0.02457 D58 1.11584 -0.00012 0.00000 -0.05385 -0.05415 1.06170 D59 -3.06872 0.00006 0.00000 -0.06537 -0.06569 -3.13441 D60 -1.03929 -0.00045 0.00000 -0.06283 -0.06220 -1.10148 D61 -0.65005 0.00186 0.00000 -0.06160 -0.05986 -0.70991 D62 1.44856 0.00204 0.00000 -0.07312 -0.07139 1.37717 D63 -2.80518 0.00152 0.00000 -0.07058 -0.06790 -2.87309 D64 2.89554 0.00089 0.00000 -0.04349 -0.04353 2.85201 D65 -1.28903 0.00107 0.00000 -0.05501 -0.05507 -1.34410 D66 0.74041 0.00055 0.00000 -0.05247 -0.05158 0.68883 D67 0.05363 -0.00054 0.00000 0.00382 0.00292 0.05655 D68 3.04803 -0.00023 0.00000 0.03712 0.03511 3.08314 D69 -2.95886 0.00056 0.00000 0.00526 0.00566 -2.95320 D70 0.03553 0.00087 0.00000 0.03857 0.03785 0.07338 D71 1.09334 0.00011 0.00000 0.01850 0.01746 1.11079 D72 -0.59219 0.00044 0.00000 0.02388 0.02492 -0.56727 D73 2.95537 0.00058 0.00000 0.01257 0.01228 2.96764 D74 -1.89937 -0.00002 0.00000 -0.01538 -0.01550 -1.91487 D75 2.69829 0.00032 0.00000 -0.01000 -0.00803 2.69026 D76 -0.03734 0.00045 0.00000 -0.02131 -0.02067 -0.05802 D77 -1.77888 0.00064 0.00000 0.04772 0.04803 -1.73085 D78 1.21253 0.00094 0.00000 0.08061 0.08010 1.29264 D79 -1.30340 0.00073 0.00000 -0.04505 -0.04350 -1.34690 D80 0.85464 0.00002 0.00000 -0.04812 -0.04728 0.80736 D81 2.86953 -0.00049 0.00000 -0.05713 -0.05607 2.81346 D82 0.46369 0.00291 0.00000 -0.06063 -0.06120 0.40249 D83 2.62173 0.00221 0.00000 -0.06370 -0.06498 2.55675 D84 -1.64656 0.00170 0.00000 -0.07271 -0.07377 -1.72033 D85 -3.06498 0.00175 0.00000 -0.05430 -0.05344 -3.11842 D86 -0.90694 0.00104 0.00000 -0.05737 -0.05722 -0.96416 D87 1.10796 0.00053 0.00000 -0.06638 -0.06601 1.04195 D88 0.12366 0.00019 0.00000 0.09510 0.09465 0.21832 D89 -1.96575 0.00070 0.00000 0.12125 0.12095 -1.84480 D90 2.27309 -0.00003 0.00000 0.10907 0.10763 2.38072 D91 -2.03632 -0.00035 0.00000 0.09441 0.09475 -1.94157 D92 2.15745 0.00017 0.00000 0.12056 0.12105 2.27850 D93 0.11311 -0.00056 0.00000 0.10838 0.10773 0.22084 D94 2.22217 0.00025 0.00000 0.10781 0.10790 2.33007 D95 0.13275 0.00076 0.00000 0.13396 0.13420 0.26695 D96 -1.91159 0.00003 0.00000 0.12178 0.12088 -1.79071 D97 0.62391 0.00010 0.00000 0.07830 0.07787 0.70178 D98 -1.57120 0.00133 0.00000 0.08532 0.08605 -1.48516 D99 2.65544 -0.00027 0.00000 0.06904 0.06940 2.72485 D100 0.33996 -0.00001 0.00000 -0.13860 -0.13962 0.20034 Item Value Threshold Converged? Maximum Force 0.022837 0.000450 NO RMS Force 0.002730 0.000300 NO Maximum Displacement 0.293384 0.001800 NO RMS Displacement 0.072878 0.001200 NO Predicted change in Energy=-3.086221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.025244 -7.122431 0.545461 2 8 0 -3.007714 -7.041623 -0.474034 3 8 0 1.029201 -6.656842 1.288336 4 6 0 -0.060474 -6.198918 0.986329 5 6 0 -0.635262 -4.828093 0.924427 6 6 0 -1.945582 -4.963025 0.426909 7 6 0 -2.155932 -6.399712 0.114534 8 6 0 -0.630331 -4.457340 3.011727 9 6 0 -1.442359 -5.554313 3.397831 10 6 0 -2.778606 -5.564523 2.986354 11 6 0 -3.219778 -4.546961 2.173069 12 6 0 -2.652477 -3.164021 2.289348 13 6 0 -1.263384 -3.116647 2.914868 14 1 0 0.460654 -4.475897 3.183791 15 1 0 -1.012798 -6.437875 3.896904 16 1 0 -3.424507 -6.425113 3.219868 17 1 0 -4.212832 -4.618887 1.704445 18 1 0 -2.626090 -2.670997 1.278741 19 1 0 -1.348364 -2.723841 3.966177 20 1 0 -0.602302 -2.414745 2.344743 21 1 0 -3.360977 -2.545887 2.910617 22 1 0 0.002811 -3.944046 0.826499 23 1 0 -2.508293 -4.209629 -0.127848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.230715 0.000000 3 O 2.233693 4.421616 0.000000 4 C 1.406422 3.395444 1.219957 0.000000 5 C 2.357899 3.533261 2.499438 1.487741 0.000000 6 C 2.350343 2.502078 3.529930 2.322502 1.408073 7 C 1.409424 1.218193 3.404262 2.278440 2.332027 8 C 3.652552 4.947828 3.249913 2.731312 2.119978 9 C 3.281614 4.433257 3.431348 2.853149 2.701209 10 C 3.385161 3.769430 4.309968 3.433773 3.063951 11 C 3.754748 3.643551 4.825782 3.757461 2.884071 12 C 4.621476 4.774753 5.172676 4.198444 2.949797 13 C 4.660161 5.471086 4.520457 3.829705 2.699155 14 H 4.021545 5.656166 2.944914 2.840636 2.535706 15 H 3.420664 4.842449 3.319991 3.071721 3.401405 16 H 3.659941 3.768119 4.860045 4.044327 3.949609 17 H 4.215648 3.473864 5.639620 4.500474 3.667588 18 H 4.787032 4.724429 5.408161 4.371969 2.956687 19 H 5.581514 6.411876 5.319036 4.755450 3.766780 20 H 5.057530 5.927860 4.666175 4.056949 2.800471 21 H 5.656356 5.638466 6.229399 5.285909 4.072215 22 H 3.352315 4.511057 2.937011 2.261415 1.094654 23 H 3.337244 2.896456 4.528608 3.345217 2.235626 6 7 8 9 10 6 C 0.000000 7 C 1.485225 0.000000 8 C 2.943958 3.807098 0.000000 9 C 3.070705 3.464668 1.418385 0.000000 10 C 2.757987 3.054933 2.416937 1.398203 0.000000 11 C 2.201309 2.966820 2.723347 2.382019 1.375318 12 C 2.684175 3.930148 2.506707 2.899416 2.502826 13 C 3.172451 4.406475 1.485798 2.491485 2.879775 14 H 3.691567 4.468549 1.104626 2.197784 3.422995 15 H 3.884088 3.951524 2.202802 1.101944 2.170236 16 H 3.482175 3.354554 3.423868 2.172297 1.101059 17 H 2.625062 3.151189 3.816988 3.379067 2.143484 18 H 2.538130 3.934430 3.190191 3.768988 3.363287 19 H 4.230488 5.385104 2.105128 2.888499 3.327930 20 H 3.460668 4.823647 2.148918 3.416369 3.881890 21 H 3.743622 4.911434 3.334712 3.601263 3.075233 22 H 2.234777 3.346246 2.332287 3.360540 3.876494 23 H 1.091790 2.231451 3.666747 3.921071 3.406914 11 12 13 14 15 11 C 0.000000 12 C 1.499291 0.000000 13 C 2.534471 1.524172 0.000000 14 H 3.817354 3.494658 2.211828 0.000000 15 H 3.379042 3.998863 3.472426 2.555181 0.000000 16 H 2.159897 3.478019 3.963512 4.346864 2.504972 17 H 1.100426 2.212115 3.524357 4.904119 4.284369 18 H 2.161373 1.124765 2.175427 4.051527 4.862804 19 H 3.168784 2.169384 1.125508 2.637115 3.729806 20 H 3.380385 2.183507 1.120151 2.466217 4.331661 21 H 2.137338 1.126959 2.173864 4.290038 4.651267 22 H 3.544269 3.130323 2.578589 2.459535 4.083875 23 H 2.431917 2.637597 3.464466 4.455614 4.837377 16 17 18 19 20 16 H 0.000000 17 H 2.486044 0.000000 18 H 4.301027 2.548186 0.000000 19 H 4.308916 4.112397 2.976187 0.000000 20 H 4.981339 4.278335 2.301683 1.811407 0.000000 21 H 3.892052 2.545160 1.794083 2.279580 2.819166 22 H 4.861113 4.358652 2.955723 3.629346 2.238301 23 H 4.117648 2.535792 2.088003 4.507109 3.601127 21 22 23 21 H 0.000000 22 H 4.196840 0.000000 23 H 3.567545 2.699436 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.118507 -0.159475 0.294303 2 8 0 -2.289467 2.046846 0.013220 3 8 0 -1.716697 -2.337506 0.004283 4 6 0 -1.336519 -1.202824 -0.232898 5 6 0 -0.216313 -0.621061 -1.020339 6 6 0 -0.363892 0.777844 -0.957443 7 6 0 -1.608108 1.059083 -0.196703 8 6 0 1.352643 -1.294761 0.236168 9 6 0 0.918262 -0.665192 1.430644 10 6 0 0.923887 0.732093 1.481004 11 6 0 1.284918 1.425387 0.349413 12 6 0 2.295854 0.868950 -0.607803 13 6 0 2.440000 -0.646964 -0.542041 14 1 0 1.226472 -2.383022 0.094858 15 1 0 0.467701 -1.244318 2.252767 16 1 0 0.542072 1.256779 2.370528 17 1 0 1.139670 2.515533 0.311686 18 1 0 2.042373 1.176646 -1.659548 19 1 0 3.404582 -0.900835 -0.020601 20 1 0 2.490322 -1.079410 -1.574124 21 1 0 3.291347 1.346918 -0.382911 22 1 0 0.268571 -1.181805 -1.825771 23 1 0 -0.020132 1.499262 -1.701345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590391 0.8437162 0.6466351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9350300089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.026650 -0.001240 -0.005008 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.475557996411E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 8 0.001834163 -0.003432439 -0.001022945 2 8 -0.005108182 -0.002074336 0.000983979 3 8 0.001774077 -0.001300692 0.002170510 4 6 0.002087464 -0.000768805 -0.003751007 5 6 0.001571907 -0.000006715 0.001985785 6 6 -0.003021181 0.003341016 0.000102140 7 6 0.004305091 0.001747617 0.001885940 8 6 -0.013738695 -0.022550231 0.006336980 9 6 0.012591524 0.015518477 -0.002694454 10 6 0.009907109 -0.010240925 0.011816665 11 6 -0.003515059 0.019374549 -0.011260922 12 6 -0.002352324 0.000126077 -0.000432105 13 6 -0.004904198 -0.000596842 0.000867125 14 1 -0.002519632 -0.001972337 0.000247740 15 1 0.001049931 0.002158504 -0.001520124 16 1 0.001084528 -0.001422138 -0.001950812 17 1 -0.000672719 0.000808845 -0.002481956 18 1 -0.000635461 -0.000191447 0.001086186 19 1 0.000248976 0.002256033 0.000019456 20 1 -0.000441460 0.001230758 -0.000103673 21 1 0.000754423 -0.001735910 0.000533755 22 1 0.000412259 -0.001208675 -0.002931080 23 1 -0.000712541 0.000939615 0.000112816 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550231 RMS 0.005668064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022063566 RMS 0.002551400 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 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 --- -0.05412 -0.00328 0.00485 0.01017 0.01787 Eigenvalues --- 0.01854 0.02004 0.02433 0.02665 0.02777 Eigenvalues --- 0.02924 0.03292 0.03377 0.03847 0.03880 Eigenvalues --- 0.04156 0.05017 0.05328 0.05551 0.06054 Eigenvalues --- 0.06354 0.06505 0.07147 0.07466 0.07608 Eigenvalues --- 0.08181 0.08768 0.09109 0.10292 0.10581 Eigenvalues --- 0.11578 0.11999 0.13965 0.14075 0.15519 Eigenvalues --- 0.16122 0.18123 0.19052 0.22064 0.24318 Eigenvalues --- 0.25034 0.26757 0.29003 0.30090 0.30628 Eigenvalues --- 0.31299 0.31359 0.31447 0.31935 0.32683 Eigenvalues --- 0.32704 0.32866 0.33025 0.33292 0.34099 Eigenvalues --- 0.35666 0.38821 0.42028 0.43772 0.51899 Eigenvalues --- 0.61243 0.96431 1.014731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 R27 1 0.47608 0.44326 0.25688 0.18883 0.17586 D14 R6 D55 D30 D54 1 -0.16568 -0.13987 -0.13007 0.12285 -0.11752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00223 -0.02159 -0.00057 -0.05412 2 R2 0.00240 -0.01545 0.00001 -0.00328 3 R3 0.00093 -0.01885 -0.00078 0.00485 4 R4 0.00036 -0.02069 -0.00047 0.01017 5 R5 0.00630 -0.01632 -0.00143 0.01787 6 R6 0.07346 -0.13987 -0.00029 0.01854 7 R7 -0.19119 0.44326 0.00123 0.02004 8 R8 0.00989 -0.00198 0.00023 0.02433 9 R9 0.01374 -0.02525 -0.00016 0.02665 10 R10 -0.22403 0.47608 -0.00065 0.02777 11 R11 0.01377 -0.00945 0.00027 0.02924 12 R12 0.34139 0.25688 -0.00052 0.03292 13 R13 0.04383 -0.10053 -0.00082 0.03377 14 R14 0.01630 0.00037 -0.00006 0.03847 15 R15 0.00678 -0.00169 0.00000 0.03880 16 R16 -0.03775 0.05360 0.00190 0.04156 17 R17 -0.00356 0.00085 -0.00177 0.05017 18 R18 0.05693 -0.09149 0.00161 0.05328 19 R19 -0.00834 0.00001 -0.00242 0.05551 20 R20 0.02194 -0.01005 -0.00049 0.06054 21 R21 0.00819 -0.00522 0.00108 0.06354 22 R22 0.00328 -0.00746 -0.00128 0.06505 23 R23 -0.00237 -0.00196 0.00074 0.07147 24 R24 -0.00343 0.00004 -0.00009 0.07466 25 R25 -0.00259 0.00351 -0.00167 0.07608 26 R26 -0.00309 -0.00707 0.00070 0.08181 27 R27 0.24839 0.17586 -0.00260 0.08768 28 A1 0.01296 -0.02141 -0.00242 0.09109 29 A2 -0.00067 -0.00527 0.00048 0.10292 30 A3 0.00432 -0.00229 -0.00049 0.10581 31 A4 -0.00384 0.00534 0.00351 0.11578 32 A5 -0.00669 0.01187 -0.00134 0.11999 33 A6 0.08397 -0.05639 0.00129 0.13965 34 A7 -0.01885 0.03480 -0.00044 0.14075 35 A8 -0.01121 -0.00878 -0.00022 0.15519 36 A9 -0.05943 0.01736 0.00284 0.16122 37 A10 0.10204 -0.06368 -0.00117 0.18123 38 A11 -0.01392 0.01847 0.00399 0.19052 39 A12 0.00689 -0.01215 0.00562 0.22064 40 A13 -0.05043 0.01597 -0.00048 0.24318 41 A14 0.07139 0.00862 -0.00099 0.25034 42 A15 -0.03028 0.00660 0.00160 0.26757 43 A16 0.09869 -0.06970 -0.00207 0.29003 44 A17 -0.00467 -0.00762 -0.00105 0.30090 45 A18 0.00566 -0.00530 -0.00248 0.30628 46 A19 0.06968 -0.03828 -0.00011 0.31299 47 A20 -0.00011 0.00771 -0.00052 0.31359 48 A21 0.02564 0.09139 -0.00003 0.31447 49 A22 -0.09137 -0.01019 -0.00182 0.31935 50 A23 0.06993 -0.05907 0.00094 0.32683 51 A24 0.06766 -0.02272 -0.00142 0.32704 52 A25 0.02497 -0.06326 -0.00217 0.32866 53 A26 -0.04280 0.02040 0.00040 0.33025 54 A27 -0.02115 0.02283 0.00564 0.33292 55 A28 -0.00548 0.01914 0.00062 0.34099 56 A29 -0.02092 0.02741 0.00286 0.35666 57 A30 -0.00630 0.00963 0.02977 0.38821 58 A31 0.02985 -0.03817 -0.00647 0.42028 59 A32 -0.01398 0.01305 0.00386 0.43772 60 A33 0.03247 -0.05601 0.00451 0.51899 61 A34 -0.01691 0.04201 -0.00173 0.61243 62 A35 0.07522 -0.05192 -0.00100 0.96431 63 A36 0.06761 -0.02666 0.00595 1.01473 64 A37 0.02342 -0.04985 0.000001000.00000 65 A38 -0.04394 0.01561 0.000001000.00000 66 A39 -0.01965 0.01421 0.000001000.00000 67 A40 -0.00019 0.01934 0.000001000.00000 68 A41 -0.01632 0.00975 0.000001000.00000 69 A42 -0.00459 0.01903 0.000001000.00000 70 A43 0.00738 -0.01017 0.000001000.00000 71 A44 0.00540 -0.00230 0.000001000.00000 72 A45 0.00223 -0.00592 0.000001000.00000 73 A46 0.00778 -0.01241 0.000001000.00000 74 A47 -0.01775 0.01814 0.000001000.00000 75 A48 0.01148 -0.01434 0.000001000.00000 76 A49 -0.00765 0.01233 0.000001000.00000 77 A50 0.00536 -0.01479 0.000001000.00000 78 A51 0.01093 -0.00113 0.000001000.00000 79 A52 -0.00153 -0.00200 0.000001000.00000 80 A53 -0.06109 0.03460 0.000001000.00000 81 A54 -0.02380 0.02834 0.000001000.00000 82 A55 -0.09486 0.04185 0.000001000.00000 83 D1 -0.01792 -0.03092 0.000001000.00000 84 D2 -0.02289 -0.08627 0.000001000.00000 85 D3 0.03186 -0.02324 0.000001000.00000 86 D4 0.02184 0.03543 0.000001000.00000 87 D5 0.09498 0.05890 0.000001000.00000 88 D6 0.01459 0.10631 0.000001000.00000 89 D7 0.03301 0.07836 0.000001000.00000 90 D8 0.20259 -0.02702 0.000001000.00000 91 D9 0.00849 0.03638 0.000001000.00000 92 D10 0.02691 0.00842 0.000001000.00000 93 D11 0.19648 -0.09696 0.000001000.00000 94 D12 0.00000 -0.08334 0.000001000.00000 95 D13 0.07738 -0.07179 0.000001000.00000 96 D14 0.19219 -0.16568 0.000001000.00000 97 D15 -0.08877 -0.02060 0.000001000.00000 98 D16 -0.01139 -0.00905 0.000001000.00000 99 D17 0.10342 -0.10293 0.000001000.00000 100 D18 -0.18463 0.06345 0.000001000.00000 101 D19 -0.10725 0.07500 0.000001000.00000 102 D20 0.00756 -0.01888 0.000001000.00000 103 D21 -0.02714 0.02766 0.000001000.00000 104 D22 -0.00979 0.02210 0.000001000.00000 105 D23 -0.02398 0.01933 0.000001000.00000 106 D24 0.00160 0.01200 0.000001000.00000 107 D25 0.01895 0.00644 0.000001000.00000 108 D26 0.00475 0.00367 0.000001000.00000 109 D27 -0.01990 -0.00003 0.000001000.00000 110 D28 -0.00255 -0.00558 0.000001000.00000 111 D29 -0.01674 -0.00835 0.000001000.00000 112 D30 -0.09890 0.12285 0.000001000.00000 113 D31 0.11041 -0.03753 0.000001000.00000 114 D32 -0.01432 0.03442 0.000001000.00000 115 D33 -0.02693 0.11053 0.000001000.00000 116 D34 0.02804 -0.00903 0.000001000.00000 117 D35 -0.04755 0.03671 0.000001000.00000 118 D36 -0.06016 0.11282 0.000001000.00000 119 D37 -0.19784 0.11272 0.000001000.00000 120 D38 -0.21045 0.18883 0.000001000.00000 121 D39 -0.15548 0.06927 0.000001000.00000 122 D40 0.02814 -0.00305 0.000001000.00000 123 D41 0.00388 0.00235 0.000001000.00000 124 D42 0.01991 0.01141 0.000001000.00000 125 D43 0.04305 0.01580 0.000001000.00000 126 D44 0.01879 0.02120 0.000001000.00000 127 D45 0.03482 0.03025 0.000001000.00000 128 D46 0.05087 0.00251 0.000001000.00000 129 D47 0.02660 0.00791 0.000001000.00000 130 D48 0.04263 0.01697 0.000001000.00000 131 D49 -0.04849 0.08929 0.000001000.00000 132 D50 -0.03570 0.08342 0.000001000.00000 133 D51 -0.04722 0.08911 0.000001000.00000 134 D52 0.03609 -0.06243 0.000001000.00000 135 D53 0.06087 -0.07498 0.000001000.00000 136 D54 0.14419 -0.11752 0.000001000.00000 137 D55 0.16898 -0.13007 0.000001000.00000 138 D56 -0.03301 0.04505 0.000001000.00000 139 D57 -0.00822 0.03251 0.000001000.00000 140 D58 -0.02600 0.03206 0.000001000.00000 141 D59 -0.02224 0.01506 0.000001000.00000 142 D60 -0.02157 0.01101 0.000001000.00000 143 D61 -0.13607 0.10880 0.000001000.00000 144 D62 -0.13232 0.09180 0.000001000.00000 145 D63 -0.13165 0.08775 0.000001000.00000 146 D64 0.03720 -0.04794 0.000001000.00000 147 D65 0.04096 -0.06495 0.000001000.00000 148 D66 0.04163 -0.06899 0.000001000.00000 149 D67 0.00312 0.02153 0.000001000.00000 150 D68 0.01736 0.01519 0.000001000.00000 151 D69 -0.01852 0.03020 0.000001000.00000 152 D70 -0.00428 0.02386 0.000001000.00000 153 D71 -0.03934 0.02044 0.000001000.00000 154 D72 -0.15690 0.08096 0.000001000.00000 155 D73 0.02997 -0.06737 0.000001000.00000 156 D74 -0.05709 0.03359 0.000001000.00000 157 D75 -0.17464 0.09411 0.000001000.00000 158 D76 0.01223 -0.05422 0.000001000.00000 159 D77 -0.06848 0.06184 0.000001000.00000 160 D78 -0.05354 0.05316 0.000001000.00000 161 D79 0.02721 -0.00961 0.000001000.00000 162 D80 0.01883 0.00919 0.000001000.00000 163 D81 0.02976 -0.00112 0.000001000.00000 164 D82 0.15146 -0.08494 0.000001000.00000 165 D83 0.14308 -0.06614 0.000001000.00000 166 D84 0.15401 -0.07645 0.000001000.00000 167 D85 -0.03246 0.05704 0.000001000.00000 168 D86 -0.04083 0.07585 0.000001000.00000 169 D87 -0.02991 0.06553 0.000001000.00000 170 D88 -0.00925 -0.00737 0.000001000.00000 171 D89 -0.01617 0.00912 0.000001000.00000 172 D90 -0.02395 0.02113 0.000001000.00000 173 D91 0.00440 -0.03759 0.000001000.00000 174 D92 -0.00253 -0.02110 0.000001000.00000 175 D93 -0.01030 -0.00909 0.000001000.00000 176 D94 -0.00914 -0.01817 0.000001000.00000 177 D95 -0.01607 -0.00168 0.000001000.00000 178 D96 -0.02384 0.01033 0.000001000.00000 179 D97 -0.01311 0.03909 0.000001000.00000 180 D98 0.00736 0.00774 0.000001000.00000 181 D99 -0.00437 0.02743 0.000001000.00000 182 D100 -0.09748 0.03691 0.000001000.00000 RFO step: Lambda0=6.043160572D-06 Lambda=-3.89267172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06328153 RMS(Int)= 0.00253284 Iteration 2 RMS(Cart)= 0.00299565 RMS(Int)= 0.00090263 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00090263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65775 0.00054 0.00000 0.00211 0.00190 2.65965 R2 2.66343 0.00299 0.00000 0.00269 0.00263 2.66606 R3 2.30205 0.00419 0.00000 0.00303 0.00303 2.30508 R4 2.30538 0.00261 0.00000 0.00095 0.00095 2.30634 R5 2.81142 0.00359 0.00000 0.00509 0.00498 2.81641 R6 2.66087 0.00093 0.00000 -0.00041 -0.00118 2.65969 R7 4.00618 0.00237 0.00000 0.03287 0.03078 4.03696 R8 2.06860 -0.00028 0.00000 -0.00111 -0.00085 2.06775 R9 2.80667 0.00261 0.00000 0.00343 0.00287 2.80954 R10 4.15987 -0.00201 0.00000 -0.00400 -0.00602 4.15385 R11 2.06318 0.00096 0.00000 0.00044 0.00044 2.06362 R12 6.33919 -0.00110 0.00000 -0.11022 -0.10835 6.23084 R13 2.68036 -0.02206 0.00000 -0.03433 -0.03353 2.64682 R14 2.80775 0.00531 0.00000 0.00978 0.00886 2.81661 R15 2.08744 -0.00242 0.00000 -0.00287 -0.00287 2.08457 R16 2.64222 -0.00151 0.00000 -0.00153 -0.00016 2.64207 R17 2.08237 -0.00201 0.00000 -0.00224 -0.00224 2.08013 R18 2.59897 0.01597 0.00000 0.02149 0.02119 2.62016 R19 2.08070 0.00091 0.00000 0.00038 0.00027 2.08097 R20 2.83325 -0.00647 0.00000 -0.01003 -0.01033 2.82292 R21 2.07950 0.00161 0.00000 0.00184 0.00184 2.08134 R22 2.88027 -0.00169 0.00000 -0.00237 -0.00287 2.87739 R23 2.12550 -0.00107 0.00000 -0.00313 -0.00313 2.12237 R24 2.12964 -0.00113 0.00000 -0.00114 -0.00114 2.12850 R25 2.12690 0.00079 0.00000 0.00053 0.00053 2.12743 R26 2.11678 0.00128 0.00000 0.00227 0.00294 2.11972 R27 4.22978 0.00243 0.00000 0.02371 0.02558 4.25536 A1 1.88541 -0.00076 0.00000 -0.00020 -0.00052 1.88489 A2 2.03068 0.00016 0.00000 -0.00040 -0.00021 2.03046 A3 1.90389 -0.00066 0.00000 -0.00030 -0.00066 1.90323 A4 2.34795 0.00055 0.00000 0.00102 0.00118 2.34914 A5 1.86078 0.00204 0.00000 0.00238 0.00247 1.86325 A6 1.69036 -0.00080 0.00000 0.04074 0.04152 1.73188 A7 2.12076 -0.00064 0.00000 -0.01301 -0.01290 2.10786 A8 1.94637 -0.00191 0.00000 -0.02567 -0.02732 1.91905 A9 2.19965 -0.00149 0.00000 0.00054 0.00060 2.20024 A10 1.51626 0.00246 0.00000 0.00647 0.00666 1.52291 A11 1.87424 -0.00240 0.00000 -0.00189 -0.00186 1.87238 A12 1.81343 0.00040 0.00000 0.02524 0.02389 1.83732 A13 2.20561 0.00173 0.00000 -0.00245 -0.00245 2.20316 A14 1.84179 0.00170 0.00000 -0.05675 -0.05645 1.78533 A15 2.08018 0.00122 0.00000 0.01222 0.01257 2.09275 A16 1.54509 -0.00255 0.00000 0.01168 0.01188 1.55697 A17 2.02468 -0.00060 0.00000 0.00250 0.00187 2.02654 A18 1.89451 0.00190 0.00000 0.00350 0.00338 1.89790 A19 1.58726 -0.00100 0.00000 -0.03319 -0.03300 1.55426 A20 2.36081 -0.00125 0.00000 -0.00369 -0.00335 2.35746 A21 1.75061 0.00002 0.00000 -0.03380 -0.03247 1.71814 A22 1.43658 0.00039 0.00000 0.03730 0.03553 1.47211 A23 1.70261 0.00289 0.00000 -0.00929 -0.00968 1.69292 A24 1.66356 -0.00130 0.00000 0.00180 0.00052 1.66408 A25 1.72412 -0.00083 0.00000 -0.00962 -0.00911 1.71501 A26 2.06200 0.00186 0.00000 0.01870 0.01859 2.08059 A27 2.10603 -0.00273 0.00000 -0.00886 -0.00871 2.09732 A28 2.03322 0.00055 0.00000 -0.00216 -0.00196 2.03126 A29 2.06312 0.00177 0.00000 0.00052 -0.00067 2.06245 A30 2.11793 -0.00293 0.00000 -0.00693 -0.00646 2.11146 A31 2.09437 0.00116 0.00000 0.00478 0.00533 2.09970 A32 2.06597 -0.00143 0.00000 0.00013 -0.00044 2.06554 A33 2.09893 0.00175 0.00000 -0.00530 -0.00381 2.09512 A34 2.11242 -0.00036 0.00000 0.00256 0.00128 2.11370 A35 1.71485 -0.00313 0.00000 0.00622 0.00578 1.72063 A36 1.58764 0.00328 0.00000 0.02057 0.01953 1.60717 A37 1.74386 -0.00078 0.00000 -0.01933 -0.01873 1.72512 A38 2.11206 -0.00185 0.00000 -0.01299 -0.01287 2.09919 A39 2.08627 0.00250 0.00000 0.00532 0.00530 2.09157 A40 2.02059 -0.00044 0.00000 0.00454 0.00483 2.02542 A41 1.98815 -0.00281 0.00000 -0.00168 -0.00442 1.98373 A42 1.92145 -0.00013 0.00000 0.00400 0.00438 1.92583 A43 1.88684 0.00138 0.00000 -0.00826 -0.00699 1.87985 A44 1.91107 0.00167 0.00000 0.00416 0.00508 1.91614 A45 1.90675 0.00024 0.00000 -0.00275 -0.00206 1.90469 A46 1.84383 -0.00016 0.00000 0.00479 0.00439 1.84821 A47 1.96819 0.00225 0.00000 0.01332 0.01175 1.97994 A48 1.86105 -0.00032 0.00000 0.00889 0.00953 1.87058 A49 1.92532 -0.00021 0.00000 -0.00468 -0.00516 1.92016 A50 1.90221 -0.00026 0.00000 -0.00092 -0.00099 1.90122 A51 1.92673 -0.00166 0.00000 -0.00736 -0.00652 1.92020 A52 1.87684 0.00015 0.00000 -0.00974 -0.00918 1.86766 A53 1.13285 0.00110 0.00000 0.02732 0.02631 1.15916 A54 1.64753 0.00122 0.00000 0.05647 0.05343 1.70096 A55 1.91084 -0.00123 0.00000 -0.06459 -0.06818 1.84266 D1 -3.03608 -0.00148 0.00000 -0.04371 -0.04441 -3.08049 D2 0.07201 -0.00024 0.00000 -0.03573 -0.03542 0.03658 D3 2.96553 0.00133 0.00000 0.06045 0.06099 3.02651 D4 -0.10356 0.00079 0.00000 0.03435 0.03464 -0.06892 D5 -1.53830 0.00077 0.00000 0.00626 0.00847 -1.52983 D6 -0.01092 -0.00060 0.00000 0.02299 0.02229 0.01137 D7 1.99485 -0.00241 0.00000 0.01164 0.00975 2.00461 D8 -2.70829 -0.00008 0.00000 0.04265 0.04084 -2.66745 D9 3.08854 0.00094 0.00000 0.03298 0.03355 3.12210 D10 -1.18887 -0.00088 0.00000 0.02162 0.02102 -1.16785 D11 0.39118 0.00145 0.00000 0.05263 0.05210 0.44327 D12 -0.05126 0.00115 0.00000 -0.00162 -0.00079 -0.05205 D13 1.89474 0.00228 0.00000 -0.05484 -0.05444 1.84030 D14 -2.66768 -0.00008 0.00000 -0.02088 -0.02110 -2.68878 D15 -1.87624 0.00186 0.00000 -0.03911 -0.03823 -1.91447 D16 0.06976 0.00300 0.00000 -0.09233 -0.09188 -0.02211 D17 1.79053 0.00063 0.00000 -0.05837 -0.05854 1.73199 D18 2.62014 0.00094 0.00000 -0.02686 -0.02502 2.59513 D19 -1.71704 0.00208 0.00000 -0.08009 -0.07866 -1.79570 D20 0.00373 -0.00028 0.00000 -0.04612 -0.04533 -0.04160 D21 -1.01605 0.00110 0.00000 0.08113 0.08136 -0.93469 D22 -3.09916 -0.00107 0.00000 0.06328 0.06396 -3.03520 D23 1.12649 -0.00119 0.00000 0.06690 0.06755 1.19404 D24 0.91973 0.00245 0.00000 0.09567 0.09509 1.01482 D25 -1.16338 0.00028 0.00000 0.07782 0.07769 -1.08569 D26 3.06227 0.00016 0.00000 0.08144 0.08128 -3.13963 D27 -3.13444 0.00149 0.00000 0.09316 0.09245 -3.04199 D28 1.06563 -0.00068 0.00000 0.07531 0.07506 1.14068 D29 -0.99191 -0.00080 0.00000 0.07893 0.07864 -0.91326 D30 -2.29326 -0.00047 0.00000 -0.12187 -0.11910 -2.41236 D31 1.38262 -0.00083 0.00000 -0.09762 -0.09618 1.28644 D32 0.09714 -0.00127 0.00000 -0.02001 -0.02073 0.07641 D33 -2.95182 -0.00206 0.00000 -0.05385 -0.05466 -3.00648 D34 1.64015 -0.00248 0.00000 -0.04319 -0.04411 1.59604 D35 -1.82940 -0.00147 0.00000 -0.02284 -0.02265 -1.85205 D36 1.40482 -0.00225 0.00000 -0.05668 -0.05658 1.34825 D37 2.75804 0.00014 0.00000 -0.00718 -0.00691 2.75113 D38 -0.29092 -0.00064 0.00000 -0.04102 -0.04084 -0.33176 D39 -1.98214 -0.00107 0.00000 -0.03036 -0.03028 -2.01242 D40 -1.05832 0.00235 0.00000 0.08323 0.08369 -0.97463 D41 1.06299 0.00072 0.00000 0.07442 0.07498 1.13797 D42 3.09426 0.00086 0.00000 0.08121 0.08168 -3.10724 D43 0.91120 0.00050 0.00000 0.06949 0.06895 0.98015 D44 3.03251 -0.00113 0.00000 0.06069 0.06024 3.09275 D45 -1.21940 -0.00099 0.00000 0.06747 0.06693 -1.15247 D46 3.00460 0.00122 0.00000 0.07845 0.07840 3.08300 D47 -1.15727 -0.00041 0.00000 0.06964 0.06969 -1.08758 D48 0.87400 -0.00027 0.00000 0.07643 0.07638 0.95039 D49 1.57301 0.00178 0.00000 0.07170 0.07136 1.64437 D50 -2.67407 0.00096 0.00000 0.06352 0.06451 -2.60956 D51 -0.32225 -0.00026 0.00000 0.06466 0.06529 -0.25696 D52 -1.15185 -0.00076 0.00000 -0.01417 -0.01302 -1.16487 D53 1.85604 -0.00073 0.00000 -0.02778 -0.02710 1.82893 D54 0.59677 -0.00019 0.00000 -0.01305 -0.01379 0.58299 D55 -2.67853 -0.00016 0.00000 -0.02665 -0.02787 -2.70640 D56 -2.98331 -0.00084 0.00000 0.00602 0.00650 -2.97681 D57 0.02457 -0.00081 0.00000 -0.00758 -0.00758 0.01699 D58 1.06170 0.00071 0.00000 0.07656 0.07657 1.13827 D59 -3.13441 0.00149 0.00000 0.08897 0.08871 -3.04570 D60 -1.10148 0.00139 0.00000 0.08000 0.08047 -1.02101 D61 -0.70991 -0.00227 0.00000 0.08244 0.08369 -0.62622 D62 1.37717 -0.00148 0.00000 0.09485 0.09582 1.47300 D63 -2.87309 -0.00159 0.00000 0.08588 0.08759 -2.78550 D64 2.85201 -0.00081 0.00000 0.06613 0.06610 2.91811 D65 -1.34410 -0.00002 0.00000 0.07854 0.07824 -1.26586 D66 0.68883 -0.00013 0.00000 0.06957 0.07000 0.75883 D67 0.05655 -0.00037 0.00000 -0.01715 -0.01769 0.03886 D68 3.08314 -0.00076 0.00000 -0.04243 -0.04355 3.03958 D69 -2.95320 -0.00007 0.00000 -0.00282 -0.00277 -2.95597 D70 0.07338 -0.00046 0.00000 -0.02810 -0.02863 0.04475 D71 1.11079 0.00105 0.00000 -0.00172 -0.00221 1.10858 D72 -0.56727 -0.00051 0.00000 -0.02723 -0.02604 -0.59330 D73 2.96764 -0.00106 0.00000 -0.01914 -0.01923 2.94841 D74 -1.91487 0.00131 0.00000 0.02431 0.02429 -1.89058 D75 2.69026 -0.00025 0.00000 -0.00120 0.00047 2.69073 D76 -0.05802 -0.00080 0.00000 0.00688 0.00727 -0.05075 D77 -1.73085 -0.00042 0.00000 -0.02923 -0.02959 -1.76044 D78 1.29264 -0.00089 0.00000 -0.05537 -0.05631 1.23633 D79 -1.34690 0.00055 0.00000 0.07865 0.07941 -1.26749 D80 0.80736 0.00060 0.00000 0.08600 0.08623 0.89359 D81 2.81346 0.00110 0.00000 0.08923 0.08987 2.90333 D82 0.40249 -0.00133 0.00000 0.09694 0.09625 0.49874 D83 2.55675 -0.00129 0.00000 0.10429 0.10308 2.65983 D84 -1.72033 -0.00079 0.00000 0.10752 0.10671 -1.61362 D85 -3.11842 -0.00016 0.00000 0.08951 0.08999 -3.02843 D86 -0.96416 -0.00011 0.00000 0.09685 0.09681 -0.86734 D87 1.04195 0.00039 0.00000 0.10008 0.10045 1.14240 D88 0.21832 -0.00111 0.00000 -0.12379 -0.12419 0.09413 D89 -1.84480 -0.00193 0.00000 -0.14247 -0.14283 -1.98763 D90 2.38072 -0.00099 0.00000 -0.12574 -0.12734 2.25339 D91 -1.94157 -0.00020 0.00000 -0.13103 -0.13064 -2.07220 D92 2.27850 -0.00102 0.00000 -0.14971 -0.14928 2.12922 D93 0.22084 -0.00008 0.00000 -0.13298 -0.13378 0.08705 D94 2.33007 -0.00106 0.00000 -0.13753 -0.13755 2.19252 D95 0.26695 -0.00188 0.00000 -0.15621 -0.15619 0.11076 D96 -1.79071 -0.00094 0.00000 -0.13949 -0.14070 -1.93141 D97 0.70178 0.00009 0.00000 -0.08664 -0.08788 0.61390 D98 -1.48516 -0.00147 0.00000 -0.09513 -0.09462 -1.57977 D99 2.72485 -0.00032 0.00000 -0.08405 -0.08442 2.64042 D100 0.20034 -0.00108 0.00000 0.13777 0.13696 0.33730 Item Value Threshold Converged? Maximum Force 0.022064 0.000450 NO RMS Force 0.002551 0.000300 NO Maximum Displacement 0.247234 0.001800 NO RMS Displacement 0.063200 0.001200 NO Predicted change in Energy=-2.940070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.076496 -7.132331 0.513973 2 8 0 -3.077007 -6.942615 -0.463336 3 8 0 0.971002 -6.784007 1.339150 4 6 0 -0.080164 -6.265016 0.999705 5 6 0 -0.583537 -4.863531 0.939041 6 6 0 -1.892629 -4.924431 0.425733 7 6 0 -2.173741 -6.347705 0.100664 8 6 0 -0.639804 -4.428878 3.029867 9 6 0 -1.417351 -5.529393 3.412066 10 6 0 -2.744677 -5.583036 2.976094 11 6 0 -3.207987 -4.569786 2.150784 12 6 0 -2.704130 -3.173370 2.317118 13 6 0 -1.290328 -3.096559 2.877238 14 1 0 0.446742 -4.424916 3.220258 15 1 0 -0.963834 -6.394831 3.919028 16 1 0 -3.354974 -6.477519 3.176290 17 1 0 -4.181243 -4.675902 1.646217 18 1 0 -2.756920 -2.620401 1.340998 19 1 0 -1.327394 -2.625661 3.899139 20 1 0 -0.657404 -2.431851 2.232413 21 1 0 -3.407078 -2.636292 3.014317 22 1 0 0.110110 -4.023507 0.836590 23 1 0 -2.411798 -4.129829 -0.114251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234540 0.000000 3 O 2.234836 4.434015 0.000000 4 C 1.407426 3.403042 1.220461 0.000000 5 C 2.360327 3.536473 2.502980 1.490378 0.000000 6 C 2.355564 2.503251 3.534506 2.326293 1.407449 7 C 1.410818 1.219797 3.407875 2.279950 2.331179 8 C 3.718747 4.945837 3.316603 2.793951 2.136269 9 C 3.329344 4.446391 3.402245 2.854592 2.693412 10 C 3.353384 3.713297 4.234169 3.386863 3.055781 11 C 3.713360 3.532860 4.798487 3.739260 2.905571 12 C 4.644771 4.698635 5.244017 4.263690 3.041817 13 C 4.681687 5.398499 4.590926 3.876693 2.716311 14 H 4.119991 5.685462 3.062471 2.931630 2.541222 15 H 3.485828 4.895986 3.248202 3.052896 3.371917 16 H 3.564852 3.679735 4.709892 3.937900 3.910384 17 H 4.117702 3.287481 5.575305 4.445459 3.671346 18 H 4.885213 4.694636 5.588651 4.534834 3.149094 19 H 5.642018 6.381882 5.397037 4.817386 3.784648 20 H 5.022269 5.785200 4.731902 4.067669 2.755238 21 H 5.647805 5.545037 6.259178 5.319272 4.152077 22 H 3.343187 4.513171 2.934972 2.255476 1.094204 23 H 3.345551 2.911379 4.538763 3.352079 2.233893 6 7 8 9 10 6 C 0.000000 7 C 1.486742 0.000000 8 C 2.932006 3.822968 0.000000 9 C 3.083837 3.493871 1.400639 0.000000 10 C 2.768409 3.029650 2.401138 1.398121 0.000000 11 C 2.198123 2.904075 2.718125 2.391245 1.386531 12 C 2.702237 3.907733 2.519078 2.899233 2.498476 13 C 3.116690 4.365744 1.490487 2.494165 2.882268 14 H 3.678524 4.505098 1.103108 2.175202 3.403823 15 H 3.902287 4.005745 2.181874 1.100759 2.172450 16 H 3.480819 3.297216 3.404485 2.170003 1.101200 17 H 2.605590 3.035411 3.810157 3.389065 2.157588 18 H 2.625502 3.971312 3.256540 3.813922 3.383917 19 H 4.203378 5.385009 2.116602 2.945674 3.406871 20 H 3.317052 4.709304 2.150433 3.400569 3.852238 21 H 3.772255 4.876995 3.297182 3.533730 3.020519 22 H 2.234151 3.340577 2.353118 3.351702 3.893509 23 H 1.092021 2.240944 3.621446 3.922067 3.431158 11 12 13 14 15 11 C 0.000000 12 C 1.493826 0.000000 13 C 2.524984 1.522652 0.000000 14 H 3.810748 3.508564 2.213506 0.000000 15 H 3.390236 3.996568 3.474265 2.521619 0.000000 16 H 2.170879 3.475511 3.972793 4.320666 2.505205 17 H 1.101397 2.211238 3.516692 4.894777 4.297919 18 H 2.158544 1.123108 2.176615 4.129328 4.909961 19 H 3.220713 2.167528 1.125789 2.616440 3.786715 20 H 3.329099 2.178558 1.121709 2.483402 4.317844 21 H 2.126905 1.126355 2.170545 4.253647 4.573244 22 H 3.610442 3.291602 2.642859 2.440558 4.034595 23 H 2.440873 2.629035 3.357729 4.401963 4.847078 16 17 18 19 20 16 H 0.000000 17 H 2.503930 0.000000 18 H 4.313157 2.519313 0.000000 19 H 4.412528 4.174158 2.930471 0.000000 20 H 4.953304 4.218629 2.288699 1.806772 0.000000 21 H 3.844994 2.575080 1.795259 2.260112 2.865987 22 H 4.848008 4.415521 3.231563 3.660546 2.251837 23 H 4.150769 2.555069 2.124907 4.421058 3.386423 21 22 23 21 H 0.000000 22 H 4.363195 0.000000 23 H 3.606823 2.697299 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.140190 -0.102347 0.264660 2 8 0 -2.177123 2.120032 0.034798 3 8 0 -1.793199 -2.297325 0.027670 4 6 0 -1.385356 -1.178298 -0.238729 5 6 0 -0.244515 -0.642145 -1.033869 6 6 0 -0.333684 0.761287 -0.976047 7 6 0 -1.564230 1.094456 -0.211092 8 6 0 1.372409 -1.320780 0.186236 9 6 0 0.921893 -0.765785 1.390729 10 6 0 0.889102 0.627349 1.504062 11 6 0 1.258893 1.386218 0.404134 12 6 0 2.326355 0.900747 -0.521262 13 6 0 2.434617 -0.616640 -0.586713 14 1 0 1.267327 -2.403142 0.001039 15 1 0 0.473682 -1.397390 2.172940 16 1 0 0.451252 1.097548 2.398401 17 1 0 1.071166 2.471486 0.398985 18 1 0 2.167034 1.315389 -1.552796 19 1 0 3.424932 -0.931192 -0.153430 20 1 0 2.421170 -0.956837 -1.655504 21 1 0 3.307065 1.325810 -0.166010 22 1 0 0.193896 -1.226734 -1.848322 23 1 0 0.053682 1.463717 -1.717026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553152 0.8465872 0.6466203 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8325129623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.012645 0.002228 0.009229 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502226081945E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000372790 -0.000936024 -0.000746690 2 8 -0.001633885 -0.000327552 0.001577715 3 8 0.000193125 -0.000459605 0.000961442 4 6 0.001128540 -0.000321056 -0.002493404 5 6 0.000965358 -0.000398615 -0.000014686 6 6 -0.000667009 0.000606530 0.000383710 7 6 0.001997700 0.000201946 0.001530585 8 6 -0.005155151 -0.006703492 0.002805622 9 6 0.003491840 0.006122260 -0.000582715 10 6 0.002842182 -0.003459106 0.002705911 11 6 -0.001358035 0.006790931 -0.003170800 12 6 -0.001102801 -0.000354899 -0.000079964 13 6 -0.000611466 -0.000845681 0.000302160 14 1 -0.000812807 -0.000542691 0.000108546 15 1 0.000349116 0.000498596 -0.000504252 16 1 0.000530949 -0.000284935 -0.001640444 17 1 -0.000020129 0.000256752 -0.001160582 18 1 -0.000342359 -0.000255906 0.000183307 19 1 0.000432521 0.000776465 -0.000061219 20 1 -0.000120075 0.000496358 0.000160799 21 1 0.000157339 -0.000748661 0.000399709 22 1 0.000014625 -0.000467619 -0.001047197 23 1 -0.000652368 0.000356006 0.000382447 ------------------------------------------------------------------- Cartesian Forces: Max 0.006790931 RMS 0.001908992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007253285 RMS 0.000840525 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 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05446 -0.00896 0.00212 0.00967 0.01765 Eigenvalues --- 0.01862 0.01914 0.02386 0.02640 0.02755 Eigenvalues --- 0.02915 0.03261 0.03354 0.03792 0.03874 Eigenvalues --- 0.04176 0.04984 0.05342 0.05525 0.06142 Eigenvalues --- 0.06364 0.06625 0.07120 0.07459 0.07696 Eigenvalues --- 0.08280 0.08759 0.09131 0.10231 0.10523 Eigenvalues --- 0.11614 0.11949 0.13996 0.14051 0.15460 Eigenvalues --- 0.16087 0.18220 0.19044 0.22141 0.24393 Eigenvalues --- 0.25049 0.26824 0.29065 0.30081 0.30706 Eigenvalues --- 0.31298 0.31367 0.31446 0.31967 0.32671 Eigenvalues --- 0.32705 0.32792 0.33029 0.33299 0.34098 Eigenvalues --- 0.35694 0.40699 0.42290 0.43915 0.51980 Eigenvalues --- 0.61308 0.96431 1.015081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 R27 1 0.47613 0.44306 0.26117 0.18722 0.17538 D14 R6 D55 D30 D54 1 -0.16419 -0.13950 -0.13010 0.12309 -0.11905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00299 -0.02172 -0.00029 -0.05446 2 R2 0.00213 -0.01518 -0.00196 -0.00896 3 R3 0.00040 -0.01889 -0.00151 0.00212 4 R4 0.00020 -0.02065 0.00007 0.00967 5 R5 0.00567 -0.01672 -0.00078 0.01765 6 R6 0.07347 -0.13950 -0.00019 0.01862 7 R7 -0.19221 0.44306 -0.00068 0.01914 8 R8 0.01174 -0.00267 0.00024 0.02386 9 R9 0.01249 -0.02547 -0.00018 0.02640 10 R10 -0.22156 0.47613 0.00026 0.02755 11 R11 0.01357 -0.00945 0.00011 0.02915 12 R12 0.36225 0.26117 0.00029 0.03261 13 R13 0.04924 -0.10031 -0.00053 0.03354 14 R14 0.01647 -0.00011 -0.00023 0.03792 15 R15 0.00723 -0.00164 -0.00047 0.03874 16 R16 -0.03846 0.05339 0.00092 0.04176 17 R17 -0.00314 0.00086 -0.00091 0.04984 18 R18 0.05302 -0.09110 0.00076 0.05342 19 R19 -0.00925 -0.00030 -0.00105 0.05525 20 R20 0.02158 -0.00862 -0.00008 0.06142 21 R21 0.00780 -0.00518 0.00008 0.06364 22 R22 0.00331 -0.00755 -0.00035 0.06625 23 R23 -0.00181 -0.00192 0.00076 0.07120 24 R24 -0.00319 0.00002 0.00043 0.07459 25 R25 -0.00266 0.00352 -0.00036 0.07696 26 R26 -0.00667 -0.00706 0.00040 0.08280 27 R27 0.24487 0.17538 -0.00129 0.08759 28 A1 0.01328 -0.02216 -0.00145 0.09131 29 A2 -0.00047 -0.00418 -0.00009 0.10231 30 A3 0.00420 -0.00374 -0.00055 0.10523 31 A4 -0.00391 0.00633 0.00168 0.11614 32 A5 -0.00842 0.01242 -0.00037 0.11949 33 A6 0.07754 -0.05723 0.00012 0.13996 34 A7 -0.02194 0.03705 0.00062 0.14051 35 A8 -0.00657 -0.00794 -0.00090 0.15460 36 A9 -0.05687 0.01778 0.00008 0.16087 37 A10 0.10045 -0.06531 -0.00039 0.18220 38 A11 -0.01161 0.01740 0.00103 0.19044 39 A12 0.00212 -0.01302 0.00260 0.22141 40 A13 -0.05111 0.01678 -0.00044 0.24393 41 A14 0.07915 0.00959 -0.00040 0.25049 42 A15 -0.02967 0.00567 0.00132 0.26824 43 A16 0.09823 -0.06969 -0.00025 0.29065 44 A17 -0.00321 -0.00686 0.00001 0.30081 45 A18 0.00355 -0.00493 -0.00094 0.30706 46 A19 0.07679 -0.03670 0.00029 0.31298 47 A20 -0.00007 0.00850 0.00009 0.31367 48 A21 0.03033 0.09246 0.00010 0.31446 49 A22 -0.09698 -0.01280 -0.00093 0.31967 50 A23 0.07070 -0.05890 0.00043 0.32671 51 A24 0.06754 -0.02373 -0.00026 0.32705 52 A25 0.02554 -0.06240 -0.00065 0.32792 53 A26 -0.04526 0.01896 0.00006 0.33029 54 A27 -0.01791 0.02046 0.00185 0.33299 55 A28 -0.00361 0.01981 0.00033 0.34098 56 A29 -0.01984 0.02740 0.00109 0.35694 57 A30 -0.00541 0.00964 0.00753 0.40699 58 A31 0.02840 -0.03806 -0.00454 0.42290 59 A32 -0.01429 0.01292 0.00261 0.43915 60 A33 0.03133 -0.05551 0.00174 0.51980 61 A34 -0.01460 0.04128 -0.00132 0.61308 62 A35 0.07484 -0.05168 -0.00001 0.96431 63 A36 0.06445 -0.02633 0.00117 1.01508 64 A37 0.02607 -0.04927 0.000001000.00000 65 A38 -0.04447 0.01749 0.000001000.00000 66 A39 -0.01948 0.01436 0.000001000.00000 67 A40 -0.00053 0.01784 0.000001000.00000 68 A41 -0.01724 0.01061 0.000001000.00000 69 A42 -0.00484 0.01858 0.000001000.00000 70 A43 0.00921 -0.01004 0.000001000.00000 71 A44 0.00517 -0.00314 0.000001000.00000 72 A45 0.00293 -0.00569 0.000001000.00000 73 A46 0.00662 -0.01244 0.000001000.00000 74 A47 -0.01729 0.01609 0.000001000.00000 75 A48 0.00827 -0.01396 0.000001000.00000 76 A49 -0.00618 0.01239 0.000001000.00000 77 A50 0.00552 -0.01472 0.000001000.00000 78 A51 0.00995 0.00065 0.000001000.00000 79 A52 0.00076 -0.00221 0.000001000.00000 80 A53 -0.06400 0.03258 0.000001000.00000 81 A54 -0.03276 0.02781 0.000001000.00000 82 A55 -0.07360 0.03934 0.000001000.00000 83 D1 -0.01020 -0.03243 0.000001000.00000 84 D2 -0.01649 -0.08659 0.000001000.00000 85 D3 0.02052 -0.02189 0.000001000.00000 86 D4 0.01568 0.03684 0.000001000.00000 87 D5 0.09206 0.06270 0.000001000.00000 88 D6 0.01033 0.10616 0.000001000.00000 89 D7 0.03178 0.07833 0.000001000.00000 90 D8 0.19280 -0.02623 0.000001000.00000 91 D9 0.00253 0.03774 0.000001000.00000 92 D10 0.02397 0.00990 0.000001000.00000 93 D11 0.18500 -0.09465 0.000001000.00000 94 D12 0.00009 -0.08178 0.000001000.00000 95 D13 0.08492 -0.06970 0.000001000.00000 96 D14 0.19386 -0.16419 0.000001000.00000 97 D15 -0.08195 -0.01872 0.000001000.00000 98 D16 0.00288 -0.00664 0.000001000.00000 99 D17 0.11182 -0.10113 0.000001000.00000 100 D18 -0.18178 0.06618 0.000001000.00000 101 D19 -0.09695 0.07826 0.000001000.00000 102 D20 0.01198 -0.01623 0.000001000.00000 103 D21 -0.03881 0.02986 0.000001000.00000 104 D22 -0.01854 0.02575 0.000001000.00000 105 D23 -0.03386 0.02181 0.000001000.00000 106 D24 -0.01496 0.01506 0.000001000.00000 107 D25 0.00532 0.01095 0.000001000.00000 108 D26 -0.01001 0.00701 0.000001000.00000 109 D27 -0.03586 0.00512 0.000001000.00000 110 D28 -0.01559 0.00102 0.000001000.00000 111 D29 -0.03092 -0.00292 0.000001000.00000 112 D30 -0.07871 0.12309 0.000001000.00000 113 D31 0.12494 -0.03651 0.000001000.00000 114 D32 -0.01032 0.03209 0.000001000.00000 115 D33 -0.01640 0.10750 0.000001000.00000 116 D34 0.03740 -0.01074 0.000001000.00000 117 D35 -0.04135 0.03642 0.000001000.00000 118 D36 -0.04742 0.11184 0.000001000.00000 119 D37 -0.19732 0.11181 0.000001000.00000 120 D38 -0.20340 0.18722 0.000001000.00000 121 D39 -0.14960 0.06898 0.000001000.00000 122 D40 0.01390 0.00103 0.000001000.00000 123 D41 -0.00871 0.00676 0.000001000.00000 124 D42 0.00627 0.01399 0.000001000.00000 125 D43 0.03223 0.01921 0.000001000.00000 126 D44 0.00962 0.02494 0.000001000.00000 127 D45 0.02459 0.03217 0.000001000.00000 128 D46 0.03460 0.00908 0.000001000.00000 129 D47 0.01199 0.01481 0.000001000.00000 130 D48 0.02697 0.02204 0.000001000.00000 131 D49 -0.05941 0.09155 0.000001000.00000 132 D50 -0.04891 0.08389 0.000001000.00000 133 D51 -0.05950 0.09179 0.000001000.00000 134 D52 0.03691 -0.06085 0.000001000.00000 135 D53 0.06347 -0.07190 0.000001000.00000 136 D54 0.14730 -0.11905 0.000001000.00000 137 D55 0.17386 -0.13010 0.000001000.00000 138 D56 -0.03305 0.04477 0.000001000.00000 139 D57 -0.00650 0.03372 0.000001000.00000 140 D58 -0.03890 0.02912 0.000001000.00000 141 D59 -0.03692 0.01103 0.000001000.00000 142 D60 -0.03464 0.00710 0.000001000.00000 143 D61 -0.15163 0.10775 0.000001000.00000 144 D62 -0.14964 0.08966 0.000001000.00000 145 D63 -0.14737 0.08573 0.000001000.00000 146 D64 0.02493 -0.05017 0.000001000.00000 147 D65 0.02692 -0.06826 0.000001000.00000 148 D66 0.02919 -0.07219 0.000001000.00000 149 D67 0.00609 0.02388 0.000001000.00000 150 D68 0.02423 0.01697 0.000001000.00000 151 D69 -0.01734 0.03071 0.000001000.00000 152 D70 0.00079 0.02380 0.000001000.00000 153 D71 -0.03975 0.02054 0.000001000.00000 154 D72 -0.15119 0.07907 0.000001000.00000 155 D73 0.03292 -0.06673 0.000001000.00000 156 D74 -0.06194 0.03570 0.000001000.00000 157 D75 -0.17339 0.09424 0.000001000.00000 158 D76 0.01072 -0.05156 0.000001000.00000 159 D77 -0.05943 0.06041 0.000001000.00000 160 D78 -0.04062 0.05069 0.000001000.00000 161 D79 0.01342 -0.01233 0.000001000.00000 162 D80 0.00373 0.00580 0.000001000.00000 163 D81 0.01421 -0.00483 0.000001000.00000 164 D82 0.13287 -0.08588 0.000001000.00000 165 D83 0.12317 -0.06776 0.000001000.00000 166 D84 0.13365 -0.07838 0.000001000.00000 167 D85 -0.04825 0.05385 0.000001000.00000 168 D86 -0.05794 0.07197 0.000001000.00000 169 D87 -0.04746 0.06135 0.000001000.00000 170 D88 0.01245 -0.00463 0.000001000.00000 171 D89 0.00920 0.01291 0.000001000.00000 172 D90 -0.00062 0.02381 0.000001000.00000 173 D91 0.02742 -0.03437 0.000001000.00000 174 D92 0.02418 -0.01684 0.000001000.00000 175 D93 0.01436 -0.00594 0.000001000.00000 176 D94 0.01494 -0.01448 0.000001000.00000 177 D95 0.01170 0.00305 0.000001000.00000 178 D96 0.00187 0.01395 0.000001000.00000 179 D97 0.00524 0.03992 0.000001000.00000 180 D98 0.02468 0.01007 0.000001000.00000 181 D99 0.01224 0.02858 0.000001000.00000 182 D100 -0.12366 0.04327 0.000001000.00000 RFO step: Lambda0=1.573650247D-06 Lambda=-9.39723938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.06195513 RMS(Int)= 0.00250590 Iteration 2 RMS(Cart)= 0.00290033 RMS(Int)= 0.00082434 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00082433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65965 -0.00013 0.00000 -0.00111 -0.00060 2.65905 R2 2.66606 0.00045 0.00000 0.00092 0.00093 2.66699 R3 2.30508 0.00064 0.00000 0.00272 0.00272 2.30780 R4 2.30634 0.00063 0.00000 0.00148 0.00148 2.30782 R5 2.81641 0.00116 0.00000 0.00173 0.00202 2.81843 R6 2.65969 0.00020 0.00000 -0.00458 -0.00521 2.65448 R7 4.03696 0.00155 0.00000 0.02707 0.02631 4.06327 R8 2.06775 -0.00017 0.00000 -0.00513 -0.00524 2.06251 R9 2.80954 0.00055 0.00000 0.00120 0.00052 2.81006 R10 4.15385 -0.00094 0.00000 0.03173 0.03195 4.18580 R11 2.06362 0.00038 0.00000 0.00044 0.00044 2.06406 R12 6.23084 -0.00137 0.00000 -0.21617 -0.21641 6.01442 R13 2.64682 -0.00725 0.00000 -0.06135 -0.06198 2.58485 R14 2.81661 0.00064 0.00000 -0.00523 -0.00480 2.81181 R15 2.08457 -0.00078 0.00000 -0.00730 -0.00730 2.07727 R16 2.64207 -0.00049 0.00000 0.00474 0.00423 2.64630 R17 2.08013 -0.00048 0.00000 -0.00293 -0.00293 2.07720 R18 2.62016 0.00440 0.00000 0.03506 0.03550 2.65566 R19 2.08097 0.00016 0.00000 0.00486 0.00512 2.08609 R20 2.82292 -0.00253 0.00000 -0.02626 -0.02624 2.79668 R21 2.08134 0.00052 0.00000 0.00346 0.00346 2.08480 R22 2.87739 0.00011 0.00000 0.00089 0.00177 2.87916 R23 2.12237 -0.00027 0.00000 -0.00256 -0.00256 2.11980 R24 2.12850 -0.00021 0.00000 -0.00121 -0.00121 2.12729 R25 2.12743 0.00025 0.00000 0.00145 0.00145 2.12888 R26 2.11972 0.00045 0.00000 -0.00223 -0.00191 2.11781 R27 4.25536 0.00108 0.00000 -0.04053 -0.04004 4.21531 A1 1.88489 -0.00035 0.00000 -0.00590 -0.00634 1.87854 A2 2.03046 -0.00004 0.00000 0.00025 0.00021 2.03067 A3 1.90323 -0.00019 0.00000 -0.00341 -0.00373 1.89949 A4 2.34914 0.00025 0.00000 0.00230 0.00218 2.35132 A5 1.86325 0.00063 0.00000 0.00976 0.00894 1.87219 A6 1.73188 0.00016 0.00000 -0.05270 -0.05136 1.68052 A7 2.10786 -0.00026 0.00000 -0.00125 -0.00040 2.10746 A8 1.91905 -0.00105 0.00000 -0.02475 -0.02683 1.89221 A9 2.20024 -0.00040 0.00000 0.00223 0.00218 2.20242 A10 1.52291 0.00085 0.00000 0.04724 0.04733 1.57025 A11 1.87238 -0.00098 0.00000 -0.01163 -0.01065 1.86173 A12 1.83732 0.00058 0.00000 0.02120 0.01836 1.85569 A13 2.20316 0.00064 0.00000 0.02785 0.02693 2.23009 A14 1.78533 0.00045 0.00000 0.03168 0.03197 1.81730 A15 2.09275 0.00057 0.00000 -0.00390 -0.00405 2.08869 A16 1.55697 -0.00126 0.00000 -0.06865 -0.06639 1.49058 A17 2.02654 -0.00037 0.00000 -0.00225 -0.00186 2.02468 A18 1.89790 0.00093 0.00000 0.00873 0.00800 1.90590 A19 1.55426 0.00033 0.00000 0.02905 0.03020 1.58446 A20 2.35746 -0.00055 0.00000 -0.00827 -0.00850 2.34896 A21 1.71814 -0.00058 0.00000 -0.01141 -0.01151 1.70663 A22 1.47211 0.00018 0.00000 0.02015 0.01882 1.49093 A23 1.69292 0.00085 0.00000 0.02094 0.02083 1.71376 A24 1.66408 -0.00026 0.00000 -0.00392 -0.00534 1.65873 A25 1.71501 -0.00034 0.00000 -0.01379 -0.01271 1.70229 A26 2.08059 0.00059 0.00000 0.00760 0.00795 2.08854 A27 2.09732 -0.00070 0.00000 -0.01570 -0.01602 2.08130 A28 2.03126 0.00001 0.00000 0.00673 0.00687 2.03813 A29 2.06245 0.00077 0.00000 0.00688 0.00667 2.06912 A30 2.11146 -0.00098 0.00000 -0.01591 -0.01620 2.09526 A31 2.09970 0.00019 0.00000 0.00334 0.00289 2.10259 A32 2.06554 -0.00056 0.00000 -0.00547 -0.00586 2.05968 A33 2.09512 0.00065 0.00000 -0.00178 -0.00348 2.09163 A34 2.11370 -0.00009 0.00000 0.00446 0.00623 2.11993 A35 1.72063 -0.00102 0.00000 -0.06056 -0.06031 1.66032 A36 1.60717 0.00108 0.00000 0.06298 0.06112 1.66829 A37 1.72512 -0.00036 0.00000 -0.03896 -0.03753 1.68759 A38 2.09919 -0.00059 0.00000 -0.01519 -0.01439 2.08480 A39 2.09157 0.00077 0.00000 0.02755 0.02520 2.11677 A40 2.02542 -0.00006 0.00000 0.00231 0.00339 2.02881 A41 1.98373 -0.00082 0.00000 0.00105 -0.00031 1.98342 A42 1.92583 -0.00026 0.00000 -0.00375 -0.00360 1.92223 A43 1.87985 0.00032 0.00000 -0.01469 -0.01410 1.86575 A44 1.91614 0.00062 0.00000 0.01504 0.01534 1.93148 A45 1.90469 0.00014 0.00000 -0.00274 -0.00231 1.90238 A46 1.84821 0.00006 0.00000 0.00472 0.00447 1.85268 A47 1.97994 0.00055 0.00000 0.00377 0.00354 1.98348 A48 1.87058 -0.00021 0.00000 -0.00050 -0.00064 1.86993 A49 1.92016 0.00001 0.00000 0.01517 0.01535 1.93551 A50 1.90122 0.00006 0.00000 0.01020 0.01054 1.91176 A51 1.92020 -0.00039 0.00000 -0.00790 -0.00833 1.91187 A52 1.86766 -0.00004 0.00000 -0.02221 -0.02198 1.84567 A53 1.15916 0.00037 0.00000 0.04204 0.04157 1.20073 A54 1.70096 0.00049 0.00000 0.02815 0.02751 1.72847 A55 1.84266 -0.00043 0.00000 0.00563 0.00363 1.84629 D1 -3.08049 -0.00073 0.00000 0.07944 0.07858 -3.00191 D2 0.03658 -0.00001 0.00000 0.05011 0.04965 0.08623 D3 3.02651 0.00058 0.00000 -0.07760 -0.07717 2.94934 D4 -0.06892 0.00033 0.00000 -0.04531 -0.04513 -0.11405 D5 -1.52983 0.00007 0.00000 -0.07612 -0.07520 -1.60503 D6 0.01137 -0.00037 0.00000 -0.03609 -0.03610 -0.02472 D7 2.00461 -0.00126 0.00000 -0.08126 -0.08267 1.92193 D8 -2.66745 -0.00021 0.00000 -0.05756 -0.05806 -2.72552 D9 3.12210 0.00053 0.00000 -0.07307 -0.07266 3.04944 D10 -1.16785 -0.00036 0.00000 -0.11824 -0.11924 -1.28709 D11 0.44327 0.00069 0.00000 -0.09454 -0.09463 0.34865 D12 -0.05205 0.00060 0.00000 0.00829 0.00839 -0.04367 D13 1.84030 0.00096 0.00000 0.04803 0.04772 1.88802 D14 -2.68878 0.00004 0.00000 -0.01330 -0.01397 -2.70275 D15 -1.91447 0.00057 0.00000 0.07453 0.07371 -1.84076 D16 -0.02211 0.00093 0.00000 0.11427 0.11305 0.09093 D17 1.73199 0.00001 0.00000 0.05294 0.05135 1.78335 D18 2.59513 0.00049 0.00000 0.03022 0.03117 2.62630 D19 -1.79570 0.00085 0.00000 0.06996 0.07050 -1.72520 D20 -0.04160 -0.00007 0.00000 0.00863 0.00881 -0.03278 D21 -0.93469 0.00021 0.00000 -0.06210 -0.06229 -0.99698 D22 -3.03520 -0.00049 0.00000 -0.07288 -0.07318 -3.10838 D23 1.19404 -0.00038 0.00000 -0.07645 -0.07689 1.11715 D24 1.01482 0.00065 0.00000 -0.08316 -0.08189 0.93294 D25 -1.08569 -0.00006 0.00000 -0.09394 -0.09278 -1.17847 D26 -3.13963 0.00005 0.00000 -0.09751 -0.09649 3.04706 D27 -3.04199 0.00034 0.00000 -0.06627 -0.06598 -3.10797 D28 1.14068 -0.00037 0.00000 -0.07704 -0.07687 1.06381 D29 -0.91326 -0.00026 0.00000 -0.08061 -0.08058 -0.99385 D30 -2.41236 -0.00025 0.00000 0.08312 0.08276 -2.32960 D31 1.28644 -0.00035 0.00000 0.05548 0.05473 1.34117 D32 0.07641 -0.00060 0.00000 0.02233 0.02223 0.09864 D33 -3.00648 -0.00094 0.00000 0.06299 0.06227 -2.94421 D34 1.59604 -0.00030 0.00000 0.05913 0.06004 1.65608 D35 -1.85205 -0.00108 0.00000 -0.01010 -0.00760 -1.85965 D36 1.34825 -0.00142 0.00000 0.03055 0.03243 1.38068 D37 2.75113 -0.00001 0.00000 0.05344 0.05332 2.80445 D38 -0.33176 -0.00036 0.00000 0.09410 0.09336 -0.23840 D39 -2.01242 0.00029 0.00000 0.09024 0.09113 -1.92129 D40 -0.97463 0.00066 0.00000 -0.09812 -0.09806 -1.07269 D41 1.13797 0.00013 0.00000 -0.10921 -0.11075 1.02723 D42 -3.10724 0.00023 0.00000 -0.09938 -0.10128 3.07466 D43 0.98015 -0.00004 0.00000 -0.09140 -0.09019 0.88996 D44 3.09275 -0.00057 0.00000 -0.10249 -0.10288 2.98987 D45 -1.15247 -0.00047 0.00000 -0.09265 -0.09341 -1.24587 D46 3.08300 0.00029 0.00000 -0.10866 -0.10797 2.97503 D47 -1.08758 -0.00024 0.00000 -0.11975 -0.12066 -1.20824 D48 0.95039 -0.00013 0.00000 -0.10991 -0.11119 0.83920 D49 1.64437 0.00079 0.00000 -0.03201 -0.03300 1.61138 D50 -2.60956 0.00044 0.00000 -0.03034 -0.03090 -2.64046 D51 -0.25696 -0.00010 0.00000 -0.03655 -0.03755 -0.29451 D52 -1.16487 -0.00014 0.00000 0.00071 0.00226 -1.16261 D53 1.82893 -0.00034 0.00000 -0.04253 -0.04152 1.78741 D54 0.58299 0.00019 0.00000 0.01019 0.01035 0.59334 D55 -2.70640 -0.00001 0.00000 -0.03305 -0.03342 -2.73982 D56 -2.97681 -0.00008 0.00000 0.00815 0.00881 -2.96800 D57 0.01699 -0.00028 0.00000 -0.03509 -0.03496 -0.01797 D58 1.13827 0.00041 0.00000 0.04688 0.04613 1.18440 D59 -3.04570 0.00067 0.00000 0.06159 0.06109 -2.98461 D60 -1.02101 0.00051 0.00000 0.04290 0.04261 -0.97840 D61 -0.62622 -0.00055 0.00000 0.02326 0.02332 -0.60290 D62 1.47300 -0.00028 0.00000 0.03797 0.03828 1.51127 D63 -2.78550 -0.00044 0.00000 0.01928 0.01979 -2.76571 D64 2.91811 -0.00011 0.00000 0.03052 0.03022 2.94832 D65 -1.26586 0.00016 0.00000 0.04524 0.04517 -1.22069 D66 0.75883 -0.00001 0.00000 0.02655 0.02669 0.78552 D67 0.03886 -0.00035 0.00000 -0.02246 -0.02289 0.01597 D68 3.03958 -0.00034 0.00000 -0.04417 -0.04505 2.99453 D69 -2.95597 -0.00005 0.00000 0.02217 0.02275 -2.93322 D70 0.04475 -0.00004 0.00000 0.00047 0.00059 0.04534 D71 1.10858 0.00051 0.00000 0.03460 0.03306 1.14163 D72 -0.59330 -0.00001 0.00000 0.00060 0.00049 -0.59281 D73 2.94841 -0.00034 0.00000 -0.04183 -0.04336 2.90506 D74 -1.89058 0.00044 0.00000 0.05708 0.05643 -1.83414 D75 2.69073 -0.00008 0.00000 0.02308 0.02387 2.71460 D76 -0.05075 -0.00041 0.00000 -0.01935 -0.01998 -0.07072 D77 -1.76044 -0.00012 0.00000 0.07547 0.07530 -1.68514 D78 1.23633 -0.00015 0.00000 0.05233 0.05133 1.28766 D79 -1.26749 0.00026 0.00000 0.06843 0.06958 -1.19792 D80 0.89359 0.00028 0.00000 0.08613 0.08681 0.98040 D81 2.90333 0.00039 0.00000 0.08156 0.08246 2.98579 D82 0.49874 -0.00037 0.00000 0.03332 0.03319 0.53193 D83 2.65983 -0.00036 0.00000 0.05102 0.05042 2.71025 D84 -1.61362 -0.00024 0.00000 0.04644 0.04607 -1.56755 D85 -3.02843 0.00013 0.00000 0.08000 0.07999 -2.94844 D86 -0.86734 0.00014 0.00000 0.09770 0.09722 -0.77012 D87 1.14240 0.00026 0.00000 0.09313 0.09287 1.23527 D88 0.09413 -0.00049 0.00000 -0.05094 -0.05127 0.04286 D89 -1.98763 -0.00062 0.00000 -0.05974 -0.06011 -2.04774 D90 2.25339 -0.00038 0.00000 -0.03436 -0.03496 2.21843 D91 -2.07220 -0.00004 0.00000 -0.05840 -0.05828 -2.13048 D92 2.12922 -0.00016 0.00000 -0.06721 -0.06711 2.06211 D93 0.08705 0.00008 0.00000 -0.04183 -0.04196 0.04509 D94 2.19252 -0.00053 0.00000 -0.07090 -0.07098 2.12153 D95 0.11076 -0.00066 0.00000 -0.07971 -0.07982 0.03093 D96 -1.93141 -0.00042 0.00000 -0.05433 -0.05467 -1.98608 D97 0.61390 0.00018 0.00000 0.00710 0.00737 0.62127 D98 -1.57977 -0.00026 0.00000 -0.00288 -0.00213 -1.58191 D99 2.64042 -0.00009 0.00000 0.00205 0.00215 2.64257 D100 0.33730 -0.00055 0.00000 -0.06192 -0.06272 0.27458 Item Value Threshold Converged? Maximum Force 0.007253 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.217729 0.001800 NO RMS Displacement 0.061577 0.001200 NO Predicted change in Energy=-3.882778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.021609 -7.150908 0.623989 2 8 0 -3.009692 -7.056970 -0.392533 3 8 0 1.064301 -6.693582 1.284748 4 6 0 -0.030965 -6.228884 1.009272 5 6 0 -0.590019 -4.850081 0.905439 6 6 0 -1.904773 -4.968278 0.425218 7 6 0 -2.138487 -6.415080 0.173500 8 6 0 -0.670911 -4.468950 3.020034 9 6 0 -1.458267 -5.528289 3.379014 10 6 0 -2.787243 -5.554067 2.938372 11 6 0 -3.235643 -4.494586 2.131309 12 6 0 -2.702388 -3.132488 2.356139 13 6 0 -1.273957 -3.115317 2.885866 14 1 0 0.409894 -4.512405 3.215770 15 1 0 -1.007229 -6.417334 3.842067 16 1 0 -3.400446 -6.458541 3.094993 17 1 0 -4.186121 -4.560685 1.575130 18 1 0 -2.783254 -2.526069 1.415904 19 1 0 -1.256812 -2.641458 3.907770 20 1 0 -0.640723 -2.458302 2.235242 21 1 0 -3.377944 -2.636514 3.107715 22 1 0 0.068371 -3.989259 0.776083 23 1 0 -2.486725 -4.223318 -0.121946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234863 0.000000 3 O 2.235346 4.420717 0.000000 4 C 1.407106 3.394643 1.221244 0.000000 5 C 2.357814 3.522770 2.505822 1.491449 0.000000 6 C 2.362914 2.500440 3.539896 2.332682 1.404692 7 C 1.411312 1.221234 3.401513 2.274827 2.320067 8 C 3.613436 4.879893 3.312274 2.747738 2.150190 9 C 3.227030 4.355267 3.479541 2.853717 2.707839 10 C 3.320200 3.661028 4.343657 3.431308 3.075095 11 C 3.772269 3.603699 4.903241 3.812706 2.937425 12 C 4.687543 4.801166 5.293129 4.305604 3.084925 13 C 4.633116 5.412698 4.564538 3.841997 2.720160 14 H 3.965883 5.584642 2.985737 2.830069 2.539976 15 H 3.300661 4.727666 3.302640 3.002221 3.354718 16 H 3.499156 3.560006 4.823505 3.969430 3.908937 17 H 4.198579 3.389266 5.674549 4.513138 3.669358 18 H 5.011952 4.883726 5.673539 4.631554 3.236030 19 H 5.583340 6.407960 5.356073 4.772172 3.786374 20 H 4.976119 5.802151 4.663490 4.011496 2.737070 21 H 5.665771 5.650467 6.286219 5.339556 4.185980 22 H 3.347717 4.500109 2.926427 2.253922 1.091432 23 H 3.357643 2.894183 4.548711 3.366409 2.246296 6 7 8 9 10 6 C 0.000000 7 C 1.487018 0.000000 8 C 2.916301 3.747526 0.000000 9 C 3.039390 3.394763 1.367843 0.000000 10 C 2.727241 2.967615 2.379708 1.400360 0.000000 11 C 2.215028 2.953822 2.714469 2.405073 1.405316 12 C 2.781145 3.982123 2.520672 2.886862 2.492036 13 C 3.144230 4.358070 1.487948 2.469736 2.870591 14 H 3.654132 4.401116 1.099245 2.132767 3.373973 15 H 3.818404 3.839028 2.141273 1.099207 2.174936 16 H 3.403766 3.182695 3.378528 2.172118 1.103912 17 H 2.587079 3.097766 3.801692 3.410490 2.191369 18 H 2.778052 4.133243 3.287859 3.823966 3.389203 19 H 4.238174 5.381668 2.114494 2.941762 3.430051 20 H 3.342751 4.706396 2.158591 3.376597 3.832193 21 H 3.847485 4.942007 3.270098 3.481540 2.981564 22 H 2.230443 3.334357 2.410800 3.387401 3.908791 23 H 1.092255 2.238834 3.637245 3.875228 3.350634 11 12 13 14 15 11 C 0.000000 12 C 1.479939 0.000000 13 C 2.513951 1.523588 0.000000 14 H 3.803460 3.511329 2.212701 0.000000 15 H 3.404333 3.983938 3.448011 2.455451 0.000000 16 H 2.193848 3.477904 3.967724 4.280271 2.507450 17 H 1.103228 2.202540 3.505398 4.880306 4.323368 18 H 2.142783 1.121751 2.187689 4.169082 4.917568 19 H 3.241245 2.176778 1.126554 2.599464 3.784687 20 H 3.300131 2.172465 1.120699 2.506904 4.288374 21 H 2.103817 1.125714 2.169154 4.228280 4.522628 22 H 3.606730 3.302687 2.648926 2.518411 4.056196 23 H 2.389900 2.716123 3.427157 4.428805 4.766132 16 17 18 19 20 16 H 0.000000 17 H 2.555216 0.000000 18 H 4.320255 2.476499 0.000000 19 H 4.452629 4.207790 2.924507 0.000000 20 H 4.935297 4.174399 2.294852 1.791776 0.000000 21 H 3.822115 2.589286 1.796685 2.267006 2.878428 22 H 4.848442 4.366429 3.268343 3.657888 2.230648 23 H 4.022412 2.425248 2.309452 4.500398 3.475534 21 22 23 21 H 0.000000 22 H 4.375330 0.000000 23 H 3.707146 2.718410 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.109339 -0.060047 0.319675 2 8 0 -2.137522 2.151891 0.001632 3 8 0 -1.887427 -2.261746 0.003372 4 6 0 -1.417625 -1.157807 -0.224754 5 6 0 -0.274321 -0.651372 -1.037650 6 6 0 -0.320056 0.751860 -0.992819 7 6 0 -1.526975 1.114290 -0.203379 8 6 0 1.275972 -1.323308 0.292166 9 6 0 0.862670 -0.668718 1.419858 10 6 0 0.914996 0.730538 1.438650 11 6 0 1.373172 1.389411 0.285014 12 6 0 2.424610 0.758857 -0.543900 13 6 0 2.393018 -0.764152 -0.516253 14 1 0 1.088612 -2.402401 0.198388 15 1 0 0.334483 -1.217437 2.212437 16 1 0 0.459874 1.286043 2.277041 17 1 0 1.232911 2.475549 0.151807 18 1 0 2.363728 1.137017 -1.598231 19 1 0 3.352065 -1.152820 -0.070954 20 1 0 2.363289 -1.157597 -1.565197 21 1 0 3.414640 1.112234 -0.141163 22 1 0 0.151797 -1.256983 -1.839450 23 1 0 0.080139 1.458017 -1.723713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646439 0.8437085 0.6438135 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9718740378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.019754 0.001927 0.017502 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) = -0.487613151655E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 8 -0.000463967 0.000000697 -0.001984670 2 8 -0.000501879 0.000647862 0.004089429 3 8 -0.001933045 0.000658347 0.002286527 4 6 0.002268147 0.000262491 -0.004242708 5 6 -0.003005860 -0.002291203 -0.004966322 6 6 0.005110898 0.000721686 -0.001780863 7 6 -0.001721733 -0.003028710 -0.001941209 8 6 0.013522707 0.020526353 0.001764418 9 6 -0.012898125 -0.018494314 0.004623349 10 6 -0.012201174 0.009783893 -0.012067578 11 6 0.002469180 -0.021983369 0.012333922 12 6 0.002058636 0.004065577 0.000624474 13 6 -0.000151603 0.005325220 -0.001238371 14 1 0.003853776 0.001902753 -0.000596323 15 1 -0.001232187 -0.002628436 0.001666577 16 1 0.000973888 0.002782412 -0.002074103 17 1 0.000742502 -0.001625942 0.002461649 18 1 0.001440543 0.000334325 -0.000632792 19 1 -0.001205049 -0.000133878 0.000173434 20 1 0.001307339 -0.000250811 -0.001142769 21 1 -0.000223642 0.001115173 0.000838847 22 1 0.000535962 0.001035883 0.001323482 23 1 0.001254686 0.001273993 0.000481599 ------------------------------------------------------------------- Cartesian Forces: Max 0.021983369 RMS 0.005930368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024620323 RMS 0.002735120 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 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 --- -0.05403 0.00120 0.00202 0.01094 0.01767 Eigenvalues --- 0.01875 0.01942 0.02381 0.02673 0.02767 Eigenvalues --- 0.02893 0.03280 0.03355 0.03779 0.03909 Eigenvalues --- 0.04079 0.04953 0.05339 0.05536 0.06183 Eigenvalues --- 0.06356 0.06727 0.07122 0.07451 0.07691 Eigenvalues --- 0.08272 0.08743 0.09233 0.10332 0.10536 Eigenvalues --- 0.11667 0.11969 0.13865 0.14199 0.15404 Eigenvalues --- 0.16141 0.18196 0.19014 0.22044 0.24489 Eigenvalues --- 0.25007 0.26864 0.28922 0.30099 0.30779 Eigenvalues --- 0.31300 0.31366 0.31448 0.31957 0.32685 Eigenvalues --- 0.32706 0.32862 0.33026 0.33473 0.34099 Eigenvalues --- 0.35648 0.41420 0.42870 0.44339 0.51909 Eigenvalues --- 0.61380 0.96431 1.015141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 R27 1 0.48017 0.44560 0.24080 0.19351 0.17030 D14 R6 D55 D30 D54 1 -0.16750 -0.14005 -0.13427 0.13003 -0.11872 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00244 -0.02167 0.00257 -0.05403 2 R2 0.00309 -0.01585 -0.00080 0.00120 3 R3 0.00006 -0.01871 0.00116 0.00202 4 R4 0.00007 -0.02064 -0.00217 0.01094 5 R5 0.00334 -0.01604 -0.00119 0.01767 6 R6 0.06850 -0.14005 0.00047 0.01875 7 R7 -0.16419 0.44560 -0.00046 0.01942 8 R8 0.01233 -0.00262 -0.00047 0.02381 9 R9 0.01241 -0.02626 0.00107 0.02673 10 R10 -0.19198 0.48017 -0.00044 0.02767 11 R11 0.01225 -0.00943 -0.00029 0.02893 12 R12 0.41810 0.24080 -0.00065 0.03280 13 R13 0.05630 -0.10218 -0.00128 0.03355 14 R14 0.01362 0.00045 -0.00049 0.03779 15 R15 0.00766 -0.00160 -0.00086 0.03909 16 R16 -0.03698 0.05448 -0.00063 0.04079 17 R17 -0.00239 0.00095 -0.00015 0.04953 18 R18 0.03895 -0.08955 0.00049 0.05339 19 R19 -0.01141 0.00026 0.00016 0.05536 20 R20 0.02438 -0.00991 -0.00170 0.06183 21 R21 0.00658 -0.00520 -0.00135 0.06356 22 R22 0.00357 -0.00776 0.00118 0.06727 23 R23 -0.00127 -0.00209 -0.00019 0.07122 24 R24 -0.00271 0.00008 0.00028 0.07451 25 R25 -0.00255 0.00375 -0.00106 0.07691 26 R26 -0.00597 -0.00709 -0.00062 0.08272 27 R27 0.26034 0.17030 0.00017 0.08743 28 A1 0.01386 -0.02192 -0.00221 0.09233 29 A2 -0.00020 -0.00612 -0.00039 0.10332 30 A3 0.00342 -0.00192 0.00058 0.10536 31 A4 -0.00335 0.00453 0.00102 0.11667 32 A5 -0.00632 0.01296 0.00263 0.11969 33 A6 0.07959 -0.05940 -0.00312 0.13865 34 A7 -0.01795 0.03453 0.00077 0.14199 35 A8 -0.00201 -0.01005 -0.00197 0.15404 36 A9 -0.05459 0.01720 -0.00557 0.16141 37 A10 0.08762 -0.06321 -0.00016 0.18196 38 A11 -0.01113 0.01736 -0.00089 0.19014 39 A12 -0.00488 -0.01042 -0.00147 0.22044 40 A13 -0.04927 0.01647 0.00406 0.24489 41 A14 0.07440 0.00840 -0.00001 0.25007 42 A15 -0.02322 0.00485 -0.00338 0.26864 43 A16 0.10064 -0.07266 0.00181 0.28922 44 A17 -0.00426 -0.00777 0.00099 0.30099 45 A18 0.00257 -0.00399 -0.00043 0.30779 46 A19 0.06482 -0.03308 -0.00039 0.31300 47 A20 0.00251 0.00609 -0.00017 0.31366 48 A21 0.03715 0.09098 -0.00105 0.31448 49 A22 -0.09883 -0.01210 0.00157 0.31957 50 A23 0.06756 -0.05950 -0.00144 0.32685 51 A24 0.06526 -0.02317 0.00062 0.32706 52 A25 0.01990 -0.06366 0.00215 0.32862 53 A26 -0.04482 0.01918 0.00000 0.33026 54 A27 -0.01403 0.02164 -0.00947 0.33473 55 A28 -0.00390 0.01925 -0.00039 0.34099 56 A29 -0.02061 0.02660 -0.00147 0.35648 57 A30 -0.00180 0.00956 -0.01415 0.41420 58 A31 0.02675 -0.03810 0.01910 0.42870 59 A32 -0.01312 0.01420 0.02167 0.44339 60 A33 0.03488 -0.05777 -0.00327 0.51909 61 A34 -0.01928 0.04210 0.00917 0.61380 62 A35 0.08228 -0.05237 0.00037 0.96431 63 A36 0.05371 -0.02556 -0.00269 1.01514 64 A37 0.02319 -0.05265 0.000001000.00000 65 A38 -0.03875 0.01706 0.000001000.00000 66 A39 -0.01677 0.01145 0.000001000.00000 67 A40 0.00022 0.01679 0.000001000.00000 68 A41 -0.01852 0.01040 0.000001000.00000 69 A42 -0.00322 0.01799 0.000001000.00000 70 A43 0.01203 -0.01095 0.000001000.00000 71 A44 0.00368 -0.00209 0.000001000.00000 72 A45 0.00323 -0.00596 0.000001000.00000 73 A46 0.00476 -0.01165 0.000001000.00000 74 A47 -0.01640 0.01688 0.000001000.00000 75 A48 0.00735 -0.01357 0.000001000.00000 76 A49 -0.01043 0.01333 0.000001000.00000 77 A50 0.00354 -0.01459 0.000001000.00000 78 A51 0.01298 0.00001 0.000001000.00000 79 A52 0.00441 -0.00435 0.000001000.00000 80 A53 -0.06712 0.04094 0.000001000.00000 81 A54 -0.03703 0.03203 0.000001000.00000 82 A55 -0.07338 0.04185 0.000001000.00000 83 D1 -0.01938 -0.02637 0.000001000.00000 84 D2 -0.02172 -0.08122 0.000001000.00000 85 D3 0.02879 -0.02842 0.000001000.00000 86 D4 0.01991 0.03174 0.000001000.00000 87 D5 0.10204 0.05602 0.000001000.00000 88 D6 0.01546 0.10269 0.000001000.00000 89 D7 0.04184 0.07258 0.000001000.00000 90 D8 0.18996 -0.03226 0.000001000.00000 91 D9 0.01272 0.03294 0.000001000.00000 92 D10 0.03910 0.00283 0.000001000.00000 93 D11 0.18723 -0.10201 0.000001000.00000 94 D12 -0.00217 -0.08160 0.000001000.00000 95 D13 0.07487 -0.06922 0.000001000.00000 96 D14 0.18491 -0.16750 0.000001000.00000 97 D15 -0.08836 -0.01611 0.000001000.00000 98 D16 -0.01133 -0.00373 0.000001000.00000 99 D17 0.09871 -0.10201 0.000001000.00000 100 D18 -0.17590 0.06836 0.000001000.00000 101 D19 -0.09887 0.08074 0.000001000.00000 102 D20 0.01117 -0.01754 0.000001000.00000 103 D21 -0.02593 0.01609 0.000001000.00000 104 D22 -0.00706 0.01275 0.000001000.00000 105 D23 -0.01925 0.00842 0.000001000.00000 106 D24 -0.00165 0.00409 0.000001000.00000 107 D25 0.01722 0.00075 0.000001000.00000 108 D26 0.00502 -0.00359 0.000001000.00000 109 D27 -0.02426 -0.00674 0.000001000.00000 110 D28 -0.00539 -0.01008 0.000001000.00000 111 D29 -0.01759 -0.01441 0.000001000.00000 112 D30 -0.08102 0.13003 0.000001000.00000 113 D31 0.11310 -0.03226 0.000001000.00000 114 D32 -0.01179 0.03546 0.000001000.00000 115 D33 -0.02256 0.11249 0.000001000.00000 116 D34 0.02232 -0.00358 0.000001000.00000 117 D35 -0.03366 0.03666 0.000001000.00000 118 D36 -0.04442 0.11370 0.000001000.00000 119 D37 -0.18971 0.11647 0.000001000.00000 120 D38 -0.20048 0.19351 0.000001000.00000 121 D39 -0.15560 0.07744 0.000001000.00000 122 D40 0.02557 -0.00785 0.000001000.00000 123 D41 0.00844 -0.00330 0.000001000.00000 124 D42 0.02242 0.00020 0.000001000.00000 125 D43 0.04256 0.01092 0.000001000.00000 126 D44 0.02543 0.01547 0.000001000.00000 127 D45 0.03941 0.01897 0.000001000.00000 128 D46 0.04681 -0.00136 0.000001000.00000 129 D47 0.02968 0.00320 0.000001000.00000 130 D48 0.04366 0.00670 0.000001000.00000 131 D49 -0.04817 0.08113 0.000001000.00000 132 D50 -0.03907 0.07555 0.000001000.00000 133 D51 -0.04688 0.08233 0.000001000.00000 134 D52 0.03240 -0.06019 0.000001000.00000 135 D53 0.06069 -0.07574 0.000001000.00000 136 D54 0.13893 -0.11872 0.000001000.00000 137 D55 0.16722 -0.13427 0.000001000.00000 138 D56 -0.02835 0.04516 0.000001000.00000 139 D57 -0.00006 0.02961 0.000001000.00000 140 D58 -0.04480 0.03239 0.000001000.00000 141 D59 -0.04546 0.01512 0.000001000.00000 142 D60 -0.04147 0.00919 0.000001000.00000 143 D61 -0.15357 0.11189 0.000001000.00000 144 D62 -0.15423 0.09462 0.000001000.00000 145 D63 -0.15024 0.08869 0.000001000.00000 146 D64 0.01174 -0.04860 0.000001000.00000 147 D65 0.01108 -0.06587 0.000001000.00000 148 D66 0.01508 -0.07180 0.000001000.00000 149 D67 0.01255 0.02082 0.000001000.00000 150 D68 0.02740 0.01508 0.000001000.00000 151 D69 -0.01260 0.03100 0.000001000.00000 152 D70 0.00226 0.02525 0.000001000.00000 153 D71 -0.04158 0.02116 0.000001000.00000 154 D72 -0.14522 0.07849 0.000001000.00000 155 D73 0.03484 -0.07237 0.000001000.00000 156 D74 -0.06202 0.03686 0.000001000.00000 157 D75 -0.16565 0.09419 0.000001000.00000 158 D76 0.01441 -0.05667 0.000001000.00000 159 D77 -0.06248 0.05994 0.000001000.00000 160 D78 -0.04627 0.05089 0.000001000.00000 161 D79 -0.00278 -0.00806 0.000001000.00000 162 D80 -0.01435 0.01117 0.000001000.00000 163 D81 -0.00380 0.00056 0.000001000.00000 164 D82 0.11720 -0.08080 0.000001000.00000 165 D83 0.10563 -0.06158 0.000001000.00000 166 D84 0.11618 -0.07218 0.000001000.00000 167 D85 -0.05691 0.06157 0.000001000.00000 168 D86 -0.06848 0.08079 0.000001000.00000 169 D87 -0.05793 0.07018 0.000001000.00000 170 D88 0.02562 -0.01059 0.000001000.00000 171 D89 0.02456 0.00590 0.000001000.00000 172 D90 0.00996 0.01934 0.000001000.00000 173 D91 0.04105 -0.04075 0.000001000.00000 174 D92 0.03999 -0.02426 0.000001000.00000 175 D93 0.02538 -0.01082 0.000001000.00000 176 D94 0.03126 -0.02192 0.000001000.00000 177 D95 0.03020 -0.00543 0.000001000.00000 178 D96 0.01560 0.00801 0.000001000.00000 179 D97 0.01190 0.04013 0.000001000.00000 180 D98 0.03104 0.00875 0.000001000.00000 181 D99 0.01785 0.02831 0.000001000.00000 182 D100 -0.11024 0.02977 0.000001000.00000 RFO step: Lambda0=1.223106799D-04 Lambda=-4.34475644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02212144 RMS(Int)= 0.00033997 Iteration 2 RMS(Cart)= 0.00037091 RMS(Int)= 0.00010268 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65905 0.00197 0.00000 0.00578 0.00578 2.66483 R2 2.66699 -0.00076 0.00000 0.00063 0.00065 2.66764 R3 2.30780 -0.00188 0.00000 0.00052 0.00052 2.30832 R4 2.30782 -0.00147 0.00000 -0.00010 -0.00010 2.30772 R5 2.81843 0.00010 0.00000 -0.00212 -0.00213 2.81630 R6 2.65448 -0.00151 0.00000 0.00180 0.00176 2.65624 R7 4.06327 0.00404 0.00000 0.00406 0.00418 4.06745 R8 2.06251 0.00167 0.00000 0.00218 0.00208 2.06458 R9 2.81006 0.00122 0.00000 0.00690 0.00685 2.81691 R10 4.18580 0.00393 0.00000 -0.01310 -0.01300 4.17280 R11 2.06406 -0.00004 0.00000 -0.00039 -0.00039 2.06367 R12 6.01442 -0.00087 0.00000 -0.07437 -0.07453 5.93989 R13 2.58485 0.02462 0.00000 0.05804 0.05803 2.64288 R14 2.81181 0.00056 0.00000 0.00914 0.00908 2.82090 R15 2.07727 0.00361 0.00000 0.00963 0.00963 2.08691 R16 2.64630 0.00208 0.00000 0.00116 0.00116 2.64745 R17 2.07720 0.00232 0.00000 0.00523 0.00523 2.08243 R18 2.65566 -0.01615 0.00000 -0.04244 -0.04234 2.61332 R19 2.08609 -0.00348 0.00000 -0.00841 -0.00829 2.07780 R20 2.79668 0.00956 0.00000 0.01824 0.01833 2.81501 R21 2.08480 -0.00178 0.00000 -0.00463 -0.00463 2.08016 R22 2.87916 -0.00085 0.00000 -0.00316 -0.00311 2.87605 R23 2.11980 0.00061 0.00000 0.00102 0.00102 2.12083 R24 2.12729 0.00119 0.00000 0.00215 0.00215 2.12944 R25 2.12888 0.00008 0.00000 -0.00036 -0.00036 2.12852 R26 2.11781 0.00094 0.00000 0.00378 0.00383 2.12164 R27 4.21531 0.00065 0.00000 -0.07651 -0.07657 4.13874 A1 1.87854 -0.00010 0.00000 0.00477 0.00482 1.88337 A2 2.03067 -0.00004 0.00000 0.00165 0.00148 2.03214 A3 1.89949 0.00069 0.00000 0.00104 0.00087 1.90036 A4 2.35132 -0.00057 0.00000 -0.00079 -0.00097 2.35035 A5 1.87219 -0.00144 0.00000 -0.00286 -0.00284 1.86935 A6 1.68052 0.00169 0.00000 0.01208 0.01220 1.69272 A7 2.10746 0.00054 0.00000 0.00394 0.00396 2.11142 A8 1.89221 0.00049 0.00000 0.00141 0.00123 1.89344 A9 2.20242 0.00102 0.00000 -0.00470 -0.00478 2.19765 A10 1.57025 -0.00202 0.00000 -0.00374 -0.00370 1.56654 A11 1.86173 0.00218 0.00000 0.00654 0.00655 1.86828 A12 1.85569 0.00043 0.00000 0.00180 0.00164 1.85733 A13 2.23009 -0.00179 0.00000 -0.01385 -0.01395 2.21614 A14 1.81730 -0.00314 0.00000 -0.02268 -0.02257 1.79473 A15 2.08869 -0.00025 0.00000 0.00961 0.00971 2.09841 A16 1.49058 0.00176 0.00000 0.01279 0.01298 1.50356 A17 2.02468 0.00082 0.00000 0.00615 0.00604 2.03072 A18 1.90590 -0.00128 0.00000 -0.00685 -0.00702 1.89887 A19 1.58446 0.00322 0.00000 0.00849 0.00845 1.59291 A20 2.34896 0.00050 0.00000 0.00319 0.00306 2.35202 A21 1.70663 -0.00288 0.00000 -0.04118 -0.04103 1.66560 A22 1.49093 -0.00008 0.00000 0.01072 0.01065 1.50158 A23 1.71376 -0.00234 0.00000 -0.01609 -0.01599 1.69777 A24 1.65873 0.00034 0.00000 -0.01184 -0.01201 1.64672 A25 1.70229 0.00050 0.00000 -0.00432 -0.00417 1.69812 A26 2.08854 -0.00127 0.00000 0.00540 0.00515 2.09369 A27 2.08130 0.00252 0.00000 0.01060 0.01045 2.09175 A28 2.03813 -0.00063 0.00000 -0.00282 -0.00300 2.03513 A29 2.06912 -0.00345 0.00000 -0.00367 -0.00377 2.06535 A30 2.09526 0.00409 0.00000 0.01190 0.01192 2.10718 A31 2.10259 -0.00068 0.00000 -0.00625 -0.00623 2.09636 A32 2.05968 0.00246 0.00000 0.00161 0.00141 2.06109 A33 2.09163 -0.00243 0.00000 0.00286 0.00271 2.09434 A34 2.11993 0.00005 0.00000 -0.00980 -0.01005 2.10988 A35 1.66032 0.00349 0.00000 0.01820 0.01833 1.67865 A36 1.66829 -0.00353 0.00000 -0.00941 -0.00966 1.65864 A37 1.68759 0.00022 0.00000 0.00127 0.00143 1.68902 A38 2.08480 0.00296 0.00000 0.01015 0.01017 2.09497 A39 2.11677 -0.00288 0.00000 -0.01344 -0.01355 2.10322 A40 2.02881 -0.00019 0.00000 -0.00037 -0.00034 2.02847 A41 1.98342 0.00249 0.00000 0.00557 0.00548 1.98889 A42 1.92223 -0.00002 0.00000 0.00169 0.00176 1.92398 A43 1.86575 -0.00045 0.00000 -0.00029 -0.00027 1.86548 A44 1.93148 -0.00199 0.00000 -0.00785 -0.00788 1.92361 A45 1.90238 -0.00070 0.00000 -0.00550 -0.00542 1.89695 A46 1.85268 0.00059 0.00000 0.00668 0.00665 1.85933 A47 1.98348 -0.00235 0.00000 -0.00659 -0.00678 1.97670 A48 1.86993 0.00124 0.00000 0.01564 0.01573 1.88566 A49 1.93551 -0.00054 0.00000 -0.01025 -0.01025 1.92525 A50 1.91176 -0.00041 0.00000 -0.00750 -0.00737 1.90439 A51 1.91187 0.00198 0.00000 0.00620 0.00624 1.91811 A52 1.84567 0.00022 0.00000 0.00328 0.00324 1.84892 A53 1.20073 0.00036 0.00000 0.02427 0.02431 1.22505 A54 1.72847 0.00015 0.00000 0.02791 0.02790 1.75637 A55 1.84629 0.00139 0.00000 -0.00344 -0.00381 1.84249 D1 -3.00191 -0.00101 0.00000 -0.04824 -0.04838 -3.05028 D2 0.08623 0.00018 0.00000 -0.01842 -0.01852 0.06772 D3 2.94934 0.00082 0.00000 0.04918 0.04924 2.99859 D4 -0.11405 0.00034 0.00000 0.02238 0.02234 -0.09172 D5 -1.60503 -0.00072 0.00000 0.00798 0.00812 -1.59692 D6 -0.02472 -0.00045 0.00000 0.00824 0.00826 -0.01646 D7 1.92193 0.00036 0.00000 0.01362 0.01350 1.93544 D8 -2.72552 -0.00091 0.00000 0.01711 0.01717 -2.70834 D9 3.04944 0.00109 0.00000 0.04599 0.04599 3.09543 D10 -1.28709 0.00190 0.00000 0.05137 0.05123 -1.23586 D11 0.34865 0.00063 0.00000 0.05486 0.05490 0.40355 D12 -0.04367 0.00055 0.00000 0.00507 0.00506 -0.03861 D13 1.88802 -0.00188 0.00000 -0.01694 -0.01691 1.87111 D14 -2.70275 0.00011 0.00000 -0.00394 -0.00397 -2.70672 D15 -1.84076 -0.00095 0.00000 -0.00790 -0.00799 -1.84875 D16 0.09093 -0.00337 0.00000 -0.02992 -0.02996 0.06097 D17 1.78335 -0.00139 0.00000 -0.01691 -0.01702 1.76633 D18 2.62630 0.00083 0.00000 -0.00158 -0.00154 2.62475 D19 -1.72520 -0.00160 0.00000 -0.02359 -0.02351 -1.74871 D20 -0.03278 0.00039 0.00000 -0.01058 -0.01057 -0.04335 D21 -0.99698 -0.00106 0.00000 0.01222 0.01217 -0.98481 D22 -3.10838 0.00062 0.00000 0.01233 0.01222 -3.09615 D23 1.11715 0.00112 0.00000 0.01827 0.01825 1.13540 D24 0.93294 -0.00183 0.00000 0.01426 0.01429 0.94722 D25 -1.17847 -0.00015 0.00000 0.01437 0.01434 -1.16412 D26 3.04706 0.00034 0.00000 0.02031 0.02037 3.06743 D27 -3.10797 -0.00146 0.00000 0.00794 0.00785 -3.10012 D28 1.06381 0.00022 0.00000 0.00805 0.00791 1.07172 D29 -0.99385 0.00072 0.00000 0.01399 0.01393 -0.97992 D30 -2.32960 -0.00098 0.00000 -0.03183 -0.03199 -2.36160 D31 1.34117 -0.00085 0.00000 -0.02232 -0.02249 1.31868 D32 0.09864 -0.00047 0.00000 -0.01707 -0.01704 0.08160 D33 -2.94421 -0.00106 0.00000 -0.05094 -0.05104 -2.99525 D34 1.65608 0.00304 0.00000 -0.00373 -0.00387 1.65221 D35 -1.85965 -0.00047 0.00000 -0.01200 -0.01180 -1.87145 D36 1.38068 -0.00106 0.00000 -0.04586 -0.04579 1.33489 D37 2.80445 -0.00066 0.00000 -0.01662 -0.01650 2.78795 D38 -0.23840 -0.00125 0.00000 -0.05048 -0.05050 -0.28890 D39 -1.92129 0.00285 0.00000 -0.00328 -0.00333 -1.92463 D40 -1.07269 -0.00228 0.00000 0.01239 0.01235 -1.06035 D41 1.02723 0.00075 0.00000 0.02422 0.02412 1.05135 D42 3.07466 -0.00005 0.00000 0.02235 0.02227 3.09693 D43 0.88996 -0.00101 0.00000 0.01084 0.01084 0.90080 D44 2.98987 0.00202 0.00000 0.02267 0.02261 3.01249 D45 -1.24587 0.00122 0.00000 0.02080 0.02076 -1.22511 D46 2.97503 -0.00099 0.00000 0.02275 0.02270 2.99773 D47 -1.20824 0.00203 0.00000 0.03458 0.03447 -1.17377 D48 0.83920 0.00123 0.00000 0.03270 0.03262 0.87182 D49 1.61138 -0.00151 0.00000 0.00046 0.00054 1.61192 D50 -2.64046 -0.00040 0.00000 0.00462 0.00462 -2.63585 D51 -0.29451 0.00003 0.00000 0.00816 0.00827 -0.28624 D52 -1.16261 0.00101 0.00000 -0.00761 -0.00757 -1.17019 D53 1.78741 0.00068 0.00000 0.00325 0.00333 1.79074 D54 0.59334 -0.00034 0.00000 -0.02996 -0.03017 0.56317 D55 -2.73982 -0.00066 0.00000 -0.01910 -0.01926 -2.75908 D56 -2.96800 0.00114 0.00000 0.00432 0.00433 -2.96366 D57 -0.01797 0.00081 0.00000 0.01518 0.01524 -0.00273 D58 1.18440 0.00000 0.00000 0.02280 0.02263 1.20703 D59 -2.98461 -0.00112 0.00000 0.02017 0.02004 -2.96457 D60 -0.97840 -0.00044 0.00000 0.02758 0.02737 -0.95103 D61 -0.60290 0.00281 0.00000 0.04761 0.04753 -0.55537 D62 1.51127 0.00169 0.00000 0.04497 0.04494 1.55621 D63 -2.76571 0.00238 0.00000 0.05239 0.05227 -2.71343 D64 2.94832 0.00063 0.00000 0.01107 0.01103 2.95935 D65 -1.22069 -0.00049 0.00000 0.00843 0.00843 -1.21225 D66 0.78552 0.00019 0.00000 0.01585 0.01577 0.80129 D67 0.01597 -0.00026 0.00000 0.01345 0.01343 0.02941 D68 2.99453 0.00031 0.00000 -0.02356 -0.02372 2.97082 D69 -2.93322 -0.00048 0.00000 0.00049 0.00054 -2.93268 D70 0.04534 0.00010 0.00000 -0.03653 -0.03661 0.00873 D71 1.14163 -0.00040 0.00000 -0.00915 -0.00916 1.13247 D72 -0.59281 0.00110 0.00000 -0.01076 -0.01078 -0.60359 D73 2.90506 0.00149 0.00000 0.00112 0.00110 2.90615 D74 -1.83414 -0.00074 0.00000 0.02723 0.02707 -1.80707 D75 2.71460 0.00076 0.00000 0.02562 0.02545 2.74005 D76 -0.07072 0.00114 0.00000 0.03750 0.03733 -0.03339 D77 -1.68514 0.00003 0.00000 0.00923 0.00925 -1.67589 D78 1.28766 0.00083 0.00000 -0.02796 -0.02782 1.25984 D79 -1.19792 -0.00092 0.00000 0.01145 0.01155 -1.18637 D80 0.98040 -0.00170 0.00000 0.00656 0.00660 0.98700 D81 2.98579 -0.00126 0.00000 0.01513 0.01519 3.00098 D82 0.53193 0.00163 0.00000 0.02903 0.02914 0.56107 D83 2.71025 0.00086 0.00000 0.02414 0.02420 2.73444 D84 -1.56755 0.00130 0.00000 0.03272 0.03278 -1.53477 D85 -2.94844 0.00069 0.00000 0.01496 0.01499 -2.93345 D86 -0.77012 -0.00009 0.00000 0.01008 0.01004 -0.76008 D87 1.23527 0.00035 0.00000 0.01865 0.01863 1.25390 D88 0.04286 0.00040 0.00000 -0.03429 -0.03423 0.00863 D89 -2.04774 0.00066 0.00000 -0.04459 -0.04460 -2.09234 D90 2.21843 -0.00049 0.00000 -0.04779 -0.04782 2.17061 D91 -2.13048 0.00011 0.00000 -0.03456 -0.03446 -2.16494 D92 2.06211 0.00037 0.00000 -0.04485 -0.04483 2.01728 D93 0.04509 -0.00078 0.00000 -0.04806 -0.04806 -0.00296 D94 2.12153 0.00095 0.00000 -0.03492 -0.03486 2.08667 D95 0.03093 0.00121 0.00000 -0.04521 -0.04523 -0.01429 D96 -1.98608 0.00005 0.00000 -0.04842 -0.04845 -2.03453 D97 0.62127 0.00015 0.00000 -0.01951 -0.01960 0.60167 D98 -1.58191 0.00212 0.00000 -0.00818 -0.00807 -1.58998 D99 2.64257 0.00147 0.00000 -0.00432 -0.00437 2.63820 D100 0.27458 0.00072 0.00000 0.03051 0.03064 0.30522 Item Value Threshold Converged? Maximum Force 0.024620 0.000450 NO RMS Force 0.002735 0.000300 NO Maximum Displacement 0.101189 0.001800 NO RMS Displacement 0.022104 0.001200 NO Predicted change in Energy=-2.313679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.028201 -7.143281 0.602430 2 8 0 -3.045990 -7.033065 -0.362987 3 8 0 1.046623 -6.708595 1.322997 4 6 0 -0.032744 -6.231151 1.009432 5 6 0 -0.578672 -4.847626 0.915186 6 6 0 -1.893369 -4.954122 0.429386 7 6 0 -2.147404 -6.399795 0.169552 8 6 0 -0.662197 -4.454551 3.029745 9 6 0 -1.465058 -5.544520 3.380919 10 6 0 -2.792145 -5.564717 2.932414 11 6 0 -3.226240 -4.520987 2.135779 12 6 0 -2.705466 -3.143814 2.362095 13 6 0 -1.271183 -3.101139 2.869360 14 1 0 0.424822 -4.488158 3.221667 15 1 0 -1.025036 -6.441285 3.846254 16 1 0 -3.399016 -6.473769 3.051919 17 1 0 -4.174706 -4.597497 1.582367 18 1 0 -2.804029 -2.532799 1.425886 19 1 0 -1.249616 -2.587911 3.871769 20 1 0 -0.642832 -2.469573 2.186125 21 1 0 -3.374718 -2.663041 3.130702 22 1 0 0.084524 -3.989002 0.786501 23 1 0 -2.457989 -4.190974 -0.110404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.239564 0.000000 3 O 2.238987 4.438164 0.000000 4 C 1.410166 3.406795 1.221191 0.000000 5 C 2.360069 3.535184 2.504216 1.490323 0.000000 6 C 2.360270 2.505672 3.538399 2.330061 1.405622 7 C 1.411654 1.221509 3.409926 2.281584 2.329403 8 C 3.640753 4.882809 3.303598 2.763002 2.152404 9 C 3.235256 4.328041 3.449442 2.854283 2.711306 10 C 3.321474 3.616650 4.316806 3.428744 3.079430 11 C 3.749528 3.547796 4.868634 3.793644 2.933625 12 C 4.680318 4.761124 5.278783 4.301719 3.085413 13 C 4.640789 5.390551 4.558201 3.845782 2.710827 14 H 4.002669 5.601146 2.986959 2.853309 2.540881 15 H 3.318917 4.706609 3.275676 3.012700 3.366029 16 H 3.474048 3.478365 4.775774 3.944922 3.894139 17 H 4.164347 3.315176 5.637932 4.489202 3.665946 18 H 5.008811 4.848815 5.681142 4.640179 3.251377 19 H 5.611506 6.396836 5.361808 4.790297 3.781251 20 H 4.949763 5.753138 4.644196 3.988268 2.697136 21 H 5.654278 5.604555 6.259597 5.329164 4.183157 22 H 3.349853 4.515280 2.934220 2.256254 1.092531 23 H 3.356865 2.913250 4.547016 3.361275 2.239388 6 7 8 9 10 6 C 0.000000 7 C 1.490643 0.000000 8 C 2.920141 3.764374 0.000000 9 C 3.040323 3.392634 1.398550 0.000000 10 C 2.728695 2.957440 2.403876 1.400972 0.000000 11 C 2.208150 2.925723 2.716230 2.387416 1.382909 12 C 2.769852 3.964857 2.517685 2.887906 2.488684 13 C 3.126361 4.351765 1.492754 2.503876 2.895948 14 H 3.658958 4.425620 1.104343 2.170924 3.404633 15 H 3.826310 3.844421 2.178405 1.101972 2.173970 16 H 3.384373 3.143254 3.401163 2.170700 1.099523 17 H 2.580900 3.058477 3.801718 3.387305 2.160930 18 H 2.772205 4.118640 3.294380 3.832162 3.385601 19 H 4.226508 5.389146 2.130355 3.004811 3.481832 20 H 3.289827 4.666578 2.156898 3.399837 3.841407 21 H 3.839343 4.923215 3.252303 3.465882 2.966216 22 H 2.229585 3.342761 2.409662 3.398801 3.919572 23 H 1.092046 2.248050 3.626966 3.873931 3.355231 11 12 13 14 15 11 C 0.000000 12 C 1.489641 0.000000 13 C 2.525145 1.521941 0.000000 14 H 3.809263 3.513521 2.219094 0.000000 15 H 3.385050 3.987466 3.488766 2.511355 0.000000 16 H 2.163913 3.470658 3.991947 4.311984 2.503559 17 H 1.100776 2.209035 3.510824 4.884150 4.294783 18 H 2.152929 1.122293 2.180881 4.180161 4.929428 19 H 3.264580 2.169710 1.126362 2.614826 3.859997 20 H 3.299217 2.177160 1.122724 2.507373 4.321644 21 H 2.112790 1.126853 2.164507 4.216140 4.506457 22 H 3.614515 3.313742 2.639042 2.508983 4.075157 23 H 2.396760 2.696487 3.387513 4.416064 4.772044 16 17 18 19 20 16 H 0.000000 17 H 2.506327 0.000000 18 H 4.304560 2.483188 0.000000 19 H 4.515747 4.223263 2.898548 0.000000 20 H 4.937585 4.167340 2.291885 1.795434 0.000000 21 H 3.811620 2.603736 1.802510 2.251863 2.897043 22 H 4.841616 4.375467 3.297435 3.641684 2.190128 23 H 4.012104 2.444965 2.286805 4.459561 3.395890 21 22 23 21 H 0.000000 22 H 4.384040 0.000000 23 H 3.698613 2.703628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.119379 -0.058687 0.287695 2 8 0 -2.107629 2.162232 -0.000449 3 8 0 -1.864927 -2.269123 0.038113 4 6 0 -1.415799 -1.165659 -0.230141 5 6 0 -0.265223 -0.670922 -1.037899 6 6 0 -0.312429 0.733583 -1.007727 7 6 0 -1.523749 1.113367 -0.226391 8 6 0 1.292115 -1.330202 0.293600 9 6 0 0.845724 -0.657028 1.435314 10 6 0 0.890197 0.743224 1.441635 11 6 0 1.340799 1.385575 0.302872 12 6 0 2.414833 0.769284 -0.525179 13 6 0 2.396068 -0.752538 -0.528535 14 1 0 1.114549 -2.415308 0.190688 15 1 0 0.314638 -1.196917 2.235821 16 1 0 0.401672 1.305084 2.250713 17 1 0 1.188736 2.468253 0.174841 18 1 0 2.367150 1.160013 -1.576178 19 1 0 3.373088 -1.134338 -0.118227 20 1 0 2.335642 -1.131643 -1.583588 21 1 0 3.397789 1.117299 -0.098003 22 1 0 0.165189 -1.280700 -1.835733 23 1 0 0.101805 1.420776 -1.748496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570242 0.8494612 0.6467207 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0412554405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002152 0.002127 -0.001410 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505245490974E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000473415 0.000965765 -0.002045406 2 8 0.001697180 0.001331962 0.003729579 3 8 -0.002122752 0.000275545 0.000508873 4 6 0.000029239 -0.001115168 -0.002091948 5 6 -0.003489747 -0.002960520 -0.004762654 6 6 0.003854237 -0.000774910 -0.002483456 7 6 0.000310241 0.000388814 0.000535072 8 6 -0.005382421 -0.004498891 0.006645625 9 6 0.006992928 0.007735060 -0.000305386 10 6 0.003514704 -0.004659684 -0.001114112 11 6 -0.003406865 0.004445869 -0.000273600 12 6 -0.001036785 0.000443004 -0.000425416 13 6 0.001126712 -0.001730528 0.000209779 14 1 -0.001618708 0.000344989 0.000007353 15 1 -0.000349359 0.001311621 0.000095421 16 1 -0.000564841 -0.000803381 0.000570081 17 1 -0.001261051 0.000122748 0.000257983 18 1 0.000433070 -0.000341158 -0.000080454 19 1 -0.000020287 -0.001090897 0.000165239 20 1 0.000228792 -0.000444448 -0.000061417 21 1 -0.000317926 0.000423054 -0.000395023 22 1 0.000462762 0.000115731 0.001181338 23 1 0.000447463 0.000515425 0.000132528 ------------------------------------------------------------------- Cartesian Forces: Max 0.007735060 RMS 0.002367475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009137183 RMS 0.001106391 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 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 --- -0.05228 -0.00904 0.00375 0.00892 0.01714 Eigenvalues --- 0.01865 0.01944 0.02361 0.02740 0.02763 Eigenvalues --- 0.02893 0.03249 0.03323 0.03785 0.03900 Eigenvalues --- 0.04100 0.04956 0.05348 0.05544 0.06166 Eigenvalues --- 0.06302 0.06752 0.07156 0.07483 0.07716 Eigenvalues --- 0.08269 0.08792 0.09206 0.10346 0.10555 Eigenvalues --- 0.11673 0.11947 0.13943 0.14193 0.15443 Eigenvalues --- 0.16124 0.18298 0.18943 0.22168 0.24622 Eigenvalues --- 0.25052 0.27116 0.28914 0.30027 0.30823 Eigenvalues --- 0.31301 0.31366 0.31453 0.31949 0.32683 Eigenvalues --- 0.32716 0.32830 0.33027 0.33532 0.34099 Eigenvalues --- 0.35669 0.41605 0.43291 0.45660 0.51913 Eigenvalues --- 0.61593 0.96433 1.015751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 D14 1 0.47420 0.44608 0.19961 0.17318 -0.17149 D55 D61 R6 D54 R27 1 -0.14771 0.13875 -0.13808 -0.13751 0.12601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00183 -0.02050 0.00358 -0.05228 2 R2 0.00274 -0.01503 0.00271 -0.00904 3 R3 0.00001 -0.01792 0.00092 0.00375 4 R4 0.00011 -0.02024 -0.00080 0.00892 5 R5 0.00383 -0.01677 -0.00071 0.01714 6 R6 0.06767 -0.13808 0.00023 0.01865 7 R7 -0.15774 0.44608 0.00004 0.01944 8 R8 0.01222 -0.00306 -0.00008 0.02361 9 R9 0.01127 -0.02476 -0.00048 0.02740 10 R10 -0.18153 0.47420 -0.00074 0.02763 11 R11 0.01206 -0.00960 -0.00022 0.02893 12 R12 0.43079 0.19961 -0.00009 0.03249 13 R13 0.04679 -0.09530 -0.00035 0.03323 14 R14 0.01228 0.00173 -0.00034 0.03785 15 R15 0.00617 -0.00022 0.00002 0.03900 16 R16 -0.03679 0.05438 -0.00047 0.04100 17 R17 -0.00306 0.00183 -0.00018 0.04956 18 R18 0.04461 -0.09488 -0.00011 0.05348 19 R19 -0.01012 -0.00060 -0.00024 0.05544 20 R20 0.02076 -0.00871 -0.00066 0.06166 21 R21 0.00710 -0.00579 -0.00006 0.06302 22 R22 0.00372 -0.00775 -0.00073 0.06752 23 R23 -0.00140 -0.00202 -0.00067 0.07156 24 R24 -0.00295 0.00014 0.00076 0.07483 25 R25 -0.00243 0.00336 0.00000 0.07716 26 R26 -0.00734 -0.00617 -0.00088 0.08269 27 R27 0.27247 0.12601 -0.00094 0.08792 28 A1 0.01274 -0.02068 -0.00187 0.09206 29 A2 -0.00041 -0.00451 0.00000 0.10346 30 A3 0.00348 -0.00255 -0.00087 0.10555 31 A4 -0.00325 0.00584 0.00281 0.11673 32 A5 -0.00641 0.01306 0.00196 0.11947 33 A6 0.07732 -0.05535 -0.00040 0.13943 34 A7 -0.01988 0.03782 0.00083 0.14193 35 A8 -0.00265 -0.01041 -0.00095 0.15443 36 A9 -0.05258 0.01344 -0.00063 0.16124 37 A10 0.08696 -0.06300 0.00005 0.18298 38 A11 -0.01166 0.01807 0.00080 0.18943 39 A12 -0.00559 -0.00961 0.00297 0.22168 40 A13 -0.04634 0.01220 -0.00164 0.24622 41 A14 0.07719 0.00079 -0.00036 0.25052 42 A15 -0.02412 0.00927 -0.00491 0.27116 43 A16 0.09787 -0.06952 -0.00003 0.28914 44 A17 -0.00429 -0.00554 0.00031 0.30027 45 A18 0.00332 -0.00499 -0.00059 0.30823 46 A19 0.06265 -0.03385 0.00038 0.31301 47 A20 0.00125 0.00748 -0.00044 0.31366 48 A21 0.04350 0.07595 0.00049 0.31453 49 A22 -0.10002 -0.00632 -0.00076 0.31949 50 A23 0.06872 -0.06585 0.00014 0.32683 51 A24 0.06654 -0.02983 -0.00109 0.32716 52 A25 0.01860 -0.06769 -0.00005 0.32830 53 A26 -0.04233 0.02239 0.00003 0.33027 54 A27 -0.01362 0.02168 0.00086 0.33532 55 A28 -0.00196 0.01736 -0.00033 0.34099 56 A29 -0.02005 0.02732 -0.00264 0.35669 57 A30 -0.00347 0.01092 -0.00184 0.41605 58 A31 0.02712 -0.03922 -0.00310 0.43291 59 A32 -0.01246 0.01260 -0.00887 0.45660 60 A33 0.03318 -0.05661 -0.00154 0.51913 61 A34 -0.01700 0.03788 -0.00403 0.61593 62 A35 0.08013 -0.04920 0.00087 0.96433 63 A36 0.05356 -0.02480 -0.00438 1.01575 64 A37 0.02220 -0.05358 0.000001000.00000 65 A38 -0.04082 0.01845 0.000001000.00000 66 A39 -0.01550 0.00936 0.000001000.00000 67 A40 0.00032 0.01788 0.000001000.00000 68 A41 -0.01923 0.01093 0.000001000.00000 69 A42 -0.00309 0.01890 0.000001000.00000 70 A43 0.01160 -0.01198 0.000001000.00000 71 A44 0.00472 -0.00367 0.000001000.00000 72 A45 0.00411 -0.00677 0.000001000.00000 73 A46 0.00372 -0.00957 0.000001000.00000 74 A47 -0.01402 0.01569 0.000001000.00000 75 A48 0.00470 -0.00729 0.000001000.00000 76 A49 -0.00907 0.00889 0.000001000.00000 77 A50 0.00433 -0.01640 0.000001000.00000 78 A51 0.01116 0.00173 0.000001000.00000 79 A52 0.00414 -0.00454 0.000001000.00000 80 A53 -0.06886 0.05630 0.000001000.00000 81 A54 -0.03977 0.05005 0.000001000.00000 82 A55 -0.06986 0.03508 0.000001000.00000 83 D1 -0.01190 -0.05178 0.000001000.00000 84 D2 -0.01854 -0.09492 0.000001000.00000 85 D3 0.02040 -0.00423 0.000001000.00000 86 D4 0.01576 0.04516 0.000001000.00000 87 D5 0.10014 0.06334 0.000001000.00000 88 D6 0.01418 0.11103 0.000001000.00000 89 D7 0.03912 0.08209 0.000001000.00000 90 D8 0.18545 -0.01967 0.000001000.00000 91 D9 0.00591 0.05648 0.000001000.00000 92 D10 0.03085 0.02753 0.000001000.00000 93 D11 0.17718 -0.07423 0.000001000.00000 94 D12 -0.00354 -0.08171 0.000001000.00000 95 D13 0.07617 -0.07735 0.000001000.00000 96 D14 0.18178 -0.17149 0.000001000.00000 97 D15 -0.08695 -0.02065 0.000001000.00000 98 D16 -0.00724 -0.01629 0.000001000.00000 99 D17 0.09837 -0.11043 0.000001000.00000 100 D18 -0.17392 0.06538 0.000001000.00000 101 D19 -0.09420 0.06974 0.000001000.00000 102 D20 0.01141 -0.02441 0.000001000.00000 103 D21 -0.02775 0.02785 0.000001000.00000 104 D22 -0.00881 0.02166 0.000001000.00000 105 D23 -0.02190 0.01978 0.000001000.00000 106 D24 -0.00417 0.01700 0.000001000.00000 107 D25 0.01476 0.01081 0.000001000.00000 108 D26 0.00168 0.00893 0.000001000.00000 109 D27 -0.02526 0.00235 0.000001000.00000 110 D28 -0.00632 -0.00383 0.000001000.00000 111 D29 -0.01941 -0.00571 0.000001000.00000 112 D30 -0.07486 0.11482 0.000001000.00000 113 D31 0.11562 -0.04360 0.000001000.00000 114 D32 -0.00814 0.02691 0.000001000.00000 115 D33 -0.01379 0.08994 0.000001000.00000 116 D34 0.02390 -0.01074 0.000001000.00000 117 D35 -0.03021 0.03057 0.000001000.00000 118 D36 -0.03586 0.09360 0.000001000.00000 119 D37 -0.18601 0.11015 0.000001000.00000 120 D38 -0.19166 0.17318 0.000001000.00000 121 D39 -0.15397 0.07250 0.000001000.00000 122 D40 0.02399 0.00253 0.000001000.00000 123 D41 0.00540 0.00865 0.000001000.00000 124 D42 0.01886 0.01387 0.000001000.00000 125 D43 0.04087 0.01930 0.000001000.00000 126 D44 0.02228 0.02542 0.000001000.00000 127 D45 0.03573 0.03063 0.000001000.00000 128 D46 0.04224 0.01327 0.000001000.00000 129 D47 0.02365 0.01939 0.000001000.00000 130 D48 0.03711 0.02461 0.000001000.00000 131 D49 -0.04724 0.08734 0.000001000.00000 132 D50 -0.04105 0.08328 0.000001000.00000 133 D51 -0.04647 0.09011 0.000001000.00000 134 D52 0.03296 -0.06761 0.000001000.00000 135 D53 0.05825 -0.07780 0.000001000.00000 136 D54 0.14329 -0.13751 0.000001000.00000 137 D55 0.16858 -0.14771 0.000001000.00000 138 D56 -0.02789 0.04741 0.000001000.00000 139 D57 -0.00260 0.03721 0.000001000.00000 140 D58 -0.04716 0.04801 0.000001000.00000 141 D59 -0.04736 0.03225 0.000001000.00000 142 D60 -0.04463 0.02749 0.000001000.00000 143 D61 -0.15957 0.13875 0.000001000.00000 144 D62 -0.15978 0.12300 0.000001000.00000 145 D63 -0.15704 0.11824 0.000001000.00000 146 D64 0.00836 -0.04123 0.000001000.00000 147 D65 0.00815 -0.05699 0.000001000.00000 148 D66 0.01089 -0.06175 0.000001000.00000 149 D67 0.01127 0.02881 0.000001000.00000 150 D68 0.02977 -0.00047 0.000001000.00000 151 D69 -0.01063 0.03363 0.000001000.00000 152 D70 0.00787 0.00435 0.000001000.00000 153 D71 -0.04000 0.01653 0.000001000.00000 154 D72 -0.14284 0.07155 0.000001000.00000 155 D73 0.03267 -0.07540 0.000001000.00000 156 D74 -0.06468 0.05742 0.000001000.00000 157 D75 -0.16752 0.11244 0.000001000.00000 158 D76 0.00798 -0.03451 0.000001000.00000 159 D77 -0.06184 0.06602 0.000001000.00000 160 D78 -0.04207 0.03256 0.000001000.00000 161 D79 -0.00562 0.00408 0.000001000.00000 162 D80 -0.01630 0.02242 0.000001000.00000 163 D81 -0.00707 0.01416 0.000001000.00000 164 D82 0.11264 -0.06493 0.000001000.00000 165 D83 0.10197 -0.04659 0.000001000.00000 166 D84 0.11120 -0.05485 0.000001000.00000 167 D85 -0.05837 0.07418 0.000001000.00000 168 D86 -0.06904 0.09253 0.000001000.00000 169 D87 -0.05982 0.08426 0.000001000.00000 170 D88 0.03181 -0.03475 0.000001000.00000 171 D89 0.03198 -0.02425 0.000001000.00000 172 D90 0.01829 -0.01044 0.000001000.00000 173 D91 0.04666 -0.06518 0.000001000.00000 174 D92 0.04682 -0.05468 0.000001000.00000 175 D93 0.03313 -0.04087 0.000001000.00000 176 D94 0.03715 -0.04768 0.000001000.00000 177 D95 0.03732 -0.03718 0.000001000.00000 178 D96 0.02363 -0.02337 0.000001000.00000 179 D97 0.01681 0.02671 0.000001000.00000 180 D98 0.03324 -0.00094 0.000001000.00000 181 D99 0.02008 0.02007 0.000001000.00000 182 D100 -0.11579 0.05035 0.000001000.00000 RFO step: Lambda0=2.436952817D-04 Lambda=-9.84522091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06437998 RMS(Int)= 0.00247750 Iteration 2 RMS(Cart)= 0.00292600 RMS(Int)= 0.00081923 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00081921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66483 -0.00243 0.00000 -0.00718 -0.00724 2.65758 R2 2.66764 -0.00208 0.00000 -0.00954 -0.00967 2.65797 R3 2.30832 -0.00357 0.00000 -0.00639 -0.00639 2.30193 R4 2.30772 -0.00185 0.00000 -0.00145 -0.00145 2.30627 R5 2.81630 -0.00030 0.00000 -0.00207 -0.00197 2.81434 R6 2.65624 -0.00294 0.00000 0.01065 0.00991 2.66615 R7 4.06745 0.00438 0.00000 -0.00635 -0.00769 4.05977 R8 2.06458 0.00010 0.00000 0.00177 0.00168 2.06626 R9 2.81691 -0.00155 0.00000 -0.00960 -0.01053 2.80638 R10 4.17280 0.00160 0.00000 -0.06041 -0.06251 4.11029 R11 2.06367 0.00006 0.00000 -0.00009 -0.00009 2.06358 R12 5.93989 0.00011 0.00000 -0.05776 -0.05611 5.88378 R13 2.64288 -0.00914 0.00000 -0.04734 -0.04696 2.59592 R14 2.82090 -0.00197 0.00000 -0.02900 -0.02922 2.79167 R15 2.08691 -0.00160 0.00000 -0.01158 -0.01158 2.07533 R16 2.64745 0.00097 0.00000 0.00044 0.00111 2.64856 R17 2.08243 -0.00117 0.00000 -0.00809 -0.00809 2.07434 R18 2.61332 0.00365 0.00000 0.04508 0.04491 2.65823 R19 2.07780 0.00074 0.00000 0.00996 0.01021 2.08801 R20 2.81501 -0.00076 0.00000 0.00119 0.00103 2.81604 R21 2.08016 0.00095 0.00000 0.00894 0.00894 2.08911 R22 2.87605 0.00069 0.00000 0.01306 0.01325 2.88930 R23 2.12083 -0.00016 0.00000 0.00013 0.00013 2.12095 R24 2.12944 0.00010 0.00000 0.00100 0.00100 2.13045 R25 2.12852 -0.00035 0.00000 -0.00598 -0.00598 2.12253 R26 2.12164 0.00017 0.00000 -0.00071 0.00012 2.12176 R27 4.13874 0.00005 0.00000 -0.07744 -0.07613 4.06261 A1 1.88337 -0.00071 0.00000 0.00500 0.00335 1.88672 A2 2.03214 -0.00056 0.00000 -0.00390 -0.00369 2.02846 A3 1.90036 0.00019 0.00000 0.00161 0.00057 1.90094 A4 2.35035 0.00039 0.00000 0.00317 0.00340 2.35374 A5 1.86935 0.00009 0.00000 -0.00254 -0.00317 1.86618 A6 1.69272 0.00041 0.00000 0.05725 0.05824 1.75096 A7 2.11142 -0.00023 0.00000 -0.00650 -0.00603 2.10539 A8 1.89344 -0.00027 0.00000 0.00176 -0.00063 1.89281 A9 2.19765 0.00022 0.00000 -0.00779 -0.00786 2.18978 A10 1.56654 -0.00028 0.00000 -0.01815 -0.01780 1.54875 A11 1.86828 -0.00054 0.00000 -0.00178 -0.00193 1.86635 A12 1.85733 0.00029 0.00000 0.00528 0.00330 1.86063 A13 2.21614 0.00040 0.00000 -0.01954 -0.02027 2.19587 A14 1.79473 -0.00021 0.00000 -0.05790 -0.05824 1.73649 A15 2.09841 0.00047 0.00000 0.01543 0.01671 2.11512 A16 1.50356 -0.00066 0.00000 0.05702 0.05847 1.56203 A17 2.03072 -0.00108 0.00000 -0.00535 -0.00604 2.02468 A18 1.89887 0.00107 0.00000 0.00694 0.00546 1.90433 A19 1.59291 0.00010 0.00000 -0.01287 -0.01273 1.58018 A20 2.35202 0.00001 0.00000 0.00185 0.00213 2.35416 A21 1.66560 -0.00084 0.00000 -0.07229 -0.07102 1.59458 A22 1.50158 0.00089 0.00000 0.03403 0.03221 1.53380 A23 1.69777 0.00032 0.00000 -0.00676 -0.00744 1.69033 A24 1.64672 -0.00048 0.00000 -0.00485 -0.00568 1.64104 A25 1.69812 0.00034 0.00000 0.01052 0.01135 1.70947 A26 2.09369 0.00105 0.00000 0.01514 0.01540 2.10909 A27 2.09175 -0.00084 0.00000 -0.00378 -0.00365 2.08810 A28 2.03513 -0.00027 0.00000 -0.01086 -0.01093 2.02419 A29 2.06535 0.00130 0.00000 0.00378 0.00275 2.06810 A30 2.10718 -0.00094 0.00000 -0.01007 -0.00977 2.09741 A31 2.09636 -0.00035 0.00000 0.00902 0.00946 2.10582 A32 2.06109 -0.00100 0.00000 -0.00396 -0.00399 2.05710 A33 2.09434 0.00136 0.00000 0.01446 0.01544 2.10979 A34 2.10988 -0.00022 0.00000 -0.01348 -0.01471 2.09517 A35 1.67865 -0.00095 0.00000 0.02894 0.02805 1.70669 A36 1.65864 0.00052 0.00000 -0.00702 -0.00765 1.65099 A37 1.68902 0.00017 0.00000 0.02191 0.02274 1.71176 A38 2.09497 -0.00074 0.00000 -0.01890 -0.01847 2.07649 A39 2.10322 0.00081 0.00000 -0.00191 -0.00310 2.10012 A40 2.02847 0.00003 0.00000 0.00491 0.00483 2.03331 A41 1.98889 -0.00141 0.00000 -0.01506 -0.01646 1.97244 A42 1.92398 0.00021 0.00000 0.00425 0.00424 1.92822 A43 1.86548 0.00067 0.00000 0.00384 0.00473 1.87020 A44 1.92361 0.00064 0.00000 0.00137 0.00198 1.92559 A45 1.89695 0.00021 0.00000 0.00887 0.00910 1.90605 A46 1.85933 -0.00025 0.00000 -0.00232 -0.00256 1.85677 A47 1.97670 0.00116 0.00000 0.01374 0.01345 1.99015 A48 1.88566 -0.00108 0.00000 -0.00771 -0.00781 1.87785 A49 1.92525 -0.00003 0.00000 -0.03082 -0.03107 1.89418 A50 1.90439 0.00001 0.00000 0.00819 0.00828 1.91267 A51 1.91811 -0.00061 0.00000 0.00410 0.00420 1.92232 A52 1.84892 0.00050 0.00000 0.01276 0.01295 1.86187 A53 1.22505 -0.00023 0.00000 0.01138 0.01084 1.23588 A54 1.75637 0.00076 0.00000 0.05012 0.04897 1.80534 A55 1.84249 -0.00014 0.00000 -0.04362 -0.04643 1.79606 D1 -3.05028 -0.00106 0.00000 -0.11569 -0.11639 3.11651 D2 0.06772 -0.00038 0.00000 -0.08422 -0.08401 -0.01629 D3 2.99859 0.00092 0.00000 0.15215 0.15263 -3.13197 D4 -0.09172 0.00091 0.00000 0.09597 0.09648 0.00476 D5 -1.59692 -0.00006 0.00000 0.06439 0.06679 -1.53013 D6 -0.01646 -0.00039 0.00000 0.03916 0.03849 0.02203 D7 1.93544 -0.00051 0.00000 0.06220 0.05984 1.99527 D8 -2.70834 -0.00063 0.00000 0.07469 0.07312 -2.63522 D9 3.09543 0.00044 0.00000 0.07863 0.07932 -3.10844 D10 -1.23586 0.00033 0.00000 0.10168 0.10066 -1.13520 D11 0.40355 0.00021 0.00000 0.11416 0.11395 0.51750 D12 -0.03861 0.00095 0.00000 0.01956 0.02019 -0.01843 D13 1.87111 0.00061 0.00000 -0.04420 -0.04460 1.82651 D14 -2.70672 0.00013 0.00000 0.02715 0.02620 -2.68052 D15 -1.84875 0.00056 0.00000 -0.04461 -0.04408 -1.89284 D16 0.06097 0.00022 0.00000 -0.10837 -0.10887 -0.04790 D17 1.76633 -0.00026 0.00000 -0.03703 -0.03807 1.72825 D18 2.62475 0.00104 0.00000 -0.01769 -0.01589 2.60886 D19 -1.74871 0.00070 0.00000 -0.08145 -0.08068 -1.82939 D20 -0.04335 0.00022 0.00000 -0.01011 -0.00988 -0.05324 D21 -0.98481 0.00094 0.00000 0.08363 0.08371 -0.90110 D22 -3.09615 -0.00009 0.00000 0.07023 0.07027 -3.02588 D23 1.13540 0.00022 0.00000 0.08059 0.08078 1.21618 D24 0.94722 0.00113 0.00000 0.10445 0.10439 1.05161 D25 -1.16412 0.00010 0.00000 0.09104 0.09095 -1.07317 D26 3.06743 0.00041 0.00000 0.10140 0.10146 -3.11430 D27 -3.10012 0.00118 0.00000 0.08879 0.08841 -3.01171 D28 1.07172 0.00016 0.00000 0.07538 0.07497 1.14669 D29 -0.97992 0.00047 0.00000 0.08574 0.08548 -0.89444 D30 -2.36160 0.00028 0.00000 -0.11540 -0.11398 -2.47558 D31 1.31868 0.00008 0.00000 -0.07432 -0.07397 1.24472 D32 0.08160 -0.00115 0.00000 -0.07190 -0.07247 0.00912 D33 -2.99525 -0.00112 0.00000 -0.14257 -0.14339 -3.13864 D34 1.65221 -0.00082 0.00000 -0.07441 -0.07518 1.57703 D35 -1.87145 -0.00118 0.00000 -0.05266 -0.05186 -1.92331 D36 1.33489 -0.00115 0.00000 -0.12333 -0.12278 1.21211 D37 2.78795 -0.00039 0.00000 -0.08980 -0.08983 2.69812 D38 -0.28890 -0.00037 0.00000 -0.16047 -0.16074 -0.44964 D39 -1.92463 -0.00006 0.00000 -0.09232 -0.09253 -2.01716 D40 -1.06035 0.00114 0.00000 0.11081 0.11068 -0.94967 D41 1.05135 0.00032 0.00000 0.09513 0.09510 1.14645 D42 3.09693 0.00047 0.00000 0.10239 0.10228 -3.08397 D43 0.90080 0.00056 0.00000 0.08691 0.08650 0.98730 D44 3.01249 -0.00026 0.00000 0.07123 0.07093 3.08341 D45 -1.22511 -0.00011 0.00000 0.07848 0.07810 -1.14701 D46 2.99773 0.00089 0.00000 0.11239 0.11141 3.10914 D47 -1.17377 0.00007 0.00000 0.09671 0.09584 -1.07793 D48 0.87182 0.00022 0.00000 0.10397 0.10301 0.97483 D49 1.61192 0.00138 0.00000 0.06650 0.06571 1.67763 D50 -2.63585 0.00024 0.00000 0.05437 0.05537 -2.58047 D51 -0.28624 0.00031 0.00000 0.05870 0.05965 -0.22659 D52 -1.17019 0.00045 0.00000 0.01032 0.01184 -1.15835 D53 1.79074 0.00042 0.00000 0.02836 0.02878 1.81952 D54 0.56317 0.00031 0.00000 0.00392 0.00394 0.56712 D55 -2.75908 0.00028 0.00000 0.02195 0.02088 -2.73820 D56 -2.96366 0.00006 0.00000 0.00304 0.00397 -2.95970 D57 -0.00273 0.00003 0.00000 0.02107 0.02091 0.01817 D58 1.20703 0.00000 0.00000 0.03250 0.03191 1.23895 D59 -2.96457 0.00000 0.00000 0.04622 0.04551 -2.91906 D60 -0.95103 -0.00003 0.00000 0.04059 0.04039 -0.91064 D61 -0.55537 -0.00029 0.00000 0.04046 0.04126 -0.51411 D62 1.55621 -0.00029 0.00000 0.05418 0.05487 1.61108 D63 -2.71343 -0.00031 0.00000 0.04854 0.04974 -2.66369 D64 2.95935 0.00008 0.00000 0.04002 0.03995 2.99930 D65 -1.21225 0.00009 0.00000 0.05375 0.05355 -1.15870 D66 0.80129 0.00006 0.00000 0.04811 0.04843 0.84971 D67 0.02941 -0.00071 0.00000 -0.01900 -0.01973 0.00967 D68 2.97082 -0.00001 0.00000 -0.03706 -0.03892 2.93190 D69 -2.93268 -0.00061 0.00000 -0.03488 -0.03470 -2.96738 D70 0.00873 0.00009 0.00000 -0.05294 -0.05388 -0.04515 D71 1.13247 0.00079 0.00000 -0.00190 -0.00313 1.12935 D72 -0.60359 0.00090 0.00000 -0.00724 -0.00680 -0.61039 D73 2.90615 0.00059 0.00000 0.04164 0.04077 2.94692 D74 -1.80707 -0.00010 0.00000 0.01297 0.01228 -1.79479 D75 2.74005 0.00001 0.00000 0.00763 0.00861 2.74866 D76 -0.03339 -0.00030 0.00000 0.05651 0.05618 0.02279 D77 -1.67589 -0.00077 0.00000 -0.06534 -0.06421 -1.74010 D78 1.25984 -0.00014 0.00000 -0.08268 -0.08246 1.17737 D79 -1.18637 -0.00001 0.00000 0.02565 0.02627 -1.16010 D80 0.98700 -0.00005 0.00000 0.01950 0.01991 1.00691 D81 3.00098 0.00012 0.00000 0.02105 0.02169 3.02267 D82 0.56107 -0.00095 0.00000 0.05166 0.05084 0.61191 D83 2.73444 -0.00100 0.00000 0.04551 0.04448 2.77892 D84 -1.53477 -0.00082 0.00000 0.04707 0.04626 -1.48851 D85 -2.93345 -0.00048 0.00000 0.00367 0.00367 -2.92978 D86 -0.76008 -0.00052 0.00000 -0.00247 -0.00269 -0.76277 D87 1.25390 -0.00035 0.00000 -0.00092 -0.00091 1.25299 D88 0.00863 -0.00051 0.00000 -0.07397 -0.07443 -0.06580 D89 -2.09234 0.00010 0.00000 -0.07890 -0.07932 -2.17165 D90 2.17061 -0.00017 0.00000 -0.10120 -0.10219 2.06842 D91 -2.16494 -0.00023 0.00000 -0.06937 -0.06931 -2.23425 D92 2.01728 0.00037 0.00000 -0.07431 -0.07420 1.94308 D93 -0.00296 0.00011 0.00000 -0.09660 -0.09707 -0.10004 D94 2.08667 -0.00041 0.00000 -0.07249 -0.07266 2.01402 D95 -0.01429 0.00020 0.00000 -0.07742 -0.07754 -0.09183 D96 -2.03453 -0.00007 0.00000 -0.09971 -0.10041 -2.13495 D97 0.60167 0.00092 0.00000 -0.05459 -0.05458 0.54710 D98 -1.58998 -0.00011 0.00000 -0.05324 -0.05284 -1.64282 D99 2.63820 -0.00009 0.00000 -0.07215 -0.07230 2.56591 D100 0.30522 -0.00005 0.00000 0.10593 0.10537 0.41059 Item Value Threshold Converged? Maximum Force 0.009137 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.230869 0.001800 NO RMS Displacement 0.064412 0.001200 NO Predicted change in Energy=-4.887960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.077958 -7.121302 0.494997 2 8 0 -3.142996 -6.910894 -0.314928 3 8 0 0.946818 -6.829623 1.388945 4 6 0 -0.073352 -6.280136 1.005859 5 6 0 -0.550380 -4.870358 0.951697 6 6 0 -1.860529 -4.899879 0.429036 7 6 0 -2.178385 -6.321133 0.138439 8 6 0 -0.665221 -4.421946 3.049573 9 6 0 -1.419536 -5.512272 3.409089 10 6 0 -2.735706 -5.600282 2.935466 11 6 0 -3.206103 -4.566806 2.105169 12 6 0 -2.742793 -3.172679 2.354981 13 6 0 -1.294258 -3.101936 2.839167 14 1 0 0.412200 -4.412997 3.262092 15 1 0 -0.951040 -6.362567 3.921377 16 1 0 -3.311063 -6.538792 3.030485 17 1 0 -4.162145 -4.678928 1.561513 18 1 0 -2.877735 -2.543346 1.435513 19 1 0 -1.249755 -2.545437 3.813795 20 1 0 -0.670147 -2.521749 2.108060 21 1 0 -3.419119 -2.733668 3.142920 22 1 0 0.159169 -4.046095 0.839040 23 1 0 -2.350611 -4.088542 -0.113191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.228146 0.000000 3 O 2.232473 4.431295 0.000000 4 C 1.406333 3.400743 1.220426 0.000000 5 C 2.356620 3.534089 2.504298 1.489282 0.000000 6 C 2.356159 2.498477 3.539285 2.330629 1.410864 7 C 1.406536 1.218128 3.404294 2.277116 2.327345 8 C 3.739349 4.863548 3.339650 2.824879 2.148335 9 C 3.346279 4.335293 3.378761 2.859604 2.684448 10 C 3.319265 3.528265 4.178994 3.357634 3.040358 11 C 3.694198 3.369807 4.783311 3.736054 2.911272 12 C 4.671492 4.611163 5.283909 4.313041 3.107732 13 C 4.658027 5.279613 4.584890 3.866856 2.691322 14 H 4.148771 5.627965 3.103962 2.968595 2.544340 15 H 3.511676 4.801211 3.198940 3.045878 3.347569 16 H 3.428524 3.370237 4.572613 3.827372 3.837499 17 H 4.076133 3.088910 5.545879 4.426154 3.667884 18 H 5.008138 4.712736 5.744697 4.691775 3.326506 19 H 5.655305 6.299836 5.390648 4.818340 3.753131 20 H 4.891234 5.590211 4.657197 3.961878 2.620589 21 H 5.634170 5.429750 6.238164 5.323403 4.194827 22 H 3.332528 4.521395 2.944625 2.252294 1.093417 23 H 3.344723 2.938409 4.543454 3.352799 2.232947 6 7 8 9 10 6 C 0.000000 7 C 1.485073 0.000000 8 C 2.919656 3.790946 0.000000 9 C 3.074120 3.453586 1.373701 0.000000 10 C 2.745668 2.941699 2.385037 1.401559 0.000000 11 C 2.175069 2.828761 2.714583 2.405397 1.406677 12 C 2.733290 3.891577 2.521791 2.887187 2.496051 13 C 3.059738 4.294047 1.477289 2.479965 2.885962 14 H 3.664500 4.484342 1.098217 2.141324 3.380184 15 H 3.893980 3.977275 2.146566 1.097693 2.176725 16 H 3.399650 3.113561 3.388492 2.185168 1.104927 17 H 2.574638 2.942326 3.809047 3.410265 2.184347 18 H 2.756982 4.055017 3.321076 3.851736 3.408062 19 H 4.168097 5.350371 2.108792 2.999121 3.508787 20 H 3.145097 4.537566 2.120665 3.346265 3.798487 21 H 3.806158 4.841099 3.231555 3.433631 2.954246 22 H 2.230747 3.336285 2.389003 3.353675 3.897538 23 H 1.091997 2.253318 3.599273 3.911568 3.424612 11 12 13 14 15 11 C 0.000000 12 C 1.490185 0.000000 13 C 2.517886 1.528952 0.000000 14 H 3.801873 3.509304 2.193113 0.000000 15 H 3.407151 3.979870 3.452636 2.468584 0.000000 16 H 2.180815 3.479935 3.989496 4.293638 2.528726 17 H 1.105509 2.216515 3.513415 4.887466 4.326061 18 H 2.156538 1.122360 2.188531 4.201863 4.947538 19 H 3.291297 2.179617 1.123197 2.560127 3.830312 20 H 3.257812 2.186445 1.122786 2.465782 4.256631 21 H 2.117239 1.127385 2.177825 4.184895 4.457165 22 H 3.633081 3.388557 2.646582 2.463701 4.012407 23 H 2.425226 2.661669 3.287201 4.373892 4.838154 16 17 18 19 20 16 H 0.000000 17 H 2.518196 0.000000 18 H 4.323805 2.495255 0.000000 19 H 4.561737 4.255182 2.882108 0.000000 20 H 4.895093 4.140796 2.307863 1.801676 0.000000 21 H 3.808318 2.614762 1.801266 2.278517 2.944943 22 H 4.801924 4.426760 3.440468 3.617487 2.149839 23 H 4.099865 2.536700 2.250327 4.360536 3.195740 21 22 23 21 H 0.000000 22 H 4.453591 0.000000 23 H 3.685058 2.684687 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.158883 -0.026363 0.198817 2 8 0 -1.993688 2.192318 0.077163 3 8 0 -1.875243 -2.237393 0.077040 4 6 0 -1.437232 -1.146509 -0.250921 5 6 0 -0.262901 -0.679694 -1.038950 6 6 0 -0.290000 0.730782 -1.019991 7 6 0 -1.491951 1.129941 -0.244474 8 6 0 1.339752 -1.346015 0.227093 9 6 0 0.876022 -0.780294 1.389834 10 6 0 0.833525 0.617538 1.482720 11 6 0 1.259589 1.363674 0.368947 12 6 0 2.383090 0.844311 -0.460908 13 6 0 2.387863 -0.680484 -0.573478 14 1 0 1.222970 -2.425791 0.064227 15 1 0 0.406750 -1.406860 2.159333 16 1 0 0.291865 1.114911 2.307395 17 1 0 1.074439 2.452582 0.322571 18 1 0 2.365490 1.310581 -1.481680 19 1 0 3.380615 -1.080133 -0.232458 20 1 0 2.267482 -0.989322 -1.646221 21 1 0 3.341233 1.183215 0.027049 22 1 0 0.148705 -1.295560 -1.843220 23 1 0 0.136433 1.388363 -1.780386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574071 0.8630226 0.6545256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1035796160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.017262 0.001233 0.000891 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499323476018E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001303243 -0.003392483 0.000448522 2 8 -0.005056048 -0.002580368 -0.003022814 3 8 0.001041506 -0.000018790 -0.000673949 4 6 0.001107814 0.000595266 0.000874380 5 6 -0.000532349 0.000348376 -0.004555894 6 6 0.003001540 0.001640815 0.003582748 7 6 0.000251356 0.001817295 0.001956328 8 6 0.012321074 0.007822940 -0.003195510 9 6 -0.018070532 -0.016259406 0.004073180 10 6 -0.003516934 0.006151699 -0.012269553 11 6 0.003780410 -0.009563965 0.008563412 12 6 0.002618230 -0.000373563 0.002131812 13 6 -0.005871765 0.010014701 -0.004377849 14 1 0.004559929 0.000329573 0.000776359 15 1 -0.000405559 -0.003222579 0.001256288 16 1 0.001861346 0.003288473 0.001555995 17 1 0.002790548 -0.000459963 0.001421384 18 1 0.000891891 -0.000500512 0.000382873 19 1 -0.001357277 0.001491457 0.001069648 20 1 -0.001509925 0.003270825 -0.000159682 21 1 0.000998835 0.000121657 -0.000345311 22 1 0.000612680 -0.000389428 0.000311671 23 1 -0.000820013 -0.000132019 0.000195962 ------------------------------------------------------------------- Cartesian Forces: Max 0.018070532 RMS 0.004769821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020954330 RMS 0.002403834 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 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 --- -0.05308 0.00061 0.00371 0.01066 0.01730 Eigenvalues --- 0.01867 0.01943 0.02366 0.02716 0.02749 Eigenvalues --- 0.02906 0.03246 0.03318 0.03785 0.03897 Eigenvalues --- 0.04189 0.04971 0.05345 0.05569 0.06223 Eigenvalues --- 0.06309 0.06819 0.07143 0.07478 0.07765 Eigenvalues --- 0.08347 0.08686 0.09188 0.10163 0.10422 Eigenvalues --- 0.11632 0.11967 0.13963 0.14202 0.15424 Eigenvalues --- 0.16116 0.18397 0.18867 0.22142 0.24736 Eigenvalues --- 0.25061 0.27341 0.28974 0.29852 0.30862 Eigenvalues --- 0.31300 0.31367 0.31463 0.31909 0.32659 Eigenvalues --- 0.32722 0.32748 0.33031 0.33619 0.34100 Eigenvalues --- 0.35740 0.41599 0.43289 0.46622 0.51970 Eigenvalues --- 0.61697 0.96450 1.016271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 D14 1 0.47503 0.44472 0.19849 0.17783 -0.16988 D55 D54 D61 R6 R27 1 -0.14860 -0.13879 0.13826 -0.13741 0.12360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00430 -0.02108 -0.00061 -0.05308 2 R2 0.00340 -0.01531 0.00087 0.00061 3 R3 0.00089 -0.01849 0.00060 0.00371 4 R4 0.00030 -0.02022 0.00206 0.01066 5 R5 0.00552 -0.01778 0.00025 0.01730 6 R6 0.06725 -0.13741 -0.00002 0.01867 7 R7 -0.15841 0.44472 0.00065 0.01943 8 R8 0.01331 -0.00408 0.00121 0.02366 9 R9 0.01161 -0.02479 -0.00059 0.02716 10 R10 -0.17791 0.47503 -0.00102 0.02749 11 R11 0.01222 -0.00968 -0.00010 0.02906 12 R12 0.43582 0.19849 -0.00018 0.03246 13 R13 0.05243 -0.09780 0.00045 0.03318 14 R14 0.01763 -0.00207 -0.00037 0.03785 15 R15 0.00786 -0.00115 -0.00047 0.03897 16 R16 -0.03835 0.05560 -0.00004 0.04189 17 R17 -0.00197 0.00134 0.00065 0.04971 18 R18 0.04083 -0.09284 0.00072 0.05345 19 R19 -0.01178 -0.00007 -0.00024 0.05569 20 R20 0.01991 -0.00746 0.00082 0.06223 21 R21 0.00593 -0.00509 0.00008 0.06309 22 R22 0.00158 -0.00630 -0.00200 0.06819 23 R23 -0.00143 -0.00166 -0.00152 0.07143 24 R24 -0.00313 0.00048 -0.00114 0.07478 25 R25 -0.00163 0.00292 0.00004 0.07765 26 R26 -0.00997 -0.00649 0.00080 0.08347 27 R27 0.28170 0.12360 -0.00014 0.08686 28 A1 0.01194 -0.02279 -0.00174 0.09188 29 A2 0.00011 -0.00223 -0.00032 0.10163 30 A3 0.00392 -0.00524 0.00091 0.10422 31 A4 -0.00391 0.00793 -0.00103 0.11632 32 A5 -0.00874 0.01356 0.00073 0.11967 33 A6 0.07065 -0.05898 -0.00278 0.13963 34 A7 -0.02460 0.04115 -0.00033 0.14202 35 A8 -0.00256 -0.01013 -0.00202 0.15424 36 A9 -0.05065 0.01537 -0.00410 0.16116 37 A10 0.09034 -0.06228 0.00047 0.18397 38 A11 -0.00895 0.01706 0.00029 0.18867 39 A12 -0.00556 -0.01138 -0.00019 0.22142 40 A13 -0.04635 0.01523 0.00630 0.24736 41 A14 0.08328 0.00487 -0.00097 0.25061 42 A15 -0.02922 0.00919 0.01005 0.27341 43 A16 0.09297 -0.07250 -0.00098 0.28974 44 A17 -0.00023 -0.00426 -0.00083 0.29852 45 A18 0.00163 -0.00507 -0.00096 0.30862 46 A19 0.06746 -0.03246 -0.00110 0.31300 47 A20 -0.00139 0.00963 0.00068 0.31367 48 A21 0.05160 0.07844 -0.00237 0.31463 49 A22 -0.10441 -0.00837 -0.00004 0.31909 50 A23 0.06896 -0.06416 -0.00213 0.32659 51 A24 0.06833 -0.03130 0.00198 0.32722 52 A25 0.01799 -0.06738 0.00095 0.32748 53 A26 -0.04508 0.02235 0.00055 0.33031 54 A27 -0.01334 0.01988 -0.00944 0.33619 55 A28 0.00010 0.01861 0.00154 0.34100 56 A29 -0.01939 0.02910 0.00382 0.35740 57 A30 -0.00285 0.00937 0.00319 0.41599 58 A31 0.02532 -0.03936 0.00167 0.43289 59 A32 -0.01199 0.01064 0.02485 0.46622 60 A33 0.02589 -0.05411 0.00095 0.51970 61 A34 -0.00916 0.03615 0.00712 0.61697 62 A35 0.07717 -0.05159 -0.00371 0.96450 63 A36 0.05527 -0.02176 0.00586 1.01627 64 A37 0.02057 -0.05410 0.000001000.00000 65 A38 -0.04090 0.01869 0.000001000.00000 66 A39 -0.01851 0.01391 0.000001000.00000 67 A40 -0.00274 0.01931 0.000001000.00000 68 A41 -0.01678 0.01095 0.000001000.00000 69 A42 -0.00446 0.01935 0.000001000.00000 70 A43 0.01155 -0.01237 0.000001000.00000 71 A44 0.00432 -0.00337 0.000001000.00000 72 A45 0.00282 -0.00668 0.000001000.00000 73 A46 0.00411 -0.00980 0.000001000.00000 74 A47 -0.01434 0.01437 0.000001000.00000 75 A48 0.00449 -0.00789 0.000001000.00000 76 A49 -0.00329 0.00915 0.000001000.00000 77 A50 0.00353 -0.01566 0.000001000.00000 78 A51 0.00792 0.00389 0.000001000.00000 79 A52 0.00260 -0.00523 0.000001000.00000 80 A53 -0.06877 0.05332 0.000001000.00000 81 A54 -0.04605 0.05006 0.000001000.00000 82 A55 -0.05685 0.03235 0.000001000.00000 83 D1 0.00389 -0.04830 0.000001000.00000 84 D2 -0.00695 -0.09216 0.000001000.00000 85 D3 -0.00058 -0.00864 0.000001000.00000 86 D4 0.00264 0.04262 0.000001000.00000 87 D5 0.08978 0.06271 0.000001000.00000 88 D6 0.00832 0.10912 0.000001000.00000 89 D7 0.03150 0.07838 0.000001000.00000 90 D8 0.17588 -0.02181 0.000001000.00000 91 D9 -0.00544 0.05371 0.000001000.00000 92 D10 0.01774 0.02298 0.000001000.00000 93 D11 0.16211 -0.07722 0.000001000.00000 94 D12 -0.00643 -0.08006 0.000001000.00000 95 D13 0.08088 -0.07242 0.000001000.00000 96 D14 0.17756 -0.16988 0.000001000.00000 97 D15 -0.08171 -0.01481 0.000001000.00000 98 D16 0.00560 -0.00717 0.000001000.00000 99 D17 0.10228 -0.10462 0.000001000.00000 100 D18 -0.17421 0.06812 0.000001000.00000 101 D19 -0.08689 0.07576 0.000001000.00000 102 D20 0.00978 -0.02169 0.000001000.00000 103 D21 -0.03921 0.03117 0.000001000.00000 104 D22 -0.01670 0.02425 0.000001000.00000 105 D23 -0.03264 0.02138 0.000001000.00000 106 D24 -0.01914 0.01728 0.000001000.00000 107 D25 0.00337 0.01037 0.000001000.00000 108 D26 -0.01257 0.00749 0.000001000.00000 109 D27 -0.03800 0.00653 0.000001000.00000 110 D28 -0.01550 -0.00039 0.000001000.00000 111 D29 -0.03144 -0.00327 0.000001000.00000 112 D30 -0.06209 0.12099 0.000001000.00000 113 D31 0.12412 -0.03713 0.000001000.00000 114 D32 0.00257 0.02625 0.000001000.00000 115 D33 0.00666 0.09119 0.000001000.00000 116 D34 0.03776 -0.01084 0.000001000.00000 117 D35 -0.02114 0.03170 0.000001000.00000 118 D36 -0.01705 0.09664 0.000001000.00000 119 D37 -0.17716 0.11288 0.000001000.00000 120 D38 -0.17306 0.17783 0.000001000.00000 121 D39 -0.14197 0.07580 0.000001000.00000 122 D40 0.01033 0.00095 0.000001000.00000 123 D41 -0.00696 0.00676 0.000001000.00000 124 D42 0.00480 0.01320 0.000001000.00000 125 D43 0.03093 0.01798 0.000001000.00000 126 D44 0.01365 0.02378 0.000001000.00000 127 D45 0.02541 0.03022 0.000001000.00000 128 D46 0.02664 0.01394 0.000001000.00000 129 D47 0.00935 0.01975 0.000001000.00000 130 D48 0.02111 0.02618 0.000001000.00000 131 D49 -0.05765 0.08847 0.000001000.00000 132 D50 -0.05464 0.08493 0.000001000.00000 133 D51 -0.05716 0.09236 0.000001000.00000 134 D52 0.03077 -0.06653 0.000001000.00000 135 D53 0.05429 -0.07635 0.000001000.00000 136 D54 0.14498 -0.13879 0.000001000.00000 137 D55 0.16851 -0.14860 0.000001000.00000 138 D56 -0.02927 0.04710 0.000001000.00000 139 D57 -0.00574 0.03728 0.000001000.00000 140 D58 -0.05178 0.04727 0.000001000.00000 141 D59 -0.05336 0.03098 0.000001000.00000 142 D60 -0.04966 0.02542 0.000001000.00000 143 D61 -0.16726 0.13826 0.000001000.00000 144 D62 -0.16884 0.12197 0.000001000.00000 145 D63 -0.16513 0.11640 0.000001000.00000 146 D64 0.00329 -0.04138 0.000001000.00000 147 D65 0.00171 -0.05767 0.000001000.00000 148 D66 0.00542 -0.06324 0.000001000.00000 149 D67 0.01373 0.03075 0.000001000.00000 150 D68 0.03663 -0.00185 0.000001000.00000 151 D69 -0.00715 0.03584 0.000001000.00000 152 D70 0.01575 0.00323 0.000001000.00000 153 D71 -0.04160 0.01839 0.000001000.00000 154 D72 -0.14168 0.06960 0.000001000.00000 155 D73 0.02684 -0.07509 0.000001000.00000 156 D74 -0.06888 0.06247 0.000001000.00000 157 D75 -0.16896 0.11368 0.000001000.00000 158 D76 -0.00044 -0.03101 0.000001000.00000 159 D77 -0.05176 0.07133 0.000001000.00000 160 D78 -0.02859 0.03451 0.000001000.00000 161 D79 -0.00780 0.00378 0.000001000.00000 162 D80 -0.01795 0.02228 0.000001000.00000 163 D81 -0.00890 0.01377 0.000001000.00000 164 D82 0.10585 -0.06505 0.000001000.00000 165 D83 0.09570 -0.04655 0.000001000.00000 166 D84 0.10474 -0.05506 0.000001000.00000 167 D85 -0.05959 0.07292 0.000001000.00000 168 D86 -0.06974 0.09143 0.000001000.00000 169 D87 -0.06070 0.08292 0.000001000.00000 170 D88 0.04037 -0.03227 0.000001000.00000 171 D89 0.04174 -0.02043 0.000001000.00000 172 D90 0.03183 -0.00706 0.000001000.00000 173 D91 0.05529 -0.06317 0.000001000.00000 174 D92 0.05665 -0.05133 0.000001000.00000 175 D93 0.04674 -0.03796 0.000001000.00000 176 D94 0.04616 -0.04543 0.000001000.00000 177 D95 0.04753 -0.03359 0.000001000.00000 178 D96 0.03761 -0.02022 0.000001000.00000 179 D97 0.02529 0.02962 0.000001000.00000 180 D98 0.04029 0.00260 0.000001000.00000 181 D99 0.03024 0.02226 0.000001000.00000 182 D100 -0.13285 0.05314 0.000001000.00000 RFO step: Lambda0=7.063598839D-06 Lambda=-3.42863360D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02512584 RMS(Int)= 0.00058668 Iteration 2 RMS(Cart)= 0.00058281 RMS(Int)= 0.00027200 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00027200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 0.00261 0.00000 0.00344 0.00348 2.66107 R2 2.65797 0.00333 0.00000 0.00624 0.00622 2.66419 R3 2.30193 0.00638 0.00000 0.00548 0.00548 2.30740 R4 2.30627 0.00067 0.00000 -0.00042 -0.00042 2.30585 R5 2.81434 0.00154 0.00000 0.00291 0.00296 2.81730 R6 2.66615 -0.00124 0.00000 -0.00794 -0.00788 2.65827 R7 4.05977 0.00008 0.00000 0.00707 0.00628 4.06605 R8 2.06626 0.00140 0.00000 0.00222 0.00250 2.06876 R9 2.80638 0.00226 0.00000 0.00392 0.00370 2.81008 R10 4.11029 0.00037 0.00000 -0.02103 -0.02109 4.08919 R11 2.06358 0.00017 0.00000 0.00089 0.00089 2.06447 R12 5.88378 -0.00107 0.00000 0.01789 0.01804 5.90182 R13 2.59592 0.02095 0.00000 0.04759 0.04750 2.64342 R14 2.79167 0.00863 0.00000 0.04202 0.04185 2.83352 R15 2.07533 0.00463 0.00000 0.01230 0.01230 2.08763 R16 2.64856 -0.00452 0.00000 -0.01577 -0.01556 2.63300 R17 2.07434 0.00291 0.00000 0.00688 0.00688 2.08122 R18 2.65823 -0.01060 0.00000 -0.03096 -0.03069 2.62755 R19 2.08801 -0.00333 0.00000 -0.01243 -0.01233 2.07568 R20 2.81604 0.00238 0.00000 -0.00344 -0.00339 2.81266 R21 2.08911 -0.00307 0.00000 -0.00902 -0.00902 2.08009 R22 2.88930 -0.00523 0.00000 -0.01651 -0.01678 2.87252 R23 2.12095 -0.00070 0.00000 -0.00405 -0.00405 2.11691 R24 2.13045 -0.00079 0.00000 -0.00295 -0.00295 2.12750 R25 2.12253 0.00161 0.00000 0.00594 0.00594 2.12848 R26 2.12176 0.00083 0.00000 0.00212 0.00235 2.12411 R27 4.06261 0.00337 0.00000 0.11059 0.11099 4.17360 A1 1.88672 -0.00091 0.00000 -0.00313 -0.00316 1.88356 A2 2.02846 -0.00004 0.00000 -0.00040 -0.00049 2.02797 A3 1.90094 0.00056 0.00000 0.00203 0.00202 1.90296 A4 2.35374 -0.00052 0.00000 -0.00144 -0.00153 2.35221 A5 1.86618 -0.00016 0.00000 -0.00086 -0.00094 1.86524 A6 1.75096 0.00037 0.00000 0.02381 0.02417 1.77513 A7 2.10539 0.00043 0.00000 -0.00687 -0.00690 2.09849 A8 1.89281 -0.00024 0.00000 -0.01862 -0.01882 1.87400 A9 2.18978 -0.00009 0.00000 0.00831 0.00860 2.19838 A10 1.54875 -0.00036 0.00000 -0.00491 -0.00520 1.54355 A11 1.86635 0.00147 0.00000 0.00415 0.00422 1.87057 A12 1.86063 0.00028 0.00000 0.01711 0.01683 1.87746 A13 2.19587 -0.00076 0.00000 -0.00107 -0.00095 2.19493 A14 1.73649 -0.00107 0.00000 -0.02291 -0.02281 1.71367 A15 2.11512 -0.00080 0.00000 -0.00171 -0.00184 2.11328 A16 1.56203 0.00071 0.00000 0.00098 0.00096 1.56299 A17 2.02468 0.00097 0.00000 0.00315 0.00320 2.02787 A18 1.90433 -0.00097 0.00000 -0.00227 -0.00221 1.90212 A19 1.58018 0.00204 0.00000 -0.00205 -0.00187 1.57830 A20 2.35416 0.00000 0.00000 -0.00088 -0.00098 2.35318 A21 1.59458 -0.00055 0.00000 -0.00121 -0.00101 1.59357 A22 1.53380 -0.00096 0.00000 0.00319 0.00280 1.53659 A23 1.69033 -0.00077 0.00000 -0.00580 -0.00565 1.68469 A24 1.64104 -0.00049 0.00000 0.00666 0.00630 1.64733 A25 1.70947 0.00040 0.00000 0.00656 0.00645 1.71592 A26 2.10909 -0.00203 0.00000 -0.00917 -0.00919 2.09990 A27 2.08810 0.00213 0.00000 0.00330 0.00334 2.09143 A28 2.02419 0.00020 0.00000 0.00318 0.00323 2.02743 A29 2.06810 -0.00387 0.00000 -0.00635 -0.00647 2.06163 A30 2.09741 0.00390 0.00000 0.01287 0.01289 2.11030 A31 2.10582 -0.00007 0.00000 -0.00629 -0.00620 2.09962 A32 2.05710 0.00341 0.00000 0.00486 0.00450 2.06160 A33 2.10979 -0.00418 0.00000 -0.00728 -0.00811 2.10168 A34 2.09517 0.00106 0.00000 0.01357 0.01328 2.10844 A35 1.70669 0.00210 0.00000 0.00398 0.00406 1.71075 A36 1.65099 -0.00186 0.00000 0.00269 0.00223 1.65322 A37 1.71176 -0.00014 0.00000 -0.00326 -0.00301 1.70875 A38 2.07649 0.00302 0.00000 0.01011 0.01027 2.08676 A39 2.10012 -0.00226 0.00000 -0.00845 -0.00847 2.09164 A40 2.03331 -0.00080 0.00000 -0.00292 -0.00304 2.03027 A41 1.97244 0.00317 0.00000 0.00753 0.00732 1.97976 A42 1.92822 -0.00061 0.00000 -0.00416 -0.00406 1.92416 A43 1.87020 -0.00067 0.00000 0.00209 0.00215 1.87236 A44 1.92559 -0.00179 0.00000 -0.00598 -0.00615 1.91943 A45 1.90605 -0.00089 0.00000 -0.00450 -0.00421 1.90184 A46 1.85677 0.00067 0.00000 0.00513 0.00509 1.86186 A47 1.99015 -0.00318 0.00000 -0.01288 -0.01282 1.97733 A48 1.87785 0.00211 0.00000 0.00877 0.00843 1.88628 A49 1.89418 0.00032 0.00000 0.01962 0.01976 1.91394 A50 1.91267 -0.00046 0.00000 -0.01097 -0.01072 1.90195 A51 1.92232 0.00162 0.00000 -0.00476 -0.00532 1.91700 A52 1.86187 -0.00023 0.00000 0.00158 0.00174 1.86361 A53 1.23588 0.00003 0.00000 -0.03096 -0.03100 1.20488 A54 1.80534 -0.00097 0.00000 -0.02031 -0.02104 1.78430 A55 1.79606 0.00099 0.00000 -0.02336 -0.02426 1.77180 D1 3.11651 0.00048 0.00000 0.01476 0.01463 3.13114 D2 -0.01629 0.00019 0.00000 -0.00386 -0.00382 -0.02012 D3 -3.13197 -0.00048 0.00000 0.00251 0.00260 -3.12936 D4 0.00476 -0.00038 0.00000 0.00291 0.00296 0.00772 D5 -1.53013 -0.00007 0.00000 0.00024 0.00064 -1.52949 D6 0.02203 0.00009 0.00000 0.00341 0.00330 0.02532 D7 1.99527 -0.00008 0.00000 -0.00755 -0.00776 1.98752 D8 -2.63522 -0.00018 0.00000 -0.00046 -0.00096 -2.63618 D9 -3.10844 -0.00029 0.00000 -0.02017 -0.02005 -3.12849 D10 -1.13520 -0.00045 0.00000 -0.03113 -0.03110 -1.16630 D11 0.51750 -0.00056 0.00000 -0.02404 -0.02430 0.49319 D12 -0.01843 -0.00031 0.00000 -0.00156 -0.00142 -0.01985 D13 1.82651 -0.00081 0.00000 -0.01868 -0.01853 1.80798 D14 -2.68052 0.00000 0.00000 -0.00421 -0.00417 -2.68470 D15 -1.89284 -0.00056 0.00000 -0.02035 -0.02042 -1.91326 D16 -0.04790 -0.00106 0.00000 -0.03747 -0.03753 -0.08544 D17 1.72825 -0.00025 0.00000 -0.02299 -0.02318 1.70508 D18 2.60886 0.00016 0.00000 -0.00305 -0.00261 2.60625 D19 -1.82939 -0.00034 0.00000 -0.02017 -0.01972 -1.84911 D20 -0.05324 0.00047 0.00000 -0.00570 -0.00536 -0.05860 D21 -0.90110 -0.00230 0.00000 0.01975 0.01983 -0.88126 D22 -3.02588 -0.00002 0.00000 0.02878 0.02894 -2.99694 D23 1.21618 -0.00018 0.00000 0.02327 0.02339 1.23956 D24 1.05161 -0.00239 0.00000 0.02295 0.02271 1.07433 D25 -1.07317 -0.00011 0.00000 0.03198 0.03183 -1.04135 D26 -3.11430 -0.00028 0.00000 0.02647 0.02627 -3.08803 D27 -3.01171 -0.00270 0.00000 0.02574 0.02588 -2.98583 D28 1.14669 -0.00042 0.00000 0.03477 0.03499 1.18168 D29 -0.89444 -0.00058 0.00000 0.02926 0.02943 -0.86501 D30 -2.47558 -0.00205 0.00000 -0.06139 -0.06072 -2.53630 D31 1.24472 -0.00240 0.00000 -0.06216 -0.06181 1.18291 D32 0.00912 0.00044 0.00000 -0.00075 -0.00088 0.00825 D33 -3.13864 0.00057 0.00000 -0.00023 -0.00041 -3.13905 D34 1.57703 0.00230 0.00000 -0.00173 -0.00181 1.57522 D35 -1.92331 0.00012 0.00000 -0.01164 -0.01146 -1.93478 D36 1.21211 0.00025 0.00000 -0.01112 -0.01100 1.20111 D37 2.69812 0.00012 0.00000 0.00185 0.00191 2.70002 D38 -0.44964 0.00025 0.00000 0.00237 0.00237 -0.44727 D39 -2.01716 0.00198 0.00000 0.00087 0.00097 -2.01619 D40 -0.94967 -0.00228 0.00000 0.02076 0.02108 -0.92859 D41 1.14645 0.00080 0.00000 0.03235 0.03278 1.17923 D42 -3.08397 -0.00042 0.00000 0.02937 0.02963 -3.05434 D43 0.98730 -0.00100 0.00000 0.02150 0.02157 1.00886 D44 3.08341 0.00207 0.00000 0.03309 0.03327 3.11668 D45 -1.14701 0.00085 0.00000 0.03011 0.03011 -1.11689 D46 3.10914 -0.00179 0.00000 0.01782 0.01792 3.12706 D47 -1.07793 0.00129 0.00000 0.02941 0.02963 -1.04830 D48 0.97483 0.00007 0.00000 0.02643 0.02647 1.00131 D49 1.67763 -0.00085 0.00000 0.01799 0.01779 1.69541 D50 -2.58047 0.00018 0.00000 0.02105 0.02091 -2.55956 D51 -0.22659 0.00020 0.00000 0.02019 0.01994 -0.20665 D52 -1.15835 0.00091 0.00000 0.00816 0.00825 -1.15009 D53 1.81952 0.00062 0.00000 0.00917 0.00914 1.82867 D54 0.56712 -0.00059 0.00000 0.01046 0.01026 0.57738 D55 -2.73820 -0.00088 0.00000 0.01147 0.01115 -2.72705 D56 -2.95970 0.00036 0.00000 0.00314 0.00326 -2.95644 D57 0.01817 0.00007 0.00000 0.00414 0.00414 0.02232 D58 1.23895 0.00032 0.00000 0.01758 0.01760 1.25654 D59 -2.91906 -0.00080 0.00000 0.00158 0.00174 -2.91731 D60 -0.91064 0.00018 0.00000 0.01791 0.01865 -0.89198 D61 -0.51411 0.00190 0.00000 0.02195 0.02204 -0.49206 D62 1.61108 0.00078 0.00000 0.00595 0.00619 1.61727 D63 -2.66369 0.00176 0.00000 0.02228 0.02310 -2.64059 D64 2.99930 0.00056 0.00000 0.02887 0.02865 3.02795 D65 -1.15870 -0.00057 0.00000 0.01287 0.01280 -1.14590 D66 0.84971 0.00042 0.00000 0.02920 0.02971 0.87942 D67 0.00967 -0.00066 0.00000 -0.02461 -0.02477 -0.01509 D68 2.93190 0.00096 0.00000 0.03423 0.03377 2.96567 D69 -2.96738 -0.00075 0.00000 -0.02748 -0.02751 -2.99488 D70 -0.04515 0.00087 0.00000 0.03135 0.03103 -0.01412 D71 1.12935 0.00013 0.00000 0.00907 0.00910 1.13845 D72 -0.61039 0.00037 0.00000 0.00125 0.00163 -0.60876 D73 2.94692 0.00065 0.00000 0.00528 0.00564 2.95257 D74 -1.79479 -0.00079 0.00000 -0.04654 -0.04688 -1.84166 D75 2.74866 -0.00055 0.00000 -0.05436 -0.05435 2.69431 D76 0.02279 -0.00027 0.00000 -0.05033 -0.05033 -0.02754 D77 -1.74010 -0.00090 0.00000 -0.04839 -0.04826 -1.78836 D78 1.17737 0.00103 0.00000 0.01056 0.01067 1.18805 D79 -1.16010 -0.00053 0.00000 0.02243 0.02286 -1.13724 D80 1.00691 -0.00101 0.00000 0.01694 0.01705 1.02396 D81 3.02267 -0.00090 0.00000 0.02205 0.02218 3.04485 D82 0.61191 0.00141 0.00000 0.03058 0.03096 0.64286 D83 2.77892 0.00093 0.00000 0.02509 0.02514 2.80406 D84 -1.48851 0.00104 0.00000 0.03020 0.03028 -1.45823 D85 -2.92978 0.00075 0.00000 0.02524 0.02565 -2.90413 D86 -0.76277 0.00027 0.00000 0.01976 0.01984 -0.74293 D87 1.25299 0.00038 0.00000 0.02486 0.02497 1.27796 D88 -0.06580 0.00041 0.00000 -0.03052 -0.03054 -0.09634 D89 -2.17165 0.00018 0.00000 -0.02508 -0.02514 -2.19680 D90 2.06842 -0.00022 0.00000 -0.01769 -0.01792 2.05050 D91 -2.23425 0.00024 0.00000 -0.02603 -0.02586 -2.26012 D92 1.94308 0.00001 0.00000 -0.02059 -0.02047 1.92261 D93 -0.10004 -0.00039 0.00000 -0.01320 -0.01324 -0.11328 D94 2.01402 0.00098 0.00000 -0.02616 -0.02605 1.98797 D95 -0.09183 0.00075 0.00000 -0.02072 -0.02065 -0.11248 D96 -2.13495 0.00035 0.00000 -0.01333 -0.01342 -2.14837 D97 0.54710 -0.00123 0.00000 -0.04727 -0.04667 0.50042 D98 -1.64282 0.00146 0.00000 -0.04136 -0.04050 -1.68332 D99 2.56591 0.00126 0.00000 -0.02657 -0.02585 2.54006 D100 0.41059 0.00093 0.00000 0.07055 0.06985 0.48044 Item Value Threshold Converged? Maximum Force 0.020954 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.087558 0.001800 NO RMS Displacement 0.025214 0.001200 NO Predicted change in Energy=-1.868122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.096974 -7.127759 0.481361 2 8 0 -3.169856 -6.865770 -0.313921 3 8 0 0.943829 -6.875088 1.353167 4 6 0 -0.075190 -6.306784 0.996063 5 6 0 -0.525853 -4.886275 0.954980 6 6 0 -1.835642 -4.888200 0.441908 7 6 0 -2.186668 -6.301181 0.139385 8 6 0 -0.656839 -4.409047 3.048955 9 6 0 -1.426837 -5.517459 3.416751 10 6 0 -2.725647 -5.608654 2.920641 11 6 0 -3.188409 -4.583536 2.103142 12 6 0 -2.751847 -3.184285 2.361650 13 6 0 -1.307296 -3.077153 2.822529 14 1 0 0.424030 -4.390863 3.276585 15 1 0 -0.975079 -6.368046 3.950935 16 1 0 -3.305220 -6.533233 3.046067 17 1 0 -4.133843 -4.706162 1.552927 18 1 0 -2.910180 -2.553962 1.449228 19 1 0 -1.273446 -2.502585 3.790710 20 1 0 -0.710938 -2.487372 2.074224 21 1 0 -3.423532 -2.767096 3.163066 22 1 0 0.205503 -4.078817 0.847348 23 1 0 -2.314708 -4.062040 -0.088607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235610 0.000000 3 O 2.233555 4.438657 0.000000 4 C 1.408177 3.406682 1.220201 0.000000 5 C 2.361090 3.538257 2.504775 1.490849 0.000000 6 C 2.358561 2.502437 3.536039 2.327801 1.406696 7 C 1.409827 1.221026 3.406266 2.278656 2.329263 8 C 3.765323 4.864121 3.393994 2.855537 2.151659 9 C 3.364282 4.332894 3.423682 2.882658 2.696383 10 C 3.303081 3.498578 4.186393 3.349076 3.037227 11 C 3.671151 3.324324 4.784252 3.726572 2.915327 12 C 4.671732 4.570201 5.319501 4.333512 3.135369 13 C 4.683238 5.259284 4.653053 3.909550 2.715017 14 H 4.197301 5.650921 3.184510 3.020059 2.556865 15 H 3.553866 4.822216 3.269204 3.089469 3.372417 16 H 3.436208 3.379115 4.586632 3.832348 3.848376 17 H 4.029263 3.013021 5.525115 4.398268 3.661636 18 H 5.014390 4.665599 5.790919 4.725062 3.371792 19 H 5.689918 6.283450 5.475099 4.870093 3.779184 20 H 4.921325 5.560565 4.744495 4.019269 2.653621 21 H 5.623148 5.380791 6.263001 5.332607 4.214630 22 H 3.335633 4.528654 2.936003 2.250499 1.094740 23 H 3.347593 2.939889 4.539825 3.351243 2.228999 6 7 8 9 10 6 C 0.000000 7 C 1.487029 0.000000 8 C 2.901009 3.792908 0.000000 9 C 3.068025 3.454374 1.398839 0.000000 10 C 2.730435 2.916415 2.394888 1.393324 0.000000 11 C 2.163908 2.794662 2.708109 2.387659 1.390439 12 C 2.725466 3.869487 2.522199 2.883156 2.488116 13 C 3.037499 4.285665 1.499435 2.514455 2.903420 14 H 3.659078 4.506338 1.104728 2.171307 3.395611 15 H 3.904328 4.000042 2.180028 1.101334 2.168565 16 H 3.412834 3.123109 3.395011 2.167378 1.098400 17 H 2.559147 2.886811 3.796832 3.385251 2.160590 18 H 2.760071 4.034949 3.328365 3.854059 3.395623 19 H 4.149903 5.347475 2.136586 3.041848 3.537453 20 H 3.113421 4.523995 2.155426 3.390623 3.810233 21 H 3.798049 4.812716 3.219257 3.408173 2.936029 22 H 2.232880 3.341048 2.387417 3.366907 3.902639 23 H 1.092471 2.254358 3.565563 3.897961 3.408293 11 12 13 14 15 11 C 0.000000 12 C 1.488393 0.000000 13 C 2.515013 1.520071 0.000000 14 H 3.803130 3.518398 2.220245 0.000000 15 H 3.390818 3.977319 3.494802 2.514260 0.000000 16 H 2.168887 3.462673 3.998270 4.306994 2.505122 17 H 1.100736 2.209085 3.500704 4.883095 4.300011 18 H 2.150392 1.120219 2.174609 4.222605 4.954836 19 H 3.293223 2.166240 1.126342 2.590626 3.880268 20 H 3.245397 2.175686 1.124031 2.521329 4.318732 21 H 2.116170 1.125822 2.165769 4.177707 4.425212 22 H 3.653820 3.440817 2.682021 2.458927 4.033187 23 H 2.416418 2.639186 3.234129 4.351244 4.840472 16 17 18 19 20 16 H 0.000000 17 H 2.500854 0.000000 18 H 4.305875 2.477917 0.000000 19 H 4.574792 4.247975 2.857285 0.000000 20 H 4.903445 4.112306 2.287295 1.806369 0.000000 21 H 3.769811 2.618600 1.801721 2.255388 2.936322 22 H 4.814946 4.440871 3.520643 3.651736 2.208572 23 H 4.112675 2.533532 2.234686 4.308738 3.119214 21 22 23 21 H 0.000000 22 H 4.500340 0.000000 23 H 3.671477 2.688448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.164303 0.015493 0.199481 2 8 0 -1.926116 2.233923 0.058826 3 8 0 -1.950029 -2.204612 0.081220 4 6 0 -1.471408 -1.129053 -0.239693 5 6 0 -0.282436 -0.703364 -1.032011 6 6 0 -0.268328 0.703234 -1.023264 7 6 0 -1.459073 1.149534 -0.252420 8 6 0 1.336853 -1.369863 0.218315 9 6 0 0.872856 -0.788212 1.402857 10 6 0 0.824755 0.602316 1.476789 11 6 0 1.257940 1.332519 0.375665 12 6 0 2.391941 0.823512 -0.443035 13 6 0 2.397059 -0.688985 -0.594502 14 1 0 1.224366 -2.457279 0.059268 15 1 0 0.413438 -1.402868 2.192837 16 1 0 0.317304 1.097388 2.315765 17 1 0 1.069310 2.415936 0.328257 18 1 0 2.389974 1.309198 -1.452488 19 1 0 3.398428 -1.086531 -0.266075 20 1 0 2.278150 -0.964224 -1.677807 21 1 0 3.342993 1.143358 0.067528 22 1 0 0.107899 -1.345193 -1.828346 23 1 0 0.180763 1.341955 -1.787360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567504 0.8599639 0.6532730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7914071735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001085 0.000582 0.007865 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510726752930E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000834911 0.000094350 0.000618796 2 8 0.000883626 0.000381128 -0.000263638 3 8 0.000743866 -0.000206768 0.000133088 4 6 0.000526789 0.000457148 -0.001163913 5 6 0.004144218 0.000834327 0.002837546 6 6 -0.004029705 0.000375107 0.000606539 7 6 -0.001075080 -0.001253389 0.000074889 8 6 -0.002473990 0.001025122 -0.001032474 9 6 0.004687078 0.004119071 0.000530309 10 6 0.000420041 -0.002435743 0.001649594 11 6 -0.002181400 0.002424633 -0.003909543 12 6 -0.000251380 0.000793218 0.000586729 13 6 0.004143732 -0.005134756 0.001533248 14 1 -0.002025489 0.000192636 -0.000180386 15 1 0.000455344 0.000764686 -0.000455007 16 1 -0.000823761 -0.001531379 0.000022019 17 1 -0.001156319 -0.000075635 -0.000965289 18 1 -0.000292530 0.000846939 -0.000968426 19 1 0.000732818 -0.000929556 -0.000604713 20 1 -0.000162418 -0.000148706 0.001317363 21 1 -0.000610229 0.000454576 0.000052339 22 1 -0.000339116 -0.000710740 0.000076033 23 1 -0.000481182 -0.000336268 -0.000495101 ------------------------------------------------------------------- Cartesian Forces: Max 0.005134756 RMS 0.001688110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004703846 RMS 0.000888385 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 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 --- -0.05310 -0.00214 0.00335 0.00809 0.01731 Eigenvalues --- 0.01866 0.01934 0.02329 0.02706 0.02751 Eigenvalues --- 0.02917 0.03246 0.03315 0.03796 0.03901 Eigenvalues --- 0.04244 0.04978 0.05357 0.05574 0.06225 Eigenvalues --- 0.06330 0.06797 0.07155 0.07463 0.07796 Eigenvalues --- 0.08355 0.08737 0.09174 0.10165 0.10434 Eigenvalues --- 0.11598 0.11943 0.13985 0.14195 0.15458 Eigenvalues --- 0.16217 0.18414 0.18871 0.22164 0.25033 Eigenvalues --- 0.25149 0.27825 0.28972 0.29896 0.30848 Eigenvalues --- 0.31303 0.31371 0.31511 0.31941 0.32653 Eigenvalues --- 0.32726 0.32751 0.33031 0.34050 0.34202 Eigenvalues --- 0.35813 0.41580 0.43271 0.47781 0.52011 Eigenvalues --- 0.61681 0.96469 1.016241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R12 D38 D14 1 0.47999 0.44286 0.18951 0.17861 -0.16828 D55 D54 D30 R6 D61 1 -0.15328 -0.14268 0.13945 -0.13632 0.13073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00390 -0.02091 -0.00180 -0.05310 2 R2 0.00242 -0.01515 0.00023 -0.00214 3 R3 0.00011 -0.01838 0.00026 0.00335 4 R4 0.00036 -0.01993 -0.00115 0.00809 5 R5 0.00532 -0.01821 0.00028 0.01731 6 R6 0.06886 -0.13632 -0.00021 0.01866 7 R7 -0.16229 0.44286 -0.00005 0.01934 8 R8 0.01340 -0.00448 0.00015 0.02329 9 R9 0.01097 -0.02442 -0.00010 0.02706 10 R10 -0.17554 0.47999 0.00019 0.02751 11 R11 0.01218 -0.00990 0.00047 0.02917 12 R12 0.43089 0.18951 0.00019 0.03246 13 R13 0.04530 -0.09940 0.00025 0.03315 14 R14 0.01316 -0.00576 -0.00006 0.03796 15 R15 0.00617 -0.00158 0.00003 0.03901 16 R16 -0.03647 0.05683 0.00022 0.04244 17 R17 -0.00296 0.00110 -0.00027 0.04978 18 R18 0.04671 -0.09229 -0.00026 0.05357 19 R19 -0.00937 0.00095 -0.00040 0.05574 20 R20 0.01978 -0.00623 0.00070 0.06225 21 R21 0.00725 -0.00470 -0.00015 0.06330 22 R22 0.00365 -0.00546 0.00009 0.06797 23 R23 -0.00086 -0.00128 -0.00029 0.07155 24 R24 -0.00273 0.00053 0.00013 0.07463 25 R25 -0.00249 0.00240 0.00076 0.07796 26 R26 -0.01097 -0.00644 -0.00050 0.08355 27 R27 0.26548 0.09074 -0.00007 0.08737 28 A1 0.01232 -0.02211 -0.00033 0.09174 29 A2 0.00007 -0.00228 -0.00020 0.10165 30 A3 0.00362 -0.00610 -0.00070 0.10434 31 A4 -0.00378 0.00793 0.00007 0.11598 32 A5 -0.00862 0.01422 -0.00033 0.11943 33 A6 0.06812 -0.06877 0.00091 0.13985 34 A7 -0.02555 0.04427 -0.00037 0.14195 35 A8 -0.00015 -0.00413 0.00022 0.15458 36 A9 -0.04999 0.01150 0.00108 0.16217 37 A10 0.09086 -0.06001 0.00009 0.18414 38 A11 -0.00975 0.01639 0.00011 0.18871 39 A12 -0.00736 -0.01654 0.00002 0.22164 40 A13 -0.04736 0.01587 0.00121 0.25033 41 A14 0.08629 0.01338 -0.00278 0.25149 42 A15 -0.02759 0.00836 -0.00408 0.27825 43 A16 0.09394 -0.07390 0.00160 0.28972 44 A17 -0.00042 -0.00452 0.00040 0.29896 45 A18 0.00221 -0.00525 0.00127 0.30848 46 A19 0.06879 -0.02955 0.00015 0.31303 47 A20 -0.00177 0.01006 -0.00009 0.31371 48 A21 0.05125 0.07824 0.00154 0.31511 49 A22 -0.10525 -0.00968 0.00121 0.31941 50 A23 0.07002 -0.06272 0.00087 0.32653 51 A24 0.06877 -0.03462 0.00005 0.32726 52 A25 0.01689 -0.06855 -0.00125 0.32751 53 A26 -0.04417 0.02340 -0.00008 0.33031 54 A27 -0.01445 0.02029 0.00279 0.34050 55 A28 -0.00099 0.01954 -0.00457 0.34202 56 A29 -0.01805 0.02916 -0.00229 0.35813 57 A30 -0.00486 0.00846 -0.00029 0.41580 58 A31 0.02596 -0.03863 0.00089 0.43271 59 A32 -0.01285 0.01162 -0.00740 0.47781 60 A33 0.02524 -0.05351 0.00160 0.52011 61 A34 -0.00994 0.03392 0.00191 0.61681 62 A35 0.07719 -0.05383 0.00119 0.96469 63 A36 0.05477 -0.02163 0.00031 1.01624 64 A37 0.02165 -0.05317 0.000001000.00000 65 A38 -0.04388 0.01925 0.000001000.00000 66 A39 -0.01706 0.01483 0.000001000.00000 67 A40 -0.00206 0.01867 0.000001000.00000 68 A41 -0.01754 0.01194 0.000001000.00000 69 A42 -0.00327 0.01980 0.000001000.00000 70 A43 0.01034 -0.01314 0.000001000.00000 71 A44 0.00472 -0.00308 0.000001000.00000 72 A45 0.00371 -0.00668 0.000001000.00000 73 A46 0.00353 -0.01088 0.000001000.00000 74 A47 -0.01193 0.01444 0.000001000.00000 75 A48 0.00321 -0.00765 0.000001000.00000 76 A49 -0.00534 0.00489 0.000001000.00000 77 A50 0.00467 -0.01336 0.000001000.00000 78 A51 0.00775 0.00587 0.000001000.00000 79 A52 0.00246 -0.00578 0.000001000.00000 80 A53 -0.06386 0.06183 0.000001000.00000 81 A54 -0.04121 0.05374 0.000001000.00000 82 A55 -0.04908 0.04071 0.000001000.00000 83 D1 0.00171 -0.05192 0.000001000.00000 84 D2 -0.00647 -0.09060 0.000001000.00000 85 D3 -0.00125 -0.01086 0.000001000.00000 86 D4 0.00208 0.04131 0.000001000.00000 87 D5 0.08973 0.06169 0.000001000.00000 88 D6 0.00807 0.10814 0.000001000.00000 89 D7 0.03306 0.08012 0.000001000.00000 90 D8 0.17532 -0.02107 0.000001000.00000 91 D9 -0.00223 0.05914 0.000001000.00000 92 D10 0.02277 0.03112 0.000001000.00000 93 D11 0.16502 -0.07007 0.000001000.00000 94 D12 -0.00653 -0.07979 0.000001000.00000 95 D13 0.08348 -0.06473 0.000001000.00000 96 D14 0.17896 -0.16828 0.000001000.00000 97 D15 -0.07976 -0.00643 0.000001000.00000 98 D16 0.01025 0.00863 0.000001000.00000 99 D17 0.10574 -0.09492 0.000001000.00000 100 D18 -0.17640 0.07070 0.000001000.00000 101 D19 -0.08639 0.08577 0.000001000.00000 102 D20 0.00909 -0.01779 0.000001000.00000 103 D21 -0.04132 0.02174 0.000001000.00000 104 D22 -0.01984 0.01411 0.000001000.00000 105 D23 -0.03558 0.01225 0.000001000.00000 106 D24 -0.02219 0.00702 0.000001000.00000 107 D25 -0.00071 -0.00061 0.000001000.00000 108 D26 -0.01645 -0.00247 0.000001000.00000 109 D27 -0.04171 -0.00392 0.000001000.00000 110 D28 -0.02023 -0.01156 0.000001000.00000 111 D29 -0.03597 -0.01341 0.000001000.00000 112 D30 -0.05426 0.13945 0.000001000.00000 113 D31 0.13315 -0.01965 0.000001000.00000 114 D32 0.00300 0.02686 0.000001000.00000 115 D33 0.00722 0.09281 0.000001000.00000 116 D34 0.03949 -0.00755 0.000001000.00000 117 D35 -0.01983 0.03506 0.000001000.00000 118 D36 -0.01561 0.10101 0.000001000.00000 119 D37 -0.17884 0.11267 0.000001000.00000 120 D38 -0.17463 0.17861 0.000001000.00000 121 D39 -0.14236 0.07825 0.000001000.00000 122 D40 0.00766 -0.00962 0.000001000.00000 123 D41 -0.01178 -0.00417 0.000001000.00000 124 D42 0.00061 0.00183 0.000001000.00000 125 D43 0.02910 0.00888 0.000001000.00000 126 D44 0.00966 0.01432 0.000001000.00000 127 D45 0.02204 0.02033 0.000001000.00000 128 D46 0.02329 0.00630 0.000001000.00000 129 D47 0.00386 0.01175 0.000001000.00000 130 D48 0.01624 0.01775 0.000001000.00000 131 D49 -0.06122 0.08454 0.000001000.00000 132 D50 -0.05864 0.08069 0.000001000.00000 133 D51 -0.06153 0.08877 0.000001000.00000 134 D52 0.03000 -0.06854 0.000001000.00000 135 D53 0.05363 -0.07914 0.000001000.00000 136 D54 0.14446 -0.14268 0.000001000.00000 137 D55 0.16809 -0.15328 0.000001000.00000 138 D56 -0.02947 0.04592 0.000001000.00000 139 D57 -0.00584 0.03532 0.000001000.00000 140 D58 -0.05418 0.04041 0.000001000.00000 141 D59 -0.05366 0.02744 0.000001000.00000 142 D60 -0.05182 0.01893 0.000001000.00000 143 D61 -0.17001 0.13073 0.000001000.00000 144 D62 -0.16949 0.11776 0.000001000.00000 145 D63 -0.16765 0.10925 0.000001000.00000 146 D64 0.00025 -0.05135 0.000001000.00000 147 D65 0.00077 -0.06432 0.000001000.00000 148 D66 0.00262 -0.07283 0.000001000.00000 149 D67 0.01682 0.03850 0.000001000.00000 150 D68 0.03288 -0.01358 0.000001000.00000 151 D69 -0.00371 0.04451 0.000001000.00000 152 D70 0.01235 -0.00756 0.000001000.00000 153 D71 -0.04290 0.01640 0.000001000.00000 154 D72 -0.14297 0.06949 0.000001000.00000 155 D73 0.02624 -0.07622 0.000001000.00000 156 D74 -0.06240 0.07710 0.000001000.00000 157 D75 -0.16248 0.13019 0.000001000.00000 158 D76 0.00674 -0.01551 0.000001000.00000 159 D77 -0.04717 0.09194 0.000001000.00000 160 D78 -0.03083 0.03609 0.000001000.00000 161 D79 -0.01112 -0.00419 0.000001000.00000 162 D80 -0.02032 0.01575 0.000001000.00000 163 D81 -0.01205 0.00583 0.000001000.00000 164 D82 0.10275 -0.07603 0.000001000.00000 165 D83 0.09355 -0.05609 0.000001000.00000 166 D84 0.10182 -0.06601 0.000001000.00000 167 D85 -0.06375 0.06378 0.000001000.00000 168 D86 -0.07295 0.08372 0.000001000.00000 169 D87 -0.06468 0.07380 0.000001000.00000 170 D88 0.04562 -0.02120 0.000001000.00000 171 D89 0.04603 -0.01154 0.000001000.00000 172 D90 0.03600 -0.00021 0.000001000.00000 173 D91 0.05910 -0.05352 0.000001000.00000 174 D92 0.05952 -0.04386 0.000001000.00000 175 D93 0.04949 -0.03253 0.000001000.00000 176 D94 0.05003 -0.03479 0.000001000.00000 177 D95 0.05045 -0.02513 0.000001000.00000 178 D96 0.04041 -0.01380 0.000001000.00000 179 D97 0.03191 0.04188 0.000001000.00000 180 D98 0.04538 0.01614 0.000001000.00000 181 D99 0.03429 0.03218 0.000001000.00000 182 D100 -0.14347 0.03606 0.000001000.00000 RFO step: Lambda0=6.073834288D-05 Lambda=-2.16792887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.05543967 RMS(Int)= 0.00214269 Iteration 2 RMS(Cart)= 0.00214577 RMS(Int)= 0.00114930 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00114928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66107 0.00079 0.00000 -0.00108 -0.00080 2.66027 R2 2.66419 0.00021 0.00000 -0.00441 -0.00427 2.65992 R3 2.30740 -0.00079 0.00000 -0.00365 -0.00365 2.30375 R4 2.30585 0.00076 0.00000 -0.00136 -0.00136 2.30448 R5 2.81730 -0.00013 0.00000 -0.00189 -0.00186 2.81544 R6 2.65827 0.00381 0.00000 0.00928 0.00878 2.66705 R7 4.06605 -0.00056 0.00000 0.03165 0.02804 4.09409 R8 2.06876 -0.00102 0.00000 -0.00553 -0.00413 2.06463 R9 2.81008 0.00066 0.00000 0.00081 -0.00032 2.80976 R10 4.08919 -0.00159 0.00000 -0.00808 -0.00910 4.08009 R11 2.06447 0.00020 0.00000 0.00156 0.00156 2.06603 R12 5.90182 0.00004 0.00000 0.05736 0.05912 5.96094 R13 2.64342 -0.00420 0.00000 -0.02211 -0.02169 2.62173 R14 2.83352 -0.00470 0.00000 -0.03709 -0.03758 2.79594 R15 2.08763 -0.00202 0.00000 -0.01245 -0.01245 2.07518 R16 2.63300 0.00285 0.00000 0.01136 0.01277 2.64576 R17 2.08122 -0.00062 0.00000 -0.00332 -0.00332 2.07790 R18 2.62755 0.00373 0.00000 0.01611 0.01636 2.64391 R19 2.07568 0.00169 0.00000 0.00783 0.00797 2.08365 R20 2.81266 0.00143 0.00000 0.01314 0.01300 2.82565 R21 2.08009 0.00148 0.00000 0.00784 0.00784 2.08793 R22 2.87252 0.00314 0.00000 0.01290 0.01181 2.88433 R23 2.11691 0.00131 0.00000 0.00818 0.00818 2.12509 R24 2.12750 0.00057 0.00000 0.00546 0.00546 2.13295 R25 2.12848 -0.00097 0.00000 -0.00440 -0.00440 2.12408 R26 2.12411 -0.00095 0.00000 -0.00713 -0.00634 2.11777 R27 4.17360 -0.00054 0.00000 0.22075 0.22220 4.39579 A1 1.88356 0.00097 0.00000 0.00082 0.00047 1.88403 A2 2.02797 0.00027 0.00000 -0.00038 -0.00021 2.02776 A3 1.90296 -0.00019 0.00000 0.00363 0.00325 1.90620 A4 2.35221 -0.00008 0.00000 -0.00341 -0.00327 2.34894 A5 1.86524 -0.00012 0.00000 -0.00430 -0.00425 1.86099 A6 1.77513 0.00062 0.00000 0.06970 0.07131 1.84644 A7 2.09849 -0.00026 0.00000 -0.03301 -0.03281 2.06569 A8 1.87400 -0.00041 0.00000 -0.04507 -0.04663 1.82737 A9 2.19838 0.00027 0.00000 0.03513 0.03576 2.23414 A10 1.54355 0.00004 0.00000 -0.01608 -0.01543 1.52812 A11 1.87057 -0.00049 0.00000 -0.00009 0.00008 1.87064 A12 1.87746 0.00041 0.00000 0.03847 0.03710 1.91457 A13 2.19493 0.00028 0.00000 0.00719 0.00771 2.20264 A14 1.71367 0.00045 0.00000 -0.05287 -0.05267 1.66101 A15 2.11328 0.00012 0.00000 0.00201 0.00150 2.11478 A16 1.56299 -0.00054 0.00000 -0.00768 -0.00769 1.55530 A17 2.02787 0.00001 0.00000 -0.00112 -0.00078 2.02709 A18 1.90212 -0.00016 0.00000 0.00052 0.00068 1.90280 A19 1.57830 -0.00037 0.00000 -0.03949 -0.03817 1.54013 A20 2.35318 0.00015 0.00000 0.00063 0.00012 2.35329 A21 1.59357 0.00035 0.00000 0.01724 0.01848 1.61205 A22 1.53659 0.00018 0.00000 0.01676 0.01428 1.55088 A23 1.68469 -0.00008 0.00000 -0.00920 -0.00948 1.67521 A24 1.64733 0.00072 0.00000 0.02641 0.02563 1.67296 A25 1.71592 -0.00009 0.00000 0.00505 0.00511 1.72103 A26 2.09990 0.00046 0.00000 -0.00031 -0.00050 2.09940 A27 2.09143 -0.00037 0.00000 0.00436 0.00453 2.09597 A28 2.02743 -0.00028 0.00000 -0.01232 -0.01211 2.01532 A29 2.06163 0.00138 0.00000 0.00782 0.00723 2.06885 A30 2.11030 -0.00146 0.00000 -0.00940 -0.00930 2.10100 A31 2.09962 0.00007 0.00000 0.00037 0.00067 2.10029 A32 2.06160 -0.00117 0.00000 -0.00556 -0.00700 2.05460 A33 2.10168 0.00096 0.00000 0.00479 0.00313 2.10481 A34 2.10844 0.00019 0.00000 0.01353 0.01303 2.12148 A35 1.71075 -0.00071 0.00000 -0.00642 -0.00736 1.70339 A36 1.65322 0.00051 0.00000 0.00923 0.00823 1.66146 A37 1.70875 -0.00003 0.00000 -0.01894 -0.01797 1.69078 A38 2.08676 -0.00140 0.00000 -0.02242 -0.02156 2.06520 A39 2.09164 0.00063 0.00000 0.00768 0.00765 2.09929 A40 2.03027 0.00087 0.00000 0.02137 0.02084 2.05111 A41 1.97976 -0.00104 0.00000 -0.01062 -0.01231 1.96744 A42 1.92416 0.00045 0.00000 0.00749 0.00747 1.93163 A43 1.87236 0.00018 0.00000 -0.00014 0.00090 1.87326 A44 1.91943 0.00036 0.00000 0.00363 0.00406 1.92349 A45 1.90184 0.00043 0.00000 0.00027 0.00086 1.90270 A46 1.86186 -0.00034 0.00000 -0.00024 -0.00052 1.86134 A47 1.97733 0.00154 0.00000 0.01095 0.01075 1.98809 A48 1.88628 -0.00099 0.00000 -0.02365 -0.02430 1.86198 A49 1.91394 0.00000 0.00000 0.02465 0.02537 1.93931 A50 1.90195 0.00016 0.00000 0.00231 0.00305 1.90499 A51 1.91700 -0.00076 0.00000 -0.00605 -0.00834 1.90866 A52 1.86361 -0.00002 0.00000 -0.00992 -0.00827 1.85534 A53 1.20488 -0.00016 0.00000 -0.05421 -0.05459 1.15029 A54 1.78430 0.00003 0.00000 -0.02805 -0.03193 1.75236 A55 1.77180 -0.00029 0.00000 -0.07486 -0.07724 1.69456 D1 3.13114 0.00006 0.00000 0.04008 0.03928 -3.11276 D2 -0.02012 0.00028 0.00000 0.02662 0.02702 0.00691 D3 -3.12936 -0.00045 0.00000 -0.02505 -0.02467 3.12915 D4 0.00772 -0.00018 0.00000 -0.02116 -0.02091 -0.01318 D5 -1.52949 -0.00024 0.00000 -0.02529 -0.02283 -1.55232 D6 0.02532 -0.00030 0.00000 -0.02223 -0.02302 0.00230 D7 1.98752 -0.00054 0.00000 -0.04456 -0.04648 1.94104 D8 -2.63618 -0.00019 0.00000 -0.03014 -0.03273 -2.66891 D9 -3.12849 -0.00002 0.00000 -0.03920 -0.03844 3.11626 D10 -1.16630 -0.00026 0.00000 -0.06153 -0.06189 -1.22819 D11 0.49319 0.00009 0.00000 -0.04712 -0.04814 0.44505 D12 -0.01985 0.00018 0.00000 0.00890 0.00981 -0.01004 D13 1.80798 0.00065 0.00000 -0.03504 -0.03479 1.77318 D14 -2.68470 0.00039 0.00000 -0.01061 -0.01046 -2.69516 D15 -1.91326 -0.00029 0.00000 -0.04891 -0.04874 -1.96200 D16 -0.08544 0.00017 0.00000 -0.09286 -0.09334 -0.17877 D17 1.70508 -0.00008 0.00000 -0.06843 -0.06901 1.63607 D18 2.60625 -0.00014 0.00000 -0.00782 -0.00546 2.60079 D19 -1.84911 0.00032 0.00000 -0.05176 -0.05006 -1.89918 D20 -0.05860 0.00007 0.00000 -0.02734 -0.02573 -0.08433 D21 -0.88126 0.00051 0.00000 0.07406 0.07494 -0.80632 D22 -2.99694 -0.00007 0.00000 0.07108 0.07240 -2.92454 D23 1.23956 0.00008 0.00000 0.07749 0.07846 1.31803 D24 1.07433 0.00049 0.00000 0.08290 0.08171 1.15603 D25 -1.04135 -0.00009 0.00000 0.07992 0.07916 -0.96219 D26 -3.08803 0.00007 0.00000 0.08633 0.08523 -3.00280 D27 -2.98583 0.00071 0.00000 0.10519 0.10585 -2.87998 D28 1.18168 0.00013 0.00000 0.10220 0.10331 1.28498 D29 -0.86501 0.00029 0.00000 0.10861 0.10937 -0.75564 D30 -2.53630 0.00042 0.00000 -0.11955 -0.11540 -2.65170 D31 1.18291 0.00071 0.00000 -0.11200 -0.10926 1.07365 D32 0.00825 -0.00002 0.00000 0.00720 0.00644 0.01469 D33 -3.13905 0.00033 0.00000 0.01211 0.01121 -3.12784 D34 1.57522 -0.00034 0.00000 -0.02884 -0.02905 1.54617 D35 -1.93478 -0.00050 0.00000 -0.01391 -0.01349 -1.94827 D36 1.20111 -0.00015 0.00000 -0.00899 -0.00873 1.19238 D37 2.70002 -0.00015 0.00000 0.02736 0.02756 2.72758 D38 -0.44727 0.00020 0.00000 0.03227 0.03232 -0.41495 D39 -2.01619 -0.00048 0.00000 -0.00868 -0.00793 -2.02412 D40 -0.92859 0.00040 0.00000 0.08339 0.08454 -0.84405 D41 1.17923 -0.00106 0.00000 0.06120 0.06283 1.24206 D42 -3.05434 -0.00008 0.00000 0.08177 0.08271 -2.97164 D43 1.00886 0.00015 0.00000 0.07304 0.07267 1.08153 D44 3.11668 -0.00131 0.00000 0.05086 0.05096 -3.11554 D45 -1.11689 -0.00032 0.00000 0.07143 0.07084 -1.04605 D46 3.12706 0.00022 0.00000 0.06967 0.07015 -3.08597 D47 -1.04830 -0.00124 0.00000 0.04749 0.04844 -0.99986 D48 1.00131 -0.00025 0.00000 0.06806 0.06832 1.06963 D49 1.69541 0.00002 0.00000 0.05914 0.05821 1.75362 D50 -2.55956 0.00003 0.00000 0.05720 0.05633 -2.50323 D51 -0.20665 0.00017 0.00000 0.05736 0.05659 -0.15006 D52 -1.15009 -0.00032 0.00000 0.00045 0.00152 -1.14857 D53 1.82867 -0.00036 0.00000 -0.00791 -0.00788 1.82078 D54 0.57738 0.00057 0.00000 0.02586 0.02579 0.60317 D55 -2.72705 0.00052 0.00000 0.01751 0.01639 -2.71066 D56 -2.95644 -0.00007 0.00000 -0.00095 0.00022 -2.95622 D57 0.02232 -0.00012 0.00000 -0.00930 -0.00918 0.01314 D58 1.25654 -0.00025 0.00000 0.04620 0.04654 1.30309 D59 -2.91731 0.00024 0.00000 0.03962 0.04022 -2.87710 D60 -0.89198 -0.00035 0.00000 0.02790 0.03004 -0.86194 D61 -0.49206 -0.00067 0.00000 0.04098 0.04214 -0.44992 D62 1.61727 -0.00019 0.00000 0.03440 0.03581 1.65308 D63 -2.64059 -0.00077 0.00000 0.02268 0.02564 -2.61495 D64 3.02795 -0.00003 0.00000 0.06335 0.06312 3.09107 D65 -1.14590 0.00046 0.00000 0.05677 0.05679 -1.08912 D66 0.87942 -0.00012 0.00000 0.04505 0.04662 0.92604 D67 -0.01509 0.00005 0.00000 -0.04358 -0.04463 -0.05972 D68 2.96567 -0.00010 0.00000 0.04648 0.04438 3.01005 D69 -2.99488 0.00024 0.00000 -0.03433 -0.03427 -3.02915 D70 -0.01412 0.00010 0.00000 0.05574 0.05474 0.04062 D71 1.13845 0.00008 0.00000 0.00598 0.00515 1.14360 D72 -0.60876 0.00025 0.00000 0.00447 0.00499 -0.60377 D73 2.95257 -0.00022 0.00000 -0.01833 -0.01870 2.93387 D74 -1.84166 0.00015 0.00000 -0.08359 -0.08379 -1.92545 D75 2.69431 0.00032 0.00000 -0.08510 -0.08395 2.61036 D76 -0.02754 -0.00015 0.00000 -0.10790 -0.10763 -0.13518 D77 -1.78836 0.00001 0.00000 -0.09006 -0.09019 -1.87855 D78 1.18805 -0.00026 0.00000 0.00064 0.00039 1.18844 D79 -1.13724 0.00031 0.00000 0.06749 0.06873 -1.06852 D80 1.02396 0.00036 0.00000 0.07022 0.07070 1.09466 D81 3.04485 0.00029 0.00000 0.07377 0.07454 3.11939 D82 0.64286 -0.00050 0.00000 0.06091 0.06059 0.70345 D83 2.80406 -0.00045 0.00000 0.06364 0.06256 2.86663 D84 -1.45823 -0.00052 0.00000 0.06720 0.06640 -1.39183 D85 -2.90413 -0.00008 0.00000 0.08019 0.08089 -2.82324 D86 -0.74293 -0.00003 0.00000 0.08292 0.08286 -0.66006 D87 1.27796 -0.00010 0.00000 0.08648 0.08670 1.36466 D88 -0.09634 -0.00005 0.00000 -0.08115 -0.08211 -0.17845 D89 -2.19680 0.00010 0.00000 -0.05990 -0.06037 -2.25717 D90 2.05050 0.00047 0.00000 -0.04586 -0.04749 2.00301 D91 -2.26012 -0.00015 0.00000 -0.08600 -0.08600 -2.34612 D92 1.92261 0.00000 0.00000 -0.06475 -0.06426 1.85835 D93 -0.11328 0.00037 0.00000 -0.05071 -0.05138 -0.16465 D94 1.98797 -0.00019 0.00000 -0.08792 -0.08818 1.89979 D95 -0.11248 -0.00004 0.00000 -0.06667 -0.06645 -0.17893 D96 -2.14837 0.00033 0.00000 -0.05263 -0.05356 -2.20193 D97 0.50042 0.00058 0.00000 -0.07762 -0.07563 0.42479 D98 -1.68332 -0.00084 0.00000 -0.10439 -0.10140 -1.78471 D99 2.54006 -0.00061 0.00000 -0.09826 -0.09600 2.44406 D100 0.48044 -0.00060 0.00000 0.14141 0.13799 0.61842 Item Value Threshold Converged? Maximum Force 0.004704 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.220095 0.001800 NO RMS Displacement 0.056122 0.001200 NO Predicted change in Energy=-8.934834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.158499 -7.136279 0.469139 2 8 0 -3.206181 -6.762680 -0.335259 3 8 0 0.914455 -6.990067 1.284806 4 6 0 -0.089516 -6.371729 0.973628 5 6 0 -0.471338 -4.931630 0.968648 6 6 0 -1.784282 -4.863724 0.455374 7 6 0 -2.202298 -6.253757 0.133146 8 6 0 -0.665119 -4.365792 3.050953 9 6 0 -1.410246 -5.472069 3.432663 10 6 0 -2.698169 -5.625301 2.905413 11 6 0 -3.187228 -4.609623 2.076746 12 6 0 -2.793823 -3.198471 2.376268 13 6 0 -1.331362 -3.069999 2.793838 14 1 0 0.401561 -4.306138 3.305009 15 1 0 -0.942109 -6.288553 4.001230 16 1 0 -3.272181 -6.549280 3.085809 17 1 0 -4.105499 -4.768596 1.483212 18 1 0 -3.006497 -2.531663 1.496071 19 1 0 -1.271115 -2.480989 3.749269 20 1 0 -0.775646 -2.476330 2.022703 21 1 0 -3.450428 -2.838418 3.220790 22 1 0 0.321973 -4.184752 0.888015 23 1 0 -2.237094 -4.005528 -0.048375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.231509 0.000000 3 O 2.232449 4.433503 0.000000 4 C 1.407755 3.402886 1.219480 0.000000 5 C 2.362663 3.540096 2.501507 1.489864 0.000000 6 C 2.357181 2.500586 3.534469 2.326994 1.411341 7 C 1.407570 1.219093 3.403325 2.276879 2.332875 8 C 3.819004 4.865029 3.535696 2.944551 2.166499 9 C 3.408144 4.369016 3.510247 2.932672 2.691652 10 C 3.254085 3.471839 4.188079 3.330768 3.031669 11 C 3.617200 3.233231 4.808064 3.730644 2.950869 12 C 4.670949 4.497334 5.414685 4.398891 3.221672 13 C 4.687083 5.190577 4.763172 3.969479 2.745293 14 H 4.299494 5.683481 3.398199 3.153277 2.571337 15 H 3.638837 4.914871 3.364210 3.146459 3.355506 16 H 3.414554 3.428353 4.578845 3.823897 3.865731 17 H 3.913959 2.844641 5.493108 4.354059 3.674028 18 H 5.066772 4.614667 5.941031 4.850549 3.530587 19 H 5.695934 6.225811 5.584091 4.923232 3.791720 20 H 4.926994 5.462626 4.875937 4.092122 2.689263 21 H 5.594295 5.301413 6.327434 5.369334 4.281198 22 H 3.328479 4.537618 2.894524 2.226998 1.092553 23 H 3.351535 2.936549 4.540606 3.354919 2.238279 6 7 8 9 10 6 C 0.000000 7 C 1.486862 0.000000 8 C 2.870104 3.800122 0.000000 9 C 3.061738 3.482125 1.387359 0.000000 10 C 2.723579 2.885534 2.396005 1.400079 0.000000 11 C 2.159091 2.729624 2.714695 2.395828 1.399096 12 C 2.735339 3.836180 2.519766 2.863478 2.485689 13 C 2.981778 4.239590 1.479550 2.486818 2.900031 14 H 3.634451 4.542468 1.098139 2.158317 3.392373 15 H 3.913118 4.068336 2.162582 1.099576 2.173584 16 H 3.460366 3.154394 3.400824 2.178874 1.102619 17 H 2.540383 2.765964 3.802141 3.399945 2.176505 18 H 2.831142 4.044537 3.356149 3.865797 3.413489 19 H 4.097622 5.308222 2.099371 3.011006 3.554613 20 H 3.028782 4.458107 2.153969 3.371225 3.793586 21 H 3.811225 4.770316 3.181142 3.338166 2.903804 22 H 2.254882 3.350007 2.384414 3.336615 3.907216 23 H 1.093298 2.255813 3.493813 3.866787 3.400164 11 12 13 14 15 11 C 0.000000 12 C 1.495270 0.000000 13 C 2.515731 1.526322 0.000000 14 H 3.805278 3.507130 2.189145 0.000000 15 H 3.400442 3.951956 3.459538 2.494022 0.000000 16 H 2.188080 3.458352 3.994674 4.310001 2.516984 17 H 1.104887 2.232339 3.506965 4.883277 4.319458 18 H 2.165124 1.124548 2.186339 4.246866 4.965052 19 H 3.316610 2.172222 1.124015 2.515229 3.830049 20 H 3.220185 2.172448 1.120675 2.525534 4.298293 21 H 2.124919 1.128710 2.174018 4.122998 4.336379 22 H 3.729355 3.591077 2.758325 2.421349 3.964340 23 H 2.404958 2.615375 3.126298 4.277621 4.825815 16 17 18 19 20 16 H 0.000000 17 H 2.536449 0.000000 18 H 4.328867 2.492356 0.000000 19 H 4.582077 4.289742 2.844471 0.000000 20 H 4.894058 4.078413 2.292836 1.796257 0.000000 21 H 3.717592 2.678411 1.807160 2.270781 2.953130 22 H 4.831069 4.505290 3.765786 3.691546 2.326154 23 H 4.167155 2.533568 2.269267 4.204691 2.960345 21 22 23 21 H 0.000000 22 H 4.635242 0.000000 23 H 3.677195 2.730891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.156049 0.101421 0.225477 2 8 0 -1.804265 2.296865 0.035989 3 8 0 -2.104522 -2.126161 0.087431 4 6 0 -1.546456 -1.086528 -0.220559 5 6 0 -0.334017 -0.746519 -1.016850 6 6 0 -0.240189 0.661654 -1.028287 7 6 0 -1.397093 1.185187 -0.254823 8 6 0 1.354851 -1.400423 0.172205 9 6 0 0.907765 -0.858659 1.368604 10 6 0 0.815544 0.534002 1.479105 11 6 0 1.251488 1.303159 0.394753 12 6 0 2.418007 0.811046 -0.400791 13 6 0 2.383010 -0.698027 -0.626919 14 1 0 1.273797 -2.480751 -0.007322 15 1 0 0.481831 -1.507043 2.147864 16 1 0 0.349954 0.997101 2.364844 17 1 0 1.021740 2.382947 0.349476 18 1 0 2.482643 1.350017 -1.385647 19 1 0 3.375193 -1.137782 -0.334348 20 1 0 2.256553 -0.906915 -1.720668 21 1 0 3.352609 1.075182 0.174306 22 1 0 -0.004617 -1.448970 -1.786090 23 1 0 0.251532 1.269875 -1.792210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614140 0.8545790 0.6492557 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4881875459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.004044 -0.001572 0.014508 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495742106286E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000880848 -0.001265464 0.000154785 2 8 -0.003777602 -0.001481573 -0.002001037 3 8 0.001828127 -0.001199117 0.001009317 4 6 -0.000831790 -0.000145793 0.000659284 5 6 -0.003379774 0.001366524 -0.000259679 6 6 0.002041655 0.000813002 0.000373750 7 6 0.002535020 0.001264076 0.000403453 8 6 0.004915500 -0.002591546 -0.001341356 9 6 -0.006016416 -0.008131059 -0.001010136 10 6 -0.002310243 0.006265854 0.004902817 11 6 0.002756806 -0.001394253 0.002179800 12 6 -0.000109653 -0.002404190 -0.001062302 13 6 -0.006934622 0.007827506 -0.002398325 14 1 0.003744102 -0.000845754 0.000394021 15 1 -0.000049027 -0.001257905 0.000164455 16 1 0.002302799 0.000636297 -0.003638412 17 1 0.001184805 0.001171322 0.002323280 18 1 0.000791136 -0.001779685 0.001522820 19 1 -0.001000202 0.002096194 0.001262644 20 1 0.001801377 -0.000452995 -0.001127111 21 1 0.000781208 -0.000526131 -0.001730347 22 1 -0.001970773 0.002639061 -0.000378825 23 1 0.000816718 -0.000604372 -0.000402897 ------------------------------------------------------------------- Cartesian Forces: Max 0.008131059 RMS 0.002623229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008475094 RMS 0.001360886 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 23 24 29 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 --- -0.05437 0.00143 0.00384 0.00928 0.01140 Eigenvalues --- 0.01867 0.02011 0.02157 0.02485 0.02732 Eigenvalues --- 0.03001 0.03124 0.03230 0.03570 0.03811 Eigenvalues --- 0.04227 0.04718 0.05033 0.05399 0.05872 Eigenvalues --- 0.06389 0.06443 0.07102 0.07216 0.07520 Eigenvalues --- 0.08059 0.08452 0.08695 0.10063 0.10319 Eigenvalues --- 0.10698 0.11770 0.13736 0.14164 0.14989 Eigenvalues --- 0.15922 0.18390 0.18771 0.21461 0.25033 Eigenvalues --- 0.25344 0.27713 0.28924 0.29867 0.30807 Eigenvalues --- 0.31302 0.31374 0.31546 0.31962 0.32527 Eigenvalues --- 0.32670 0.32741 0.33033 0.34066 0.34222 Eigenvalues --- 0.35599 0.41492 0.43265 0.47922 0.52006 Eigenvalues --- 0.61654 0.96471 1.016151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D19 R6 D61 1 0.48037 0.47285 0.15385 -0.13896 0.13493 D18 D55 D14 R12 D72 1 0.13219 -0.13157 -0.12630 0.12620 0.12511 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00451 -0.02153 -0.00053 -0.05437 2 R2 0.00315 -0.01743 -0.00154 0.00143 3 R3 0.00064 -0.01982 -0.00067 0.00384 4 R4 0.00056 -0.02087 0.00059 0.00928 5 R5 0.00565 -0.02059 0.00281 0.01140 6 R6 0.06700 -0.13896 -0.00004 0.01867 7 R7 -0.15479 0.48037 0.00001 0.02011 8 R8 0.01386 -0.00593 0.00253 0.02157 9 R9 0.01057 -0.02269 -0.00039 0.02485 10 R10 -0.16500 0.47285 -0.00062 0.02732 11 R11 0.01168 -0.00898 -0.00059 0.03001 12 R12 0.42495 0.12620 -0.00040 0.03124 13 R13 0.04649 -0.10688 -0.00065 0.03230 14 R14 0.02105 -0.01519 0.00055 0.03570 15 R15 0.00773 -0.00401 0.00049 0.03811 16 R16 -0.03944 0.06393 0.00014 0.04227 17 R17 -0.00243 0.00153 -0.00059 0.04718 18 R18 0.04426 -0.09641 0.00010 0.05033 19 R19 -0.00975 0.00118 0.00009 0.05399 20 R20 0.01558 -0.00529 -0.00054 0.05872 21 R21 0.00601 -0.00345 0.00011 0.06389 22 R22 0.00189 -0.00217 0.00029 0.06443 23 R23 -0.00197 0.00086 -0.00073 0.07102 24 R24 -0.00341 0.00022 0.00059 0.07216 25 R25 -0.00181 0.00233 0.00036 0.07520 26 R26 -0.01206 -0.00803 -0.00109 0.08059 27 R27 0.23578 0.08331 -0.00002 0.08452 28 A1 0.01195 -0.01971 0.00049 0.08695 29 A2 -0.00021 -0.00158 -0.00043 0.10063 30 A3 0.00352 -0.00652 -0.00061 0.10319 31 A4 -0.00347 0.00804 0.00032 0.10698 32 A5 -0.00839 0.01671 0.00052 0.11770 33 A6 0.05890 -0.03656 -0.00038 0.13736 34 A7 -0.02446 0.03173 0.00051 0.14164 35 A8 0.00577 -0.01878 0.00045 0.14989 36 A9 -0.05057 0.03027 -0.00023 0.15922 37 A10 0.09077 -0.09003 -0.00048 0.18390 38 A11 -0.00906 0.01623 0.00045 0.18771 39 A12 -0.01266 0.00539 0.00125 0.21461 40 A13 -0.04924 0.01859 -0.00062 0.25033 41 A14 0.09136 0.01105 0.00406 0.25344 42 A15 -0.02310 0.00598 0.00771 0.27713 43 A16 0.09591 -0.09542 -0.00235 0.28924 44 A17 0.00012 -0.00401 0.00003 0.29867 45 A18 0.00198 -0.00592 -0.00172 0.30807 46 A19 0.07523 0.04316 -0.00064 0.31302 47 A20 -0.00210 0.00995 0.00083 0.31374 48 A21 0.04723 -0.00495 0.00321 0.31546 49 A22 -0.10621 -0.00153 -0.00260 0.31962 50 A23 0.07076 -0.05962 -0.00004 0.32527 51 A24 0.06763 -0.04253 0.00077 0.32670 52 A25 0.01383 -0.05780 -0.00224 0.32741 53 A26 -0.04541 0.01822 -0.00049 0.33033 54 A27 -0.01592 0.02876 -0.00268 0.34066 55 A28 -0.00047 0.01748 0.00657 0.34222 56 A29 -0.01716 0.02932 0.00562 0.35599 57 A30 -0.00408 0.00775 -0.00033 0.41492 58 A31 0.02460 -0.03851 -0.00186 0.43265 59 A32 -0.01307 0.02024 0.00936 0.47922 60 A33 0.02114 -0.05367 -0.00116 0.52006 61 A34 -0.00776 0.03525 0.00065 0.61654 62 A35 0.07950 -0.08744 -0.00125 0.96471 63 A36 0.05418 -0.01626 0.00502 1.01615 64 A37 0.02130 -0.05765 0.000001000.00000 65 A38 -0.04117 0.02485 0.000001000.00000 66 A39 -0.01559 0.01307 0.000001000.00000 67 A40 -0.00358 0.02540 0.000001000.00000 68 A41 -0.01603 0.01397 0.000001000.00000 69 A42 -0.00328 0.01336 0.000001000.00000 70 A43 0.00940 -0.00932 0.000001000.00000 71 A44 0.00372 -0.00769 0.000001000.00000 72 A45 0.00413 -0.00361 0.000001000.00000 73 A46 0.00341 -0.00827 0.000001000.00000 74 A47 -0.01185 0.02066 0.000001000.00000 75 A48 0.00649 -0.02217 0.000001000.00000 76 A49 -0.00802 0.02240 0.000001000.00000 77 A50 0.00331 -0.01143 0.000001000.00000 78 A51 0.00834 -0.00117 0.000001000.00000 79 A52 0.00281 -0.01172 0.000001000.00000 80 A53 -0.05274 0.03704 0.000001000.00000 81 A54 -0.03254 0.03352 0.000001000.00000 82 A55 -0.02893 0.06351 0.000001000.00000 83 D1 -0.00430 -0.10814 0.000001000.00000 84 D2 -0.01052 -0.11029 0.000001000.00000 85 D3 0.00192 0.06016 0.000001000.00000 86 D4 0.00491 0.08942 0.000001000.00000 87 D5 0.09141 0.07586 0.000001000.00000 88 D6 0.01216 0.08944 0.000001000.00000 89 D7 0.04041 0.05963 0.000001000.00000 90 D8 0.17343 -0.05727 0.000001000.00000 91 D9 0.00442 0.08650 0.000001000.00000 92 D10 0.03267 0.05669 0.000001000.00000 93 D11 0.16568 -0.06021 0.000001000.00000 94 D12 -0.00869 -0.03333 0.000001000.00000 95 D13 0.08588 -0.01167 0.000001000.00000 96 D14 0.17815 -0.12630 0.000001000.00000 97 D15 -0.07366 0.00885 0.000001000.00000 98 D16 0.02091 0.03051 0.000001000.00000 99 D17 0.11318 -0.08411 0.000001000.00000 100 D18 -0.17941 0.13219 0.000001000.00000 101 D19 -0.08484 0.15385 0.000001000.00000 102 D20 0.00743 0.03923 0.000001000.00000 103 D21 -0.04768 -0.00618 0.000001000.00000 104 D22 -0.02680 -0.00596 0.000001000.00000 105 D23 -0.04398 -0.00343 0.000001000.00000 106 D24 -0.03104 -0.00999 0.000001000.00000 107 D25 -0.01016 -0.00978 0.000001000.00000 108 D26 -0.02734 -0.00724 0.000001000.00000 109 D27 -0.05559 -0.00847 0.000001000.00000 110 D28 -0.03471 -0.00825 0.000001000.00000 111 D29 -0.05189 -0.00572 0.000001000.00000 112 D30 -0.03927 0.10654 0.000001000.00000 113 D31 0.14579 -0.07173 0.000001000.00000 114 D32 0.00257 -0.03295 0.000001000.00000 115 D33 0.00636 0.00407 0.000001000.00000 116 D34 0.04539 0.01239 0.000001000.00000 117 D35 -0.01581 -0.04650 0.000001000.00000 118 D36 -0.01202 -0.00948 0.000001000.00000 119 D37 -0.18141 0.05814 0.000001000.00000 120 D38 -0.17762 0.09516 0.000001000.00000 121 D39 -0.13860 0.10349 0.000001000.00000 122 D40 -0.00298 -0.02772 0.000001000.00000 123 D41 -0.01976 -0.02133 0.000001000.00000 124 D42 -0.00970 -0.00817 0.000001000.00000 125 D43 0.02221 -0.00427 0.000001000.00000 126 D44 0.00543 0.00213 0.000001000.00000 127 D45 0.01549 0.01528 0.000001000.00000 128 D46 0.01160 -0.00705 0.000001000.00000 129 D47 -0.00518 -0.00066 0.000001000.00000 130 D48 0.00488 0.01250 0.000001000.00000 131 D49 -0.06755 0.08000 0.000001000.00000 132 D50 -0.06576 0.07739 0.000001000.00000 133 D51 -0.07133 0.08723 0.000001000.00000 134 D52 0.02744 -0.03561 0.000001000.00000 135 D53 0.05190 -0.04884 0.000001000.00000 136 D54 0.14076 -0.11834 0.000001000.00000 137 D55 0.16523 -0.13157 0.000001000.00000 138 D56 -0.02894 0.06264 0.000001000.00000 139 D57 -0.00448 0.04941 0.000001000.00000 140 D58 -0.06006 0.04254 0.000001000.00000 141 D59 -0.05865 0.02549 0.000001000.00000 142 D60 -0.05574 0.01046 0.000001000.00000 143 D61 -0.17519 0.13493 0.000001000.00000 144 D62 -0.17378 0.11788 0.000001000.00000 145 D63 -0.17087 0.10285 0.000001000.00000 146 D64 -0.01004 -0.04066 0.000001000.00000 147 D65 -0.00863 -0.05771 0.000001000.00000 148 D66 -0.00573 -0.07274 0.000001000.00000 149 D67 0.02358 -0.01776 0.000001000.00000 150 D68 0.02793 0.01209 0.000001000.00000 151 D69 0.00205 -0.00924 0.000001000.00000 152 D70 0.00640 0.02061 0.000001000.00000 153 D71 -0.04358 0.06205 0.000001000.00000 154 D72 -0.14228 0.12511 0.000001000.00000 155 D73 0.02749 -0.05788 0.000001000.00000 156 D74 -0.04924 0.03577 0.000001000.00000 157 D75 -0.14794 0.09883 0.000001000.00000 158 D76 0.02184 -0.08416 0.000001000.00000 159 D77 -0.03630 0.05782 0.000001000.00000 160 D78 -0.03193 0.08802 0.000001000.00000 161 D79 -0.02017 0.00161 0.000001000.00000 162 D80 -0.02959 0.01197 0.000001000.00000 163 D81 -0.02189 0.00386 0.000001000.00000 164 D82 0.09404 -0.10350 0.000001000.00000 165 D83 0.08462 -0.09315 0.000001000.00000 166 D84 0.09232 -0.10125 0.000001000.00000 167 D85 -0.07347 0.07161 0.000001000.00000 168 D86 -0.08289 0.08196 0.000001000.00000 169 D87 -0.07518 0.07386 0.000001000.00000 170 D88 0.05762 -0.02484 0.000001000.00000 171 D89 0.05470 -0.00200 0.000001000.00000 172 D90 0.04485 0.01907 0.000001000.00000 173 D91 0.07078 -0.04668 0.000001000.00000 174 D92 0.06786 -0.02384 0.000001000.00000 175 D93 0.05801 -0.00276 0.000001000.00000 176 D94 0.06212 -0.03018 0.000001000.00000 177 D95 0.05920 -0.00734 0.000001000.00000 178 D96 0.04934 0.01374 0.000001000.00000 179 D97 0.04122 0.04160 0.000001000.00000 180 D98 0.05616 -0.00048 0.000001000.00000 181 D99 0.04643 0.02005 0.000001000.00000 182 D100 -0.15872 0.06962 0.000001000.00000 RFO step: Lambda0=5.111674138D-06 Lambda=-2.49916425D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03993392 RMS(Int)= 0.00123342 Iteration 2 RMS(Cart)= 0.00126943 RMS(Int)= 0.00056393 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00056393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00055 0.00000 0.00126 0.00142 2.66169 R2 2.65992 0.00145 0.00000 0.00336 0.00343 2.66336 R3 2.30375 0.00450 0.00000 0.00276 0.00276 2.30651 R4 2.30448 0.00237 0.00000 0.00167 0.00167 2.30615 R5 2.81544 0.00195 0.00000 0.00183 0.00186 2.81730 R6 2.66705 -0.00281 0.00000 -0.00536 -0.00563 2.66141 R7 4.09409 -0.00159 0.00000 -0.01181 -0.01362 4.08047 R8 2.06463 0.00082 0.00000 0.00164 0.00229 2.06692 R9 2.80976 0.00082 0.00000 0.00131 0.00069 2.81045 R10 4.08009 0.00177 0.00000 0.02422 0.02384 4.10393 R11 2.06603 -0.00063 0.00000 -0.00173 -0.00173 2.06431 R12 5.96094 -0.00055 0.00000 -0.04827 -0.04753 5.91342 R13 2.62173 0.00690 0.00000 0.01039 0.01051 2.63224 R14 2.79594 0.00848 0.00000 0.02167 0.02142 2.81737 R15 2.07518 0.00368 0.00000 0.00784 0.00784 2.08302 R16 2.64576 -0.00320 0.00000 -0.00506 -0.00435 2.64142 R17 2.07790 0.00100 0.00000 0.00212 0.00212 2.08002 R18 2.64391 -0.00296 0.00000 -0.01102 -0.01076 2.63315 R19 2.08365 -0.00175 0.00000 -0.00390 -0.00370 2.07995 R20 2.82565 -0.00333 0.00000 -0.00930 -0.00941 2.81625 R21 2.08793 -0.00240 0.00000 -0.00506 -0.00506 2.08287 R22 2.88433 -0.00310 0.00000 -0.00599 -0.00656 2.87777 R23 2.12509 -0.00240 0.00000 -0.00528 -0.00528 2.11981 R24 2.13295 -0.00192 0.00000 -0.00401 -0.00401 2.12894 R25 2.12408 0.00212 0.00000 0.00270 0.00270 2.12678 R26 2.11777 0.00105 0.00000 0.00333 0.00371 2.12147 R27 4.39579 -0.00049 0.00000 -0.15827 -0.15748 4.23831 A1 1.88403 -0.00079 0.00000 0.00020 0.00003 1.88406 A2 2.02776 0.00009 0.00000 0.00079 0.00084 2.02860 A3 1.90620 -0.00009 0.00000 -0.00264 -0.00280 1.90340 A4 2.34894 -0.00001 0.00000 0.00213 0.00218 2.35112 A5 1.86099 0.00030 0.00000 0.00340 0.00341 1.86440 A6 1.84644 -0.00141 0.00000 -0.05380 -0.05298 1.79345 A7 2.06569 0.00064 0.00000 0.02276 0.02279 2.08848 A8 1.82737 0.00114 0.00000 0.03292 0.03213 1.85951 A9 2.23414 -0.00088 0.00000 -0.02390 -0.02351 2.21062 A10 1.52812 -0.00003 0.00000 0.00990 0.01024 1.53836 A11 1.87064 0.00059 0.00000 -0.00032 -0.00024 1.87041 A12 1.91457 -0.00089 0.00000 -0.02425 -0.02504 1.88953 A13 2.20264 -0.00032 0.00000 -0.00326 -0.00304 2.19960 A14 1.66101 0.00014 0.00000 0.04004 0.04016 1.70116 A15 2.11478 -0.00036 0.00000 -0.00269 -0.00291 2.11187 A16 1.55530 0.00081 0.00000 0.00090 0.00105 1.55635 A17 2.02709 0.00054 0.00000 0.00129 0.00143 2.02853 A18 1.90280 -0.00001 0.00000 -0.00068 -0.00055 1.90225 A19 1.54013 0.00006 0.00000 0.01758 0.01829 1.55842 A20 2.35329 -0.00053 0.00000 -0.00061 -0.00088 2.35241 A21 1.61205 0.00020 0.00000 -0.00318 -0.00256 1.60949 A22 1.55088 -0.00062 0.00000 -0.00884 -0.01014 1.54073 A23 1.67521 0.00031 0.00000 0.00459 0.00441 1.67961 A24 1.67296 -0.00115 0.00000 -0.01714 -0.01747 1.65549 A25 1.72103 -0.00007 0.00000 -0.00829 -0.00826 1.71277 A26 2.09940 -0.00076 0.00000 0.00209 0.00195 2.10135 A27 2.09597 0.00039 0.00000 -0.00237 -0.00230 2.09367 A28 2.01532 0.00071 0.00000 0.00847 0.00851 2.02383 A29 2.06885 -0.00246 0.00000 -0.00377 -0.00394 2.06491 A30 2.10100 0.00187 0.00000 0.00431 0.00431 2.10532 A31 2.10029 0.00062 0.00000 -0.00031 -0.00023 2.10006 A32 2.05460 0.00221 0.00000 0.00634 0.00541 2.06001 A33 2.10481 -0.00154 0.00000 -0.00333 -0.00476 2.10005 A34 2.12148 -0.00076 0.00000 -0.00784 -0.00807 2.11340 A35 1.70339 0.00065 0.00000 0.00113 0.00065 1.70404 A36 1.66146 -0.00048 0.00000 -0.00383 -0.00433 1.65713 A37 1.69078 0.00023 0.00000 0.00674 0.00727 1.69806 A38 2.06520 0.00175 0.00000 0.01259 0.01301 2.07820 A39 2.09929 -0.00062 0.00000 -0.00258 -0.00254 2.09675 A40 2.05111 -0.00130 0.00000 -0.01165 -0.01193 2.03918 A41 1.96744 0.00176 0.00000 0.00931 0.00857 1.97601 A42 1.93163 -0.00073 0.00000 -0.00344 -0.00340 1.92823 A43 1.87326 -0.00058 0.00000 -0.00293 -0.00252 1.87074 A44 1.92349 -0.00058 0.00000 -0.00220 -0.00211 1.92138 A45 1.90270 -0.00027 0.00000 -0.00002 0.00034 1.90304 A46 1.86134 0.00033 0.00000 -0.00125 -0.00138 1.85996 A47 1.98809 -0.00209 0.00000 -0.00481 -0.00488 1.98321 A48 1.86198 0.00175 0.00000 0.01688 0.01656 1.87854 A49 1.93931 -0.00043 0.00000 -0.01751 -0.01708 1.92224 A50 1.90499 -0.00007 0.00000 -0.00061 -0.00029 1.90471 A51 1.90866 0.00123 0.00000 0.00579 0.00466 1.91331 A52 1.85534 -0.00029 0.00000 0.00111 0.00189 1.85723 A53 1.15029 0.00122 0.00000 0.04677 0.04674 1.19703 A54 1.75236 -0.00011 0.00000 0.02716 0.02551 1.77787 A55 1.69456 0.00084 0.00000 0.05417 0.05303 1.74759 D1 -3.11276 0.00024 0.00000 -0.02176 -0.02218 -3.13494 D2 0.00691 -0.00003 0.00000 -0.01099 -0.01081 -0.00390 D3 3.12915 0.00015 0.00000 0.00166 0.00186 3.13101 D4 -0.01318 -0.00024 0.00000 0.00347 0.00359 -0.00960 D5 -1.55232 0.00039 0.00000 0.00672 0.00799 -1.54434 D6 0.00230 0.00031 0.00000 0.01456 0.01419 0.01649 D7 1.94104 0.00111 0.00000 0.02991 0.02894 1.96998 D8 -2.66891 0.00049 0.00000 0.01863 0.01729 -2.65161 D9 3.11626 -0.00004 0.00000 0.02808 0.02849 -3.13843 D10 -1.22819 0.00077 0.00000 0.04343 0.04325 -1.18494 D11 0.44505 0.00015 0.00000 0.03216 0.03160 0.47665 D12 -0.01004 -0.00045 0.00000 -0.01198 -0.01156 -0.02160 D13 1.77318 -0.00038 0.00000 0.02370 0.02374 1.79693 D14 -2.69516 -0.00020 0.00000 0.00267 0.00273 -2.69243 D15 -1.96200 0.00052 0.00000 0.03278 0.03282 -1.92918 D16 -0.17877 0.00059 0.00000 0.06845 0.06812 -0.11065 D17 1.63607 0.00077 0.00000 0.04743 0.04711 1.68318 D18 2.60079 -0.00005 0.00000 0.00149 0.00257 2.60336 D19 -1.89918 0.00002 0.00000 0.03716 0.03788 -1.86130 D20 -0.08433 0.00020 0.00000 0.01614 0.01686 -0.06747 D21 -0.80632 -0.00103 0.00000 -0.05203 -0.05156 -0.85789 D22 -2.92454 -0.00011 0.00000 -0.05183 -0.05114 -2.97568 D23 1.31803 -0.00057 0.00000 -0.05516 -0.05467 1.26335 D24 1.15603 -0.00079 0.00000 -0.05616 -0.05680 1.09923 D25 -0.96219 0.00013 0.00000 -0.05596 -0.05638 -1.01857 D26 -3.00280 -0.00033 0.00000 -0.05929 -0.05991 -3.06271 D27 -2.87998 -0.00155 0.00000 -0.07303 -0.07266 -2.95264 D28 1.28498 -0.00062 0.00000 -0.07283 -0.07224 1.21275 D29 -0.75564 -0.00108 0.00000 -0.07616 -0.07577 -0.83140 D30 -2.65170 -0.00030 0.00000 0.08121 0.08298 -2.56872 D31 1.07365 -0.00058 0.00000 0.07349 0.07456 1.14820 D32 0.01469 0.00045 0.00000 0.00571 0.00536 0.02005 D33 -3.12784 -0.00004 0.00000 0.00800 0.00754 -3.12030 D34 1.54617 0.00030 0.00000 0.02128 0.02123 1.56740 D35 -1.94827 0.00121 0.00000 0.01685 0.01713 -1.93113 D36 1.19238 0.00072 0.00000 0.01914 0.01931 1.21170 D37 2.72758 0.00021 0.00000 -0.00827 -0.00816 2.71943 D38 -0.41495 -0.00028 0.00000 -0.00599 -0.00598 -0.42093 D39 -2.02412 0.00006 0.00000 0.00730 0.00771 -2.01641 D40 -0.84405 -0.00084 0.00000 -0.06204 -0.06143 -0.90548 D41 1.24206 0.00098 0.00000 -0.04972 -0.04887 1.19319 D42 -2.97164 -0.00040 0.00000 -0.06119 -0.06066 -3.03229 D43 1.08153 -0.00034 0.00000 -0.05131 -0.05146 1.03008 D44 -3.11554 0.00147 0.00000 -0.03899 -0.03890 3.12874 D45 -1.04605 0.00010 0.00000 -0.05047 -0.05069 -1.09674 D46 -3.08597 -0.00062 0.00000 -0.05246 -0.05227 -3.13824 D47 -0.99986 0.00119 0.00000 -0.04014 -0.03971 -1.03957 D48 1.06963 -0.00018 0.00000 -0.05161 -0.05150 1.01813 D49 1.75362 -0.00067 0.00000 -0.03502 -0.03562 1.71800 D50 -2.50323 -0.00013 0.00000 -0.03314 -0.03355 -2.53679 D51 -0.15006 -0.00068 0.00000 -0.03413 -0.03477 -0.18483 D52 -1.14857 -0.00014 0.00000 -0.00937 -0.00883 -1.15741 D53 1.82078 0.00004 0.00000 -0.00797 -0.00794 1.81285 D54 0.60317 -0.00146 0.00000 -0.02630 -0.02630 0.57687 D55 -2.71066 -0.00128 0.00000 -0.02489 -0.02540 -2.73606 D56 -2.95622 -0.00034 0.00000 -0.00184 -0.00124 -2.95747 D57 0.01314 -0.00016 0.00000 -0.00043 -0.00035 0.01279 D58 1.30309 -0.00009 0.00000 -0.02771 -0.02758 1.27550 D59 -2.87710 -0.00023 0.00000 -0.01974 -0.01945 -2.89655 D60 -0.86194 0.00020 0.00000 -0.01782 -0.01677 -0.87871 D61 -0.44992 0.00041 0.00000 -0.02305 -0.02247 -0.47239 D62 1.65308 0.00027 0.00000 -0.01508 -0.01434 1.63875 D63 -2.61495 0.00070 0.00000 -0.01316 -0.01165 -2.62660 D64 3.09107 -0.00060 0.00000 -0.04402 -0.04416 3.04691 D65 -1.08912 -0.00075 0.00000 -0.03605 -0.03603 -1.12514 D66 0.92604 -0.00032 0.00000 -0.03414 -0.03334 0.89270 D67 -0.05972 0.00073 0.00000 0.03704 0.03656 -0.02316 D68 3.01005 -0.00069 0.00000 -0.03850 -0.03942 2.97063 D69 -3.02915 0.00043 0.00000 0.03517 0.03520 -2.99396 D70 0.04062 -0.00099 0.00000 -0.04037 -0.04078 -0.00016 D71 1.14360 -0.00060 0.00000 -0.00583 -0.00632 1.13728 D72 -0.60377 -0.00082 0.00000 -0.00495 -0.00469 -0.60847 D73 2.93387 -0.00008 0.00000 0.00220 0.00204 2.93591 D74 -1.92545 0.00086 0.00000 0.07027 0.07011 -1.85534 D75 2.61036 0.00065 0.00000 0.07115 0.07174 2.68211 D76 -0.13518 0.00138 0.00000 0.07830 0.07848 -0.05670 D77 -1.87855 0.00127 0.00000 0.07698 0.07655 -1.80200 D78 1.18844 -0.00008 0.00000 -0.00089 -0.00122 1.18722 D79 -1.06852 -0.00040 0.00000 -0.04337 -0.04264 -1.11116 D80 1.09466 -0.00041 0.00000 -0.04201 -0.04169 1.05297 D81 3.11939 -0.00074 0.00000 -0.04701 -0.04656 3.07282 D82 0.70345 0.00044 0.00000 -0.04169 -0.04175 0.66170 D83 2.86663 0.00042 0.00000 -0.04033 -0.04080 2.82582 D84 -1.39183 0.00010 0.00000 -0.04533 -0.04567 -1.43751 D85 -2.82324 -0.00015 0.00000 -0.04678 -0.04637 -2.86961 D86 -0.66006 -0.00016 0.00000 -0.04542 -0.04542 -0.70548 D87 1.36466 -0.00049 0.00000 -0.05041 -0.05029 1.31437 D88 -0.17845 0.00062 0.00000 0.05374 0.05335 -0.12511 D89 -2.25717 -0.00021 0.00000 0.03585 0.03567 -2.22150 D90 2.00301 -0.00051 0.00000 0.03164 0.03096 2.03397 D91 -2.34612 0.00073 0.00000 0.05311 0.05315 -2.29297 D92 1.85835 -0.00010 0.00000 0.03521 0.03547 1.89382 D93 -0.16465 -0.00041 0.00000 0.03100 0.03076 -0.13390 D94 1.89979 0.00082 0.00000 0.05590 0.05582 1.95561 D95 -0.17893 -0.00001 0.00000 0.03800 0.03814 -0.14079 D96 -2.20193 -0.00031 0.00000 0.03379 0.03343 -2.16851 D97 0.42479 -0.00058 0.00000 0.04778 0.04871 0.47350 D98 -1.78471 0.00152 0.00000 0.06238 0.06379 -1.72093 D99 2.44406 0.00112 0.00000 0.05951 0.06066 2.50472 D100 0.61842 0.00003 0.00000 -0.08921 -0.09066 0.52776 Item Value Threshold Converged? Maximum Force 0.008475 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.150717 0.001800 NO RMS Displacement 0.039812 0.001200 NO Predicted change in Energy=-1.527157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.116731 -7.134355 0.488200 2 8 0 -3.173898 -6.837937 -0.334421 3 8 0 0.936186 -6.910311 1.341396 4 6 0 -0.078481 -6.328050 0.993971 5 6 0 -0.508414 -4.901013 0.957139 6 6 0 -1.819833 -4.883551 0.443961 7 6 0 -2.189345 -6.290778 0.135708 8 6 0 -0.660687 -4.394717 3.050707 9 6 0 -1.420969 -5.502139 3.419244 10 6 0 -2.721372 -5.609931 2.918131 11 6 0 -3.194339 -4.586793 2.098949 12 6 0 -2.767121 -3.185218 2.371062 13 6 0 -1.314310 -3.075769 2.814277 14 1 0 0.416500 -4.364687 3.282661 15 1 0 -0.959164 -6.346934 3.952715 16 1 0 -3.293531 -6.540467 3.053002 17 1 0 -4.128982 -4.720570 1.530260 18 1 0 -2.945247 -2.538991 1.471622 19 1 0 -1.264981 -2.493550 3.776158 20 1 0 -0.732322 -2.486339 2.056534 21 1 0 -3.431818 -2.787492 3.189105 22 1 0 0.242397 -4.111911 0.857501 23 1 0 -2.294181 -4.049864 -0.078785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235286 0.000000 3 O 2.234414 4.439188 0.000000 4 C 1.408508 3.406789 1.220361 0.000000 5 C 2.361730 3.539012 2.504356 1.490849 0.000000 6 C 2.358480 2.501798 3.536776 2.328388 1.408360 7 C 1.409387 1.220552 3.406824 2.278980 2.330606 8 C 3.778893 4.872848 3.435107 2.882169 2.159294 9 C 3.368636 4.352829 3.443338 2.892464 2.693709 10 C 3.286837 3.505977 4.189846 3.347081 3.040598 11 C 3.660743 3.315020 4.799360 3.736512 2.935415 12 C 4.675964 4.563712 5.352664 4.359192 3.169368 13 C 4.682071 5.246549 4.683783 3.926591 2.725793 14 H 4.222662 5.664910 3.243268 3.055798 2.559525 15 H 3.556363 4.850327 3.275474 3.087089 3.356686 16 H 3.416045 3.402563 4.577869 3.823777 3.851925 17 H 3.998237 2.978668 5.521463 4.390689 3.670087 18 H 5.042614 4.668513 5.847300 4.775297 3.432492 19 H 5.689439 6.278099 5.502816 4.883823 3.783536 20 H 4.920517 5.533024 4.781931 4.039218 2.662603 21 H 5.616914 5.374743 6.284196 5.347805 4.242044 22 H 3.334484 4.530228 2.923447 2.243403 1.093767 23 H 3.349917 2.934723 4.542504 3.354141 2.233060 6 7 8 9 10 6 C 0.000000 7 C 1.487228 0.000000 8 C 2.894426 3.798560 0.000000 9 C 3.064971 3.463230 1.392922 0.000000 10 C 2.731651 2.913500 2.395985 1.397777 0.000000 11 C 2.171708 2.787094 2.713324 2.392881 1.393402 12 C 2.737775 3.869772 2.522274 2.877314 2.486084 13 C 3.023579 4.275126 1.490887 2.502924 2.900446 14 H 3.650839 4.517031 1.102287 2.165350 3.395549 15 H 3.897896 4.010741 2.171143 1.100698 2.172307 16 H 3.424069 3.129245 3.396486 2.172268 1.100660 17 H 2.557103 2.858762 3.800922 3.392999 2.167605 18 H 2.796356 4.053636 3.340126 3.859650 3.401938 19 H 4.138056 5.340998 2.122707 3.033698 3.545295 20 H 3.087021 4.504025 2.153001 3.380275 3.802038 21 H 3.811532 4.810403 3.206476 3.386116 2.923068 22 H 2.240365 3.343922 2.388658 3.355897 3.908220 23 H 1.092384 2.253596 3.546963 3.886876 3.405555 11 12 13 14 15 11 C 0.000000 12 C 1.490293 0.000000 13 C 2.515829 1.522852 0.000000 14 H 3.806398 3.515338 2.208256 0.000000 15 H 3.395667 3.970742 3.481766 2.504142 0.000000 16 H 2.176442 3.464080 3.997304 4.307098 2.509225 17 H 1.102207 2.217864 3.503776 4.884564 4.308259 18 H 2.156172 1.121753 2.179635 4.232537 4.959918 19 H 3.304106 2.170051 1.125445 2.563605 3.869531 20 H 3.236546 2.174342 1.122636 2.520193 4.307105 21 H 2.117149 1.126588 2.169663 4.160030 4.400767 22 H 3.684814 3.493827 2.706640 2.444506 4.002427 23 H 2.416837 2.640651 3.206060 4.329691 4.828229 16 17 18 19 20 16 H 0.000000 17 H 2.515700 0.000000 18 H 4.316697 2.482731 0.000000 19 H 4.584267 4.266870 2.852410 0.000000 20 H 4.897825 4.099518 2.289526 1.800245 0.000000 21 H 3.757987 2.640946 1.802290 2.264115 2.942904 22 H 4.818806 4.464529 3.607256 3.661944 2.242820 23 H 4.124305 2.530883 2.260617 4.282750 3.073044 21 22 23 21 H 0.000000 22 H 4.548661 0.000000 23 H 3.683328 2.704572 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.159085 0.038972 0.216297 2 8 0 -1.901628 2.252826 0.045811 3 8 0 -1.993189 -2.185264 0.082650 4 6 0 -1.493425 -1.117843 -0.233784 5 6 0 -0.300150 -0.713741 -1.030921 6 6 0 -0.262837 0.694105 -1.023650 7 6 0 -1.444928 1.160556 -0.251038 8 6 0 1.343779 -1.378683 0.201110 9 6 0 0.882573 -0.812449 1.387238 10 6 0 0.826809 0.581216 1.478718 11 6 0 1.263327 1.327156 0.385743 12 6 0 2.405957 0.821305 -0.426345 13 6 0 2.392146 -0.690907 -0.605511 14 1 0 1.237787 -2.462580 0.030907 15 1 0 0.421882 -1.439371 2.165870 16 1 0 0.321661 1.062474 2.329992 17 1 0 1.058656 2.409094 0.336956 18 1 0 2.430778 1.327614 -1.427027 19 1 0 3.390010 -1.108307 -0.294593 20 1 0 2.268812 -0.940630 -1.693049 21 1 0 3.351877 1.119391 0.108053 22 1 0 0.071726 -1.372798 -1.820655 23 1 0 0.198505 1.328551 -1.783878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571825 0.8569719 0.6507950 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5311539289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.002220 0.000941 -0.010509 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511008154796E-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 8 0.000045300 -0.000053050 0.000152634 2 8 -0.000169259 -0.000180162 -0.000356166 3 8 0.000191961 -0.000078963 -0.000018735 4 6 -0.000051418 -0.000069101 -0.000060149 5 6 -0.000116301 0.000238800 -0.000370107 6 6 0.000663487 0.000078843 -0.000012857 7 6 -0.000043717 -0.000252544 0.000616215 8 6 0.000231985 -0.000282634 -0.000011131 9 6 -0.000017521 -0.000078079 -0.000233304 10 6 -0.000184359 0.000583244 0.000699930 11 6 -0.000158312 -0.000317181 0.000203112 12 6 0.000102544 -0.000357917 -0.000089440 13 6 -0.000158352 0.000381304 -0.000170175 14 1 0.000104841 -0.000155410 0.000096892 15 1 -0.000040268 -0.000025678 -0.000020869 16 1 0.000333315 -0.000044242 -0.000937731 17 1 -0.000159469 0.000345255 0.000408774 18 1 0.000221941 -0.000210873 -0.000159251 19 1 -0.000179006 0.000023445 0.000235494 20 1 0.000609404 -0.000131193 0.000146954 21 1 -0.000090133 0.000213637 -0.000280087 22 1 -0.000941732 0.000490319 0.000250564 23 1 -0.000194931 -0.000117821 -0.000090569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941732 RMS 0.000301995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381603 RMS 0.000122335 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 36 37 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 --- -0.05442 0.00136 0.00380 0.00936 0.01183 Eigenvalues --- 0.01862 0.01982 0.02133 0.02488 0.02746 Eigenvalues --- 0.03016 0.03160 0.03248 0.03563 0.03810 Eigenvalues --- 0.04167 0.04706 0.05020 0.05379 0.05813 Eigenvalues --- 0.06329 0.06465 0.07077 0.07200 0.07498 Eigenvalues --- 0.07993 0.08404 0.08756 0.10125 0.10340 Eigenvalues --- 0.10769 0.11846 0.13828 0.14178 0.15048 Eigenvalues --- 0.15930 0.18395 0.18749 0.21462 0.25037 Eigenvalues --- 0.25275 0.27802 0.28986 0.29837 0.30860 Eigenvalues --- 0.31300 0.31372 0.31555 0.31953 0.32621 Eigenvalues --- 0.32680 0.32747 0.33032 0.34080 0.34361 Eigenvalues --- 0.35722 0.41543 0.43295 0.48234 0.51994 Eigenvalues --- 0.61668 0.96476 1.016251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D19 R6 D61 1 0.48063 0.47533 0.14935 -0.14042 0.13574 D55 D18 D72 D14 R12 1 -0.13210 0.12913 0.12685 -0.12643 0.12492 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00393 -0.02135 0.00018 -0.05442 2 R2 0.00274 -0.01740 -0.00095 0.00136 3 R3 0.00026 -0.01947 -0.00030 0.00380 4 R4 0.00033 -0.02072 0.00010 0.00936 5 R5 0.00509 -0.01981 0.00046 0.01183 6 R6 0.06789 -0.14042 -0.00009 0.01862 7 R7 -0.15658 0.48063 -0.00029 0.01982 8 R8 0.01362 -0.00539 0.00038 0.02133 9 R9 0.01089 -0.02274 0.00004 0.02488 10 R10 -0.17082 0.47533 -0.00017 0.02746 11 R11 0.01196 -0.00900 -0.00010 0.03016 12 R12 0.43205 0.12492 0.00002 0.03160 13 R13 0.04602 -0.10769 -0.00002 0.03248 14 R14 0.01607 -0.01346 -0.00008 0.03563 15 R15 0.00670 -0.00367 0.00008 0.03810 16 R16 -0.03794 0.06437 0.00020 0.04167 17 R17 -0.00273 0.00149 0.00010 0.04706 18 R18 0.04493 -0.09651 -0.00011 0.05020 19 R19 -0.01011 0.00106 -0.00013 0.05379 20 R20 0.01821 -0.00706 0.00018 0.05813 21 R21 0.00672 -0.00379 0.00005 0.06329 22 R22 0.00275 -0.00251 0.00005 0.06465 23 R23 -0.00126 0.00059 0.00007 0.07077 24 R24 -0.00288 -0.00006 -0.00001 0.07200 25 R25 -0.00219 0.00283 0.00006 0.07498 26 R26 -0.01131 -0.00789 0.00016 0.07993 27 R27 0.25768 0.08090 -0.00005 0.08404 28 A1 0.01221 -0.02082 -0.00002 0.08756 29 A2 -0.00010 -0.00158 -0.00020 0.10125 30 A3 0.00359 -0.00646 0.00010 0.10340 31 A4 -0.00359 0.00802 0.00007 0.10769 32 A5 -0.00840 0.01592 0.00010 0.11846 33 A6 0.06543 -0.03493 -0.00017 0.13828 34 A7 -0.02467 0.03110 0.00002 0.14178 35 A8 0.00155 -0.01957 -0.00006 0.15048 36 A9 -0.04987 0.03089 -0.00005 0.15930 37 A10 0.09028 -0.09068 -0.00001 0.18395 38 A11 -0.00954 0.01667 -0.00005 0.18749 39 A12 -0.00957 0.00486 0.00001 0.21462 40 A13 -0.04781 0.01833 -0.00010 0.25037 41 A14 0.08706 0.01001 0.00043 0.25275 42 A15 -0.02568 0.00692 0.00021 0.27802 43 A16 0.09469 -0.09431 0.00015 0.28986 44 A17 -0.00067 -0.00350 0.00015 0.29837 45 A18 0.00201 -0.00580 0.00003 0.30860 46 A19 0.07136 0.04247 0.00008 0.31300 47 A20 -0.00135 0.00927 0.00017 0.31372 48 A21 0.04852 -0.00363 0.00015 0.31555 49 A22 -0.10510 -0.00194 -0.00008 0.31953 50 A23 0.07030 -0.06057 -0.00028 0.32621 51 A24 0.06802 -0.04094 -0.00017 0.32680 52 A25 0.01566 -0.05841 -0.00007 0.32747 53 A26 -0.04403 0.01753 -0.00005 0.33032 54 A27 -0.01447 0.02823 -0.00009 0.34080 55 A28 -0.00044 0.01504 -0.00046 0.34361 56 A29 -0.01786 0.02862 0.00013 0.35722 57 A30 -0.00422 0.00820 -0.00001 0.41543 58 A31 0.02534 -0.03824 0.00012 0.43295 59 A32 -0.01294 0.02077 0.00020 0.48234 60 A33 0.02469 -0.05414 -0.00001 0.51994 61 A34 -0.00984 0.03706 -0.00010 0.61668 62 A35 0.07837 -0.08697 -0.00009 0.96476 63 A36 0.05427 -0.01829 0.00041 1.01625 64 A37 0.02122 -0.05734 0.000001000.00000 65 A38 -0.04210 0.02460 0.000001000.00000 66 A39 -0.01613 0.01375 0.000001000.00000 67 A40 -0.00247 0.02620 0.000001000.00000 68 A41 -0.01722 0.01267 0.000001000.00000 69 A42 -0.00343 0.01378 0.000001000.00000 70 A43 0.01040 -0.00942 0.000001000.00000 71 A44 0.00440 -0.00721 0.000001000.00000 72 A45 0.00372 -0.00298 0.000001000.00000 73 A46 0.00363 -0.00842 0.000001000.00000 74 A47 -0.01200 0.02218 0.000001000.00000 75 A48 0.00409 -0.02230 0.000001000.00000 76 A49 -0.00621 0.02173 0.000001000.00000 77 A50 0.00406 -0.01155 0.000001000.00000 78 A51 0.00789 -0.00094 0.000001000.00000 79 A52 0.00316 -0.01214 0.000001000.00000 80 A53 -0.06129 0.04084 0.000001000.00000 81 A54 -0.03850 0.03477 0.000001000.00000 82 A55 -0.04246 0.06726 0.000001000.00000 83 D1 -0.00087 -0.10713 0.000001000.00000 84 D2 -0.00885 -0.10882 0.000001000.00000 85 D3 0.00181 0.05855 0.000001000.00000 86 D4 0.00442 0.08814 0.000001000.00000 87 D5 0.09104 0.07540 0.000001000.00000 88 D6 0.00968 0.08923 0.000001000.00000 89 D7 0.03561 0.05882 0.000001000.00000 90 D8 0.17439 -0.06057 0.000001000.00000 91 D9 -0.00034 0.08697 0.000001000.00000 92 D10 0.02558 0.05656 0.000001000.00000 93 D11 0.16437 -0.06283 0.000001000.00000 94 D12 -0.00658 -0.03397 0.000001000.00000 95 D13 0.08371 -0.01375 0.000001000.00000 96 D14 0.17820 -0.12643 0.000001000.00000 97 D15 -0.07739 0.00698 0.000001000.00000 98 D16 0.01290 0.02720 0.000001000.00000 99 D17 0.10739 -0.08548 0.000001000.00000 100 D18 -0.17611 0.12913 0.000001000.00000 101 D19 -0.08582 0.14935 0.000001000.00000 102 D20 0.00867 0.03666 0.000001000.00000 103 D21 -0.04268 -0.00638 0.000001000.00000 104 D22 -0.02168 -0.00685 0.000001000.00000 105 D23 -0.03775 -0.00405 0.000001000.00000 106 D24 -0.02440 -0.01035 0.000001000.00000 107 D25 -0.00340 -0.01082 0.000001000.00000 108 D26 -0.01947 -0.00802 0.000001000.00000 109 D27 -0.04531 -0.01313 0.000001000.00000 110 D28 -0.02430 -0.01359 0.000001000.00000 111 D29 -0.04037 -0.01079 0.000001000.00000 112 D30 -0.04920 0.10852 0.000001000.00000 113 D31 0.13685 -0.06929 0.000001000.00000 114 D32 0.00148 -0.03173 0.000001000.00000 115 D33 0.00477 0.00567 0.000001000.00000 116 D34 0.04066 0.01277 0.000001000.00000 117 D35 -0.01919 -0.04525 0.000001000.00000 118 D36 -0.01590 -0.00784 0.000001000.00000 119 D37 -0.17959 0.05864 0.000001000.00000 120 D38 -0.17631 0.09604 0.000001000.00000 121 D39 -0.14041 0.10314 0.000001000.00000 122 D40 0.00488 -0.02815 0.000001000.00000 123 D41 -0.01312 -0.02221 0.000001000.00000 124 D42 -0.00178 -0.00843 0.000001000.00000 125 D43 0.02708 -0.00471 0.000001000.00000 126 D44 0.00908 0.00123 0.000001000.00000 127 D45 0.02041 0.01501 0.000001000.00000 128 D46 0.02025 -0.01071 0.000001000.00000 129 D47 0.00225 -0.00478 0.000001000.00000 130 D48 0.01358 0.00900 0.000001000.00000 131 D49 -0.06258 0.07497 0.000001000.00000 132 D50 -0.06034 0.07302 0.000001000.00000 133 D51 -0.06448 0.08226 0.000001000.00000 134 D52 0.02983 -0.03735 0.000001000.00000 135 D53 0.05380 -0.05041 0.000001000.00000 136 D54 0.14387 -0.11904 0.000001000.00000 137 D55 0.16784 -0.13210 0.000001000.00000 138 D56 -0.02848 0.06201 0.000001000.00000 139 D57 -0.00451 0.04895 0.000001000.00000 140 D58 -0.05634 0.04289 0.000001000.00000 141 D59 -0.05595 0.02674 0.000001000.00000 142 D60 -0.05320 0.01133 0.000001000.00000 143 D61 -0.17209 0.13574 0.000001000.00000 144 D62 -0.17171 0.11958 0.000001000.00000 145 D63 -0.16895 0.10417 0.000001000.00000 146 D64 -0.00379 -0.04121 0.000001000.00000 147 D65 -0.00341 -0.05737 0.000001000.00000 148 D66 -0.00065 -0.07278 0.000001000.00000 149 D67 0.01818 -0.01725 0.000001000.00000 150 D68 0.03166 0.01396 0.000001000.00000 151 D69 -0.00272 -0.00892 0.000001000.00000 152 D70 0.01076 0.02229 0.000001000.00000 153 D71 -0.04241 0.06009 0.000001000.00000 154 D72 -0.14203 0.12685 0.000001000.00000 155 D73 0.02755 -0.05881 0.000001000.00000 156 D74 -0.05906 0.03673 0.000001000.00000 157 D75 -0.15867 0.10350 0.000001000.00000 158 D76 0.01090 -0.08217 0.000001000.00000 159 D77 -0.04450 0.05308 0.000001000.00000 160 D78 -0.03074 0.08353 0.000001000.00000 161 D79 -0.01486 0.00248 0.000001000.00000 162 D80 -0.02444 0.01297 0.000001000.00000 163 D81 -0.01605 0.00486 0.000001000.00000 164 D82 0.09945 -0.10431 0.000001000.00000 165 D83 0.08987 -0.09382 0.000001000.00000 166 D84 0.09825 -0.10193 0.000001000.00000 167 D85 -0.06734 0.07250 0.000001000.00000 168 D86 -0.07693 0.08299 0.000001000.00000 169 D87 -0.06854 0.07488 0.000001000.00000 170 D88 0.04976 -0.02425 0.000001000.00000 171 D89 0.04955 -0.00222 0.000001000.00000 172 D90 0.03902 0.01944 0.000001000.00000 173 D91 0.06352 -0.04610 0.000001000.00000 174 D92 0.06331 -0.02408 0.000001000.00000 175 D93 0.05278 -0.00241 0.000001000.00000 176 D94 0.05447 -0.03010 0.000001000.00000 177 D95 0.05426 -0.00808 0.000001000.00000 178 D96 0.04373 0.01358 0.000001000.00000 179 D97 0.03587 0.04312 0.000001000.00000 180 D98 0.04996 0.00020 0.000001000.00000 181 D99 0.03927 0.02114 0.000001000.00000 182 D100 -0.14838 0.06155 0.000001000.00000 RFO step: Lambda0=6.134050507D-07 Lambda=-5.32178865D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04536411 RMS(Int)= 0.00134531 Iteration 2 RMS(Cart)= 0.00151607 RMS(Int)= 0.00056409 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00056409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66169 -0.00005 0.00000 -0.00031 -0.00027 2.66143 R2 2.66336 0.00003 0.00000 -0.00045 -0.00043 2.66293 R3 2.30651 0.00035 0.00000 -0.00035 -0.00035 2.30616 R4 2.30615 0.00019 0.00000 -0.00036 -0.00036 2.30579 R5 2.81730 0.00022 0.00000 -0.00280 -0.00280 2.81449 R6 2.66141 -0.00033 0.00000 -0.00008 -0.00032 2.66109 R7 4.08047 0.00001 0.00000 -0.00689 -0.00859 4.07188 R8 2.06692 -0.00022 0.00000 -0.00101 -0.00041 2.06651 R9 2.81045 0.00034 0.00000 0.00220 0.00174 2.81219 R10 4.10393 0.00020 0.00000 -0.00004 -0.00100 4.10294 R11 2.06431 0.00004 0.00000 0.00085 0.00085 2.06516 R12 5.91342 -0.00031 0.00000 -0.04025 -0.03918 5.87424 R13 2.63224 -0.00002 0.00000 -0.00193 -0.00165 2.63059 R14 2.81737 0.00031 0.00000 -0.00241 -0.00267 2.81470 R15 2.08302 0.00012 0.00000 -0.00078 -0.00078 2.08224 R16 2.64142 -0.00006 0.00000 -0.00119 -0.00059 2.64083 R17 2.08002 -0.00001 0.00000 -0.00072 -0.00072 2.07929 R18 2.63315 -0.00024 0.00000 -0.00101 -0.00096 2.63219 R19 2.07995 -0.00007 0.00000 0.00035 0.00032 2.08026 R20 2.81625 -0.00013 0.00000 0.00193 0.00177 2.81801 R21 2.08287 -0.00012 0.00000 0.00065 0.00065 2.08352 R22 2.87777 0.00004 0.00000 0.00041 0.00003 2.87780 R23 2.11981 -0.00003 0.00000 0.00171 0.00171 2.12152 R24 2.12894 -0.00007 0.00000 0.00032 0.00032 2.12926 R25 2.12678 0.00021 0.00000 -0.00001 -0.00001 2.12677 R26 2.12147 0.00003 0.00000 -0.00011 0.00022 2.12170 R27 4.23831 -0.00038 0.00000 -0.10260 -0.10158 4.13674 A1 1.88406 -0.00007 0.00000 0.00081 0.00071 1.88477 A2 2.02860 -0.00003 0.00000 0.00003 0.00008 2.02868 A3 1.90340 0.00007 0.00000 -0.00055 -0.00064 1.90276 A4 2.35112 -0.00004 0.00000 0.00057 0.00060 2.35172 A5 1.86440 -0.00001 0.00000 0.00206 0.00203 1.86643 A6 1.79345 -0.00007 0.00000 -0.03388 -0.03322 1.76023 A7 2.08848 0.00007 0.00000 0.01135 0.01125 2.09973 A8 1.85951 0.00013 0.00000 0.01871 0.01754 1.87705 A9 2.21062 -0.00005 0.00000 -0.00769 -0.00726 2.20337 A10 1.53836 -0.00007 0.00000 0.00162 0.00168 1.54004 A11 1.87041 0.00002 0.00000 -0.00155 -0.00147 1.86893 A12 1.88953 -0.00005 0.00000 -0.01035 -0.01150 1.87803 A13 2.19960 0.00004 0.00000 0.00141 0.00153 2.20112 A14 1.70116 0.00006 0.00000 0.03741 0.03756 1.73873 A15 2.11187 -0.00006 0.00000 -0.00520 -0.00521 2.10666 A16 1.55635 -0.00003 0.00000 -0.01227 -0.01186 1.54449 A17 2.02853 -0.00001 0.00000 -0.00074 -0.00056 2.02797 A18 1.90225 -0.00002 0.00000 -0.00045 -0.00041 1.90184 A19 1.55842 0.00007 0.00000 0.04950 0.05017 1.60859 A20 2.35241 0.00003 0.00000 0.00118 0.00095 2.35336 A21 1.60949 0.00009 0.00000 -0.02478 -0.02425 1.58524 A22 1.54073 -0.00011 0.00000 -0.00796 -0.00908 1.53165 A23 1.67961 -0.00004 0.00000 0.01064 0.01051 1.69013 A24 1.65549 -0.00008 0.00000 -0.00849 -0.00924 1.64625 A25 1.71277 0.00008 0.00000 0.00245 0.00265 1.71542 A26 2.10135 0.00002 0.00000 -0.00270 -0.00269 2.09866 A27 2.09367 0.00000 0.00000 -0.00133 -0.00133 2.09234 A28 2.02383 0.00000 0.00000 0.00212 0.00236 2.02620 A29 2.06491 -0.00005 0.00000 0.00079 0.00035 2.06526 A30 2.10532 0.00007 0.00000 0.00045 0.00060 2.10591 A31 2.10006 -0.00001 0.00000 -0.00092 -0.00070 2.09936 A32 2.06001 0.00013 0.00000 0.00235 0.00205 2.06206 A33 2.10005 -0.00003 0.00000 -0.00001 0.00015 2.10020 A34 2.11340 -0.00012 0.00000 -0.00335 -0.00331 2.11010 A35 1.70404 -0.00006 0.00000 -0.01336 -0.01382 1.69022 A36 1.65713 -0.00007 0.00000 -0.00129 -0.00184 1.65529 A37 1.69806 0.00011 0.00000 0.00786 0.00837 1.70643 A38 2.07820 0.00006 0.00000 0.00949 0.00969 2.08789 A39 2.09675 0.00006 0.00000 -0.00062 -0.00049 2.09626 A40 2.03918 -0.00011 0.00000 -0.00609 -0.00623 2.03294 A41 1.97601 0.00010 0.00000 0.00572 0.00464 1.98065 A42 1.92823 -0.00006 0.00000 -0.00375 -0.00365 1.92457 A43 1.87074 -0.00002 0.00000 0.00171 0.00228 1.87302 A44 1.92138 -0.00001 0.00000 -0.00247 -0.00229 1.91909 A45 1.90304 -0.00003 0.00000 -0.00017 0.00029 1.90333 A46 1.85996 0.00001 0.00000 -0.00129 -0.00145 1.85850 A47 1.98321 -0.00013 0.00000 0.00015 -0.00003 1.98317 A48 1.87854 0.00009 0.00000 -0.00125 -0.00138 1.87716 A49 1.92224 -0.00006 0.00000 -0.00315 -0.00305 1.91919 A50 1.90471 0.00001 0.00000 0.00020 0.00048 1.90519 A51 1.91331 0.00011 0.00000 0.00296 0.00226 1.91557 A52 1.85723 -0.00002 0.00000 0.00111 0.00180 1.85904 A53 1.19703 0.00024 0.00000 0.01333 0.01271 1.20974 A54 1.77787 -0.00003 0.00000 -0.00290 -0.00511 1.77277 A55 1.74759 0.00029 0.00000 0.06230 0.06077 1.80836 D1 -3.13494 0.00007 0.00000 -0.00442 -0.00503 -3.13996 D2 -0.00390 0.00007 0.00000 -0.00079 -0.00072 -0.00463 D3 3.13101 -0.00009 0.00000 0.00313 0.00346 3.13447 D4 -0.00960 -0.00004 0.00000 0.00854 0.00877 -0.00083 D5 -1.54434 0.00005 0.00000 -0.00012 0.00113 -1.54320 D6 0.01649 -0.00006 0.00000 -0.00757 -0.00794 0.00854 D7 1.96998 0.00005 0.00000 -0.00023 -0.00161 1.96837 D8 -2.65161 -0.00006 0.00000 -0.01522 -0.01653 -2.66815 D9 -3.13843 -0.00006 0.00000 -0.00300 -0.00251 -3.14095 D10 -1.18494 0.00005 0.00000 0.00433 0.00382 -1.18112 D11 0.47665 -0.00006 0.00000 -0.01065 -0.01111 0.46555 D12 -0.02160 0.00003 0.00000 0.01238 0.01287 -0.00873 D13 1.79693 0.00009 0.00000 0.04974 0.04991 1.84684 D14 -2.69243 0.00003 0.00000 0.02557 0.02552 -2.66691 D15 -1.92918 0.00006 0.00000 0.04174 0.04208 -1.88710 D16 -0.11065 0.00012 0.00000 0.07909 0.07912 -0.03153 D17 1.68318 0.00006 0.00000 0.05492 0.05472 1.73790 D18 2.60336 0.00008 0.00000 0.02779 0.02893 2.63228 D19 -1.86130 0.00014 0.00000 0.06514 0.06597 -1.79533 D20 -0.06747 0.00008 0.00000 0.04098 0.04157 -0.02590 D21 -0.85789 -0.00013 0.00000 -0.06476 -0.06444 -0.92232 D22 -2.97568 -0.00013 0.00000 -0.06225 -0.06172 -3.03741 D23 1.26335 -0.00012 0.00000 -0.06310 -0.06270 1.20066 D24 1.09923 -0.00012 0.00000 -0.06963 -0.06986 1.02937 D25 -1.01857 -0.00012 0.00000 -0.06712 -0.06714 -1.08571 D26 -3.06271 -0.00011 0.00000 -0.06798 -0.06812 -3.13083 D27 -2.95264 -0.00018 0.00000 -0.07367 -0.07351 -3.02615 D28 1.21275 -0.00018 0.00000 -0.07116 -0.07079 1.14195 D29 -0.83140 -0.00017 0.00000 -0.07201 -0.07177 -0.90317 D30 -2.56872 0.00012 0.00000 0.08004 0.08190 -2.48682 D31 1.14820 0.00010 0.00000 0.06624 0.06727 1.21547 D32 0.02005 0.00001 0.00000 -0.01339 -0.01383 0.00622 D33 -3.12030 0.00007 0.00000 -0.00655 -0.00711 -3.12741 D34 1.56740 0.00005 0.00000 0.03627 0.03614 1.60354 D35 -1.93113 0.00003 0.00000 -0.01620 -0.01567 -1.94680 D36 1.21170 0.00009 0.00000 -0.00937 -0.00894 1.20275 D37 2.71943 0.00004 0.00000 -0.02369 -0.02354 2.69589 D38 -0.42093 0.00010 0.00000 -0.01685 -0.01681 -0.43774 D39 -2.01641 0.00007 0.00000 0.02596 0.02643 -1.98998 D40 -0.90548 -0.00006 0.00000 -0.07116 -0.07068 -0.97616 D41 1.19319 -0.00003 0.00000 -0.06409 -0.06354 1.12965 D42 -3.03229 -0.00013 0.00000 -0.06926 -0.06887 -3.10117 D43 1.03008 -0.00003 0.00000 -0.06052 -0.06035 0.96972 D44 3.12874 0.00001 0.00000 -0.05345 -0.05321 3.07553 D45 -1.09674 -0.00010 0.00000 -0.05862 -0.05855 -1.15528 D46 -3.13824 -0.00008 0.00000 -0.06522 -0.06507 3.07988 D47 -1.03957 -0.00005 0.00000 -0.05814 -0.05792 -1.09750 D48 1.01813 -0.00015 0.00000 -0.06331 -0.06326 0.95487 D49 1.71800 -0.00007 0.00000 -0.05028 -0.05030 1.66770 D50 -2.53679 -0.00008 0.00000 -0.04932 -0.04972 -2.58650 D51 -0.18483 -0.00005 0.00000 -0.04823 -0.04825 -0.23308 D52 -1.15741 -0.00001 0.00000 0.00996 0.01071 -1.14670 D53 1.81285 0.00001 0.00000 0.01205 0.01230 1.82515 D54 0.57687 -0.00012 0.00000 0.00592 0.00569 0.58256 D55 -2.73606 -0.00010 0.00000 0.00801 0.00728 -2.72878 D56 -2.95747 -0.00008 0.00000 0.00083 0.00141 -2.95606 D57 0.01279 -0.00005 0.00000 0.00292 0.00300 0.01579 D58 1.27550 -0.00009 0.00000 -0.03774 -0.03782 1.23768 D59 -2.89655 -0.00009 0.00000 -0.03828 -0.03819 -2.93474 D60 -0.87871 -0.00009 0.00000 -0.03932 -0.03842 -0.91713 D61 -0.47239 0.00000 0.00000 -0.04454 -0.04402 -0.51641 D62 1.63875 0.00000 0.00000 -0.04508 -0.04440 1.59435 D63 -2.62660 0.00000 0.00000 -0.04612 -0.04463 -2.67123 D64 3.04691 -0.00004 0.00000 -0.03895 -0.03915 3.00776 D65 -1.12514 -0.00005 0.00000 -0.03949 -0.03953 -1.16467 D66 0.89270 -0.00005 0.00000 -0.04053 -0.03976 0.85294 D67 -0.02316 0.00008 0.00000 0.00670 0.00620 -0.01696 D68 2.97063 -0.00013 0.00000 -0.00130 -0.00215 2.96848 D69 -2.99396 0.00005 0.00000 0.00448 0.00448 -2.98948 D70 -0.00016 -0.00016 0.00000 -0.00352 -0.00387 -0.00403 D71 1.13728 -0.00005 0.00000 0.01315 0.01278 1.15006 D72 -0.60847 0.00005 0.00000 0.02030 0.02093 -0.58754 D73 2.93591 0.00006 0.00000 0.01394 0.01395 2.94986 D74 -1.85534 0.00016 0.00000 0.02091 0.02087 -1.83446 D75 2.68211 0.00026 0.00000 0.02806 0.02902 2.71113 D76 -0.05670 0.00027 0.00000 0.02170 0.02204 -0.03466 D77 -1.80200 0.00023 0.00000 0.04005 0.04036 -1.76164 D78 1.18722 0.00003 0.00000 0.03230 0.03224 1.21947 D79 -1.11116 -0.00009 0.00000 -0.04448 -0.04368 -1.15484 D80 1.05297 -0.00008 0.00000 -0.04639 -0.04608 1.00689 D81 3.07282 -0.00011 0.00000 -0.04891 -0.04844 3.02438 D82 0.66170 -0.00019 0.00000 -0.05885 -0.05894 0.60276 D83 2.82582 -0.00017 0.00000 -0.06075 -0.06134 2.76449 D84 -1.43751 -0.00020 0.00000 -0.06328 -0.06370 -1.50120 D85 -2.86961 -0.00016 0.00000 -0.05160 -0.05106 -2.92067 D86 -0.70548 -0.00014 0.00000 -0.05351 -0.05346 -0.75894 D87 1.31437 -0.00017 0.00000 -0.05604 -0.05582 1.25855 D88 -0.12511 0.00015 0.00000 0.06636 0.06600 -0.05910 D89 -2.22150 0.00011 0.00000 0.06772 0.06744 -2.15406 D90 2.03397 0.00006 0.00000 0.06461 0.06371 2.09768 D91 -2.29297 0.00015 0.00000 0.06898 0.06916 -2.22381 D92 1.89382 0.00012 0.00000 0.07034 0.07059 1.96441 D93 -0.13390 0.00007 0.00000 0.06723 0.06687 -0.06703 D94 1.95561 0.00017 0.00000 0.07204 0.07204 2.02765 D95 -0.14079 0.00013 0.00000 0.07339 0.07348 -0.06731 D96 -2.16851 0.00008 0.00000 0.07029 0.06976 -2.09875 D97 0.47350 0.00017 0.00000 0.06563 0.06607 0.53956 D98 -1.72093 0.00030 0.00000 0.06556 0.06666 -1.65427 D99 2.50472 0.00024 0.00000 0.06316 0.06388 2.56860 D100 0.52776 -0.00020 0.00000 -0.10329 -0.10453 0.42323 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.178186 0.001800 NO RMS Displacement 0.045218 0.001200 NO Predicted change in Energy=-3.315157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.063650 -7.132091 0.500492 2 8 0 -3.145578 -6.931251 -0.285928 3 8 0 0.989605 -6.816019 1.322582 4 6 0 -0.052255 -6.279159 0.983279 5 6 0 -0.542565 -4.873394 0.942851 6 6 0 -1.857866 -4.911902 0.441354 7 6 0 -2.176911 -6.337996 0.160197 8 6 0 -0.662448 -4.424827 3.046979 9 6 0 -1.440907 -5.521555 3.406138 10 6 0 -2.746687 -5.597597 2.914132 11 6 0 -3.206020 -4.559887 2.106464 12 6 0 -2.735612 -3.167151 2.356990 13 6 0 -1.293943 -3.091550 2.841752 14 1 0 0.416569 -4.420802 3.270224 15 1 0 -0.992705 -6.381757 3.925617 16 1 0 -3.335090 -6.519534 3.039175 17 1 0 -4.154875 -4.666602 1.555185 18 1 0 -2.862594 -2.541683 1.433394 19 1 0 -1.263263 -2.546348 3.825838 20 1 0 -0.682729 -2.484727 2.121501 21 1 0 -3.411069 -2.720898 3.140696 22 1 0 0.164213 -4.045175 0.840993 23 1 0 -2.364260 -4.109461 -0.100809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234551 0.000000 3 O 2.234187 4.438505 0.000000 4 C 1.408367 3.406576 1.220171 0.000000 5 C 2.359857 3.538411 2.503104 1.489367 0.000000 6 C 2.358710 2.502981 3.536992 2.328799 1.408190 7 C 1.409162 1.220367 3.406827 2.279274 2.329955 8 C 3.738293 4.853490 3.379441 2.840729 2.154748 9 C 3.343490 4.304010 3.453148 2.893538 2.700910 10 C 3.318576 3.489718 4.239984 3.384182 3.044433 11 C 3.712833 3.369059 4.827822 3.763465 2.923401 12 C 4.686448 4.617526 5.316153 4.332676 3.117774 13 C 4.675521 5.287177 4.625379 3.893142 2.710232 14 H 4.148922 5.624719 3.139864 2.983857 2.557624 15 H 3.507066 4.761714 3.300595 3.090683 3.372637 16 H 3.461153 3.355852 4.662358 3.880914 3.860382 17 H 4.092271 3.088205 5.580302 4.445099 3.669673 18 H 5.017803 4.722759 5.755142 4.697801 3.325665 19 H 5.668052 6.298977 5.437996 4.845674 3.774409 20 H 4.936675 5.624315 4.711164 4.011329 2.667319 21 H 5.651520 5.435008 6.280246 5.347644 4.206195 22 H 3.339556 4.533664 2.931002 2.248952 1.093552 23 H 3.345062 2.933807 4.538712 3.350851 2.234143 6 7 8 9 10 6 C 0.000000 7 C 1.488148 0.000000 8 C 2.907842 3.779858 0.000000 9 C 3.055401 3.427012 1.392051 0.000000 10 C 2.715661 2.908092 2.395222 1.397467 0.000000 11 C 2.171181 2.829964 2.715247 2.393654 1.392894 12 C 2.735737 3.897731 2.521080 2.884474 2.493511 13 C 3.064898 4.302299 1.489473 2.499010 2.897581 14 H 3.662886 4.480406 1.101876 2.163411 3.393794 15 H 3.879313 3.947486 2.170403 1.100314 2.171281 16 H 3.393427 3.108513 3.395714 2.172223 1.100828 17 H 2.564574 2.941410 3.805384 3.394494 2.167136 18 H 2.758906 4.062411 3.315197 3.846108 3.397738 19 H 4.171826 5.352408 2.120445 3.009911 3.513101 20 H 3.177266 4.574601 2.149631 3.383408 3.818134 21 H 3.807806 4.846640 3.235286 3.434484 2.961103 22 H 2.236008 3.346845 2.386185 3.366909 3.896313 23 H 1.092834 2.251575 3.592241 3.891692 3.383884 11 12 13 14 15 11 C 0.000000 12 C 1.491228 0.000000 13 C 2.520456 1.522866 0.000000 14 H 3.807470 3.513102 2.208245 0.000000 15 H 3.395186 3.978946 3.477207 2.502187 0.000000 16 H 2.174126 3.473215 3.994538 4.304997 2.508292 17 H 1.102553 2.214849 3.510125 4.888750 4.308134 18 H 2.155021 1.122660 2.178645 4.202135 4.945082 19 H 3.284036 2.170420 1.125439 2.577619 3.846235 20 H 3.267034 2.176117 1.122755 2.505276 4.305551 21 H 2.119803 1.126756 2.170017 4.190139 4.457183 22 H 3.636594 3.387944 2.653046 2.471020 4.038933 23 H 2.404891 2.658314 3.292475 4.381074 4.822510 16 17 18 19 20 16 H 0.000000 17 H 2.511500 0.000000 18 H 4.315679 2.490001 0.000000 19 H 4.549452 4.244145 2.877789 0.000000 20 H 4.914958 4.139697 2.286601 1.801550 0.000000 21 H 3.800752 2.617797 1.802172 2.261185 2.922050 22 H 4.816594 4.421624 3.431179 3.632282 2.189066 23 H 4.075594 2.501804 2.249455 4.367388 3.225829 21 22 23 21 H 0.000000 22 H 4.452526 0.000000 23 H 3.678488 2.698945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.162803 0.005649 0.208971 2 8 0 -1.947849 2.224425 0.053915 3 8 0 -1.948329 -2.214040 0.072680 4 6 0 -1.470262 -1.135716 -0.239550 5 6 0 -0.280148 -0.704201 -1.024175 6 6 0 -0.275573 0.703979 -1.021562 7 6 0 -1.467778 1.143544 -0.246957 8 6 0 1.316103 -1.361416 0.265395 9 6 0 0.863977 -0.732896 1.422265 10 6 0 0.842528 0.664070 1.452922 11 6 0 1.294824 1.352979 0.329986 12 6 0 2.405995 0.784196 -0.485824 13 6 0 2.389350 -0.736906 -0.557198 14 1 0 1.182003 -2.448216 0.142858 15 1 0 0.385542 -1.312952 2.225588 16 1 0 0.343771 1.194431 2.278623 17 1 0 1.127082 2.439204 0.242794 18 1 0 2.388750 1.216598 -1.521727 19 1 0 3.375135 -1.134824 -0.187736 20 1 0 2.293035 -1.065598 -1.626432 21 1 0 3.373267 1.119780 -0.015348 22 1 0 0.129967 -1.350619 -1.805075 23 1 0 0.159213 1.348125 -1.789888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573824 0.8572619 0.6506924 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5675241142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011094 0.000135 -0.002922 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514072100117E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 8 -0.000228536 -0.000516780 0.000292721 2 8 -0.000349339 -0.000149018 -0.000279022 3 8 0.000814049 -0.000358355 0.000042629 4 6 -0.000198918 -0.000007069 -0.000247646 5 6 0.000218785 0.000171996 -0.000756774 6 6 -0.000020172 0.000645383 0.000050902 7 6 0.000225553 0.000084797 0.000330164 8 6 0.000380251 -0.000069066 0.000292126 9 6 -0.000468015 -0.000830106 0.000134505 10 6 -0.000638148 0.000678067 0.000324420 11 6 0.000280427 0.000083763 -0.000105125 12 6 -0.000479869 -0.000477743 -0.000109086 13 6 -0.000587132 0.000998253 -0.000129551 14 1 0.000539078 -0.000072178 0.000069254 15 1 0.000128292 -0.000295547 0.000061748 16 1 0.000209277 0.000109396 -0.000412441 17 1 0.000202162 0.000148798 0.000311718 18 1 0.000056592 -0.000388212 0.000180172 19 1 -0.000163405 0.000228777 0.000215497 20 1 0.000141761 0.000406493 0.000374061 21 1 0.000098035 -0.000071869 -0.000334593 22 1 -0.000120217 -0.000181190 -0.000328808 23 1 -0.000040511 -0.000138593 0.000023130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998253 RMS 0.000352031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977226 RMS 0.000199272 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 36 37 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 --- -0.05409 0.00142 0.00369 0.00910 0.01154 Eigenvalues --- 0.01849 0.01946 0.02172 0.02495 0.02760 Eigenvalues --- 0.03021 0.03178 0.03261 0.03555 0.03799 Eigenvalues --- 0.04117 0.04688 0.05001 0.05364 0.05750 Eigenvalues --- 0.06267 0.06488 0.07028 0.07169 0.07469 Eigenvalues --- 0.07926 0.08318 0.08796 0.10184 0.10401 Eigenvalues --- 0.10842 0.11844 0.13876 0.14196 0.15086 Eigenvalues --- 0.15947 0.18431 0.18799 0.21472 0.25035 Eigenvalues --- 0.25259 0.27818 0.28943 0.29888 0.30873 Eigenvalues --- 0.31299 0.31369 0.31561 0.31951 0.32662 Eigenvalues --- 0.32735 0.32753 0.33031 0.34086 0.34476 Eigenvalues --- 0.35887 0.41586 0.43301 0.48740 0.51984 Eigenvalues --- 0.61639 0.96491 1.016321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D19 R6 D61 1 0.48023 0.47711 0.14408 -0.14058 0.13608 D55 D14 D72 D18 R12 1 -0.13405 -0.12800 0.12716 0.12554 0.12407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00323 -0.02099 0.00010 -0.05409 2 R2 0.00255 -0.01762 -0.00024 0.00142 3 R3 0.00029 -0.01935 -0.00002 0.00369 4 R4 0.00037 -0.02037 0.00018 0.00910 5 R5 0.00539 -0.01878 -0.00027 0.01154 6 R6 0.06852 -0.14058 -0.00004 0.01849 7 R7 -0.16209 0.48023 -0.00001 0.01946 8 R8 0.01288 -0.00481 -0.00022 0.02172 9 R9 0.01102 -0.02283 -0.00007 0.02495 10 R10 -0.17716 0.47711 -0.00017 0.02760 11 R11 0.01203 -0.00903 -0.00004 0.03021 12 R12 0.43630 0.12407 0.00002 0.03178 13 R13 0.04755 -0.10935 -0.00004 0.03261 14 R14 0.01532 -0.01393 -0.00009 0.03555 15 R15 0.00691 -0.00378 -0.00007 0.03799 16 R16 -0.03708 0.06558 -0.00006 0.04117 17 R17 -0.00268 0.00150 0.00042 0.04688 18 R18 0.04467 -0.09600 0.00003 0.05001 19 R19 -0.01017 0.00156 0.00004 0.05364 20 R20 0.01942 -0.00850 -0.00015 0.05750 21 R21 0.00673 -0.00381 -0.00007 0.06267 22 R22 0.00299 -0.00175 0.00021 0.06488 23 R23 -0.00151 0.00059 -0.00026 0.07028 24 R24 -0.00297 -0.00011 -0.00010 0.07169 25 R25 -0.00223 0.00288 -0.00001 0.07469 26 R26 -0.00935 -0.00770 0.00048 0.07926 27 R27 0.27095 0.07499 -0.00021 0.08318 28 A1 0.01193 -0.02149 0.00013 0.08796 29 A2 0.00002 -0.00187 -0.00020 0.10184 30 A3 0.00356 -0.00586 0.00004 0.10401 31 A4 -0.00365 0.00774 0.00015 0.10842 32 A5 -0.00786 0.01535 0.00004 0.11844 33 A6 0.07001 -0.03393 0.00028 0.13876 34 A7 -0.02314 0.03045 -0.00008 0.14196 35 A8 -0.00105 -0.01951 -0.00036 0.15086 36 A9 -0.05106 0.02936 -0.00008 0.15947 37 A10 0.09100 -0.08979 -0.00009 0.18431 38 A11 -0.01076 0.01712 0.00004 0.18799 39 A12 -0.00721 0.00302 -0.00031 0.21472 40 A13 -0.04770 0.01758 -0.00007 0.25035 41 A14 0.08329 0.00895 0.00048 0.25259 42 A15 -0.02654 0.00818 0.00083 0.27818 43 A16 0.09549 -0.09198 -0.00040 0.28943 44 A17 -0.00124 -0.00327 0.00008 0.29888 45 A18 0.00303 -0.00569 -0.00030 0.30873 46 A19 0.06322 0.04091 -0.00004 0.31299 47 A20 -0.00181 0.00874 0.00021 0.31369 48 A21 0.05350 -0.00276 0.00045 0.31561 49 A22 -0.10473 -0.00184 -0.00068 0.31951 50 A23 0.06937 -0.06170 0.00028 0.32662 51 A24 0.06822 -0.04046 -0.00007 0.32735 52 A25 0.01708 -0.05951 -0.00051 0.32753 53 A26 -0.04408 0.01884 -0.00019 0.33031 54 A27 -0.01483 0.02934 0.00014 0.34086 55 A28 -0.00097 0.01404 -0.00070 0.34476 56 A29 -0.01878 0.02804 0.00064 0.35887 57 A30 -0.00404 0.00799 0.00001 0.41586 58 A31 0.02613 -0.03748 0.00002 0.43301 59 A32 -0.01267 0.02110 0.00100 0.48740 60 A33 0.02717 -0.05520 0.00007 0.51984 61 A34 -0.01226 0.03722 0.00076 0.61639 62 A35 0.07924 -0.08463 0.00036 0.96491 63 A36 0.05417 -0.02128 0.00102 1.01632 64 A37 0.02157 -0.05655 0.000001000.00000 65 A38 -0.04156 0.02300 0.000001000.00000 66 A39 -0.01649 0.01337 0.000001000.00000 67 A40 -0.00197 0.02673 0.000001000.00000 68 A41 -0.01754 0.01112 0.000001000.00000 69 A42 -0.00335 0.01430 0.000001000.00000 70 A43 0.01023 -0.00968 0.000001000.00000 71 A44 0.00460 -0.00628 0.000001000.00000 72 A45 0.00361 -0.00241 0.000001000.00000 73 A46 0.00401 -0.00861 0.000001000.00000 74 A47 -0.01364 0.02436 0.000001000.00000 75 A48 0.00512 -0.02202 0.000001000.00000 76 A49 -0.00656 0.01881 0.000001000.00000 77 A50 0.00418 -0.01107 0.000001000.00000 78 A51 0.00899 -0.00126 0.000001000.00000 79 A52 0.00293 -0.01183 0.000001000.00000 80 A53 -0.06528 0.04592 0.000001000.00000 81 A54 -0.04060 0.03764 0.000001000.00000 82 A55 -0.05821 0.07050 0.000001000.00000 83 D1 -0.00011 -0.10949 0.000001000.00000 84 D2 -0.00853 -0.10941 0.000001000.00000 85 D3 0.00169 0.05861 0.000001000.00000 86 D4 0.00349 0.08746 0.000001000.00000 87 D5 0.09252 0.07554 0.000001000.00000 88 D6 0.01033 0.09050 0.000001000.00000 89 D7 0.03511 0.06037 0.000001000.00000 90 D8 0.17927 -0.05896 0.000001000.00000 91 D9 -0.00027 0.09054 0.000001000.00000 92 D10 0.02451 0.06041 0.000001000.00000 93 D11 0.16867 -0.05892 0.000001000.00000 94 D12 -0.00785 -0.03544 0.000001000.00000 95 D13 0.07856 -0.01690 0.000001000.00000 96 D14 0.17674 -0.12800 0.000001000.00000 97 D15 -0.08313 0.00450 0.000001000.00000 98 D16 0.00327 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0.10174 0.000001000.00000 122 D40 0.01391 -0.02803 0.000001000.00000 123 D41 -0.00483 -0.02292 0.000001000.00000 124 D42 0.00749 -0.00923 0.000001000.00000 125 D43 0.03389 -0.00473 0.000001000.00000 126 D44 0.01516 0.00037 0.000001000.00000 127 D45 0.02748 0.01407 0.000001000.00000 128 D46 0.03017 -0.01251 0.000001000.00000 129 D47 0.01144 -0.00740 0.000001000.00000 130 D48 0.02376 0.00629 0.000001000.00000 131 D49 -0.05754 0.07242 0.000001000.00000 132 D50 -0.05394 0.07043 0.000001000.00000 133 D51 -0.05599 0.07932 0.000001000.00000 134 D52 0.02972 -0.03952 0.000001000.00000 135 D53 0.05427 -0.05284 0.000001000.00000 136 D54 0.14287 -0.12073 0.000001000.00000 137 D55 0.16741 -0.13405 0.000001000.00000 138 D56 -0.02962 0.06144 0.000001000.00000 139 D57 -0.00508 0.04812 0.000001000.00000 140 D58 -0.05158 0.04268 0.000001000.00000 141 D59 -0.05133 0.02868 0.000001000.00000 142 D60 -0.04846 0.01230 0.000001000.00000 143 D61 -0.16615 0.13608 0.000001000.00000 144 D62 -0.16590 0.12208 0.000001000.00000 145 D63 -0.16303 0.10571 0.000001000.00000 146 D64 0.00263 -0.04277 0.000001000.00000 147 D65 0.00288 -0.05677 0.000001000.00000 148 D66 0.00575 -0.07314 0.000001000.00000 149 D67 0.01726 -0.01566 0.000001000.00000 150 D68 0.03208 0.01023 0.000001000.00000 151 D69 -0.00417 -0.00694 0.000001000.00000 152 D70 0.01065 0.01895 0.000001000.00000 153 D71 -0.04392 0.05674 0.000001000.00000 154 D72 -0.14561 0.12716 0.000001000.00000 155 D73 0.02676 -0.05955 0.000001000.00000 156 D74 -0.06251 0.03934 0.000001000.00000 157 D75 -0.16420 0.10976 0.000001000.00000 158 D76 0.00817 -0.07695 0.000001000.00000 159 D77 -0.05093 0.05436 0.000001000.00000 160 D78 -0.03560 0.07920 0.000001000.00000 161 D79 -0.00834 0.00148 0.000001000.00000 162 D80 -0.01779 0.01244 0.000001000.00000 163 D81 -0.00906 0.00428 0.000001000.00000 164 D82 0.10827 -0.10544 0.000001000.00000 165 D83 0.09882 -0.09448 0.000001000.00000 166 D84 0.10755 -0.10264 0.000001000.00000 167 D85 -0.06081 0.07174 0.000001000.00000 168 D86 -0.07026 0.08270 0.000001000.00000 169 D87 -0.06153 0.07454 0.000001000.00000 170 D88 0.04051 -0.02334 0.000001000.00000 171 D89 0.03996 -0.00343 0.000001000.00000 172 D90 0.02895 0.01788 0.000001000.00000 173 D91 0.05421 -0.04543 0.000001000.00000 174 D92 0.05366 -0.02552 0.000001000.00000 175 D93 0.04264 -0.00421 0.000001000.00000 176 D94 0.04469 -0.03011 0.000001000.00000 177 D95 0.04414 -0.01020 0.000001000.00000 178 D96 0.03313 0.01111 0.000001000.00000 179 D97 0.02535 0.04676 0.000001000.00000 180 D98 0.04102 0.00336 0.000001000.00000 181 D99 0.02966 0.02384 0.000001000.00000 182 D100 -0.13474 0.05061 0.000001000.00000 RFO step: Lambda0=1.924004936D-07 Lambda=-7.87608135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01447668 RMS(Int)= 0.00012294 Iteration 2 RMS(Cart)= 0.00014492 RMS(Int)= 0.00004572 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66143 0.00036 0.00000 0.00090 0.00091 2.66234 R2 2.66293 0.00030 0.00000 0.00048 0.00049 2.66342 R3 2.30616 0.00045 0.00000 0.00041 0.00041 2.30657 R4 2.30579 0.00086 0.00000 0.00105 0.00105 2.30684 R5 2.81449 0.00065 0.00000 0.00089 0.00089 2.81538 R6 2.66109 0.00002 0.00000 -0.00019 -0.00026 2.66083 R7 4.07188 0.00048 0.00000 0.00299 0.00289 4.07477 R8 2.06651 0.00003 0.00000 -0.00062 -0.00060 2.06592 R9 2.81219 0.00027 0.00000 0.00097 0.00094 2.81313 R10 4.10294 0.00012 0.00000 0.00152 0.00142 4.10435 R11 2.06516 -0.00009 0.00000 -0.00039 -0.00039 2.06477 R12 5.87424 -0.00013 0.00000 -0.00192 -0.00182 5.87242 R13 2.63059 0.00088 0.00000 0.00111 0.00113 2.63172 R14 2.81470 0.00098 0.00000 0.00290 0.00286 2.81756 R15 2.08224 0.00054 0.00000 0.00128 0.00128 2.08353 R16 2.64083 0.00011 0.00000 0.00064 0.00068 2.64151 R17 2.07929 0.00031 0.00000 0.00080 0.00080 2.08009 R18 2.63219 -0.00028 0.00000 -0.00167 -0.00167 2.63052 R19 2.08026 -0.00021 0.00000 0.00000 -0.00001 2.08025 R20 2.81801 -0.00065 0.00000 -0.00358 -0.00359 2.81443 R21 2.08352 -0.00034 0.00000 -0.00108 -0.00108 2.08245 R22 2.87780 0.00010 0.00000 0.00062 0.00062 2.87842 R23 2.12152 -0.00037 0.00000 -0.00086 -0.00086 2.12066 R24 2.12926 -0.00032 0.00000 -0.00108 -0.00108 2.12818 R25 2.12677 0.00029 0.00000 0.00101 0.00101 2.12778 R26 2.12170 0.00015 0.00000 -0.00022 -0.00018 2.12152 R27 4.13674 0.00060 0.00000 -0.00002 0.00007 4.13681 A1 1.88477 -0.00010 0.00000 -0.00032 -0.00034 1.88443 A2 2.02868 0.00004 0.00000 0.00028 0.00030 2.02898 A3 1.90276 -0.00008 0.00000 -0.00033 -0.00037 1.90240 A4 2.35172 0.00004 0.00000 0.00003 0.00004 2.35176 A5 1.86643 0.00004 0.00000 0.00078 0.00078 1.86721 A6 1.76023 0.00000 0.00000 -0.00607 -0.00602 1.75421 A7 2.09973 0.00008 0.00000 0.00127 0.00130 2.10102 A8 1.87705 -0.00009 0.00000 0.00137 0.00127 1.87832 A9 2.20337 -0.00012 0.00000 -0.00008 -0.00008 2.20328 A10 1.54004 0.00008 0.00000 0.00033 0.00034 1.54038 A11 1.86893 -0.00001 0.00000 -0.00065 -0.00064 1.86829 A12 1.87803 0.00010 0.00000 -0.00043 -0.00053 1.87750 A13 2.20112 0.00002 0.00000 0.00129 0.00128 2.20240 A14 1.73873 -0.00006 0.00000 0.00950 0.00951 1.74824 A15 2.10666 -0.00002 0.00000 -0.00306 -0.00305 2.10361 A16 1.54449 -0.00002 0.00000 -0.00335 -0.00331 1.54119 A17 2.02797 -0.00001 0.00000 0.00005 0.00007 2.02804 A18 1.90184 0.00014 0.00000 0.00060 0.00059 1.90243 A19 1.60859 0.00016 0.00000 0.01564 0.01567 1.62426 A20 2.35336 -0.00013 0.00000 -0.00067 -0.00068 2.35267 A21 1.58524 -0.00006 0.00000 -0.00677 -0.00672 1.57852 A22 1.53165 -0.00005 0.00000 -0.00303 -0.00312 1.52853 A23 1.69013 0.00003 0.00000 0.00273 0.00271 1.69284 A24 1.64625 -0.00012 0.00000 0.00020 0.00012 1.64637 A25 1.71542 0.00002 0.00000 -0.00093 -0.00090 1.71452 A26 2.09866 -0.00012 0.00000 -0.00316 -0.00317 2.09549 A27 2.09234 0.00004 0.00000 0.00076 0.00077 2.09311 A28 2.02620 0.00011 0.00000 0.00158 0.00160 2.02780 A29 2.06526 -0.00033 0.00000 -0.00078 -0.00083 2.06443 A30 2.10591 0.00019 0.00000 0.00053 0.00055 2.10646 A31 2.09936 0.00014 0.00000 0.00053 0.00055 2.09991 A32 2.06206 0.00027 0.00000 0.00180 0.00178 2.06385 A33 2.10020 -0.00019 0.00000 -0.00057 -0.00054 2.09966 A34 2.11010 -0.00010 0.00000 -0.00129 -0.00131 2.10879 A35 1.69022 0.00011 0.00000 -0.00361 -0.00363 1.68659 A36 1.65529 -0.00004 0.00000 -0.00042 -0.00048 1.65481 A37 1.70643 0.00000 0.00000 0.00066 0.00069 1.70713 A38 2.08789 0.00017 0.00000 0.00236 0.00236 2.09025 A39 2.09626 -0.00005 0.00000 0.00058 0.00057 2.09684 A40 2.03294 -0.00015 0.00000 -0.00161 -0.00159 2.03135 A41 1.98065 0.00029 0.00000 0.00214 0.00202 1.98266 A42 1.92457 -0.00022 0.00000 -0.00268 -0.00266 1.92191 A43 1.87302 -0.00009 0.00000 -0.00037 -0.00031 1.87270 A44 1.91909 -0.00002 0.00000 0.00044 0.00048 1.91958 A45 1.90333 -0.00003 0.00000 0.00085 0.00088 1.90421 A46 1.85850 0.00005 0.00000 -0.00052 -0.00055 1.85796 A47 1.98317 -0.00028 0.00000 -0.00052 -0.00058 1.98260 A48 1.87716 0.00019 0.00000 0.00020 0.00023 1.87740 A49 1.91919 -0.00006 0.00000 0.00071 0.00068 1.91986 A50 1.90519 0.00003 0.00000 -0.00003 -0.00002 1.90517 A51 1.91557 0.00017 0.00000 0.00057 0.00060 1.91617 A52 1.85904 -0.00004 0.00000 -0.00100 -0.00096 1.85807 A53 1.20974 0.00015 0.00000 -0.00043 -0.00049 1.20925 A54 1.77277 0.00002 0.00000 -0.00776 -0.00793 1.76484 A55 1.80836 0.00004 0.00000 0.01592 0.01574 1.82410 D1 -3.13996 0.00011 0.00000 0.01165 0.01160 -3.12836 D2 -0.00463 0.00013 0.00000 0.00908 0.00908 0.00445 D3 3.13447 -0.00013 0.00000 -0.00698 -0.00695 3.12752 D4 -0.00083 -0.00011 0.00000 -0.00464 -0.00462 -0.00545 D5 -1.54320 -0.00012 0.00000 -0.00681 -0.00671 -1.54991 D6 0.00854 -0.00010 0.00000 -0.01021 -0.01024 -0.00169 D7 1.96837 -0.00018 0.00000 -0.01092 -0.01104 1.95733 D8 -2.66815 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-0.01914 -0.01913 3.13322 D27 -3.02615 -0.00017 0.00000 -0.02006 -0.02008 -3.04623 D28 1.14195 -0.00003 0.00000 -0.01731 -0.01731 1.12464 D29 -0.90317 -0.00012 0.00000 -0.01882 -0.01883 -0.92200 D30 -2.48682 -0.00012 0.00000 0.02197 0.02208 -2.46474 D31 1.21547 -0.00015 0.00000 0.01719 0.01724 1.23271 D32 0.00622 0.00005 0.00000 -0.00179 -0.00182 0.00439 D33 -3.12741 0.00008 0.00000 0.00117 0.00112 -3.12629 D34 1.60354 0.00020 0.00000 0.01370 0.01367 1.61720 D35 -1.94680 -0.00003 0.00000 -0.00492 -0.00487 -1.95167 D36 1.20275 -0.00001 0.00000 -0.00196 -0.00192 1.20083 D37 2.69589 0.00003 0.00000 -0.00608 -0.00606 2.68983 D38 -0.43774 0.00006 0.00000 -0.00312 -0.00311 -0.44086 D39 -1.98998 0.00018 0.00000 0.00941 0.00943 -1.98054 D40 -0.97616 -0.00004 0.00000 -0.01972 -0.01972 -0.99588 D41 1.12965 0.00014 0.00000 -0.01800 -0.01801 1.11164 D42 -3.10117 -0.00001 0.00000 -0.01962 -0.01962 -3.12079 D43 0.96972 -0.00005 0.00000 -0.01668 -0.01669 0.95304 D44 3.07553 0.00014 0.00000 -0.01496 -0.01498 3.06055 D45 -1.15528 -0.00002 0.00000 -0.01658 -0.01659 -1.17187 D46 3.07988 -0.00008 0.00000 -0.01973 -0.01973 3.06015 D47 -1.09750 0.00011 0.00000 -0.01801 -0.01802 -1.11552 D48 0.95487 -0.00005 0.00000 -0.01963 -0.01963 0.93524 D49 1.66770 0.00004 0.00000 -0.01491 -0.01491 1.65279 D50 -2.58650 0.00003 0.00000 -0.01465 -0.01468 -2.60118 D51 -0.23308 -0.00010 0.00000 -0.01498 -0.01497 -0.24805 D52 -1.14670 0.00001 0.00000 -0.00064 -0.00056 -1.14725 D53 1.82515 0.00001 0.00000 0.00128 0.00132 1.82647 D54 0.58256 -0.00015 0.00000 0.00058 0.00055 0.58311 D55 -2.72878 -0.00014 0.00000 0.00249 0.00243 -2.72635 D56 -2.95606 -0.00005 0.00000 -0.00143 -0.00138 -2.95744 D57 0.01579 -0.00004 0.00000 0.00049 0.00049 0.01628 D58 1.23768 -0.00005 0.00000 -0.01485 -0.01486 1.22283 D59 -2.93474 -0.00005 0.00000 -0.01507 -0.01509 -2.94983 D60 -0.91713 -0.00002 0.00000 -0.01577 -0.01575 -0.93288 D61 -0.51641 0.00001 0.00000 -0.01758 -0.01752 -0.53393 D62 1.59435 0.00001 0.00000 -0.01780 -0.01775 1.57659 D63 -2.67123 0.00004 0.00000 -0.01850 -0.01841 -2.68964 D64 3.00776 -0.00007 0.00000 -0.01553 -0.01553 2.99223 D65 -1.16467 -0.00007 0.00000 -0.01575 -0.01576 -1.18043 D66 0.85294 -0.00004 0.00000 -0.01644 -0.01641 0.83653 D67 -0.01696 0.00009 0.00000 0.00664 0.00661 -0.01036 D68 2.96848 -0.00005 0.00000 0.00610 0.00603 2.97451 D69 -2.98948 0.00008 0.00000 0.00473 0.00474 -2.98474 D70 -0.00403 -0.00006 0.00000 0.00419 0.00416 0.00013 D71 1.15006 -0.00008 0.00000 -0.00049 -0.00052 1.14954 D72 -0.58754 -0.00014 0.00000 0.00165 0.00170 -0.58583 D73 2.94986 -0.00001 0.00000 -0.00180 -0.00181 2.94804 D74 -1.83446 0.00007 0.00000 -0.00001 -0.00001 -1.83447 D75 2.71113 0.00001 0.00000 0.00212 0.00222 2.71334 D76 -0.03466 0.00014 0.00000 -0.00133 -0.00130 -0.03597 D77 -1.76164 0.00008 0.00000 0.01216 0.01219 -1.74944 D78 1.21947 -0.00003 0.00000 0.01189 0.01188 1.23134 D79 -1.15484 -0.00009 0.00000 -0.01462 -0.01459 -1.16943 D80 1.00689 -0.00006 0.00000 -0.01453 -0.01452 0.99236 D81 3.02438 -0.00017 0.00000 -0.01676 -0.01673 3.00765 D82 0.60276 0.00005 0.00000 -0.01862 -0.01866 0.58410 D83 2.76449 0.00008 0.00000 -0.01853 -0.01859 2.74590 D84 -1.50120 -0.00003 0.00000 -0.02076 -0.02080 -1.52200 D85 -2.92067 -0.00005 0.00000 -0.01485 -0.01483 -2.93550 D86 -0.75894 -0.00002 0.00000 -0.01476 -0.01476 -0.77370 D87 1.25855 -0.00012 0.00000 -0.01699 -0.01697 1.24158 D88 -0.05910 0.00007 0.00000 0.02484 0.02482 -0.03428 D89 -2.15406 -0.00002 0.00000 0.02493 0.02492 -2.12915 D90 2.09768 -0.00009 0.00000 0.02583 0.02575 2.12343 D91 -2.22381 0.00015 0.00000 0.02645 0.02647 -2.19734 D92 1.96441 0.00007 0.00000 0.02654 0.02656 1.99098 D93 -0.06703 0.00000 0.00000 0.02744 0.02740 -0.03963 D94 2.02765 0.00012 0.00000 0.02634 0.02634 2.05399 D95 -0.06731 0.00003 0.00000 0.02644 0.02644 -0.04087 D96 -2.09875 -0.00004 0.00000 0.02733 0.02727 -2.07148 D97 0.53956 0.00007 0.00000 0.02113 0.02109 0.56065 D98 -1.65427 0.00035 0.00000 0.02089 0.02092 -1.63335 D99 2.56860 0.00024 0.00000 0.02119 0.02118 2.58978 D100 0.42323 -0.00011 0.00000 -0.03190 -0.03197 0.39127 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.050602 0.001800 NO RMS Displacement 0.014476 0.001200 NO Predicted change in Energy=-4.025239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.049913 -7.133686 0.508553 2 8 0 -3.138099 -6.956800 -0.268251 3 8 0 1.012950 -6.790266 1.297915 4 6 0 -0.041557 -6.267152 0.974587 5 6 0 -0.549733 -4.867160 0.937278 6 6 0 -1.866758 -4.920741 0.442112 7 6 0 -2.173100 -6.352063 0.170943 8 6 0 -0.662559 -4.433399 3.046459 9 6 0 -1.447472 -5.527216 3.402748 10 6 0 -2.755859 -5.590536 2.914855 11 6 0 -3.209456 -4.550374 2.108627 12 6 0 -2.727222 -3.162376 2.351568 13 6 0 -1.290408 -3.095000 2.852719 14 1 0 0.417835 -4.436722 3.266384 15 1 0 -1.003875 -6.393222 3.917407 16 1 0 -3.352272 -6.507031 3.041900 17 1 0 -4.160008 -4.649630 1.560024 18 1 0 -2.837676 -2.546764 1.419817 19 1 0 -1.269690 -2.563071 3.844907 20 1 0 -0.670683 -2.478505 2.148278 21 1 0 -3.407989 -2.701242 3.121114 22 1 0 0.145147 -4.029262 0.836125 23 1 0 -2.382245 -4.129152 -0.106974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235002 0.000000 3 O 2.235271 4.439799 0.000000 4 C 1.408848 3.407174 1.220727 0.000000 5 C 2.360324 3.538295 2.504072 1.489836 0.000000 6 C 2.359826 2.503290 3.538395 2.329745 1.408053 7 C 1.409419 1.220583 3.407785 2.279589 2.329704 8 C 3.725932 4.845942 3.379283 2.835656 2.156276 9 C 3.333942 4.286976 3.475527 2.901735 2.705578 10 C 3.328942 3.484961 4.272911 3.404392 3.049767 11 C 3.727917 3.383124 4.847997 3.777427 2.923446 12 C 4.688430 4.629246 5.316075 4.329954 3.106117 13 C 4.675889 5.297916 4.623620 3.892243 2.712576 14 H 4.127171 5.611516 3.125412 2.968813 2.558555 15 H 3.488653 4.732047 3.329709 3.098732 3.378799 16 H 3.480144 3.347426 4.709232 3.910519 3.869475 17 H 4.116894 3.116075 5.604508 4.463267 3.670043 18 H 5.006631 4.731622 5.731447 4.675232 3.294202 19 H 5.663046 6.301895 5.437535 4.844302 3.779083 20 H 4.950074 5.655341 4.706275 4.015868 2.680826 21 H 5.659732 5.447056 6.291969 5.353145 4.198806 22 H 3.342593 4.535398 2.930781 2.249929 1.093236 23 H 3.343831 2.931369 4.536804 3.349572 2.234550 6 7 8 9 10 6 C 0.000000 7 C 1.488644 0.000000 8 C 2.910364 3.772479 0.000000 9 C 3.051062 3.413425 1.392648 0.000000 10 C 2.711749 2.906645 2.395453 1.397829 0.000000 11 C 2.171930 2.841608 2.716596 2.394484 1.392009 12 C 2.734641 3.903367 2.522143 2.887076 2.492804 13 C 3.078398 4.310397 1.490987 2.498575 2.894669 14 H 3.664717 4.468023 1.102556 2.164981 3.395172 15 H 3.871749 3.924891 2.171625 1.100736 2.172295 16 H 3.388505 3.107548 3.396252 2.172213 1.100823 17 H 2.565584 2.962369 3.806363 3.394649 2.166220 18 H 2.744878 4.059760 3.307036 3.840283 3.392106 19 H 4.182596 5.354495 2.122323 3.002211 3.498463 20 H 3.210314 4.601256 2.151373 3.386995 3.823655 21 H 3.805078 4.853551 3.247049 3.450953 2.969148 22 H 2.235563 3.348453 2.387738 3.371625 3.895450 23 H 1.092627 2.249958 3.604723 3.891854 3.377378 11 12 13 14 15 11 C 0.000000 12 C 1.489331 0.000000 13 C 2.520819 1.523196 0.000000 14 H 3.809273 3.514574 2.211206 0.000000 15 H 3.395933 3.982479 3.477632 2.504592 0.000000 16 H 2.172533 3.471881 3.991118 4.307004 2.508871 17 H 1.101983 2.211637 3.510347 4.890158 4.307963 18 H 2.151077 1.122202 2.178947 4.192864 4.939233 19 H 3.275169 2.171090 1.125973 2.587083 3.840048 20 H 3.277130 2.176777 1.122659 2.503927 4.308810 21 H 2.117507 1.126184 2.170537 4.203561 4.477116 22 H 3.625490 3.361333 2.645811 2.479222 4.050044 23 H 2.402206 2.664224 3.319843 4.394837 4.818875 16 17 18 19 20 16 H 0.000000 17 H 2.509648 0.000000 18 H 4.310415 2.488024 0.000000 19 H 4.531754 4.234189 2.887890 0.000000 20 H 4.921230 4.151532 2.287175 1.801252 0.000000 21 H 3.807021 2.607442 1.800981 2.261701 2.913566 22 H 4.820448 4.409449 3.381676 3.633765 2.189103 23 H 4.063332 2.492031 2.245542 4.394058 3.277230 21 22 23 21 H 0.000000 22 H 4.428272 0.000000 23 H 3.675817 2.699467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.161804 0.007434 0.215219 2 8 0 -1.946456 2.226086 0.052619 3 8 0 -1.959638 -2.213673 0.066060 4 6 0 -1.474341 -1.135666 -0.238179 5 6 0 -0.280989 -0.705797 -1.019675 6 6 0 -0.276378 0.702246 -1.022190 7 6 0 -1.466771 1.143900 -0.245038 8 6 0 1.302819 -1.361355 0.288500 9 6 0 0.857685 -0.707347 1.434622 10 6 0 0.856759 0.690465 1.441435 11 6 0 1.312767 1.355164 0.306568 12 6 0 2.408842 0.760806 -0.507965 13 6 0 2.388174 -0.761922 -0.539586 14 1 0 1.154714 -2.448827 0.183158 15 1 0 0.370918 -1.267258 2.247749 16 1 0 0.369250 1.241582 2.260225 17 1 0 1.158584 2.441292 0.202075 18 1 0 2.376207 1.166600 -1.553721 19 1 0 3.369106 -1.152979 -0.148868 20 1 0 2.303328 -1.118934 -1.600580 21 1 0 3.383177 1.106999 -0.061745 22 1 0 0.135628 -1.354820 -1.794506 23 1 0 0.150873 1.344603 -1.795927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569535 0.8557518 0.6496118 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4220810949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004552 -0.000380 0.001870 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514538465682E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000037694 0.000083116 0.000200130 2 8 0.000101957 0.000070194 0.000035474 3 8 -0.000454833 0.000209036 -0.000158345 4 6 0.000109942 -0.000235682 -0.000017452 5 6 0.000083225 -0.000491632 -0.000863829 6 6 0.000510606 0.000168330 -0.000220217 7 6 0.000068086 -0.000185982 0.000213322 8 6 -0.000346490 0.000291317 0.000732751 9 6 0.000058129 -0.000002038 0.000011420 10 6 -0.000306248 -0.000170728 0.000704055 11 6 0.000218158 -0.000785580 -0.000201657 12 6 0.000236076 0.000529075 0.000051285 13 6 -0.000196572 0.000151289 0.000111205 14 1 -0.000058338 0.000002290 -0.000083215 15 1 -0.000039486 -0.000022614 -0.000142980 16 1 0.000244787 -0.000019192 -0.000398103 17 1 -0.000222259 -0.000028724 0.000113490 18 1 0.000144719 0.000079614 -0.000096510 19 1 -0.000146092 -0.000085895 -0.000046318 20 1 0.000092360 0.000268477 0.000319071 21 1 0.000018806 0.000176953 0.000054147 22 1 0.000036882 -0.000133326 -0.000410972 23 1 -0.000115723 0.000131699 0.000093247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863829 RMS 0.000272771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780560 RMS 0.000122833 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 35 36 37 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 --- -0.05471 0.00094 0.00366 0.00794 0.01134 Eigenvalues --- 0.01844 0.01946 0.02144 0.02497 0.02766 Eigenvalues --- 0.03012 0.03184 0.03265 0.03562 0.03793 Eigenvalues --- 0.04112 0.04686 0.05003 0.05360 0.05740 Eigenvalues --- 0.06254 0.06492 0.07021 0.07165 0.07455 Eigenvalues --- 0.07911 0.08294 0.08816 0.10201 0.10414 Eigenvalues --- 0.10867 0.11839 0.13876 0.14185 0.15096 Eigenvalues --- 0.15951 0.18442 0.18810 0.21458 0.25032 Eigenvalues --- 0.25256 0.27832 0.28928 0.29924 0.30872 Eigenvalues --- 0.31298 0.31370 0.31566 0.31959 0.32665 Eigenvalues --- 0.32754 0.32765 0.33030 0.34087 0.34494 Eigenvalues --- 0.35928 0.41602 0.43307 0.48766 0.51974 Eigenvalues --- 0.61629 0.96490 1.016361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D19 R6 D55 1 0.48006 0.47955 0.14777 -0.14108 -0.13423 D61 D14 R12 D72 D18 1 0.13002 -0.12858 0.12791 0.12643 0.12521 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00278 -0.02091 0.00050 -0.05471 2 R2 0.00240 -0.01746 0.00013 0.00094 3 R3 0.00023 -0.01913 0.00006 0.00366 4 R4 0.00021 -0.02027 0.00006 0.00794 5 R5 0.00523 -0.01811 0.00005 0.01134 6 R6 0.06881 -0.14108 -0.00003 0.01844 7 R7 -0.16521 0.47955 0.00003 0.01946 8 R8 0.01266 -0.00472 0.00010 0.02144 9 R9 0.01106 -0.02232 0.00006 0.02497 10 R10 -0.18010 0.48006 -0.00018 0.02766 11 R11 0.01217 -0.00902 -0.00012 0.03012 12 R12 0.43587 0.12791 0.00005 0.03184 13 R13 0.04792 -0.10984 0.00002 0.03265 14 R14 0.01471 -0.01346 0.00003 0.03562 15 R15 0.00677 -0.00366 0.00004 0.03793 16 R16 -0.03697 0.06618 0.00005 0.04112 17 R17 -0.00281 0.00139 0.00034 0.04686 18 R18 0.04492 -0.09609 0.00003 0.05003 19 R19 -0.01005 0.00156 0.00009 0.05360 20 R20 0.02042 -0.00880 -0.00011 0.05740 21 R21 0.00693 -0.00371 -0.00019 0.06254 22 R22 0.00301 -0.00171 0.00018 0.06492 23 R23 -0.00140 0.00062 -0.00031 0.07021 24 R24 -0.00284 -0.00025 0.00002 0.07165 25 R25 -0.00240 0.00305 0.00000 0.07455 26 R26 -0.00865 -0.00759 0.00040 0.07911 27 R27 0.27056 0.07694 -0.00006 0.08294 28 A1 0.01190 -0.02161 -0.00020 0.08816 29 A2 -0.00003 -0.00200 0.00013 0.10201 30 A3 0.00364 -0.00529 -0.00013 0.10414 31 A4 -0.00369 0.00727 0.00027 0.10867 32 A5 -0.00763 0.01555 -0.00002 0.11839 33 A6 0.07095 -0.03779 0.00014 0.13876 34 A7 -0.02258 0.03039 0.00000 0.14185 35 A8 -0.00126 -0.01871 -0.00033 0.15096 36 A9 -0.05165 0.02845 -0.00018 0.15951 37 A10 0.09133 -0.08691 -0.00003 0.18442 38 A11 -0.01124 0.01713 0.00002 0.18810 39 A12 -0.00681 0.00161 -0.00013 0.21458 40 A13 -0.04817 0.01865 0.00004 0.25032 41 A14 0.08243 0.01296 -0.00007 0.25256 42 A15 -0.02652 0.00783 -0.00037 0.27832 43 A16 0.09597 -0.09476 0.00034 0.28928 44 A17 -0.00152 -0.00337 0.00004 0.29924 45 A18 0.00336 -0.00533 -0.00005 0.30872 46 A19 0.06076 0.04156 -0.00014 0.31298 47 A20 -0.00185 0.00837 -0.00024 0.31370 48 A21 0.05494 0.00144 -0.00017 0.31566 49 A22 -0.10466 -0.00352 0.00045 0.31959 50 A23 0.06931 -0.06055 -0.00022 0.32665 51 A24 0.06807 -0.03998 0.00013 0.32754 52 A25 0.01782 -0.05998 0.00035 0.32765 53 A26 -0.04396 0.01884 0.00014 0.33030 54 A27 -0.01512 0.02929 -0.00017 0.34087 55 A28 -0.00131 0.01399 -0.00025 0.34494 56 A29 -0.01895 0.02760 -0.00027 0.35928 57 A30 -0.00408 0.00834 -0.00022 0.41602 58 A31 0.02632 -0.03746 0.00042 0.43307 59 A32 -0.01298 0.02116 0.00021 0.48766 60 A33 0.02809 -0.05529 -0.00026 0.51974 61 A34 -0.01281 0.03691 0.00010 0.61629 62 A35 0.07951 -0.08496 -0.00032 0.96490 63 A36 0.05430 -0.02152 -0.00046 1.01636 64 A37 0.02201 -0.05663 0.000001000.00000 65 A38 -0.04149 0.02346 0.000001000.00000 66 A39 -0.01659 0.01325 0.000001000.00000 67 A40 -0.00171 0.02602 0.000001000.00000 68 A41 -0.01776 0.01069 0.000001000.00000 69 A42 -0.00308 0.01424 0.000001000.00000 70 A43 0.01033 -0.00955 0.000001000.00000 71 A44 0.00454 -0.00574 0.000001000.00000 72 A45 0.00341 -0.00266 0.000001000.00000 73 A46 0.00415 -0.00852 0.000001000.00000 74 A47 -0.01426 0.02486 0.000001000.00000 75 A48 0.00549 -0.02185 0.000001000.00000 76 A49 -0.00688 0.01866 0.000001000.00000 77 A50 0.00423 -0.01154 0.000001000.00000 78 A51 0.00951 -0.00141 0.000001000.00000 79 A52 0.00299 -0.01181 0.000001000.00000 80 A53 -0.06595 0.04708 0.000001000.00000 81 A54 -0.04026 0.03557 0.000001000.00000 82 A55 -0.06270 0.07477 0.000001000.00000 83 D1 -0.00175 -0.10085 0.000001000.00000 84 D2 -0.00976 -0.10214 0.000001000.00000 85 D3 0.00281 0.04769 0.000001000.00000 86 D4 0.00428 0.07990 0.000001000.00000 87 D5 0.09408 0.06961 0.000001000.00000 88 D6 0.01174 0.08607 0.000001000.00000 89 D7 0.03667 0.05530 0.000001000.00000 90 D8 0.18208 -0.06316 0.000001000.00000 91 D9 0.00165 0.08435 0.000001000.00000 92 D10 0.02659 0.05358 0.000001000.00000 93 D11 0.17200 -0.06488 0.000001000.00000 94 D12 -0.00873 -0.03568 0.000001000.00000 95 D13 0.07670 -0.01312 0.000001000.00000 96 D14 0.17578 -0.12858 0.000001000.00000 97 D15 -0.08510 0.00820 0.000001000.00000 98 D16 0.00034 0.03076 0.000001000.00000 99 D17 0.09941 -0.08470 0.000001000.00000 100 D18 -0.18094 0.12521 0.000001000.00000 101 D19 -0.09551 0.14777 0.000001000.00000 102 D20 0.00357 0.03231 0.000001000.00000 103 D21 -0.03346 -0.01339 0.000001000.00000 104 D22 -0.01268 -0.01526 0.000001000.00000 105 D23 -0.02793 -0.01192 0.000001000.00000 106 D24 -0.01274 -0.01814 0.000001000.00000 107 D25 0.00804 -0.02000 0.000001000.00000 108 D26 -0.00721 -0.01666 0.000001000.00000 109 D27 -0.03374 -0.02441 0.000001000.00000 110 D28 -0.01296 -0.02627 0.000001000.00000 111 D29 -0.02821 -0.02293 0.000001000.00000 112 D30 -0.06188 0.11878 0.000001000.00000 113 D31 0.12899 -0.05777 0.000001000.00000 114 D32 0.00303 -0.02573 0.000001000.00000 115 D33 0.00488 0.01511 0.000001000.00000 116 D34 0.03134 0.01719 0.000001000.00000 117 D35 -0.01921 -0.03816 0.000001000.00000 118 D36 -0.01736 0.00268 0.000001000.00000 119 D37 -0.17654 0.06427 0.000001000.00000 120 D38 -0.17469 0.10511 0.000001000.00000 121 D39 -0.14824 0.10719 0.000001000.00000 122 D40 0.01651 -0.03601 0.000001000.00000 123 D41 -0.00247 -0.03026 0.000001000.00000 124 D42 0.01022 -0.01733 0.000001000.00000 125 D43 0.03598 -0.01137 0.000001000.00000 126 D44 0.01700 -0.00562 0.000001000.00000 127 D45 0.02969 0.00731 0.000001000.00000 128 D46 0.03324 -0.02056 0.000001000.00000 129 D47 0.01426 -0.01481 0.000001000.00000 130 D48 0.02695 -0.00188 0.000001000.00000 131 D49 -0.05608 0.06633 0.000001000.00000 132 D50 -0.05199 0.06449 0.000001000.00000 133 D51 -0.05344 0.07291 0.000001000.00000 134 D52 0.03022 -0.04081 0.000001000.00000 135 D53 0.05491 -0.05463 0.000001000.00000 136 D54 0.14270 -0.12041 0.000001000.00000 137 D55 0.16738 -0.13423 0.000001000.00000 138 D56 -0.03000 0.06010 0.000001000.00000 139 D57 -0.00531 0.04628 0.000001000.00000 140 D58 -0.04972 0.03854 0.000001000.00000 141 D59 -0.04955 0.02441 0.000001000.00000 142 D60 -0.04657 0.00808 0.000001000.00000 143 D61 -0.16372 0.13002 0.000001000.00000 144 D62 -0.16355 0.11589 0.000001000.00000 145 D63 -0.16058 0.09955 0.000001000.00000 146 D64 0.00534 -0.04733 0.000001000.00000 147 D65 0.00551 -0.06146 0.000001000.00000 148 D66 0.00848 -0.07779 0.000001000.00000 149 D67 0.01616 -0.01230 0.000001000.00000 150 D68 0.03133 0.01107 0.000001000.00000 151 D69 -0.00543 -0.00306 0.000001000.00000 152 D70 0.00975 0.02031 0.000001000.00000 153 D71 -0.04388 0.05532 0.000001000.00000 154 D72 -0.14628 0.12643 0.000001000.00000 155 D73 0.02749 -0.06128 0.000001000.00000 156 D74 -0.06297 0.04046 0.000001000.00000 157 D75 -0.16536 0.11156 0.000001000.00000 158 D76 0.00841 -0.07614 0.000001000.00000 159 D77 -0.05335 0.06037 0.000001000.00000 160 D78 -0.03767 0.08262 0.000001000.00000 161 D79 -0.00609 -0.00268 0.000001000.00000 162 D80 -0.01554 0.00861 0.000001000.00000 163 D81 -0.00650 0.00063 0.000001000.00000 164 D82 0.11123 -0.11025 0.000001000.00000 165 D83 0.10178 -0.09896 0.000001000.00000 166 D84 0.11083 -0.10694 0.000001000.00000 167 D85 -0.05904 0.06784 0.000001000.00000 168 D86 -0.06849 0.07913 0.000001000.00000 169 D87 -0.05945 0.07115 0.000001000.00000 170 D88 0.03689 -0.01549 0.000001000.00000 171 D89 0.03625 0.00419 0.000001000.00000 172 D90 0.02485 0.02582 0.000001000.00000 173 D91 0.05044 -0.03760 0.000001000.00000 174 D92 0.04980 -0.01792 0.000001000.00000 175 D93 0.03840 0.00370 0.000001000.00000 176 D94 0.04089 -0.02254 0.000001000.00000 177 D95 0.04025 -0.00287 0.000001000.00000 178 D96 0.02885 0.01876 0.000001000.00000 179 D97 0.02142 0.05442 0.000001000.00000 180 D98 0.03775 0.01054 0.000001000.00000 181 D99 0.02604 0.03163 0.000001000.00000 182 D100 -0.13013 0.03550 0.000001000.00000 RFO step: Lambda0=4.518129234D-06 Lambda=-3.64610493D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01093949 RMS(Int)= 0.00008837 Iteration 2 RMS(Cart)= 0.00010175 RMS(Int)= 0.00003074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66234 -0.00024 0.00000 -0.00050 -0.00050 2.66184 R2 2.66342 -0.00020 0.00000 -0.00026 -0.00026 2.66316 R3 2.30657 -0.00013 0.00000 0.00017 0.00017 2.30674 R4 2.30684 -0.00052 0.00000 -0.00056 -0.00056 2.30628 R5 2.81538 -0.00008 0.00000 -0.00103 -0.00103 2.81435 R6 2.66083 -0.00034 0.00000 0.00067 0.00062 2.66146 R7 4.07477 0.00068 0.00000 -0.00211 -0.00216 4.07261 R8 2.06592 0.00009 0.00000 0.00007 0.00007 2.06598 R9 2.81313 0.00008 0.00000 0.00088 0.00086 2.81399 R10 4.10435 0.00017 0.00000 -0.00502 -0.00508 4.09927 R11 2.06477 0.00010 0.00000 0.00050 0.00050 2.06527 R12 5.87242 -0.00008 0.00000 0.01199 0.01205 5.88446 R13 2.63172 0.00004 0.00000 0.00120 0.00120 2.63293 R14 2.81756 0.00000 0.00000 -0.00065 -0.00069 2.81686 R15 2.08353 -0.00007 0.00000 -0.00054 -0.00054 2.08299 R16 2.64151 -0.00015 0.00000 -0.00146 -0.00143 2.64008 R17 2.08009 -0.00006 0.00000 -0.00039 -0.00039 2.07970 R18 2.63052 0.00013 0.00000 0.00173 0.00172 2.63224 R19 2.08025 -0.00017 0.00000 0.00004 0.00004 2.08029 R20 2.81443 0.00078 0.00000 0.00388 0.00389 2.81832 R21 2.08245 0.00014 0.00000 0.00072 0.00072 2.08316 R22 2.87842 -0.00026 0.00000 -0.00129 -0.00128 2.87714 R23 2.12066 0.00011 0.00000 0.00087 0.00087 2.12152 R24 2.12818 0.00010 0.00000 0.00037 0.00037 2.12855 R25 2.12778 -0.00008 0.00000 -0.00050 -0.00050 2.12728 R26 2.12152 0.00012 0.00000 -0.00019 -0.00017 2.12135 R27 4.13681 0.00046 0.00000 0.01369 0.01375 4.15055 A1 1.88443 -0.00009 0.00000 -0.00007 -0.00008 1.88435 A2 2.02898 -0.00008 0.00000 -0.00022 -0.00022 2.02876 A3 1.90240 0.00011 0.00000 0.00062 0.00061 1.90301 A4 2.35176 -0.00003 0.00000 -0.00043 -0.00043 2.35134 A5 1.86721 -0.00002 0.00000 -0.00008 -0.00008 1.86714 A6 1.75421 0.00005 0.00000 -0.00404 -0.00401 1.75019 A7 2.10102 0.00005 0.00000 0.00153 0.00157 2.10259 A8 1.87832 -0.00012 0.00000 0.00179 0.00176 1.88008 A9 2.20328 -0.00001 0.00000 -0.00101 -0.00103 2.20225 A10 1.54038 0.00003 0.00000 0.00108 0.00107 1.54145 A11 1.86829 -0.00004 0.00000 -0.00042 -0.00041 1.86788 A12 1.87750 0.00008 0.00000 -0.00220 -0.00223 1.87527 A13 2.20240 0.00001 0.00000 -0.00004 -0.00004 2.20236 A14 1.74824 -0.00010 0.00000 0.00598 0.00598 1.75422 A15 2.10361 0.00005 0.00000 -0.00159 -0.00159 2.10202 A16 1.54119 -0.00002 0.00000 0.00066 0.00067 1.54185 A17 2.02804 -0.00003 0.00000 0.00006 0.00007 2.02811 A18 1.90243 0.00004 0.00000 -0.00008 -0.00008 1.90235 A19 1.62426 0.00000 0.00000 0.00764 0.00765 1.63191 A20 2.35267 -0.00001 0.00000 0.00000 0.00000 2.35267 A21 1.57852 -0.00008 0.00000 -0.00195 -0.00193 1.57659 A22 1.52853 0.00008 0.00000 -0.00297 -0.00301 1.52552 A23 1.69284 -0.00006 0.00000 0.00306 0.00308 1.69592 A24 1.64637 0.00004 0.00000 0.00307 0.00300 1.64938 A25 1.71452 -0.00003 0.00000 -0.00009 -0.00007 1.71446 A26 2.09549 0.00016 0.00000 -0.00168 -0.00170 2.09379 A27 2.09311 -0.00007 0.00000 -0.00056 -0.00056 2.09255 A28 2.02780 -0.00007 0.00000 -0.00012 -0.00011 2.02769 A29 2.06443 0.00007 0.00000 -0.00050 -0.00054 2.06390 A30 2.10646 0.00002 0.00000 0.00039 0.00041 2.10687 A31 2.09991 -0.00009 0.00000 0.00013 0.00015 2.10006 A32 2.06385 -0.00014 0.00000 -0.00091 -0.00093 2.06292 A33 2.09966 0.00010 0.00000 0.00148 0.00151 2.10117 A34 2.10879 0.00003 0.00000 -0.00064 -0.00065 2.10814 A35 1.68659 0.00009 0.00000 0.00206 0.00206 1.68865 A36 1.65481 -0.00004 0.00000 -0.00258 -0.00263 1.65218 A37 1.70713 -0.00001 0.00000 0.00384 0.00385 1.71098 A38 2.09025 0.00005 0.00000 0.00191 0.00191 2.09216 A39 2.09684 -0.00006 0.00000 -0.00170 -0.00171 2.09512 A40 2.03135 0.00000 0.00000 -0.00148 -0.00146 2.02989 A41 1.98266 -0.00014 0.00000 -0.00015 -0.00025 1.98241 A42 1.92191 0.00010 0.00000 0.00069 0.00070 1.92261 A43 1.87270 0.00014 0.00000 0.00255 0.00261 1.87531 A44 1.91958 -0.00002 0.00000 -0.00131 -0.00126 1.91832 A45 1.90421 -0.00006 0.00000 -0.00133 -0.00131 1.90290 A46 1.85796 -0.00002 0.00000 -0.00041 -0.00043 1.85753 A47 1.98260 0.00002 0.00000 -0.00075 -0.00082 1.98177 A48 1.87740 0.00001 0.00000 -0.00073 -0.00069 1.87671 A49 1.91986 -0.00003 0.00000 0.00001 -0.00003 1.91984 A50 1.90517 -0.00004 0.00000 -0.00096 -0.00095 1.90421 A51 1.91617 -0.00001 0.00000 0.00113 0.00120 1.91737 A52 1.85807 0.00005 0.00000 0.00138 0.00139 1.85946 A53 1.20925 0.00009 0.00000 -0.00296 -0.00299 1.20626 A54 1.76484 0.00009 0.00000 -0.00981 -0.00993 1.75490 A55 1.82410 0.00001 0.00000 0.01017 0.01001 1.83411 D1 -3.12836 -0.00002 0.00000 0.00766 0.00765 -3.12071 D2 0.00445 0.00002 0.00000 0.00501 0.00502 0.00947 D3 3.12752 -0.00002 0.00000 -0.00402 -0.00401 3.12351 D4 -0.00545 -0.00002 0.00000 -0.00295 -0.00294 -0.00839 D5 -1.54991 -0.00011 0.00000 -0.00242 -0.00237 -1.55229 D6 -0.00169 -0.00001 0.00000 -0.00524 -0.00526 -0.00695 D7 1.95733 -0.00014 0.00000 -0.00494 -0.00498 1.95236 D8 -2.68211 -0.00006 0.00000 -0.00574 -0.00577 -2.68788 D9 3.12881 0.00004 0.00000 -0.00858 -0.00857 3.12024 D10 -1.19534 -0.00008 0.00000 -0.00828 -0.00830 -1.20364 D11 0.44840 0.00000 0.00000 -0.00909 -0.00909 0.43931 D12 -0.00160 0.00000 0.00000 0.00330 0.00332 0.00173 D13 1.86421 -0.00010 0.00000 0.00896 0.00897 1.87319 D14 -2.65374 -0.00005 0.00000 0.00804 0.00803 -2.64571 D15 -1.87403 0.00001 0.00000 0.00714 0.00715 -1.86688 D16 -0.00822 -0.00009 0.00000 0.01280 0.01280 0.00458 D17 1.75701 -0.00004 0.00000 0.01188 0.01187 1.76887 D18 2.64392 0.00007 0.00000 0.00473 0.00479 2.64871 D19 -1.77345 -0.00003 0.00000 0.01039 0.01044 -1.76301 D20 -0.00822 0.00002 0.00000 0.00947 0.00950 0.00128 D21 -0.94147 0.00014 0.00000 -0.01007 -0.01007 -0.95154 D22 -3.05378 -0.00003 0.00000 -0.00944 -0.00942 -3.06320 D23 1.18276 0.00004 0.00000 -0.00992 -0.00991 1.17285 D24 1.00899 0.00009 0.00000 -0.01125 -0.01126 0.99774 D25 -1.10332 -0.00007 0.00000 -0.01061 -0.01060 -1.11392 D26 3.13322 0.00000 0.00000 -0.01110 -0.01109 3.12213 D27 -3.04623 0.00007 0.00000 -0.01155 -0.01158 -3.05782 D28 1.12464 -0.00009 0.00000 -0.01091 -0.01093 1.11371 D29 -0.92200 -0.00002 0.00000 -0.01139 -0.01142 -0.93342 D30 -2.46474 0.00011 0.00000 0.01805 0.01812 -2.44662 D31 1.23271 0.00006 0.00000 0.01698 0.01702 1.24973 D32 0.00439 0.00001 0.00000 -0.00035 -0.00037 0.00403 D33 -3.12629 0.00002 0.00000 0.00101 0.00099 -3.12531 D34 1.61720 0.00004 0.00000 0.00672 0.00670 1.62391 D35 -1.95167 -0.00002 0.00000 -0.00023 -0.00022 -1.95189 D36 1.20083 -0.00002 0.00000 0.00113 0.00113 1.20196 D37 2.68983 0.00005 0.00000 -0.00427 -0.00426 2.68557 D38 -0.44086 0.00005 0.00000 -0.00291 -0.00291 -0.44376 D39 -1.98054 0.00008 0.00000 0.00280 0.00281 -1.97773 D40 -0.99588 0.00001 0.00000 -0.01070 -0.01070 -1.00658 D41 1.11164 0.00007 0.00000 -0.00888 -0.00890 1.10274 D42 -3.12079 0.00005 0.00000 -0.01027 -0.01028 -3.13107 D43 0.95304 -0.00005 0.00000 -0.00939 -0.00940 0.94363 D44 3.06055 0.00001 0.00000 -0.00758 -0.00760 3.05295 D45 -1.17187 -0.00001 0.00000 -0.00897 -0.00898 -1.18085 D46 3.06015 -0.00001 0.00000 -0.01045 -0.01045 3.04971 D47 -1.11552 0.00005 0.00000 -0.00864 -0.00864 -1.12416 D48 0.93524 0.00003 0.00000 -0.01003 -0.01003 0.92522 D49 1.65279 0.00006 0.00000 -0.01086 -0.01087 1.64192 D50 -2.60118 0.00003 0.00000 -0.01065 -0.01065 -2.61183 D51 -0.24805 0.00002 0.00000 -0.01045 -0.01044 -0.25849 D52 -1.14725 -0.00005 0.00000 0.00003 0.00005 -1.14720 D53 1.82647 -0.00009 0.00000 0.00015 0.00018 1.82665 D54 0.58311 0.00000 0.00000 0.00512 0.00508 0.58818 D55 -2.72635 -0.00004 0.00000 0.00525 0.00520 -2.72115 D56 -2.95744 0.00004 0.00000 -0.00163 -0.00164 -2.95908 D57 0.01628 -0.00001 0.00000 -0.00150 -0.00151 0.01477 D58 1.22283 -0.00001 0.00000 -0.01629 -0.01629 1.20653 D59 -2.94983 -0.00004 0.00000 -0.01847 -0.01849 -2.96832 D60 -0.93288 0.00001 0.00000 -0.01723 -0.01724 -0.95012 D61 -0.53393 0.00000 0.00000 -0.02141 -0.02138 -0.55532 D62 1.57659 -0.00003 0.00000 -0.02359 -0.02358 1.55301 D63 -2.68964 0.00002 0.00000 -0.02236 -0.02234 -2.71197 D64 2.99223 -0.00003 0.00000 -0.01482 -0.01483 2.97740 D65 -1.18043 -0.00006 0.00000 -0.01701 -0.01703 -1.19746 D66 0.83653 -0.00001 0.00000 -0.01577 -0.01578 0.82074 D67 -0.01036 0.00007 0.00000 0.00634 0.00632 -0.00403 D68 2.97451 -0.00005 0.00000 0.00577 0.00575 2.98025 D69 -2.98474 0.00010 0.00000 0.00619 0.00618 -2.97856 D70 0.00013 -0.00002 0.00000 0.00562 0.00560 0.00573 D71 1.14954 0.00001 0.00000 -0.00210 -0.00211 1.14743 D72 -0.58583 0.00000 0.00000 -0.00072 -0.00067 -0.58650 D73 2.94804 0.00004 0.00000 0.00330 0.00330 2.95134 D74 -1.83447 0.00013 0.00000 -0.00173 -0.00173 -1.83620 D75 2.71334 0.00011 0.00000 -0.00035 -0.00029 2.71305 D76 -0.03597 0.00016 0.00000 0.00367 0.00368 -0.03229 D77 -1.74944 0.00003 0.00000 0.00499 0.00498 -1.74446 D78 1.23134 -0.00012 0.00000 0.00439 0.00437 1.23571 D79 -1.16943 -0.00009 0.00000 -0.01706 -0.01707 -1.18649 D80 0.99236 -0.00014 0.00000 -0.01835 -0.01837 0.97400 D81 3.00765 -0.00002 0.00000 -0.01707 -0.01707 2.99058 D82 0.58410 0.00000 0.00000 -0.01583 -0.01587 0.56824 D83 2.74590 -0.00005 0.00000 -0.01713 -0.01717 2.72873 D84 -1.52200 0.00006 0.00000 -0.01584 -0.01587 -1.53787 D85 -2.93550 -0.00006 0.00000 -0.01979 -0.01978 -2.95528 D86 -0.77370 -0.00011 0.00000 -0.02108 -0.02109 -0.79479 D87 1.24158 0.00000 0.00000 -0.01980 -0.01979 1.22180 D88 -0.03428 0.00002 0.00000 0.02510 0.02508 -0.00920 D89 -2.12915 0.00002 0.00000 0.02719 0.02717 -2.10198 D90 2.12343 -0.00001 0.00000 0.02544 0.02537 2.14880 D91 -2.19734 0.00000 0.00000 0.02531 0.02532 -2.17202 D92 1.99098 0.00000 0.00000 0.02739 0.02740 2.01838 D93 -0.03963 -0.00004 0.00000 0.02564 0.02560 -0.01402 D94 2.05399 0.00007 0.00000 0.02732 0.02731 2.08130 D95 -0.04087 0.00007 0.00000 0.02940 0.02939 -0.01148 D96 -2.07148 0.00003 0.00000 0.02765 0.02759 -2.04388 D97 0.56065 0.00011 0.00000 0.01882 0.01874 0.57939 D98 -1.63335 0.00011 0.00000 0.01897 0.01896 -1.61438 D99 2.58978 0.00013 0.00000 0.01873 0.01868 2.60846 D100 0.39127 -0.00017 0.00000 -0.02851 -0.02852 0.36275 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.048519 0.001800 NO RMS Displacement 0.010945 0.001200 NO Predicted change in Energy=-1.625996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.042511 -7.133502 0.512687 2 8 0 -3.133566 -6.973096 -0.259975 3 8 0 1.023849 -6.772490 1.283069 4 6 0 -0.037697 -6.258423 0.969524 5 6 0 -0.556078 -4.862718 0.933818 6 6 0 -1.874255 -4.926034 0.441937 7 6 0 -2.171799 -6.360634 0.175843 8 6 0 -0.663031 -4.438124 3.044002 9 6 0 -1.450252 -5.530693 3.401521 10 6 0 -2.759886 -5.588473 2.918477 11 6 0 -3.209408 -4.547677 2.109217 12 6 0 -2.719153 -3.158946 2.344408 13 6 0 -1.288651 -3.097439 2.862039 14 1 0 0.417579 -4.445029 3.261334 15 1 0 -1.007816 -6.398957 3.912925 16 1 0 -3.362150 -6.500543 3.049865 17 1 0 -4.164248 -4.643322 1.566689 18 1 0 -2.812239 -2.551498 1.404879 19 1 0 -1.280681 -2.581026 3.862277 20 1 0 -0.660759 -2.470977 2.173953 21 1 0 -3.404259 -2.682526 3.100966 22 1 0 0.131082 -4.018566 0.831555 23 1 0 -2.394714 -4.140677 -0.111914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235005 0.000000 3 O 2.234650 4.439069 0.000000 4 C 1.408586 3.406879 1.220433 0.000000 5 C 2.360175 3.538683 2.503073 1.489290 0.000000 6 C 2.360025 2.503799 3.537783 2.329496 1.408384 7 C 1.409284 1.220673 3.407014 2.279203 2.329985 8 C 3.717072 4.842096 3.375754 2.829839 2.155132 9 C 3.328755 4.280260 3.485839 2.905083 2.708374 10 C 3.335313 3.487030 4.288719 3.414317 3.053254 11 C 3.732404 3.391384 4.853121 3.779590 2.919070 12 C 4.686515 4.637057 5.309822 4.322877 3.093783 13 C 4.676521 5.307674 4.620260 3.890799 2.714942 14 H 4.112762 5.603693 3.114189 2.957713 2.557304 15 H 3.478847 4.718214 3.344149 3.102336 3.382184 16 H 3.495516 3.351209 4.736298 3.929176 3.877391 17 H 4.130031 3.134781 5.615171 4.471418 3.669816 18 H 4.992264 4.735559 5.705014 4.650689 3.264031 19 H 5.656989 6.302098 5.434294 4.841103 3.782465 20 H 4.964341 5.684000 4.704741 4.022885 2.696167 21 H 5.664648 5.456940 6.296087 5.353861 4.190693 22 H 3.343924 4.536366 2.930017 2.250440 1.093271 23 H 3.342990 2.930942 4.534203 3.348117 2.235058 6 7 8 9 10 6 C 0.000000 7 C 1.489099 0.000000 8 C 2.911333 3.768125 0.000000 9 C 3.050332 3.407995 1.393285 0.000000 10 C 2.712272 2.909316 2.394965 1.397072 0.000000 11 C 2.169242 2.846293 2.714748 2.393951 1.392921 12 C 2.730540 3.905519 2.520588 2.890118 2.496762 13 C 3.089269 4.317875 1.490620 2.497576 2.893609 14 H 3.665087 4.460345 1.102271 2.164974 3.394305 15 H 3.868846 3.914346 2.172272 1.100529 2.171534 16 H 3.390310 3.113923 3.396888 2.172469 1.100843 17 H 2.566917 2.975477 3.805664 3.394085 2.166304 18 H 2.728643 4.053419 3.296237 3.836299 3.393661 19 H 4.189286 5.354375 2.121292 2.990249 3.481889 20 H 3.240332 4.626567 2.150967 3.389998 3.831375 21 H 3.800615 4.858373 3.255719 3.467065 2.982122 22 H 2.235324 3.349404 2.387796 3.375184 3.895837 23 H 1.092893 2.249601 3.612065 3.894660 3.378274 11 12 13 14 15 11 C 0.000000 12 C 1.491388 0.000000 13 C 2.521753 1.522518 0.000000 14 H 3.806960 3.511958 2.210578 0.000000 15 H 3.395233 3.985799 3.476097 2.504827 0.000000 16 H 2.172978 3.475253 3.989460 4.307692 2.509598 17 H 1.102363 2.212809 3.512371 4.889201 4.306987 18 H 2.153733 1.122662 2.177771 4.178948 4.934488 19 H 3.265108 2.169590 1.125710 2.592244 3.828004 20 H 3.288235 2.177003 1.122571 2.498418 4.309698 21 H 2.121396 1.126378 2.169110 4.211720 4.496007 22 H 3.615419 3.339387 2.643290 2.483501 4.056869 23 H 2.400583 2.665066 3.340078 4.402321 4.818988 16 17 18 19 20 16 H 0.000000 17 H 2.508474 0.000000 18 H 4.313158 2.495965 0.000000 19 H 4.511667 4.223477 2.895747 0.000000 20 H 4.929720 4.166808 2.286225 1.801903 0.000000 21 H 3.818591 2.603135 1.801212 2.258204 2.903602 22 H 4.825327 4.402340 3.338282 3.639351 2.196377 23 H 4.062234 2.490303 2.236175 4.412231 3.319592 21 22 23 21 H 0.000000 22 H 4.408386 0.000000 23 H 3.669875 2.699017 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.160438 0.001786 0.218590 2 8 0 -1.955031 2.221159 0.052943 3 8 0 -1.956472 -2.217903 0.060347 4 6 0 -1.471079 -1.138605 -0.237925 5 6 0 -0.278228 -0.705463 -1.017334 6 6 0 -0.279069 0.702914 -1.021809 7 6 0 -1.470671 1.140592 -0.243388 8 6 0 1.298699 -1.356311 0.299591 9 6 0 0.856741 -0.691890 1.441721 10 6 0 0.863148 0.705163 1.438221 11 6 0 1.315877 1.358378 0.294292 12 6 0 2.405372 0.752996 -0.524705 13 6 0 2.391348 -0.769455 -0.527251 14 1 0 1.146243 -2.443705 0.202993 15 1 0 0.367347 -1.243263 2.258818 16 1 0 0.383710 1.266279 2.255010 17 1 0 1.168935 2.445409 0.184861 18 1 0 2.356621 1.137569 -1.578316 19 1 0 3.368470 -1.147576 -0.115572 20 1 0 2.320768 -1.148372 -1.581578 21 1 0 3.385496 1.110511 -0.100125 22 1 0 0.143942 -1.353052 -1.790407 23 1 0 0.141160 1.345949 -1.799194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569394 0.8550509 0.6494491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3816390778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002277 -0.000238 -0.000515 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514685013615E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 8 -0.000255651 -0.000064249 0.000030994 2 8 0.000268759 0.000202925 0.000188800 3 8 0.000204886 -0.000152456 0.000235836 4 6 0.000025178 -0.000002205 -0.000269119 5 6 0.000154636 -0.000081443 -0.000000007 6 6 -0.000484485 0.000170919 0.000118195 7 6 -0.000098911 -0.000064155 0.000080809 8 6 -0.000090445 -0.000053864 0.000420185 9 6 0.000008806 -0.000070938 -0.000064808 10 6 -0.000367118 0.000333457 0.000323101 11 6 0.000555433 0.000391029 -0.000390251 12 6 -0.000573548 -0.000409947 -0.000176531 13 6 -0.000021762 0.000011807 0.000000766 14 1 0.000184628 -0.000046590 -0.000082810 15 1 0.000049389 -0.000068622 -0.000014657 16 1 0.000289521 0.000016161 -0.000385961 17 1 0.000102507 0.000050594 0.000112441 18 1 -0.000066337 -0.000244038 0.000083839 19 1 0.000034772 0.000106390 0.000117437 20 1 0.000040260 0.000293135 0.000295591 21 1 -0.000041155 -0.000141731 -0.000157112 22 1 0.000082416 -0.000217711 -0.000558515 23 1 -0.000001777 0.000041529 0.000091781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573548 RMS 0.000223163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776377 RMS 0.000108449 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 35 36 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 --- -0.05428 0.00088 0.00367 0.00730 0.01131 Eigenvalues --- 0.01845 0.01949 0.02141 0.02496 0.02773 Eigenvalues --- 0.03015 0.03188 0.03274 0.03563 0.03793 Eigenvalues --- 0.04118 0.04666 0.05006 0.05360 0.05738 Eigenvalues --- 0.06243 0.06490 0.06987 0.07158 0.07444 Eigenvalues --- 0.07872 0.08281 0.08825 0.10203 0.10414 Eigenvalues --- 0.10867 0.11830 0.13868 0.14171 0.15089 Eigenvalues --- 0.15952 0.18448 0.18828 0.21455 0.25030 Eigenvalues --- 0.25249 0.27797 0.28916 0.29962 0.30866 Eigenvalues --- 0.31299 0.31370 0.31567 0.31977 0.32669 Eigenvalues --- 0.32763 0.32787 0.33029 0.34089 0.34499 Eigenvalues --- 0.35929 0.41606 0.43303 0.48802 0.51969 Eigenvalues --- 0.61628 0.96497 1.016261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D19 R6 D55 1 0.48013 0.47834 0.14694 -0.14086 -0.13355 D61 R12 D72 D14 D18 1 0.13135 0.12963 0.12811 -0.12771 0.12492 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00268 -0.02074 -0.00007 -0.05428 2 R2 0.00241 -0.01716 -0.00005 0.00088 3 R3 0.00019 -0.01886 0.00000 0.00367 4 R4 0.00028 -0.02007 -0.00005 0.00730 5 R5 0.00545 -0.01791 0.00002 0.01131 6 R6 0.06916 -0.14086 0.00000 0.01845 7 R7 -0.17025 0.47834 0.00001 0.01949 8 R8 0.01243 -0.00460 0.00001 0.02141 9 R9 0.01103 -0.02234 0.00001 0.02496 10 R10 -0.18493 0.48013 -0.00013 0.02773 11 R11 0.01228 -0.00916 0.00002 0.03015 12 R12 0.43229 0.12963 0.00003 0.03188 13 R13 0.04848 -0.11062 0.00000 0.03274 14 R14 0.01486 -0.01365 -0.00010 0.03563 15 R15 0.00695 -0.00380 -0.00010 0.03793 16 R16 -0.03677 0.06654 0.00015 0.04118 17 R17 -0.00280 0.00132 0.00032 0.04666 18 R18 0.04536 -0.09590 0.00009 0.05006 19 R19 -0.00988 0.00204 0.00008 0.05360 20 R20 0.02050 -0.00954 -0.00017 0.05738 21 R21 0.00693 -0.00359 -0.00003 0.06243 22 R22 0.00339 -0.00161 0.00003 0.06490 23 R23 -0.00154 0.00072 -0.00021 0.06987 24 R24 -0.00294 -0.00040 0.00005 0.07158 25 R25 -0.00237 0.00301 0.00004 0.07444 26 R26 -0.00807 -0.00791 -0.00031 0.07872 27 R27 0.26758 0.07137 0.00018 0.08281 28 A1 0.01196 -0.02136 0.00026 0.08825 29 A2 0.00002 -0.00211 -0.00001 0.10203 30 A3 0.00356 -0.00501 -0.00011 0.10414 31 A4 -0.00368 0.00710 -0.00004 0.10867 32 A5 -0.00751 0.01538 0.00002 0.11830 33 A6 0.07187 -0.03618 0.00027 0.13868 34 A7 -0.02250 0.02981 -0.00017 0.14171 35 A8 -0.00132 -0.01821 -0.00030 0.15089 36 A9 -0.05249 0.02866 -0.00011 0.15952 37 A10 0.09208 -0.08806 0.00003 0.18448 38 A11 -0.01148 0.01755 0.00017 0.18828 39 A12 -0.00606 0.00130 -0.00016 0.21455 40 A13 -0.04878 0.01819 -0.00003 0.25030 41 A14 0.08207 0.01244 0.00024 0.25249 42 A15 -0.02691 0.00820 0.00036 0.27797 43 A16 0.09647 -0.09395 -0.00023 0.28916 44 A17 -0.00162 -0.00340 0.00004 0.29962 45 A18 0.00357 -0.00552 -0.00029 0.30866 46 A19 0.05986 0.04237 0.00011 0.31299 47 A20 -0.00196 0.00856 0.00021 0.31370 48 A21 0.05554 0.00002 0.00027 0.31567 49 A22 -0.10473 -0.00338 -0.00063 0.31977 50 A23 0.06919 -0.06087 0.00023 0.32669 51 A24 0.06781 -0.04088 -0.00042 0.32763 52 A25 0.01914 -0.05937 -0.00016 0.32787 53 A26 -0.04468 0.01949 -0.00006 0.33029 54 A27 -0.01545 0.03017 0.00013 0.34089 55 A28 -0.00162 0.01374 0.00004 0.34499 56 A29 -0.01915 0.02755 0.00009 0.35929 57 A30 -0.00412 0.00840 -0.00001 0.41606 58 A31 0.02669 -0.03735 -0.00012 0.43303 59 A32 -0.01297 0.02179 -0.00006 0.48802 60 A33 0.02853 -0.05581 0.00010 0.51969 61 A34 -0.01312 0.03700 -0.00005 0.61628 62 A35 0.07923 -0.08515 0.00048 0.96497 63 A36 0.05493 -0.02247 -0.00009 1.01626 64 A37 0.02261 -0.05598 0.000001000.00000 65 A38 -0.04202 0.02327 0.000001000.00000 66 A39 -0.01699 0.01352 0.000001000.00000 67 A40 -0.00173 0.02674 0.000001000.00000 68 A41 -0.01765 0.01030 0.000001000.00000 69 A42 -0.00340 0.01435 0.000001000.00000 70 A43 0.01000 -0.00947 0.000001000.00000 71 A44 0.00477 -0.00583 0.000001000.00000 72 A45 0.00353 -0.00228 0.000001000.00000 73 A46 0.00433 -0.00859 0.000001000.00000 74 A47 -0.01491 0.02613 0.000001000.00000 75 A48 0.00599 -0.02218 0.000001000.00000 76 A49 -0.00702 0.01777 0.000001000.00000 77 A50 0.00442 -0.01175 0.000001000.00000 78 A51 0.00994 -0.00203 0.000001000.00000 79 A52 0.00267 -0.01103 0.000001000.00000 80 A53 -0.06646 0.04659 0.000001000.00000 81 A54 -0.03977 0.03619 0.000001000.00000 82 A55 -0.06647 0.07544 0.000001000.00000 83 D1 -0.00291 -0.10361 0.000001000.00000 84 D2 -0.01055 -0.10473 0.000001000.00000 85 D3 0.00355 0.05146 0.000001000.00000 86 D4 0.00488 0.08283 0.000001000.00000 87 D5 0.09508 0.07217 0.000001000.00000 88 D6 0.01250 0.08710 0.000001000.00000 89 D7 0.03769 0.05750 0.000001000.00000 90 D8 0.18479 -0.06169 0.000001000.00000 91 D9 0.00290 0.08556 0.000001000.00000 92 D10 0.02810 0.05596 0.000001000.00000 93 D11 0.17520 -0.06322 0.000001000.00000 94 D12 -0.00910 -0.03492 0.000001000.00000 95 D13 0.07612 -0.01290 0.000001000.00000 96 D14 0.17624 -0.12771 0.000001000.00000 97 D15 -0.08653 0.00697 0.000001000.00000 98 D16 -0.00132 0.02898 0.000001000.00000 99 D17 0.09880 -0.08582 0.000001000.00000 100 D18 -0.18278 0.12492 0.000001000.00000 101 D19 -0.09756 0.14694 0.000001000.00000 102 D20 0.00256 0.03213 0.000001000.00000 103 D21 -0.03250 -0.01327 0.000001000.00000 104 D22 -0.01159 -0.01506 0.000001000.00000 105 D23 -0.02685 -0.01112 0.000001000.00000 106 D24 -0.01127 -0.01729 0.000001000.00000 107 D25 0.00964 -0.01908 0.000001000.00000 108 D26 -0.00562 -0.01514 0.000001000.00000 109 D27 -0.03266 -0.02395 0.000001000.00000 110 D28 -0.01175 -0.02575 0.000001000.00000 111 D29 -0.02701 -0.02181 0.000001000.00000 112 D30 -0.06546 0.11552 0.000001000.00000 113 D31 0.12731 -0.06017 0.000001000.00000 114 D32 0.00289 -0.02801 0.000001000.00000 115 D33 0.00457 0.01178 0.000001000.00000 116 D34 0.03025 0.01582 0.000001000.00000 117 D35 -0.02004 -0.04017 0.000001000.00000 118 D36 -0.01836 -0.00038 0.000001000.00000 119 D37 -0.17742 0.06154 0.000001000.00000 120 D38 -0.17574 0.10133 0.000001000.00000 121 D39 -0.15006 0.10537 0.000001000.00000 122 D40 0.01806 -0.03483 0.000001000.00000 123 D41 -0.00144 -0.02939 0.000001000.00000 124 D42 0.01158 -0.01579 0.000001000.00000 125 D43 0.03732 -0.01002 0.000001000.00000 126 D44 0.01783 -0.00458 0.000001000.00000 127 D45 0.03085 0.00902 0.000001000.00000 128 D46 0.03529 -0.01936 0.000001000.00000 129 D47 0.01579 -0.01392 0.000001000.00000 130 D48 0.02882 -0.00032 0.000001000.00000 131 D49 -0.05541 0.06698 0.000001000.00000 132 D50 -0.05089 0.06512 0.000001000.00000 133 D51 -0.05222 0.07383 0.000001000.00000 134 D52 0.03078 -0.03993 0.000001000.00000 135 D53 0.05636 -0.05300 0.000001000.00000 136 D54 0.14241 -0.12049 0.000001000.00000 137 D55 0.16799 -0.13355 0.000001000.00000 138 D56 -0.03082 0.06015 0.000001000.00000 139 D57 -0.00523 0.04709 0.000001000.00000 140 D58 -0.04772 0.03924 0.000001000.00000 141 D59 -0.04735 0.02542 0.000001000.00000 142 D60 -0.04455 0.00934 0.000001000.00000 143 D61 -0.16096 0.13135 0.000001000.00000 144 D62 -0.16060 0.11753 0.000001000.00000 145 D63 -0.15779 0.10146 0.000001000.00000 146 D64 0.00869 -0.04645 0.000001000.00000 147 D65 0.00906 -0.06027 0.000001000.00000 148 D66 0.01186 -0.07635 0.000001000.00000 149 D67 0.01504 -0.01362 0.000001000.00000 150 D68 0.03110 0.01107 0.000001000.00000 151 D69 -0.00739 -0.00514 0.000001000.00000 152 D70 0.00867 0.01955 0.000001000.00000 153 D71 -0.04383 0.05552 0.000001000.00000 154 D72 -0.14691 0.12811 0.000001000.00000 155 D73 0.02785 -0.06026 0.000001000.00000 156 D74 -0.06386 0.03945 0.000001000.00000 157 D75 -0.16695 0.11204 0.000001000.00000 158 D76 0.00782 -0.07633 0.000001000.00000 159 D77 -0.05524 0.05876 0.000001000.00000 160 D78 -0.03861 0.08242 0.000001000.00000 161 D79 -0.00311 -0.00185 0.000001000.00000 162 D80 -0.01240 0.00910 0.000001000.00000 163 D81 -0.00346 0.00115 0.000001000.00000 164 D82 0.11444 -0.11043 0.000001000.00000 165 D83 0.10515 -0.09947 0.000001000.00000 166 D84 0.11408 -0.10742 0.000001000.00000 167 D85 -0.05694 0.06824 0.000001000.00000 168 D86 -0.06623 0.07920 0.000001000.00000 169 D87 -0.05729 0.07125 0.000001000.00000 170 D88 0.03281 -0.01655 0.000001000.00000 171 D89 0.03180 0.00287 0.000001000.00000 172 D90 0.02041 0.02407 0.000001000.00000 173 D91 0.04648 -0.03843 0.000001000.00000 174 D92 0.04547 -0.01900 0.000001000.00000 175 D93 0.03408 0.00220 0.000001000.00000 176 D94 0.03654 -0.02350 0.000001000.00000 177 D95 0.03554 -0.00407 0.000001000.00000 178 D96 0.02415 0.01713 0.000001000.00000 179 D97 0.01739 0.05355 0.000001000.00000 180 D98 0.03436 0.00907 0.000001000.00000 181 D99 0.02234 0.03035 0.000001000.00000 182 D100 -0.12596 0.03685 0.000001000.00000 RFO step: Lambda0=9.798496482D-08 Lambda=-1.64755676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417392 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66184 0.00009 0.00000 0.00014 0.00015 2.66199 R2 2.66316 -0.00006 0.00000 -0.00042 -0.00041 2.66275 R3 2.30674 -0.00038 0.00000 -0.00046 -0.00046 2.30627 R4 2.30628 0.00030 0.00000 0.00027 0.00027 2.30655 R5 2.81435 0.00018 0.00000 0.00028 0.00028 2.81463 R6 2.66146 0.00013 0.00000 0.00022 0.00021 2.66167 R7 4.07261 0.00022 0.00000 0.00372 0.00372 4.07633 R8 2.06598 0.00003 0.00000 -0.00008 -0.00008 2.06590 R9 2.81399 -0.00011 0.00000 -0.00037 -0.00037 2.81362 R10 4.09927 -0.00022 0.00000 -0.00240 -0.00241 4.09687 R11 2.06527 -0.00002 0.00000 -0.00004 -0.00004 2.06523 R12 5.88446 -0.00030 0.00000 -0.00441 -0.00440 5.88006 R13 2.63293 -0.00003 0.00000 -0.00006 -0.00006 2.63287 R14 2.81686 0.00014 0.00000 0.00089 0.00088 2.81774 R15 2.08299 0.00016 0.00000 0.00053 0.00053 2.08351 R16 2.64008 0.00003 0.00000 0.00001 0.00001 2.64010 R17 2.07970 0.00007 0.00000 0.00020 0.00020 2.07990 R18 2.63224 -0.00007 0.00000 -0.00047 -0.00047 2.63177 R19 2.08029 -0.00013 0.00000 -0.00017 -0.00017 2.08012 R20 2.81832 -0.00078 0.00000 -0.00292 -0.00292 2.81540 R21 2.08316 -0.00015 0.00000 -0.00047 -0.00047 2.08269 R22 2.87714 0.00037 0.00000 0.00140 0.00141 2.87855 R23 2.12152 -0.00020 0.00000 -0.00057 -0.00057 2.12096 R24 2.12855 -0.00014 0.00000 -0.00060 -0.00060 2.12795 R25 2.12728 0.00015 0.00000 0.00056 0.00056 2.12784 R26 2.12135 0.00010 0.00000 0.00015 0.00015 2.12150 R27 4.15055 0.00038 0.00000 0.00953 0.00954 4.16010 A1 1.88435 0.00003 0.00000 -0.00007 -0.00007 1.88428 A2 2.02876 0.00005 0.00000 0.00015 0.00015 2.02891 A3 1.90301 -0.00012 0.00000 -0.00037 -0.00038 1.90263 A4 2.35134 0.00007 0.00000 0.00024 0.00024 2.35158 A5 1.86714 0.00005 0.00000 0.00037 0.00037 1.86751 A6 1.75019 -0.00004 0.00000 -0.00090 -0.00090 1.74929 A7 2.10259 0.00003 0.00000 0.00106 0.00106 2.10365 A8 1.88008 -0.00009 0.00000 -0.00061 -0.00061 1.87947 A9 2.20225 -0.00008 0.00000 -0.00120 -0.00121 2.20104 A10 1.54145 0.00012 0.00000 0.00100 0.00100 1.54245 A11 1.86788 -0.00008 0.00000 -0.00057 -0.00057 1.86732 A12 1.87527 0.00007 0.00000 0.00040 0.00039 1.87567 A13 2.20236 0.00003 0.00000 0.00017 0.00016 2.20252 A14 1.75422 -0.00001 0.00000 0.00145 0.00145 1.75567 A15 2.10202 0.00004 0.00000 -0.00019 -0.00019 2.10183 A16 1.54185 -0.00003 0.00000 -0.00048 -0.00047 1.54138 A17 2.02811 -0.00006 0.00000 -0.00024 -0.00024 2.02787 A18 1.90235 0.00013 0.00000 0.00065 0.00065 1.90300 A19 1.63191 0.00000 0.00000 0.00547 0.00547 1.63738 A20 2.35267 -0.00007 0.00000 -0.00042 -0.00042 2.35225 A21 1.57659 -0.00005 0.00000 -0.00389 -0.00389 1.57270 A22 1.52552 0.00001 0.00000 0.00008 0.00007 1.52559 A23 1.69592 0.00002 0.00000 0.00056 0.00056 1.69648 A24 1.64938 -0.00004 0.00000 0.00072 0.00071 1.65009 A25 1.71446 -0.00003 0.00000 -0.00148 -0.00148 1.71298 A26 2.09379 -0.00007 0.00000 -0.00144 -0.00144 2.09235 A27 2.09255 0.00001 0.00000 0.00054 0.00054 2.09310 A28 2.02769 0.00008 0.00000 0.00096 0.00097 2.02865 A29 2.06390 -0.00007 0.00000 -0.00041 -0.00042 2.06348 A30 2.10687 0.00002 0.00000 0.00020 0.00021 2.10707 A31 2.10006 0.00005 0.00000 0.00016 0.00016 2.10022 A32 2.06292 0.00010 0.00000 0.00046 0.00046 2.06338 A33 2.10117 -0.00009 0.00000 -0.00059 -0.00059 2.10057 A34 2.10814 -0.00002 0.00000 -0.00027 -0.00027 2.10787 A35 1.68865 0.00005 0.00000 0.00046 0.00046 1.68911 A36 1.65218 0.00007 0.00000 -0.00025 -0.00026 1.65192 A37 1.71098 -0.00004 0.00000 0.00030 0.00030 1.71128 A38 2.09216 0.00003 0.00000 0.00094 0.00094 2.09311 A39 2.09512 0.00002 0.00000 -0.00022 -0.00022 2.09490 A40 2.02989 -0.00008 0.00000 -0.00092 -0.00091 2.02898 A41 1.98241 0.00009 0.00000 0.00017 0.00016 1.98257 A42 1.92261 -0.00015 0.00000 -0.00193 -0.00193 1.92068 A43 1.87531 -0.00011 0.00000 -0.00071 -0.00070 1.87461 A44 1.91832 0.00007 0.00000 0.00091 0.00092 1.91924 A45 1.90290 0.00007 0.00000 0.00155 0.00155 1.90445 A46 1.85753 0.00002 0.00000 0.00000 -0.00001 1.85752 A47 1.98177 -0.00012 0.00000 -0.00041 -0.00042 1.98135 A48 1.87671 0.00002 0.00000 -0.00026 -0.00026 1.87645 A49 1.91984 0.00002 0.00000 -0.00014 -0.00016 1.91968 A50 1.90421 0.00008 0.00000 0.00064 0.00064 1.90485 A51 1.91737 0.00004 0.00000 0.00093 0.00095 1.91832 A52 1.85946 -0.00005 0.00000 -0.00080 -0.00080 1.85866 A53 1.20626 0.00005 0.00000 0.00104 0.00104 1.20729 A54 1.75490 0.00000 0.00000 -0.00351 -0.00353 1.75137 A55 1.83411 -0.00010 0.00000 0.00329 0.00327 1.83738 D1 -3.12071 -0.00005 0.00000 -0.00171 -0.00171 -3.12243 D2 0.00947 0.00002 0.00000 -0.00035 -0.00035 0.00912 D3 3.12351 0.00000 0.00000 0.00143 0.00143 3.12495 D4 -0.00839 -0.00005 0.00000 0.00176 0.00177 -0.00662 D5 -1.55229 -0.00007 0.00000 -0.00023 -0.00022 -1.55251 D6 -0.00695 0.00002 0.00000 -0.00127 -0.00127 -0.00822 D7 1.95236 -0.00008 0.00000 -0.00218 -0.00218 1.95017 D8 -2.68788 0.00004 0.00000 -0.00131 -0.00131 -2.68919 D9 3.12024 0.00011 0.00000 0.00045 0.00045 3.12069 D10 -1.20364 0.00000 0.00000 -0.00046 -0.00046 -1.20410 D11 0.43931 0.00013 0.00000 0.00041 0.00041 0.43972 D12 0.00173 -0.00005 0.00000 0.00227 0.00227 0.00400 D13 1.87319 -0.00006 0.00000 0.00383 0.00383 1.87702 D14 -2.64571 -0.00003 0.00000 0.00360 0.00360 -2.64211 D15 -1.86688 0.00001 0.00000 0.00339 0.00339 -1.86349 D16 0.00458 0.00000 0.00000 0.00494 0.00494 0.00953 D17 1.76887 0.00003 0.00000 0.00471 0.00471 1.77359 D18 2.64871 -0.00003 0.00000 0.00312 0.00313 2.65184 D19 -1.76301 -0.00004 0.00000 0.00468 0.00469 -1.75832 D20 0.00128 -0.00002 0.00000 0.00445 0.00445 0.00573 D21 -0.95154 0.00000 0.00000 -0.00416 -0.00416 -0.95571 D22 -3.06320 0.00008 0.00000 -0.00292 -0.00292 -3.06612 D23 1.17285 0.00001 0.00000 -0.00381 -0.00381 1.16904 D24 0.99774 0.00001 0.00000 -0.00433 -0.00433 0.99341 D25 -1.11392 0.00009 0.00000 -0.00308 -0.00308 -1.11701 D26 3.12213 0.00002 0.00000 -0.00398 -0.00397 3.11816 D27 -3.05782 -0.00005 0.00000 -0.00536 -0.00537 -3.06319 D28 1.11371 0.00003 0.00000 -0.00412 -0.00413 1.10958 D29 -0.93342 -0.00004 0.00000 -0.00501 -0.00502 -0.93844 D30 -2.44662 0.00000 0.00000 0.00666 0.00667 -2.43995 D31 1.24973 -0.00002 0.00000 0.00600 0.00600 1.25573 D32 0.00403 0.00006 0.00000 -0.00257 -0.00257 0.00146 D33 -3.12531 0.00000 0.00000 -0.00215 -0.00216 -3.12746 D34 1.62391 0.00006 0.00000 0.00323 0.00323 1.62713 D35 -1.95189 0.00001 0.00000 -0.00341 -0.00340 -1.95529 D36 1.20196 -0.00005 0.00000 -0.00299 -0.00299 1.19897 D37 2.68557 0.00005 0.00000 -0.00367 -0.00367 2.68190 D38 -0.44376 -0.00001 0.00000 -0.00326 -0.00326 -0.44702 D39 -1.97773 0.00005 0.00000 0.00213 0.00213 -1.97561 D40 -1.00658 0.00006 0.00000 -0.00386 -0.00386 -1.01044 D41 1.10274 0.00012 0.00000 -0.00287 -0.00287 1.09987 D42 -3.13107 0.00004 0.00000 -0.00381 -0.00381 -3.13488 D43 0.94363 -0.00001 0.00000 -0.00376 -0.00376 0.93988 D44 3.05295 0.00005 0.00000 -0.00277 -0.00277 3.05019 D45 -1.18085 -0.00003 0.00000 -0.00370 -0.00371 -1.18456 D46 3.04971 0.00003 0.00000 -0.00394 -0.00394 3.04577 D47 -1.12416 0.00008 0.00000 -0.00295 -0.00295 -1.12711 D48 0.92522 0.00001 0.00000 -0.00389 -0.00389 0.92133 D49 1.64192 0.00011 0.00000 -0.00249 -0.00249 1.63944 D50 -2.61183 0.00004 0.00000 -0.00281 -0.00281 -2.61464 D51 -0.25849 -0.00002 0.00000 -0.00300 -0.00300 -0.26149 D52 -1.14720 0.00001 0.00000 -0.00017 -0.00016 -1.14736 D53 1.82665 -0.00001 0.00000 -0.00051 -0.00050 1.82615 D54 0.58818 -0.00005 0.00000 0.00069 0.00069 0.58887 D55 -2.72115 -0.00006 0.00000 0.00036 0.00035 -2.72080 D56 -2.95908 0.00003 0.00000 0.00109 0.00109 -2.95799 D57 0.01477 0.00001 0.00000 0.00075 0.00075 0.01552 D58 1.20653 -0.00003 0.00000 -0.00629 -0.00629 1.20025 D59 -2.96832 0.00001 0.00000 -0.00593 -0.00593 -2.97425 D60 -0.95012 -0.00002 0.00000 -0.00710 -0.00710 -0.95722 D61 -0.55532 -0.00001 0.00000 -0.00710 -0.00710 -0.56241 D62 1.55301 0.00004 0.00000 -0.00674 -0.00673 1.54628 D63 -2.71197 0.00000 0.00000 -0.00791 -0.00791 -2.71988 D64 2.97740 -0.00007 0.00000 -0.00742 -0.00741 2.96998 D65 -1.19746 -0.00002 0.00000 -0.00705 -0.00705 -1.20451 D66 0.82074 -0.00006 0.00000 -0.00822 -0.00823 0.81252 D67 -0.00403 0.00006 0.00000 0.00277 0.00276 -0.00127 D68 2.98025 -0.00004 0.00000 -0.00008 -0.00008 2.98017 D69 -2.97856 0.00007 0.00000 0.00310 0.00310 -2.97546 D70 0.00573 -0.00002 0.00000 0.00025 0.00025 0.00598 D71 1.14743 -0.00002 0.00000 -0.00062 -0.00063 1.14680 D72 -0.58650 -0.00014 0.00000 -0.00081 -0.00080 -0.58731 D73 2.95134 -0.00004 0.00000 -0.00004 -0.00004 2.95130 D74 -1.83620 0.00008 0.00000 0.00226 0.00227 -1.83394 D75 2.71305 -0.00004 0.00000 0.00208 0.00209 2.71514 D76 -0.03229 0.00006 0.00000 0.00285 0.00285 -0.02944 D77 -1.74446 0.00001 0.00000 0.00328 0.00328 -1.74119 D78 1.23571 -0.00008 0.00000 0.00042 0.00042 1.23613 D79 -1.18649 -0.00005 0.00000 -0.00634 -0.00634 -1.19283 D80 0.97400 -0.00001 0.00000 -0.00650 -0.00650 0.96750 D81 2.99058 -0.00012 0.00000 -0.00790 -0.00790 2.98268 D82 0.56824 0.00006 0.00000 -0.00577 -0.00578 0.56246 D83 2.72873 0.00010 0.00000 -0.00593 -0.00594 2.72279 D84 -1.53787 -0.00001 0.00000 -0.00734 -0.00734 -1.54521 D85 -2.95528 -0.00002 0.00000 -0.00638 -0.00638 -2.96166 D86 -0.79479 0.00002 0.00000 -0.00654 -0.00654 -0.80133 D87 1.22180 -0.00010 0.00000 -0.00795 -0.00795 1.21385 D88 -0.00920 0.00000 0.00000 0.00902 0.00902 -0.00017 D89 -2.10198 -0.00001 0.00000 0.00918 0.00917 -2.09280 D90 2.14880 -0.00003 0.00000 0.00925 0.00923 2.15804 D91 -2.17202 0.00008 0.00000 0.01073 0.01073 -2.16129 D92 2.01838 0.00007 0.00000 0.01088 0.01088 2.02926 D93 -0.01402 0.00005 0.00000 0.01095 0.01094 -0.00308 D94 2.08130 -0.00004 0.00000 0.00932 0.00932 2.09063 D95 -0.01148 -0.00004 0.00000 0.00948 0.00948 -0.00200 D96 -2.04388 -0.00006 0.00000 0.00955 0.00954 -2.03435 D97 0.57939 0.00006 0.00000 0.00839 0.00837 0.58777 D98 -1.61438 0.00016 0.00000 0.00836 0.00835 -1.60603 D99 2.60846 0.00006 0.00000 0.00756 0.00755 2.61601 D100 0.36275 -0.00007 0.00000 -0.01206 -0.01206 0.35070 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.020437 0.001800 NO RMS Displacement 0.004175 0.001200 NO Predicted change in Energy=-8.210388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.039652 -7.133279 0.512255 2 8 0 -3.133701 -6.977823 -0.251654 3 8 0 1.028083 -6.767675 1.277609 4 6 0 -0.035294 -6.255916 0.965944 5 6 0 -0.557432 -4.861419 0.931686 6 6 0 -1.876534 -4.927504 0.442336 7 6 0 -2.171649 -6.363004 0.179504 8 6 0 -0.662643 -4.439849 3.044571 9 6 0 -1.451224 -5.531608 3.401437 10 6 0 -2.761361 -5.586158 2.919363 11 6 0 -3.208935 -4.545463 2.109320 12 6 0 -2.717065 -3.158473 2.341615 13 6 0 -1.288290 -3.098162 2.866300 14 1 0 0.418682 -4.448653 3.259679 15 1 0 -1.009756 -6.401571 3.911019 16 1 0 -3.364703 -6.497491 3.050140 17 1 0 -4.164308 -4.639627 1.567983 18 1 0 -2.804752 -2.556174 1.398617 19 1 0 -1.284638 -2.586610 3.869389 20 1 0 -0.656996 -2.467824 2.184768 21 1 0 -3.405950 -2.677928 3.091635 22 1 0 0.126400 -4.014744 0.828443 23 1 0 -2.398922 -4.144413 -0.112864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234450 0.000000 3 O 2.234941 4.438835 0.000000 4 C 1.408663 3.406438 1.220575 0.000000 5 C 2.360043 3.537884 2.503463 1.489437 0.000000 6 C 2.360234 2.503178 3.538462 2.330023 1.408496 7 C 1.409065 1.220428 3.407033 2.279028 2.329427 8 C 3.716090 4.838651 3.376311 2.830611 2.157098 9 C 3.328981 4.274031 3.490769 2.908799 2.710662 10 C 3.339466 3.482919 4.295488 3.419921 3.055063 11 C 3.735398 3.390610 4.856160 3.782189 2.918410 12 C 4.686081 4.635307 5.308915 4.321865 3.090621 13 C 4.678196 5.308385 4.621130 3.892655 2.717713 14 H 4.108807 5.598713 3.110921 2.955253 2.557876 15 H 3.476763 4.708615 3.349875 3.105521 3.384241 16 H 3.500135 3.344536 4.744620 3.935377 3.878833 17 H 4.134772 3.136940 5.619059 4.474774 3.669281 18 H 4.985088 4.731024 5.695788 4.641680 3.253095 19 H 5.657081 6.299586 5.435743 4.843001 3.785985 20 H 4.970935 5.693006 4.706500 4.027616 2.703595 21 H 5.665926 5.453512 6.298997 5.355547 4.188922 22 H 3.344385 4.535935 2.931452 2.251201 1.093227 23 H 3.342411 2.930423 4.534234 3.347986 2.235233 6 7 8 9 10 6 C 0.000000 7 C 1.488904 0.000000 8 C 2.912553 3.766196 0.000000 9 C 3.049936 3.404569 1.393252 0.000000 10 C 2.711532 2.908278 2.394643 1.397078 0.000000 11 C 2.167968 2.846684 2.714673 2.394075 1.392673 12 C 2.728227 3.904001 2.521253 2.890907 2.495878 13 C 3.093239 4.319536 1.491086 2.496914 2.891864 14 H 3.665343 4.456684 1.102548 2.165510 3.394466 15 H 3.867291 3.908413 2.172458 1.100637 2.171727 16 H 3.388236 3.111594 3.396329 2.172036 1.100751 17 H 2.565904 2.978019 3.805507 3.393820 2.165736 18 H 2.720160 4.047099 3.293330 3.833606 3.390480 19 H 4.192233 5.353802 2.121720 2.986594 3.475708 20 H 3.251671 4.635481 2.151319 3.390849 3.833013 21 H 3.797169 4.856315 3.260723 3.472811 2.983785 22 H 2.234716 3.349101 2.390507 3.377880 3.896209 23 H 1.092871 2.249284 3.615430 3.895222 3.377039 11 12 13 14 15 11 C 0.000000 12 C 1.489845 0.000000 13 C 2.521226 1.523263 0.000000 14 H 3.806876 3.512878 2.211860 0.000000 15 H 3.395238 3.986930 3.475849 2.505706 0.000000 16 H 2.172514 3.474260 3.987572 4.307626 2.509201 17 H 1.102112 2.210619 3.511869 4.888978 4.306445 18 H 2.150752 1.122363 2.178876 4.175590 4.931658 19 H 3.261575 2.170937 1.126005 2.596199 3.825077 20 H 3.291606 2.178413 1.122650 2.497239 4.310307 21 H 2.119303 1.126062 2.170682 4.217999 4.503182 22 H 3.612031 3.332894 2.644679 2.486888 4.060796 23 H 2.398972 2.664162 3.347172 4.405167 4.818317 16 17 18 19 20 16 H 0.000000 17 H 2.507553 0.000000 18 H 4.309879 2.493562 0.000000 19 H 4.504757 4.219461 2.901101 0.000000 20 H 4.931406 4.171138 2.288820 1.801664 0.000000 21 H 3.820011 2.597091 1.800715 2.261240 2.902293 22 H 4.825740 4.398588 3.323278 3.643891 2.201428 23 H 4.058855 2.487382 2.229748 4.418904 3.335321 21 22 23 21 H 0.000000 22 H 4.403023 0.000000 23 H 3.665173 2.698170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.161282 0.003549 0.217963 2 8 0 -1.950816 2.222120 0.055457 3 8 0 -1.960168 -2.216702 0.059851 4 6 0 -1.473571 -1.137867 -0.238716 5 6 0 -0.279449 -0.705821 -1.017067 6 6 0 -0.278761 0.702665 -1.022221 7 6 0 -1.468986 1.141152 -0.242523 8 6 0 1.295658 -1.357077 0.305044 9 6 0 0.855509 -0.686918 1.444477 10 6 0 0.867072 0.710082 1.435302 11 6 0 1.319413 1.357441 0.288195 12 6 0 2.404422 0.747478 -0.530548 13 6 0 2.391846 -0.775709 -0.521830 14 1 0 1.138711 -2.444368 0.211350 15 1 0 0.363415 -1.233360 2.263408 16 1 0 0.389112 1.275672 2.249744 17 1 0 1.175944 2.444336 0.175391 18 1 0 2.348586 1.125132 -1.585990 19 1 0 3.367511 -1.150577 -0.102976 20 1 0 2.326408 -1.163545 -1.573326 21 1 0 3.385528 1.110566 -0.113879 22 1 0 0.143857 -1.353146 -1.789679 23 1 0 0.140134 1.344999 -1.800874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569386 0.8549213 0.6493717 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3729177226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000959 -0.000121 0.000657 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514766417242E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000006933 -0.000075348 0.000150399 2 8 -0.000243767 -0.000117324 -0.000041479 3 8 -0.000102253 0.000014194 0.000079537 4 6 0.000084895 0.000081486 -0.000006903 5 6 0.000066073 -0.000050069 -0.000055244 6 6 -0.000091971 0.000141124 0.000201928 7 6 0.000030220 0.000017242 -0.000000152 8 6 -0.000136267 0.000232236 0.000406984 9 6 0.000205771 -0.000018880 -0.000086265 10 6 -0.000221809 -0.000119052 0.000313230 11 6 0.000181139 -0.000480440 -0.000408079 12 6 0.000273200 0.000406680 0.000108647 13 6 -0.000092273 -0.000124921 -0.000054054 14 1 -0.000069669 0.000006281 -0.000107737 15 1 -0.000000977 0.000002514 -0.000035596 16 1 0.000192677 -0.000034800 -0.000308095 17 1 -0.000122862 -0.000070096 -0.000035704 18 1 0.000075176 0.000123504 -0.000022089 19 1 -0.000066903 -0.000027757 -0.000061700 20 1 -0.000125999 0.000196723 0.000246637 21 1 0.000046866 0.000086773 0.000093366 22 1 0.000132113 -0.000261103 -0.000437609 23 1 -0.000006448 0.000071033 0.000059978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480440 RMS 0.000170066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571072 RMS 0.000078241 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 35 36 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 --- -0.05428 -0.00009 0.00368 0.00718 0.01126 Eigenvalues --- 0.01845 0.01949 0.02130 0.02498 0.02759 Eigenvalues --- 0.03016 0.03189 0.03275 0.03565 0.03790 Eigenvalues --- 0.04113 0.04602 0.05003 0.05358 0.05721 Eigenvalues --- 0.06242 0.06492 0.06950 0.07159 0.07440 Eigenvalues --- 0.07833 0.08272 0.08863 0.10211 0.10426 Eigenvalues --- 0.10871 0.11826 0.13867 0.14168 0.15080 Eigenvalues --- 0.15952 0.18451 0.18824 0.21451 0.25031 Eigenvalues --- 0.25266 0.27832 0.28928 0.29980 0.30869 Eigenvalues --- 0.31301 0.31379 0.31575 0.32036 0.32675 Eigenvalues --- 0.32787 0.32814 0.33030 0.34091 0.34502 Eigenvalues --- 0.35933 0.41607 0.43304 0.48824 0.51968 Eigenvalues --- 0.61628 0.96502 1.016251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D19 R6 D55 1 0.48163 0.47614 0.14597 -0.14095 -0.13352 D61 R12 D72 D14 D18 1 0.13294 0.13261 0.12878 -0.12852 0.12402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00262 -0.02085 -0.00004 -0.05428 2 R2 0.00246 -0.01701 -0.00009 -0.00009 3 R3 0.00026 -0.01867 0.00002 0.00368 4 R4 0.00023 -0.02018 -0.00005 0.00718 5 R5 0.00542 -0.01804 0.00000 0.01126 6 R6 0.06919 -0.14095 0.00001 0.01845 7 R7 -0.17212 0.47614 0.00001 0.01949 8 R8 0.01237 -0.00449 -0.00001 0.02130 9 R9 0.01112 -0.02232 0.00006 0.02498 10 R10 -0.18599 0.48163 -0.00011 0.02759 11 R11 0.01234 -0.00918 -0.00001 0.03016 12 R12 0.43255 0.13261 -0.00001 0.03189 13 R13 0.04867 -0.11075 0.00001 0.03275 14 R14 0.01461 -0.01400 0.00001 0.03565 15 R15 0.00690 -0.00403 -0.00012 0.03790 16 R16 -0.03675 0.06654 0.00015 0.04113 17 R17 -0.00285 0.00120 0.00024 0.04602 18 R18 0.04561 -0.09575 0.00004 0.05003 19 R19 -0.00983 0.00229 0.00006 0.05358 20 R20 0.02119 -0.00871 -0.00008 0.05721 21 R21 0.00703 -0.00342 -0.00013 0.06242 22 R22 0.00328 -0.00206 0.00008 0.06492 23 R23 -0.00146 0.00099 -0.00013 0.06950 24 R24 -0.00286 -0.00019 0.00006 0.07159 25 R25 -0.00247 0.00276 0.00004 0.07440 26 R26 -0.00790 -0.00803 -0.00018 0.07833 27 R27 0.26594 0.06531 0.00009 0.08272 28 A1 0.01196 -0.02139 -0.00018 0.08863 29 A2 0.00004 -0.00217 0.00014 0.10211 30 A3 0.00358 -0.00480 -0.00025 0.10426 31 A4 -0.00371 0.00695 -0.00001 0.10871 32 A5 -0.00747 0.01519 0.00006 0.11826 33 A6 0.07204 -0.03619 -0.00002 0.13867 34 A7 -0.02260 0.02953 -0.00021 0.14168 35 A8 -0.00117 -0.01744 -0.00015 0.15080 36 A9 -0.05256 0.02896 -0.00008 0.15952 37 A10 0.09216 -0.08858 0.00001 0.18451 38 A11 -0.01152 0.01783 0.00013 0.18824 39 A12 -0.00601 0.00064 0.00011 0.21451 40 A13 -0.04899 0.01815 0.00006 0.25031 41 A14 0.08200 0.01249 -0.00022 0.25266 42 A15 -0.02698 0.00824 -0.00026 0.27832 43 A16 0.09667 -0.09372 0.00023 0.28928 44 A17 -0.00160 -0.00332 -0.00002 0.29980 45 A18 0.00356 -0.00582 0.00004 0.30869 46 A19 0.05904 0.04126 -0.00009 0.31301 47 A20 -0.00198 0.00876 -0.00017 0.31379 48 A21 0.05624 0.00141 -0.00011 0.31575 49 A22 -0.10489 -0.00372 0.00040 0.32036 50 A23 0.06925 -0.06089 -0.00012 0.32675 51 A24 0.06770 -0.04141 0.00017 0.32787 52 A25 0.01966 -0.05881 0.00032 0.32814 53 A26 -0.04463 0.02002 0.00007 0.33030 54 A27 -0.01550 0.03009 -0.00008 0.34091 55 A28 -0.00175 0.01328 -0.00010 0.34502 56 A29 -0.01923 0.02774 -0.00003 0.35933 57 A30 -0.00412 0.00830 -0.00007 0.41607 58 A31 0.02681 -0.03741 0.00006 0.43304 59 A32 -0.01305 0.02179 -0.00010 0.48824 60 A33 0.02881 -0.05569 0.00001 0.51968 61 A34 -0.01318 0.03701 0.00017 0.61628 62 A35 0.07915 -0.08528 -0.00022 0.96502 63 A36 0.05503 -0.02292 0.00017 1.01625 64 A37 0.02284 -0.05584 0.000001000.00000 65 A38 -0.04223 0.02300 0.000001000.00000 66 A39 -0.01709 0.01369 0.000001000.00000 67 A40 -0.00161 0.02712 0.000001000.00000 68 A41 -0.01765 0.01017 0.000001000.00000 69 A42 -0.00318 0.01494 0.000001000.00000 70 A43 0.01017 -0.00929 0.000001000.00000 71 A44 0.00466 -0.00603 0.000001000.00000 72 A45 0.00322 -0.00268 0.000001000.00000 73 A46 0.00437 -0.00861 0.000001000.00000 74 A47 -0.01514 0.02659 0.000001000.00000 75 A48 0.00618 -0.02213 0.000001000.00000 76 A49 -0.00710 0.01729 0.000001000.00000 77 A50 0.00435 -0.01196 0.000001000.00000 78 A51 0.01008 -0.00230 0.000001000.00000 79 A52 0.00274 -0.01057 0.000001000.00000 80 A53 -0.06689 0.04634 0.000001000.00000 81 A54 -0.03955 0.03726 0.000001000.00000 82 A55 -0.06777 0.07555 0.000001000.00000 83 D1 -0.00265 -0.10313 0.000001000.00000 84 D2 -0.01049 -0.10477 0.000001000.00000 85 D3 0.00340 0.05097 0.000001000.00000 86 D4 0.00468 0.08256 0.000001000.00000 87 D5 0.09531 0.07267 0.000001000.00000 88 D6 0.01266 0.08743 0.000001000.00000 89 D7 0.03809 0.05860 0.000001000.00000 90 D8 0.18555 -0.06139 0.000001000.00000 91 D9 0.00280 0.08526 0.000001000.00000 92 D10 0.02823 0.05643 0.000001000.00000 93 D11 0.17569 -0.06357 0.000001000.00000 94 D12 -0.00940 -0.03540 0.000001000.00000 95 D13 0.07574 -0.01345 0.000001000.00000 96 D14 0.17606 -0.12852 0.000001000.00000 97 D15 -0.08710 0.00627 0.000001000.00000 98 D16 -0.00195 0.02822 0.000001000.00000 99 D17 0.09837 -0.08686 0.000001000.00000 100 D18 -0.18346 0.12402 0.000001000.00000 101 D19 -0.09832 0.14597 0.000001000.00000 102 D20 0.00201 0.03089 0.000001000.00000 103 D21 -0.03198 -0.01303 0.000001000.00000 104 D22 -0.01122 -0.01517 0.000001000.00000 105 D23 -0.02634 -0.01076 0.000001000.00000 106 D24 -0.01067 -0.01697 0.000001000.00000 107 D25 0.01009 -0.01911 0.000001000.00000 108 D26 -0.00503 -0.01470 0.000001000.00000 109 D27 -0.03210 -0.02332 0.000001000.00000 110 D28 -0.01134 -0.02546 0.000001000.00000 111 D29 -0.02646 -0.02106 0.000001000.00000 112 D30 -0.06677 0.11426 0.000001000.00000 113 D31 0.12650 -0.06111 0.000001000.00000 114 D32 0.00324 -0.02757 0.000001000.00000 115 D33 0.00483 0.01250 0.000001000.00000 116 D34 0.02964 0.01496 0.000001000.00000 117 D35 -0.01970 -0.03915 0.000001000.00000 118 D36 -0.01810 0.00091 0.000001000.00000 119 D37 -0.17722 0.06224 0.000001000.00000 120 D38 -0.17562 0.10231 0.000001000.00000 121 D39 -0.15081 0.10478 0.000001000.00000 122 D40 0.01859 -0.03439 0.000001000.00000 123 D41 -0.00108 -0.02936 0.000001000.00000 124 D42 0.01212 -0.01543 0.000001000.00000 125 D43 0.03787 -0.00943 0.000001000.00000 126 D44 0.01820 -0.00440 0.000001000.00000 127 D45 0.03140 0.00953 0.000001000.00000 128 D46 0.03596 -0.01881 0.000001000.00000 129 D47 0.01629 -0.01378 0.000001000.00000 130 D48 0.02948 0.00015 0.000001000.00000 131 D49 -0.05536 0.06686 0.000001000.00000 132 D50 -0.05065 0.06508 0.000001000.00000 133 D51 -0.05169 0.07393 0.000001000.00000 134 D52 0.03100 -0.03979 0.000001000.00000 135 D53 0.05685 -0.05259 0.000001000.00000 136 D54 0.14235 -0.12072 0.000001000.00000 137 D55 0.16820 -0.13352 0.000001000.00000 138 D56 -0.03128 0.05973 0.000001000.00000 139 D57 -0.00544 0.04693 0.000001000.00000 140 D58 -0.04691 0.04072 0.000001000.00000 141 D59 -0.04664 0.02696 0.000001000.00000 142 D60 -0.04369 0.01121 0.000001000.00000 143 D61 -0.15997 0.13294 0.000001000.00000 144 D62 -0.15970 0.11919 0.000001000.00000 145 D63 -0.15675 0.10344 0.000001000.00000 146 D64 0.01010 -0.04479 0.000001000.00000 147 D65 0.01037 -0.05855 0.000001000.00000 148 D66 0.01332 -0.07429 0.000001000.00000 149 D67 0.01453 -0.01416 0.000001000.00000 150 D68 0.03116 0.01118 0.000001000.00000 151 D69 -0.00814 -0.00595 0.000001000.00000 152 D70 0.00849 0.01940 0.000001000.00000 153 D71 -0.04380 0.05540 0.000001000.00000 154 D72 -0.14702 0.12878 0.000001000.00000 155 D73 0.02807 -0.06024 0.000001000.00000 156 D74 -0.06451 0.03881 0.000001000.00000 157 D75 -0.16773 0.11219 0.000001000.00000 158 D76 0.00736 -0.07683 0.000001000.00000 159 D77 -0.05588 0.05819 0.000001000.00000 160 D78 -0.03867 0.08248 0.000001000.00000 161 D79 -0.00210 -0.00044 0.000001000.00000 162 D80 -0.01133 0.01058 0.000001000.00000 163 D81 -0.00219 0.00303 0.000001000.00000 164 D82 0.11548 -0.10956 0.000001000.00000 165 D83 0.10625 -0.09855 0.000001000.00000 166 D84 0.11539 -0.10610 0.000001000.00000 167 D85 -0.05619 0.06963 0.000001000.00000 168 D86 -0.06542 0.08064 0.000001000.00000 169 D87 -0.05628 0.07309 0.000001000.00000 170 D88 0.03134 -0.01828 0.000001000.00000 171 D89 0.03029 0.00092 0.000001000.00000 172 D90 0.01876 0.02188 0.000001000.00000 173 D91 0.04481 -0.04069 0.000001000.00000 174 D92 0.04377 -0.02148 0.000001000.00000 175 D93 0.03224 -0.00052 0.000001000.00000 176 D94 0.03505 -0.02535 0.000001000.00000 177 D95 0.03400 -0.00615 0.000001000.00000 178 D96 0.02247 0.01482 0.000001000.00000 179 D97 0.01572 0.05186 0.000001000.00000 180 D98 0.03295 0.00729 0.000001000.00000 181 D99 0.02090 0.02873 0.000001000.00000 182 D100 -0.12405 0.03879 0.000001000.00000 RFO step: Lambda0=3.697679249D-08 Lambda=-1.51101062D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.08500094 RMS(Int)= 0.00614529 Iteration 2 RMS(Cart)= 0.00676915 RMS(Int)= 0.00208502 Iteration 3 RMS(Cart)= 0.00004647 RMS(Int)= 0.00208446 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00208446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66199 0.00007 0.00000 0.00085 0.00169 2.66368 R2 2.66275 0.00008 0.00000 0.00039 0.00070 2.66345 R3 2.30627 0.00027 0.00000 0.00411 0.00411 2.31039 R4 2.30655 -0.00007 0.00000 -0.00241 -0.00241 2.30414 R5 2.81463 -0.00006 0.00000 -0.00870 -0.00849 2.80614 R6 2.66167 0.00000 0.00000 -0.00144 -0.00463 2.65704 R7 4.07633 0.00016 0.00000 0.04793 0.04518 4.12151 R8 2.06590 -0.00001 0.00000 -0.00270 -0.00314 2.06276 R9 2.81362 0.00016 0.00000 0.01034 0.00900 2.82262 R10 4.09687 -0.00019 0.00000 -0.03613 -0.03994 4.05692 R11 2.06523 0.00002 0.00000 0.00180 0.00180 2.06703 R12 5.88006 -0.00025 0.00000 -0.02080 -0.01747 5.86259 R13 2.63287 -0.00003 0.00000 -0.00112 -0.00124 2.63162 R14 2.81774 -0.00008 0.00000 -0.01077 -0.01396 2.80378 R15 2.08351 -0.00009 0.00000 -0.00471 -0.00471 2.07881 R16 2.64010 0.00007 0.00000 0.00115 0.00251 2.64260 R17 2.07990 -0.00002 0.00000 -0.00091 -0.00091 2.07899 R18 2.63177 0.00015 0.00000 0.00749 0.00751 2.63928 R19 2.08012 -0.00003 0.00000 0.00205 0.00147 2.08159 R20 2.81540 0.00057 0.00000 0.02786 0.02842 2.84382 R21 2.08269 0.00013 0.00000 0.00650 0.00650 2.08919 R22 2.87855 -0.00026 0.00000 -0.01646 -0.01531 2.86324 R23 2.12096 0.00008 0.00000 0.00451 0.00451 2.12547 R24 2.12795 0.00007 0.00000 0.00097 0.00097 2.12892 R25 2.12784 -0.00007 0.00000 -0.00242 -0.00242 2.12542 R26 2.12150 -0.00002 0.00000 -0.00541 -0.00382 2.11768 R27 4.16010 0.00032 0.00000 0.21513 0.21865 4.37874 A1 1.88428 0.00000 0.00000 -0.00055 -0.00104 1.88324 A2 2.02891 -0.00002 0.00000 -0.00159 -0.00133 2.02758 A3 1.90263 0.00002 0.00000 0.00267 0.00218 1.90481 A4 2.35158 0.00000 0.00000 -0.00107 -0.00083 2.35075 A5 1.86751 0.00002 0.00000 0.00260 0.00255 1.87006 A6 1.74929 -0.00004 0.00000 -0.04142 -0.04058 1.70871 A7 2.10365 0.00000 0.00000 0.01576 0.01910 2.12276 A8 1.87947 -0.00004 0.00000 0.00127 -0.00031 1.87917 A9 2.20104 -0.00002 0.00000 -0.01062 -0.01326 2.18778 A10 1.54245 0.00005 0.00000 0.02098 0.02073 1.56318 A11 1.86732 0.00001 0.00000 -0.00223 -0.00091 1.86641 A12 1.87567 0.00004 0.00000 -0.00796 -0.01092 1.86475 A13 2.20252 -0.00004 0.00000 -0.00019 -0.00118 2.20134 A14 1.75567 -0.00005 0.00000 0.04665 0.04656 1.80223 A15 2.10183 0.00002 0.00000 -0.01014 -0.00992 2.09191 A16 1.54138 0.00001 0.00000 -0.00980 -0.00863 1.53275 A17 2.02787 0.00005 0.00000 0.00360 0.00446 2.03233 A18 1.90300 -0.00007 0.00000 -0.00262 -0.00309 1.89992 A19 1.63738 -0.00010 0.00000 0.07085 0.07162 1.70900 A20 2.35225 0.00002 0.00000 -0.00104 -0.00145 2.35081 A21 1.57270 -0.00002 0.00000 -0.03618 -0.03519 1.53751 A22 1.52559 0.00004 0.00000 -0.01339 -0.01522 1.51037 A23 1.69648 -0.00007 0.00000 0.01107 0.01170 1.70818 A24 1.65009 0.00004 0.00000 0.02521 0.02073 1.67082 A25 1.71298 -0.00001 0.00000 -0.02411 -0.02209 1.69089 A26 2.09235 0.00009 0.00000 -0.01311 -0.01314 2.07921 A27 2.09310 -0.00004 0.00000 0.00299 0.00326 2.09635 A28 2.02865 -0.00003 0.00000 0.00523 0.00569 2.03434 A29 2.06348 0.00004 0.00000 -0.00378 -0.00596 2.05752 A30 2.10707 -0.00002 0.00000 0.00325 0.00413 2.11120 A31 2.10022 -0.00003 0.00000 -0.00075 0.00048 2.10070 A32 2.06338 -0.00010 0.00000 -0.00710 -0.00768 2.05570 A33 2.10057 0.00005 0.00000 0.00174 0.00180 2.10237 A34 2.10787 0.00004 0.00000 0.00154 0.00161 2.10948 A35 1.68911 0.00002 0.00000 0.00205 0.00243 1.69155 A36 1.65192 0.00002 0.00000 -0.00557 -0.00891 1.64301 A37 1.71128 -0.00002 0.00000 0.01130 0.01185 1.72313 A38 2.09311 -0.00004 0.00000 0.01362 0.01327 2.10638 A39 2.09490 -0.00002 0.00000 -0.01026 -0.01056 2.08434 A40 2.02898 0.00006 0.00000 -0.00623 -0.00464 2.02433 A41 1.98257 -0.00008 0.00000 -0.00097 -0.00707 1.97550 A42 1.92068 0.00010 0.00000 0.00632 0.00628 1.92696 A43 1.87461 0.00010 0.00000 0.02106 0.02470 1.89931 A44 1.91924 -0.00005 0.00000 -0.01315 -0.01036 1.90888 A45 1.90445 -0.00005 0.00000 -0.01049 -0.00962 1.89483 A46 1.85752 -0.00001 0.00000 -0.00225 -0.00342 1.85410 A47 1.98135 0.00010 0.00000 -0.00347 -0.00788 1.97347 A48 1.87645 -0.00002 0.00000 -0.00707 -0.00459 1.87186 A49 1.91968 0.00002 0.00000 0.01281 0.00952 1.92920 A50 1.90485 -0.00004 0.00000 -0.00969 -0.00993 1.89492 A51 1.91832 -0.00009 0.00000 0.00459 0.00965 1.92797 A52 1.85866 0.00003 0.00000 0.00271 0.00315 1.86181 A53 1.20729 0.00005 0.00000 0.00903 0.00727 1.21457 A54 1.75137 0.00000 0.00000 -0.08784 -0.09485 1.65652 A55 1.83738 -0.00006 0.00000 0.06338 0.05073 1.88811 D1 -3.12243 -0.00002 0.00000 0.00953 0.00867 -3.11376 D2 0.00912 0.00001 0.00000 0.01036 0.01060 0.01972 D3 3.12495 0.00001 0.00000 -0.00551 -0.00481 3.12013 D4 -0.00662 -0.00005 0.00000 -0.00061 -0.00011 -0.00673 D5 -1.55251 -0.00005 0.00000 -0.01061 -0.00809 -1.56060 D6 -0.00822 0.00004 0.00000 -0.01653 -0.01751 -0.02573 D7 1.95017 -0.00002 0.00000 -0.03104 -0.03310 1.91708 D8 -2.68919 0.00002 0.00000 -0.02774 -0.02961 -2.71880 D9 3.12069 0.00008 0.00000 -0.01549 -0.01506 3.10562 D10 -1.20410 0.00002 0.00000 -0.03000 -0.03065 -1.23475 D11 0.43972 0.00006 0.00000 -0.02670 -0.02716 0.41256 D12 0.00400 -0.00006 0.00000 0.01555 0.01676 0.02076 D13 1.87702 -0.00009 0.00000 0.06393 0.06433 1.94135 D14 -2.64211 -0.00007 0.00000 0.04445 0.04370 -2.59841 D15 -1.86349 -0.00001 0.00000 0.06069 0.06153 -1.80196 D16 0.00953 -0.00004 0.00000 0.10907 0.10910 0.11863 D17 1.77359 -0.00001 0.00000 0.08959 0.08847 1.86205 D18 2.65184 -0.00004 0.00000 0.03688 0.04071 2.69255 D19 -1.75832 -0.00007 0.00000 0.08526 0.08828 -1.67004 D20 0.00573 -0.00004 0.00000 0.06578 0.06765 0.07338 D21 -0.95571 0.00008 0.00000 -0.07683 -0.07698 -1.03269 D22 -3.06612 0.00000 0.00000 -0.07021 -0.06995 -3.13607 D23 1.16904 0.00002 0.00000 -0.07671 -0.07607 1.09297 D24 0.99341 0.00008 0.00000 -0.09075 -0.09069 0.90272 D25 -1.11701 0.00000 0.00000 -0.08412 -0.08366 -1.20066 D26 3.11816 0.00002 0.00000 -0.09063 -0.08978 3.02838 D27 -3.06319 0.00007 0.00000 -0.09386 -0.09694 3.12305 D28 1.10958 -0.00001 0.00000 -0.08724 -0.08992 1.01967 D29 -0.93844 0.00001 0.00000 -0.09374 -0.09604 -1.03447 D30 -2.43995 0.00010 0.00000 0.16518 0.16684 -2.27311 D31 1.25573 0.00007 0.00000 0.14592 0.14565 1.40138 D32 0.00146 0.00007 0.00000 -0.00977 -0.01084 -0.00938 D33 -3.12746 -0.00001 0.00000 -0.00362 -0.00496 -3.13242 D34 1.62713 -0.00002 0.00000 0.06067 0.05979 1.68692 D35 -1.95529 0.00004 0.00000 -0.01926 -0.01786 -1.97315 D36 1.19897 -0.00004 0.00000 -0.01310 -0.01198 1.18700 D37 2.68190 0.00006 0.00000 -0.03346 -0.03300 2.64890 D38 -0.44702 -0.00002 0.00000 -0.02730 -0.02712 -0.47414 D39 -1.97561 -0.00003 0.00000 0.03699 0.03763 -1.93798 D40 -1.01044 -0.00001 0.00000 -0.09833 -0.09930 -1.10974 D41 1.09987 -0.00005 0.00000 -0.08513 -0.08703 1.01283 D42 -3.13488 0.00001 0.00000 -0.09077 -0.09169 3.05662 D43 0.93988 0.00000 0.00000 -0.08410 -0.08464 0.85524 D44 3.05019 -0.00004 0.00000 -0.07090 -0.07237 2.97782 D45 -1.18456 0.00002 0.00000 -0.07653 -0.07703 -1.26159 D46 3.04577 0.00001 0.00000 -0.09283 -0.09280 2.95297 D47 -1.12711 -0.00002 0.00000 -0.07963 -0.08053 -1.20764 D48 0.92133 0.00004 0.00000 -0.08526 -0.08519 0.83614 D49 1.63944 -0.00001 0.00000 -0.07269 -0.07359 1.56584 D50 -2.61464 0.00003 0.00000 -0.06932 -0.07047 -2.68512 D51 -0.26149 0.00005 0.00000 -0.06756 -0.06761 -0.32910 D52 -1.14736 -0.00004 0.00000 0.00129 0.00345 -1.14391 D53 1.82615 -0.00003 0.00000 -0.00741 -0.00535 1.82080 D54 0.58887 -0.00002 0.00000 0.03465 0.03166 0.62054 D55 -2.72080 -0.00001 0.00000 0.02595 0.02287 -2.69793 D56 -2.95799 0.00003 0.00000 0.02215 0.02146 -2.93652 D57 0.01552 0.00004 0.00000 0.01345 0.01267 0.02819 D58 1.20025 -0.00004 0.00000 -0.12982 -0.13032 1.06992 D59 -2.97425 -0.00004 0.00000 -0.14911 -0.15070 -3.12495 D60 -0.95722 -0.00001 0.00000 -0.14310 -0.14453 -1.10175 D61 -0.56241 0.00000 0.00000 -0.15538 -0.15362 -0.71603 D62 1.54628 0.00000 0.00000 -0.17467 -0.17399 1.37229 D63 -2.71988 0.00004 0.00000 -0.16866 -0.16782 -2.88770 D64 2.96998 -0.00004 0.00000 -0.14302 -0.14342 2.82656 D65 -1.20451 -0.00004 0.00000 -0.16231 -0.16380 -1.36831 D66 0.81252 -0.00001 0.00000 -0.15630 -0.15763 0.65489 D67 -0.00127 0.00006 0.00000 0.04250 0.04191 0.04064 D68 2.98017 0.00002 0.00000 0.01588 0.01459 2.99476 D69 -2.97546 0.00005 0.00000 0.05076 0.05028 -2.92518 D70 0.00598 0.00001 0.00000 0.02414 0.02296 0.02894 D71 1.14680 0.00002 0.00000 0.00347 0.00287 1.14967 D72 -0.58731 -0.00001 0.00000 0.00584 0.00901 -0.57829 D73 2.95130 0.00000 0.00000 0.01545 0.01559 2.96690 D74 -1.83394 0.00006 0.00000 0.03019 0.03029 -1.80364 D75 2.71514 0.00004 0.00000 0.03256 0.03644 2.75157 D76 -0.02944 0.00005 0.00000 0.04218 0.04301 0.01358 D77 -1.74119 -0.00002 0.00000 0.05458 0.05437 -1.68681 D78 1.23613 -0.00008 0.00000 0.02647 0.02535 1.26148 D79 -1.19283 -0.00001 0.00000 -0.12746 -0.12763 -1.32047 D80 0.96750 -0.00006 0.00000 -0.14058 -0.14155 0.82594 D81 2.98268 0.00004 0.00000 -0.12830 -0.12822 2.85446 D82 0.56246 0.00002 0.00000 -0.12582 -0.12772 0.43474 D83 2.72279 -0.00003 0.00000 -0.13894 -0.14164 2.58115 D84 -1.54521 0.00007 0.00000 -0.12666 -0.12830 -1.67352 D85 -2.96166 0.00000 0.00000 -0.13620 -0.13557 -3.09724 D86 -0.80133 -0.00005 0.00000 -0.14932 -0.14949 -0.95082 D87 1.21385 0.00004 0.00000 -0.13704 -0.13616 1.07769 D88 -0.00017 -0.00002 0.00000 0.18711 0.18582 0.18565 D89 -2.09280 -0.00002 0.00000 0.20515 0.20343 -1.88938 D90 2.15804 0.00001 0.00000 0.20487 0.19995 2.35799 D91 -2.16129 -0.00005 0.00000 0.18963 0.19056 -1.97074 D92 2.02926 -0.00006 0.00000 0.20767 0.20817 2.23743 D93 -0.00308 -0.00003 0.00000 0.20739 0.20469 0.20161 D94 2.09063 0.00002 0.00000 0.20586 0.20581 2.29643 D95 -0.00200 0.00001 0.00000 0.22390 0.22341 0.22141 D96 -2.03435 0.00004 0.00000 0.22362 0.21994 -1.81441 D97 0.58777 0.00003 0.00000 0.15935 0.15354 0.74131 D98 -1.60603 -0.00004 0.00000 0.15148 0.14987 -1.45616 D99 2.61601 0.00003 0.00000 0.15903 0.15476 2.77077 D100 0.35070 -0.00007 0.00000 -0.23756 -0.23522 0.11547 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.422190 0.001800 NO RMS Displacement 0.086706 0.001200 NO Predicted change in Energy=-1.157919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.977363 -7.131809 0.537369 2 8 0 -3.108771 -7.111147 -0.150158 3 8 0 1.096127 -6.627051 1.197274 4 6 0 -0.007251 -6.185444 0.924829 5 6 0 -0.609030 -4.828398 0.888031 6 6 0 -1.934556 -4.974687 0.442447 7 6 0 -2.163504 -6.435327 0.229970 8 6 0 -0.669399 -4.468765 3.038335 9 6 0 -1.470511 -5.552066 3.390472 10 6 0 -2.791638 -5.564865 2.932216 11 6 0 -3.205744 -4.514478 2.110130 12 6 0 -2.646871 -3.129326 2.293667 13 6 0 -1.279266 -3.119372 2.945799 14 1 0 0.416682 -4.507025 3.208898 15 1 0 -1.037898 -6.445307 3.865135 16 1 0 -3.420455 -6.459297 3.066175 17 1 0 -4.183619 -4.578382 1.598348 18 1 0 -2.593073 -2.594071 1.305907 19 1 0 -1.385634 -2.728769 3.995139 20 1 0 -0.593965 -2.414293 2.408181 21 1 0 -3.355064 -2.533856 2.936353 22 1 0 0.003833 -3.933668 0.764029 23 1 0 -2.503671 -4.243963 -0.139451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.239647 0.000000 3 O 2.233746 4.441970 0.000000 4 C 1.409557 3.410564 1.219298 0.000000 5 C 2.358884 3.540831 2.497668 1.484947 0.000000 6 C 2.361864 2.508869 3.533427 2.326613 1.406045 7 C 1.409436 1.222604 3.405530 2.279188 2.330591 8 C 3.666262 4.806164 3.341375 2.802202 2.181007 9 C 3.298330 4.201273 3.543069 2.936272 2.743730 10 C 3.388539 3.463033 4.387822 3.488199 3.079749 11 C 3.780170 3.443980 4.878767 3.798345 2.887040 12 C 4.678858 4.694735 5.238911 4.263938 3.002574 13 C 4.689491 5.372737 4.582973 3.886275 2.757607 14 H 3.996238 5.522095 3.000464 2.865969 2.557693 15 H 3.398379 4.566666 3.421195 3.126526 3.414890 16 H 3.579921 3.296492 4.890854 4.038604 3.912577 17 H 4.233881 3.259981 5.677467 4.525299 3.653046 18 H 4.877728 4.773892 5.466894 4.441808 3.017161 19 H 5.613343 6.273590 5.402202 4.824453 3.829579 20 H 5.089389 5.910143 4.697875 4.094648 2.852890 21 H 5.705240 5.526193 6.292197 5.346791 4.123257 22 H 3.352943 4.540970 2.938558 2.257537 1.091567 23 H 3.335769 2.930359 4.519346 3.336788 2.233147 6 7 8 9 10 6 C 0.000000 7 C 1.493665 0.000000 8 C 2.931759 3.739871 0.000000 9 C 3.039663 3.353977 1.392595 0.000000 10 C 2.698490 2.907644 2.390940 1.398405 0.000000 11 C 2.146830 2.882868 2.701241 2.393094 1.396647 12 C 2.709200 3.927102 2.501804 2.908001 2.522014 13 C 3.184080 4.376432 1.483699 2.480384 2.875394 14 H 3.660639 4.387451 1.100058 2.164851 3.389527 15 H 3.831646 3.805459 2.173961 1.100155 2.172814 16 H 3.360940 3.102348 3.395778 2.174976 1.101529 17 H 2.559581 3.066198 3.799385 3.394219 2.165633 18 H 2.616589 4.012159 3.196296 3.788837 3.392628 19 H 4.238759 5.340426 2.110937 2.888569 3.339175 20 H 3.495269 4.834953 2.150265 3.402770 3.876917 21 H 3.767634 4.895488 3.311657 3.587109 3.082934 22 H 2.223619 3.352740 2.431469 3.419226 3.895702 23 H 1.093826 2.248169 3.676060 3.903704 3.356016 11 12 13 14 15 11 C 0.000000 12 C 1.504882 0.000000 13 C 2.521107 1.515163 0.000000 14 H 3.785409 3.481532 2.207044 0.000000 15 H 3.392301 4.006749 3.459087 2.510655 0.000000 16 H 2.177716 3.504841 3.969167 4.307594 2.512989 17 H 1.105551 2.223697 3.518465 4.874601 4.303405 18 H 2.170277 1.124750 2.165935 4.042202 4.878549 19 H 3.170933 2.155498 1.124722 2.651173 3.735034 20 H 3.364670 2.176880 1.120628 2.458065 4.309161 21 H 2.151233 1.126574 2.156816 4.265413 4.640188 22 H 3.528557 3.164330 2.658861 2.544911 4.124366 23 H 2.372066 2.680109 3.504659 4.450742 4.799074 16 17 18 19 20 16 H 0.000000 17 H 2.504951 0.000000 18 H 4.327018 2.559853 0.000000 19 H 4.349749 4.122425 2.950935 0.000000 20 H 4.978360 4.269043 2.289926 1.801130 0.000000 21 H 3.928132 2.580087 1.800725 2.244475 2.813704 22 H 4.837813 4.318159 2.971880 3.717859 2.317131 23 H 4.003028 2.440083 2.195266 4.543198 3.672206 21 22 23 21 H 0.000000 22 H 4.238001 0.000000 23 H 3.620761 2.683307 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.160816 -0.049499 0.225916 2 8 0 -2.010696 2.180193 0.077735 3 8 0 -1.905179 -2.260315 0.034703 4 6 0 -1.445005 -1.167274 -0.248471 5 6 0 -0.263912 -0.698689 -1.016921 6 6 0 -0.304363 0.706760 -1.023105 7 6 0 -1.502649 1.111096 -0.228337 8 6 0 1.277438 -1.310323 0.399743 9 6 0 0.842284 -0.561377 1.490175 10 6 0 0.896862 0.832368 1.390011 11 6 0 1.337734 1.381609 0.183948 12 6 0 2.378214 0.678450 -0.645292 13 6 0 2.422284 -0.816844 -0.404724 14 1 0 1.075152 -2.390748 0.356264 15 1 0 0.317049 -1.038319 2.331005 16 1 0 0.438461 1.466274 2.165510 17 1 0 1.235813 2.469096 0.012986 18 1 0 2.206649 0.875406 -1.739291 19 1 0 3.360433 -1.060352 0.165871 20 1 0 2.485599 -1.368578 -1.378063 21 1 0 3.389747 1.110814 -0.402327 22 1 0 0.204485 -1.320402 -1.782163 23 1 0 0.066813 1.359120 -1.818788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571103 0.8517681 0.6489097 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2308108607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.018089 -0.000625 -0.005961 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503554741873E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 8 -0.002194773 0.000381181 -0.000677573 2 8 0.004491759 0.002783288 0.001975878 3 8 0.002923400 -0.001434924 0.000899613 4 6 -0.000872342 0.000196985 0.000151012 5 6 -0.000288562 0.001086072 0.001465414 6 6 -0.004063405 -0.001396726 -0.001537372 7 6 -0.002180449 -0.001226164 -0.001052355 8 6 0.003773374 -0.003795300 0.001028459 9 6 -0.001458062 -0.001534925 -0.001575724 10 6 0.001488769 0.003291130 -0.002831140 11 6 -0.000337952 0.006388196 0.002110812 12 6 -0.006903503 -0.005944753 -0.003019276 13 6 0.001463449 0.002182010 0.000344197 14 1 0.001715756 -0.000294325 0.000569680 15 1 0.000019580 0.000017533 0.000369112 16 1 0.000187541 0.001116738 0.000116304 17 1 0.002349167 0.000803086 0.000649457 18 1 -0.001801100 -0.001674581 0.000512834 19 1 0.001132160 0.001026278 0.001780550 20 1 0.000296776 0.000451701 -0.000970765 21 1 -0.001045581 -0.002362357 -0.000998852 22 1 0.001316608 -0.000050939 0.000935342 23 1 -0.000012613 -0.000009205 -0.000245610 ------------------------------------------------------------------- Cartesian Forces: Max 0.006903503 RMS 0.002147114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009713958 RMS 0.001296347 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 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 --- -0.05366 0.00104 0.00377 0.00722 0.01119 Eigenvalues --- 0.01849 0.01978 0.02152 0.02522 0.02766 Eigenvalues --- 0.03026 0.03213 0.03322 0.03581 0.03791 Eigenvalues --- 0.04076 0.04646 0.05026 0.05391 0.05698 Eigenvalues --- 0.06192 0.06448 0.06819 0.07112 0.07386 Eigenvalues --- 0.07768 0.08198 0.08834 0.10149 0.10464 Eigenvalues --- 0.10955 0.11820 0.13821 0.14121 0.15058 Eigenvalues --- 0.15945 0.18501 0.18896 0.21328 0.25025 Eigenvalues --- 0.25246 0.27652 0.28875 0.30241 0.30887 Eigenvalues --- 0.31302 0.31380 0.31581 0.32076 0.32683 Eigenvalues --- 0.32826 0.33000 0.33035 0.34095 0.34495 Eigenvalues --- 0.35937 0.41639 0.43274 0.48749 0.51902 Eigenvalues --- 0.61605 0.96519 1.016211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 R6 D19 R12 1 0.48168 0.47427 -0.14057 0.14050 0.13439 D55 D61 D72 D14 D62 1 -0.13291 0.13280 0.13094 -0.12998 0.12229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00155 -0.02065 -0.00039 -0.05366 2 R2 0.00253 -0.01737 -0.00107 0.00104 3 R3 -0.00046 -0.01863 0.00001 0.00377 4 R4 0.00059 -0.02015 0.00008 0.00722 5 R5 0.00665 -0.01717 -0.00001 0.01119 6 R6 0.06982 -0.14057 0.00004 0.01849 7 R7 -0.19620 0.47427 -0.00048 0.01978 8 R8 0.01137 -0.00241 0.00009 0.02152 9 R9 0.01032 -0.02251 -0.00030 0.02522 10 R10 -0.19702 0.48168 0.00026 0.02766 11 R11 0.01263 -0.00915 -0.00002 0.03026 12 R12 0.43183 0.13439 -0.00005 0.03213 13 R13 0.05118 -0.11192 -0.00060 0.03322 14 R14 0.01422 -0.01291 -0.00028 0.03581 15 R15 0.00799 -0.00416 0.00037 0.03791 16 R16 -0.03673 0.06610 0.00015 0.04076 17 R17 -0.00285 0.00104 -0.00008 0.04646 18 R18 0.04634 -0.09600 -0.00008 0.05026 19 R19 -0.00952 0.00238 -0.00035 0.05391 20 R20 0.02132 -0.01138 0.00048 0.05698 21 R21 0.00629 -0.00347 -0.00004 0.06192 22 R22 0.00775 -0.00230 -0.00103 0.06448 23 R23 -0.00227 0.00088 0.00080 0.06819 24 R24 -0.00317 -0.00027 -0.00046 0.07112 25 R25 -0.00223 0.00275 0.00106 0.07386 26 R26 -0.00319 -0.00769 -0.00031 0.07768 27 R27 0.22655 0.06549 0.00023 0.08198 28 A1 0.01198 -0.02162 0.00357 0.08834 29 A2 0.00082 -0.00288 -0.00135 0.10149 30 A3 0.00237 -0.00343 -0.00039 0.10464 31 A4 -0.00328 0.00629 0.00150 0.10955 32 A5 -0.00561 0.01436 0.00021 0.11820 33 A6 0.07802 -0.03421 -0.00084 0.13821 34 A7 -0.02194 0.02786 -0.00159 0.14121 35 A8 0.00051 -0.01855 0.00054 0.15058 36 A9 -0.05545 0.02849 0.00051 0.15945 37 A10 0.09200 -0.08854 0.00061 0.18501 38 A11 -0.01381 0.01865 0.00040 0.18896 39 A12 -0.00315 0.00073 0.00072 0.21328 40 A13 -0.05051 0.01765 -0.00123 0.25025 41 A14 0.07723 0.00979 0.00524 0.25246 42 A15 -0.02816 0.01023 0.00596 0.27652 43 A16 0.09918 -0.09225 -0.00470 0.28875 44 A17 -0.00317 -0.00312 -0.00073 0.30241 45 A18 0.00548 -0.00565 -0.00134 0.30887 46 A19 0.04555 0.04071 0.00165 0.31302 47 A20 -0.00231 0.00822 0.00307 0.31380 48 A21 0.06404 0.00111 0.00289 0.31581 49 A22 -0.10374 -0.00256 -0.00718 0.32076 50 A23 0.06923 -0.06235 0.00207 0.32683 51 A24 0.06471 -0.04181 -0.00754 0.32826 52 A25 0.02746 -0.05885 0.00034 0.33000 53 A26 -0.04645 0.02435 -0.00106 0.33035 54 A27 -0.01565 0.03048 0.00113 0.34095 55 A28 -0.00323 0.01115 -0.00130 0.34495 56 A29 -0.02045 0.02828 0.00022 0.35937 57 A30 -0.00406 0.00789 0.00079 0.41639 58 A31 0.02886 -0.03787 -0.00272 0.43274 59 A32 -0.01137 0.02219 -0.00023 0.48749 60 A33 0.03217 -0.05671 0.00089 0.51902 61 A34 -0.01661 0.03836 -0.00044 0.61605 62 A35 0.07848 -0.08357 0.00621 0.96519 63 A36 0.05754 -0.02638 -0.00207 1.01621 64 A37 0.02406 -0.05536 0.000001000.00000 65 A38 -0.04404 0.02180 0.000001000.00000 66 A39 -0.01751 0.01412 0.000001000.00000 67 A40 -0.00159 0.02924 0.000001000.00000 68 A41 -0.01501 0.00860 0.000001000.00000 69 A42 -0.00602 0.01539 0.000001000.00000 70 A43 0.00651 -0.00913 0.000001000.00000 71 A44 0.00674 -0.00601 0.000001000.00000 72 A45 0.00368 -0.00175 0.000001000.00000 73 A46 0.00555 -0.00851 0.000001000.00000 74 A47 -0.01865 0.03114 0.000001000.00000 75 A48 0.00917 -0.02163 0.000001000.00000 76 A49 -0.01027 0.01466 0.000001000.00000 77 A50 0.00626 -0.01189 0.000001000.00000 78 A51 0.01363 -0.00707 0.000001000.00000 79 A52 0.00118 -0.00857 0.000001000.00000 80 A53 -0.07171 0.04722 0.000001000.00000 81 A54 -0.02751 0.03541 0.000001000.00000 82 A55 -0.09024 0.08086 0.000001000.00000 83 D1 -0.00379 -0.10485 0.000001000.00000 84 D2 -0.01240 -0.10629 0.000001000.00000 85 D3 0.00504 0.05100 0.000001000.00000 86 D4 0.00531 0.08254 0.000001000.00000 87 D5 0.09962 0.07221 0.000001000.00000 88 D6 0.01548 0.08905 0.000001000.00000 89 D7 0.04459 0.05969 0.000001000.00000 90 D8 0.19892 -0.06189 0.000001000.00000 91 D9 0.00466 0.08716 0.000001000.00000 92 D10 0.03376 0.05781 0.000001000.00000 93 D11 0.18809 -0.06377 0.000001000.00000 94 D12 -0.01180 -0.03667 0.000001000.00000 95 D13 0.06824 -0.01719 0.000001000.00000 96 D14 0.17392 -0.12998 0.000001000.00000 97 D15 -0.09736 0.00333 0.000001000.00000 98 D16 -0.01733 0.02281 0.000001000.00000 99 D17 0.08836 -0.08998 0.000001000.00000 100 D18 -0.19222 0.12102 0.000001000.00000 101 D19 -0.11218 0.14050 0.000001000.00000 102 D20 -0.00650 0.02771 0.000001000.00000 103 D21 -0.02130 -0.01579 0.000001000.00000 104 D22 -0.00143 -0.01931 0.000001000.00000 105 D23 -0.01521 -0.01242 0.000001000.00000 106 D24 0.00350 -0.01872 0.000001000.00000 107 D25 0.02336 -0.02223 0.000001000.00000 108 D26 0.00959 -0.01534 0.000001000.00000 109 D27 -0.01972 -0.02730 0.000001000.00000 110 D28 0.00014 -0.03082 0.000001000.00000 111 D29 -0.01363 -0.02393 0.000001000.00000 112 D30 -0.09998 0.11262 0.000001000.00000 113 D31 0.10266 -0.06307 0.000001000.00000 114 D32 0.00443 -0.02700 0.000001000.00000 115 D33 0.00476 0.01290 0.000001000.00000 116 D34 0.01756 0.01526 0.000001000.00000 117 D35 -0.01980 -0.03912 0.000001000.00000 118 D36 -0.01947 0.00079 0.000001000.00000 119 D37 -0.17572 0.06173 0.000001000.00000 120 D38 -0.17539 0.10164 0.000001000.00000 121 D39 -0.16260 0.10400 0.000001000.00000 122 D40 0.03386 -0.03528 0.000001000.00000 123 D41 0.01224 -0.03132 0.000001000.00000 124 D42 0.02650 -0.01575 0.000001000.00000 125 D43 0.05019 -0.01009 0.000001000.00000 126 D44 0.02857 -0.00613 0.000001000.00000 127 D45 0.04283 0.00944 0.000001000.00000 128 D46 0.05318 -0.02173 0.000001000.00000 129 D47 0.03155 -0.01777 0.000001000.00000 130 D48 0.04581 -0.00220 0.000001000.00000 131 D49 -0.04732 0.06347 0.000001000.00000 132 D50 -0.04018 0.06177 0.000001000.00000 133 D51 -0.03896 0.07019 0.000001000.00000 134 D52 0.03229 -0.03828 0.000001000.00000 135 D53 0.06297 -0.05291 0.000001000.00000 136 D54 0.13769 -0.11828 0.000001000.00000 137 D55 0.16837 -0.13291 0.000001000.00000 138 D56 -0.03938 0.06232 0.000001000.00000 139 D57 -0.00870 0.04769 0.000001000.00000 140 D58 -0.02714 0.04077 0.000001000.00000 141 D59 -0.02444 0.03026 0.000001000.00000 142 D60 -0.02326 0.01551 0.000001000.00000 143 D61 -0.13581 0.13280 0.000001000.00000 144 D62 -0.13312 0.12229 0.000001000.00000 145 D63 -0.13193 0.10755 0.000001000.00000 146 D64 0.03753 -0.04590 0.000001000.00000 147 D65 0.04022 -0.05641 0.000001000.00000 148 D66 0.04141 -0.07115 0.000001000.00000 149 D67 0.00729 -0.01582 0.000001000.00000 150 D68 0.03023 0.01136 0.000001000.00000 151 D69 -0.01976 -0.00606 0.000001000.00000 152 D70 0.00318 0.02112 0.000001000.00000 153 D71 -0.04380 0.05265 0.000001000.00000 154 D72 -0.15098 0.13094 0.000001000.00000 155 D73 0.02792 -0.05999 0.000001000.00000 156 D74 -0.07234 0.03607 0.000001000.00000 157 D75 -0.17951 0.11436 0.000001000.00000 158 D76 -0.00061 -0.07657 0.000001000.00000 159 D77 -0.06781 0.05426 0.000001000.00000 160 D78 -0.04337 0.08011 0.000001000.00000 161 D79 0.01942 0.00220 0.000001000.00000 162 D80 0.01286 0.01213 0.000001000.00000 163 D81 0.01996 0.00522 0.000001000.00000 164 D82 0.13922 -0.10845 0.000001000.00000 165 D83 0.13266 -0.09852 0.000001000.00000 166 D84 0.13976 -0.10544 0.000001000.00000 167 D85 -0.03692 0.07294 0.000001000.00000 168 D86 -0.04348 0.08287 0.000001000.00000 169 D87 -0.03638 0.07596 0.000001000.00000 170 D88 -0.00103 -0.01768 0.000001000.00000 171 D89 -0.00516 -0.00191 0.000001000.00000 172 D90 -0.01792 0.01938 0.000001000.00000 173 D91 0.01234 -0.03922 0.000001000.00000 174 D92 0.00821 -0.02345 0.000001000.00000 175 D93 -0.00455 -0.00216 0.000001000.00000 176 D94 0.00007 -0.02489 0.000001000.00000 177 D95 -0.00406 -0.00912 0.000001000.00000 178 D96 -0.01682 0.01216 0.000001000.00000 179 D97 -0.01575 0.05171 0.000001000.00000 180 D98 0.00592 0.00585 0.000001000.00000 181 D99 -0.00954 0.02880 0.000001000.00000 182 D100 -0.08061 0.02787 0.000001000.00000 RFO step: Lambda0=2.886246006D-06 Lambda=-1.55072933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03397731 RMS(Int)= 0.00087631 Iteration 2 RMS(Cart)= 0.00099795 RMS(Int)= 0.00030325 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00030325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66368 0.00061 0.00000 -0.00014 -0.00002 2.66366 R2 2.66345 -0.00111 0.00000 -0.00220 -0.00216 2.66129 R3 2.31039 -0.00563 0.00000 -0.00521 -0.00521 2.30517 R4 2.30414 0.00337 0.00000 0.00288 0.00288 2.30702 R5 2.80614 0.00132 0.00000 0.00673 0.00676 2.81291 R6 2.65704 0.00292 0.00000 0.00781 0.00738 2.66442 R7 4.12151 -0.00121 0.00000 -0.01538 -0.01579 4.10571 R8 2.06276 0.00062 0.00000 0.00257 0.00246 2.06522 R9 2.82262 -0.00204 0.00000 -0.00569 -0.00586 2.81675 R10 4.05692 0.00036 0.00000 0.01956 0.01913 4.07605 R11 2.06703 0.00013 0.00000 -0.00011 -0.00011 2.06692 R12 5.86259 -0.00092 0.00000 -0.00189 -0.00146 5.86113 R13 2.63162 0.00014 0.00000 0.00064 0.00061 2.63223 R14 2.80378 0.00348 0.00000 0.01599 0.01551 2.81929 R15 2.07881 0.00179 0.00000 0.00478 0.00478 2.08359 R16 2.64260 0.00027 0.00000 -0.00155 -0.00139 2.64121 R17 2.07899 0.00015 0.00000 0.00048 0.00048 2.07947 R18 2.63928 -0.00210 0.00000 -0.00782 -0.00783 2.63145 R19 2.08159 -0.00049 0.00000 -0.00199 -0.00208 2.07951 R20 2.84382 -0.00971 0.00000 -0.02891 -0.02883 2.81499 R21 2.08919 -0.00242 0.00000 -0.00656 -0.00656 2.08263 R22 2.86324 0.00672 0.00000 0.01883 0.01901 2.88225 R23 2.12547 -0.00133 0.00000 -0.00383 -0.00383 2.12164 R24 2.12892 -0.00116 0.00000 -0.00228 -0.00228 2.12664 R25 2.12542 0.00191 0.00000 0.00452 0.00452 2.12994 R26 2.11768 0.00082 0.00000 0.00328 0.00353 2.12121 R27 4.37874 -0.00003 0.00000 -0.08617 -0.08567 4.29308 A1 1.88324 0.00083 0.00000 0.00147 0.00141 1.88464 A2 2.02758 0.00038 0.00000 0.00091 0.00094 2.02852 A3 1.90481 -0.00125 0.00000 -0.00304 -0.00310 1.90172 A4 2.35075 0.00087 0.00000 0.00213 0.00216 2.35291 A5 1.87006 -0.00002 0.00000 -0.00017 -0.00020 1.86986 A6 1.70871 -0.00078 0.00000 0.01229 0.01238 1.72109 A7 2.12276 0.00002 0.00000 -0.01032 -0.00980 2.11296 A8 1.87917 0.00067 0.00000 0.00354 0.00337 1.88253 A9 2.18778 0.00004 0.00000 0.00756 0.00717 2.19496 A10 1.56318 -0.00001 0.00000 -0.00915 -0.00923 1.55395 A11 1.86641 -0.00065 0.00000 -0.00260 -0.00240 1.86401 A12 1.86475 -0.00050 0.00000 0.00353 0.00312 1.86787 A13 2.20134 0.00062 0.00000 0.00335 0.00318 2.20453 A14 1.80223 0.00055 0.00000 -0.01580 -0.01585 1.78637 A15 2.09191 0.00003 0.00000 0.00369 0.00372 2.09563 A16 1.53275 0.00006 0.00000 0.00291 0.00309 1.53584 A17 2.03233 -0.00077 0.00000 -0.00454 -0.00440 2.02793 A18 1.89992 0.00110 0.00000 0.00450 0.00443 1.90434 A19 1.70900 -0.00012 0.00000 -0.02600 -0.02591 1.68309 A20 2.35081 -0.00032 0.00000 0.00002 -0.00004 2.35077 A21 1.53751 0.00025 0.00000 0.01551 0.01560 1.55311 A22 1.51037 -0.00053 0.00000 0.00516 0.00499 1.51536 A23 1.70818 0.00005 0.00000 -0.00698 -0.00688 1.70130 A24 1.67082 -0.00073 0.00000 -0.00973 -0.01042 1.66040 A25 1.69089 0.00026 0.00000 0.00945 0.00978 1.70066 A26 2.07921 -0.00167 0.00000 0.00067 0.00065 2.07986 A27 2.09635 0.00077 0.00000 0.00022 0.00026 2.09662 A28 2.03434 0.00107 0.00000 0.00207 0.00212 2.03646 A29 2.05752 -0.00071 0.00000 0.00267 0.00240 2.05992 A30 2.11120 0.00032 0.00000 -0.00132 -0.00123 2.10997 A31 2.10070 0.00041 0.00000 -0.00018 -0.00002 2.10069 A32 2.05570 0.00249 0.00000 0.00933 0.00927 2.06497 A33 2.10237 -0.00148 0.00000 -0.00319 -0.00321 2.09916 A34 2.10948 -0.00095 0.00000 -0.00420 -0.00419 2.10528 A35 1.69155 -0.00057 0.00000 -0.00405 -0.00399 1.68756 A36 1.64301 0.00059 0.00000 0.00552 0.00505 1.64806 A37 1.72313 0.00005 0.00000 -0.00467 -0.00458 1.71855 A38 2.10638 0.00030 0.00000 -0.00345 -0.00348 2.10290 A39 2.08434 0.00064 0.00000 0.00682 0.00675 2.09109 A40 2.02433 -0.00097 0.00000 -0.00219 -0.00195 2.02238 A41 1.97550 0.00130 0.00000 0.00632 0.00543 1.98093 A42 1.92696 -0.00174 0.00000 -0.01163 -0.01174 1.91522 A43 1.89931 -0.00192 0.00000 -0.01976 -0.01922 1.88009 A44 1.90888 0.00106 0.00000 0.01098 0.01142 1.92030 A45 1.89483 0.00091 0.00000 0.01257 0.01272 1.90755 A46 1.85410 0.00035 0.00000 0.00143 0.00099 1.85509 A47 1.97347 -0.00154 0.00000 0.00374 0.00311 1.97659 A48 1.87186 0.00024 0.00000 -0.00077 -0.00054 1.87132 A49 1.92920 -0.00002 0.00000 -0.00301 -0.00343 1.92577 A50 1.89492 0.00061 0.00000 0.00837 0.00847 1.90339 A51 1.92797 0.00126 0.00000 -0.00348 -0.00282 1.92515 A52 1.86181 -0.00052 0.00000 -0.00501 -0.00497 1.85684 A53 1.21457 0.00000 0.00000 -0.00090 -0.00114 1.21343 A54 1.65652 -0.00033 0.00000 0.03719 0.03616 1.69268 A55 1.88811 -0.00008 0.00000 -0.01322 -0.01515 1.87296 D1 -3.11376 0.00005 0.00000 -0.00362 -0.00372 -3.11748 D2 0.01972 -0.00002 0.00000 -0.00311 -0.00308 0.01664 D3 3.12013 0.00029 0.00000 -0.00142 -0.00134 3.11879 D4 -0.00673 -0.00006 0.00000 -0.00041 -0.00037 -0.00709 D5 -1.56060 0.00040 0.00000 0.00231 0.00265 -1.55795 D6 -0.02573 0.00010 0.00000 0.00561 0.00550 -0.02024 D7 1.91708 0.00052 0.00000 0.01412 0.01390 1.93098 D8 -2.71880 0.00002 0.00000 0.00903 0.00878 -2.71002 D9 3.10562 0.00001 0.00000 0.00624 0.00629 3.11191 D10 -1.23475 0.00043 0.00000 0.01475 0.01470 -1.22006 D11 0.41256 -0.00007 0.00000 0.00966 0.00958 0.42213 D12 0.02076 -0.00012 0.00000 -0.00561 -0.00547 0.01529 D13 1.94135 0.00000 0.00000 -0.02308 -0.02309 1.91826 D14 -2.59841 -0.00005 0.00000 -0.01501 -0.01514 -2.61355 D15 -1.80196 0.00050 0.00000 -0.02076 -0.02069 -1.82265 D16 0.11863 0.00062 0.00000 -0.03823 -0.03830 0.08033 D17 1.86205 0.00056 0.00000 -0.03016 -0.03035 1.83170 D18 2.69255 -0.00004 0.00000 -0.01517 -0.01466 2.67789 D19 -1.67004 0.00008 0.00000 -0.03265 -0.03228 -1.70232 D20 0.07338 0.00003 0.00000 -0.02457 -0.02432 0.04905 D21 -1.03269 -0.00088 0.00000 0.02455 0.02449 -1.00819 D22 -3.13607 0.00099 0.00000 0.02738 0.02734 -3.10873 D23 1.09297 -0.00001 0.00000 0.02543 0.02548 1.11845 D24 0.90272 -0.00103 0.00000 0.03016 0.03015 0.93288 D25 -1.20066 0.00084 0.00000 0.03299 0.03300 -1.16766 D26 3.02838 -0.00016 0.00000 0.03104 0.03114 3.05952 D27 3.12305 -0.00083 0.00000 0.03550 0.03500 -3.12513 D28 1.01967 0.00103 0.00000 0.03833 0.03785 1.05752 D29 -1.03447 0.00003 0.00000 0.03638 0.03599 -0.99848 D30 -2.27311 -0.00071 0.00000 -0.06374 -0.06369 -2.33680 D31 1.40138 -0.00079 0.00000 -0.05635 -0.05656 1.34482 D32 -0.00938 0.00012 0.00000 0.00389 0.00378 -0.00561 D33 -3.13242 -0.00033 0.00000 0.00520 0.00505 -3.12738 D34 1.68692 -0.00021 0.00000 -0.02193 -0.02202 1.66490 D35 -1.97315 0.00069 0.00000 0.00770 0.00789 -1.96526 D36 1.18700 0.00024 0.00000 0.00901 0.00916 1.19616 D37 2.64890 0.00028 0.00000 0.01263 0.01268 2.66158 D38 -0.47414 -0.00016 0.00000 0.01394 0.01395 -0.46019 D39 -1.93798 -0.00005 0.00000 -0.01319 -0.01311 -1.95109 D40 -1.10974 0.00086 0.00000 0.03861 0.03844 -1.07130 D41 1.01283 0.00119 0.00000 0.03548 0.03518 1.04802 D42 3.05662 0.00033 0.00000 0.03365 0.03349 3.09011 D43 0.85524 0.00018 0.00000 0.03034 0.03023 0.88547 D44 2.97782 0.00051 0.00000 0.02721 0.02698 3.00479 D45 -1.26159 -0.00035 0.00000 0.02538 0.02529 -1.23630 D46 2.95297 0.00028 0.00000 0.03340 0.03338 2.98634 D47 -1.20764 0.00060 0.00000 0.03027 0.03012 -1.17752 D48 0.83614 -0.00026 0.00000 0.02844 0.02843 0.86457 D49 1.56584 0.00037 0.00000 0.02721 0.02708 1.59292 D50 -2.68512 -0.00038 0.00000 0.02394 0.02376 -2.66136 D51 -0.32910 -0.00068 0.00000 0.02157 0.02157 -0.30753 D52 -1.14391 0.00045 0.00000 -0.00140 -0.00117 -1.14509 D53 1.82080 0.00068 0.00000 0.00608 0.00636 1.82716 D54 0.62054 -0.00080 0.00000 -0.01679 -0.01729 0.60325 D55 -2.69793 -0.00057 0.00000 -0.00931 -0.00976 -2.70769 D56 -2.93652 -0.00010 0.00000 -0.00831 -0.00854 -2.94507 D57 0.02819 0.00014 0.00000 -0.00083 -0.00101 0.02718 D58 1.06992 0.00026 0.00000 0.04853 0.04833 1.11825 D59 -3.12495 0.00026 0.00000 0.06065 0.06039 -3.06456 D60 -1.10175 -0.00024 0.00000 0.05265 0.05238 -1.04937 D61 -0.71603 0.00101 0.00000 0.06229 0.06236 -0.65367 D62 1.37229 0.00101 0.00000 0.07441 0.07441 1.44670 D63 -2.88770 0.00051 0.00000 0.06641 0.06641 -2.82129 D64 2.82656 0.00037 0.00000 0.05452 0.05433 2.88089 D65 -1.36831 0.00037 0.00000 0.06664 0.06639 -1.30192 D66 0.65489 -0.00013 0.00000 0.05864 0.05838 0.71327 D67 0.04064 -0.00005 0.00000 -0.01464 -0.01472 0.02592 D68 2.99476 0.00020 0.00000 -0.00352 -0.00366 2.99110 D69 -2.92518 -0.00027 0.00000 -0.02194 -0.02208 -2.94726 D70 0.02894 -0.00002 0.00000 -0.01083 -0.01102 0.01792 D71 1.14967 -0.00023 0.00000 -0.00085 -0.00092 1.14875 D72 -0.57829 -0.00064 0.00000 -0.00413 -0.00367 -0.58196 D73 2.96690 -0.00036 0.00000 -0.00701 -0.00700 2.95990 D74 -1.80364 -0.00043 0.00000 -0.01214 -0.01214 -1.81579 D75 2.75157 -0.00084 0.00000 -0.01541 -0.01489 2.73669 D76 0.01358 -0.00055 0.00000 -0.01830 -0.01822 -0.00464 D77 -1.68681 0.00016 0.00000 -0.01798 -0.01798 -1.70479 D78 1.26148 0.00079 0.00000 -0.00506 -0.00520 1.25628 D79 -1.32047 0.00000 0.00000 0.04725 0.04722 -1.27324 D80 0.82594 0.00102 0.00000 0.05740 0.05716 0.88311 D81 2.85446 -0.00066 0.00000 0.04105 0.04111 2.89558 D82 0.43474 -0.00026 0.00000 0.04525 0.04499 0.47973 D83 2.58115 0.00076 0.00000 0.05540 0.05493 2.63608 D84 -1.67352 -0.00092 0.00000 0.03905 0.03888 -1.63464 D85 -3.09724 -0.00019 0.00000 0.05005 0.05014 -3.04709 D86 -0.95082 0.00083 0.00000 0.06020 0.06008 -0.89074 D87 1.07769 -0.00085 0.00000 0.04386 0.04403 1.12173 D88 0.18565 -0.00005 0.00000 -0.06875 -0.06903 0.11662 D89 -1.88938 0.00019 0.00000 -0.07572 -0.07605 -1.96542 D90 2.35799 -0.00025 0.00000 -0.07262 -0.07341 2.28458 D91 -1.97074 0.00049 0.00000 -0.06633 -0.06622 -2.03695 D92 2.23743 0.00073 0.00000 -0.07330 -0.07324 2.16419 D93 0.20161 0.00029 0.00000 -0.07021 -0.07060 0.13101 D94 2.29643 -0.00100 0.00000 -0.08087 -0.08093 2.21550 D95 0.22141 -0.00076 0.00000 -0.08784 -0.08795 0.13346 D96 -1.81441 -0.00120 0.00000 -0.08474 -0.08532 -1.89973 D97 0.74131 -0.00051 0.00000 -0.05491 -0.05557 0.68574 D98 -1.45616 0.00058 0.00000 -0.05500 -0.05503 -1.51119 D99 2.77077 -0.00053 0.00000 -0.06022 -0.06076 2.71001 D100 0.11547 0.00122 0.00000 0.09048 0.09079 0.20627 Item Value Threshold Converged? Maximum Force 0.009714 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.179134 0.001800 NO RMS Displacement 0.033885 0.001200 NO Predicted change in Energy=-9.155478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.002254 -7.132512 0.529347 2 8 0 -3.115628 -7.059914 -0.189109 3 8 0 1.073197 -6.684773 1.229450 4 6 0 -0.015657 -6.213909 0.941196 5 6 0 -0.588254 -4.840408 0.904629 6 6 0 -1.914819 -4.955590 0.441029 7 6 0 -2.166653 -6.406753 0.211949 8 6 0 -0.660125 -4.460894 3.042669 9 6 0 -1.461139 -5.545442 3.392458 10 6 0 -2.778303 -5.566674 2.925438 11 6 0 -3.207604 -4.521110 2.112068 12 6 0 -2.678973 -3.142727 2.311061 13 6 0 -1.279948 -3.109608 2.917636 14 1 0 0.426024 -4.491972 3.229798 15 1 0 -1.029652 -6.432386 3.880358 16 1 0 -3.399283 -6.465503 3.057461 17 1 0 -4.176094 -4.594243 1.591246 18 1 0 -2.687867 -2.588665 1.334615 19 1 0 -1.338783 -2.672265 3.954774 20 1 0 -0.614046 -2.428358 2.323944 21 1 0 -3.391654 -2.597231 2.990010 22 1 0 0.054769 -3.964275 0.789435 23 1 0 -2.467897 -4.206155 -0.132365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.233338 0.000000 3 O 2.235645 4.438388 0.000000 4 C 1.409548 3.406337 1.220822 0.000000 5 C 2.359232 3.536960 2.503520 1.488526 0.000000 6 C 2.362111 2.503437 3.541175 2.332456 1.409953 7 C 1.408295 1.219844 3.407232 2.279424 2.329074 8 C 3.683936 4.819626 3.352284 2.811511 2.172651 9 C 3.305567 4.225941 3.521297 2.923175 2.729156 10 C 3.368598 3.470440 4.354373 3.462418 3.067155 11 C 3.766696 3.427739 4.877059 3.798031 2.901871 12 C 4.680200 4.667533 5.272072 4.289748 3.038301 13 C 4.686661 5.350374 4.600985 3.891199 2.743411 14 H 4.037928 5.552166 3.037861 2.897904 2.560581 15 H 3.423479 4.615805 3.393079 3.116825 3.403556 16 H 3.547113 3.312703 4.836608 3.998850 3.895832 17 H 4.200440 3.220836 5.661825 4.511664 3.661234 18 H 4.912870 4.743077 5.561902 4.520827 3.108634 19 H 5.633881 6.291296 5.417126 4.834828 3.816742 20 H 5.049787 5.833066 4.707629 4.074365 2.798768 21 H 5.686200 5.486212 6.304162 5.354937 4.152072 22 H 3.350025 4.537835 2.938013 2.255846 1.092866 23 H 3.339093 2.926895 4.531825 3.346205 2.238458 6 7 8 9 10 6 C 0.000000 7 C 1.490561 0.000000 8 C 2.930445 3.750863 0.000000 9 C 3.043794 3.369755 1.392918 0.000000 10 C 2.700243 2.905662 2.392314 1.397669 0.000000 11 C 2.156951 2.872226 2.712802 2.395578 1.392506 12 C 2.714299 3.914410 2.519635 2.902684 2.502567 13 C 3.153456 4.356392 1.491907 2.488287 2.877898 14 H 3.670383 4.415402 1.102589 2.167404 3.393424 15 H 3.846223 3.840659 2.173720 1.100408 2.172351 16 H 3.365886 3.101575 3.394358 2.171437 1.100428 17 H 2.562603 3.037351 3.806106 3.394130 2.163217 18 H 2.645454 4.013706 3.245677 3.805536 3.377488 19 H 4.229869 5.351683 2.119364 2.930242 3.392544 20 H 3.409439 4.764319 2.156360 3.402279 3.859382 21 H 3.773619 4.871418 3.307153 3.546942 3.032814 22 H 2.232346 3.351702 2.415527 3.402028 3.893133 23 H 1.093768 2.247650 3.662482 3.902772 3.361179 11 12 13 14 15 11 C 0.000000 12 C 1.489627 0.000000 13 C 2.521336 1.525221 0.000000 14 H 3.801766 3.507926 2.217817 0.000000 15 H 3.394599 4.000601 3.468478 2.511459 0.000000 16 H 2.170523 3.480919 3.971544 4.307842 2.508667 17 H 1.102078 2.205992 3.514415 4.886184 4.303360 18 H 2.146836 1.122724 2.181644 4.112251 4.899457 19 H 3.210341 2.172380 1.127114 2.636563 3.773541 20 H 3.339319 2.185043 1.122496 2.482099 4.315947 21 H 2.122727 1.125368 2.174183 4.268747 4.591317 22 H 3.564057 3.234754 2.653519 2.524216 4.101384 23 H 2.384081 2.673156 3.451977 4.445291 4.809013 16 17 18 19 20 16 H 0.000000 17 H 2.500967 0.000000 18 H 4.301649 2.510582 0.000000 19 H 4.409024 4.163004 2.948262 0.000000 20 H 4.959247 4.232740 2.303303 1.801205 0.000000 21 H 3.868868 2.561239 1.798811 2.269511 2.861341 22 H 4.830172 4.352006 3.116340 3.691971 2.271799 23 H 4.018348 2.457515 2.194696 4.509149 3.553981 21 22 23 21 H 0.000000 22 H 4.311516 0.000000 23 H 3.631968 2.696677 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.160133 -0.022795 0.223385 2 8 0 -1.982722 2.198406 0.073074 3 8 0 -1.935201 -2.239613 0.041090 4 6 0 -1.460424 -1.152403 -0.246952 5 6 0 -0.271509 -0.698077 -1.018818 6 6 0 -0.292055 0.711723 -1.021739 7 6 0 -1.485452 1.126828 -0.231003 8 6 0 1.277787 -1.339088 0.362920 9 6 0 0.842926 -0.615824 1.471074 10 6 0 0.890837 0.779444 1.404677 11 6 0 1.339778 1.369546 0.225989 12 6 0 2.389053 0.707657 -0.598580 13 6 0 2.410298 -0.810328 -0.451707 14 1 0 1.086085 -2.423032 0.299531 15 1 0 0.328093 -1.115588 2.305389 16 1 0 0.428227 1.388680 2.195730 17 1 0 1.227775 2.456164 0.080066 18 1 0 2.255900 0.987677 -1.677639 19 1 0 3.364229 -1.116779 0.064520 20 1 0 2.425768 -1.299211 -1.462029 21 1 0 3.385669 1.125602 -0.284685 22 1 0 0.177645 -1.331882 -1.787524 23 1 0 0.097614 1.363522 -1.808915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568763 0.8531337 0.6485640 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2385234169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008028 0.000217 0.003678 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512017673993E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000481289 0.000160480 0.000215427 2 8 -0.001256527 -0.000751428 -0.000225252 3 8 -0.000583135 0.000232745 -0.000050056 4 6 -0.000310498 0.000425886 0.000358608 5 6 -0.001718467 -0.000063199 -0.000269756 6 6 0.001881398 -0.000298108 0.000250812 7 6 0.000712205 0.000919098 -0.000069860 8 6 -0.000008617 0.001139301 0.000088185 9 6 0.000084983 0.000102205 -0.000731542 10 6 0.000669557 -0.000730600 -0.000236806 11 6 -0.000909687 -0.000605806 0.000363012 12 6 0.001899537 0.000939370 0.000542557 13 6 -0.000551288 -0.000637613 -0.000500770 14 1 -0.000437071 0.000289396 0.000081970 15 1 -0.000002669 0.000002655 0.000059708 16 1 -0.000156883 -0.000139819 0.000139778 17 1 -0.000261081 -0.000274419 -0.000450605 18 1 0.000274579 0.000568830 0.000173366 19 1 -0.000001891 -0.000108367 -0.000533523 20 1 -0.000763286 -0.000593490 -0.000359854 21 1 0.000343277 0.000008195 0.000585934 22 1 0.000240728 -0.000487816 0.000403841 23 1 0.000373546 -0.000097495 0.000164825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899537 RMS 0.000601089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051350 RMS 0.000334804 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 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 --- -0.05393 -0.00099 0.00372 0.00721 0.01121 Eigenvalues --- 0.01845 0.01965 0.02145 0.02511 0.02765 Eigenvalues --- 0.03022 0.03203 0.03303 0.03578 0.03784 Eigenvalues --- 0.04091 0.04627 0.05017 0.05375 0.05693 Eigenvalues --- 0.06206 0.06488 0.06864 0.07132 0.07415 Eigenvalues --- 0.07787 0.08234 0.08918 0.10200 0.10454 Eigenvalues --- 0.10931 0.11820 0.13864 0.14144 0.15092 Eigenvalues --- 0.15958 0.18480 0.18872 0.21383 0.25028 Eigenvalues --- 0.25282 0.27789 0.28913 0.30166 0.30880 Eigenvalues --- 0.31304 0.31391 0.31590 0.32123 0.32685 Eigenvalues --- 0.32898 0.32932 0.33030 0.34094 0.34501 Eigenvalues --- 0.35943 0.41635 0.43298 0.48786 0.51932 Eigenvalues --- 0.61614 0.96535 1.016251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R7 D19 R6 D61 1 0.48209 0.47438 0.14126 -0.14109 0.13487 R12 D55 D72 D14 D62 1 0.13382 -0.13301 0.13065 -0.13023 0.12331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00180 -0.02078 0.00030 -0.05393 2 R2 0.00279 -0.01720 -0.00102 -0.00099 3 R3 0.00040 -0.01853 0.00000 0.00372 4 R4 0.00013 -0.02021 -0.00005 0.00721 5 R5 0.00561 -0.01752 -0.00001 0.01121 6 R6 0.06908 -0.14109 0.00001 0.01845 7 R7 -0.18928 0.47438 -0.00006 0.01965 8 R8 0.01146 -0.00325 -0.00005 0.02145 9 R9 0.01114 -0.02254 0.00005 0.02511 10 R10 -0.19553 0.48209 0.00004 0.02765 11 R11 0.01249 -0.00924 -0.00001 0.03022 12 R12 0.43263 0.13382 -0.00009 0.03203 13 R13 0.05042 -0.11136 0.00000 0.03303 14 R14 0.01271 -0.01343 0.00018 0.03578 15 R15 0.00712 -0.00415 0.00003 0.03784 16 R16 -0.03675 0.06636 0.00007 0.04091 17 R17 -0.00289 0.00113 -0.00011 0.04627 18 R18 0.04703 -0.09583 -0.00002 0.05017 19 R19 -0.00941 0.00241 -0.00003 0.05375 20 R20 0.02433 -0.01021 0.00023 0.05693 21 R21 0.00728 -0.00339 -0.00023 0.06206 22 R22 0.00382 -0.00253 0.00014 0.06488 23 R23 -0.00162 0.00092 0.00012 0.06864 24 R24 -0.00276 -0.00019 -0.00017 0.07132 25 R25 -0.00292 0.00265 -0.00004 0.07415 26 R26 -0.00524 -0.00793 0.00015 0.07787 27 R27 0.24240 0.06225 -0.00010 0.08234 28 A1 0.01189 -0.02157 -0.00079 0.08918 29 A2 0.00044 -0.00265 0.00024 0.10200 30 A3 0.00327 -0.00384 0.00045 0.10454 31 A4 -0.00379 0.00648 0.00016 0.10931 32 A5 -0.00655 0.01464 0.00018 0.11820 33 A6 0.07652 -0.03452 -0.00055 0.13864 34 A7 -0.02135 0.02800 -0.00026 0.14144 35 A8 -0.00078 -0.01829 0.00048 0.15092 36 A9 -0.05510 0.02894 0.00017 0.15958 37 A10 0.09268 -0.08852 -0.00010 0.18480 38 A11 -0.01252 0.01850 -0.00018 0.18872 39 A12 -0.00380 0.00074 0.00058 0.21383 40 A13 -0.05059 0.01774 0.00029 0.25028 41 A14 0.07911 0.01010 -0.00134 0.25282 42 A15 -0.02784 0.00962 -0.00149 0.27789 43 A16 0.09826 -0.09239 0.00066 0.28913 44 A17 -0.00219 -0.00320 -0.00013 0.30166 45 A18 0.00422 -0.00579 0.00050 0.30880 46 A19 0.05096 0.03985 -0.00026 0.31304 47 A20 -0.00203 0.00841 -0.00060 0.31391 48 A21 0.06077 0.00160 -0.00070 0.31590 49 A22 -0.10431 -0.00274 0.00128 0.32123 50 A23 0.06987 -0.06218 -0.00040 0.32685 51 A24 0.06608 -0.04158 0.00195 0.32898 52 A25 0.02460 -0.05855 0.00015 0.32932 53 A26 -0.04462 0.02263 0.00002 0.33030 54 A27 -0.01588 0.03016 -0.00016 0.34094 55 A28 -0.00325 0.01159 0.00009 0.34501 56 A29 -0.02019 0.02819 0.00101 0.35943 57 A30 -0.00417 0.00801 -0.00002 0.41635 58 A31 0.02819 -0.03767 0.00020 0.43298 59 A32 -0.01307 0.02205 0.00008 0.48786 60 A33 0.03159 -0.05623 -0.00098 0.51932 61 A34 -0.01500 0.03780 -0.00122 0.61614 62 A35 0.07911 -0.08431 -0.00140 0.96535 63 A36 0.05630 -0.02495 0.00046 1.01625 64 A37 0.02414 -0.05568 0.000001000.00000 65 A38 -0.04350 0.02194 0.000001000.00000 66 A39 -0.01783 0.01394 0.000001000.00000 67 A40 -0.00098 0.02856 0.000001000.00000 68 A41 -0.01651 0.00901 0.000001000.00000 69 A42 -0.00335 0.01531 0.000001000.00000 70 A43 0.00963 -0.00925 0.000001000.00000 71 A44 0.00467 -0.00591 0.000001000.00000 72 A45 0.00194 -0.00204 0.000001000.00000 73 A46 0.00514 -0.00845 0.000001000.00000 74 A47 -0.01761 0.02967 0.000001000.00000 75 A48 0.00857 -0.02189 0.000001000.00000 76 A49 -0.00907 0.01547 0.000001000.00000 77 A50 0.00480 -0.01186 0.000001000.00000 78 A51 0.01224 -0.00538 0.000001000.00000 79 A52 0.00236 -0.00933 0.000001000.00000 80 A53 -0.07073 0.04699 0.000001000.00000 81 A54 -0.03269 0.03732 0.000001000.00000 82 A55 -0.08296 0.07819 0.000001000.00000 83 D1 -0.00342 -0.10426 0.000001000.00000 84 D2 -0.01184 -0.10583 0.000001000.00000 85 D3 0.00501 0.05133 0.000001000.00000 86 D4 0.00525 0.08268 0.000001000.00000 87 D5 0.09820 0.07249 0.000001000.00000 88 D6 0.01454 0.08868 0.000001000.00000 89 D7 0.04187 0.05948 0.000001000.00000 90 D8 0.19444 -0.06105 0.000001000.00000 91 D9 0.00393 0.08663 0.000001000.00000 92 D10 0.03125 0.05743 0.000001000.00000 93 D11 0.18383 -0.06311 0.000001000.00000 94 D12 -0.01093 -0.03654 0.000001000.00000 95 D13 0.07140 -0.01691 0.000001000.00000 96 D14 0.17537 -0.13023 0.000001000.00000 97 D15 -0.09411 0.00370 0.000001000.00000 98 D16 -0.01178 0.02333 0.000001000.00000 99 D17 0.09219 -0.09000 0.000001000.00000 100 D18 -0.18951 0.12163 0.000001000.00000 101 D19 -0.10719 0.14126 0.000001000.00000 102 D20 -0.00321 0.02794 0.000001000.00000 103 D21 -0.02501 -0.01350 0.000001000.00000 104 D22 -0.00547 -0.01693 0.000001000.00000 105 D23 -0.01922 -0.01070 0.000001000.00000 106 D24 -0.00142 -0.01678 0.000001000.00000 107 D25 0.01812 -0.02020 0.000001000.00000 108 D26 0.00437 -0.01397 0.000001000.00000 109 D27 -0.02437 -0.02462 0.000001000.00000 110 D28 -0.00483 -0.02804 0.000001000.00000 111 D29 -0.01858 -0.02181 0.000001000.00000 112 D30 -0.08666 0.11070 0.000001000.00000 113 D31 0.11298 -0.06447 0.000001000.00000 114 D32 0.00390 -0.02701 0.000001000.00000 115 D33 0.00418 0.01276 0.000001000.00000 116 D34 0.02201 0.01436 0.000001000.00000 117 D35 -0.02030 -0.03869 0.000001000.00000 118 D36 -0.02002 0.00108 0.000001000.00000 119 D37 -0.17685 0.06229 0.000001000.00000 120 D38 -0.17657 0.10206 0.000001000.00000 121 D39 -0.15874 0.10366 0.000001000.00000 122 D40 0.02761 -0.03371 0.000001000.00000 123 D41 0.00650 -0.02963 0.000001000.00000 124 D42 0.02104 -0.01460 0.000001000.00000 125 D43 0.04557 -0.00874 0.000001000.00000 126 D44 0.02445 -0.00466 0.000001000.00000 127 D45 0.03900 0.01037 0.000001000.00000 128 D46 0.04684 -0.01953 0.000001000.00000 129 D47 0.02572 -0.01545 0.000001000.00000 130 D48 0.04027 -0.00042 0.000001000.00000 131 D49 -0.05061 0.06538 0.000001000.00000 132 D50 -0.04387 0.06378 0.000001000.00000 133 D51 -0.04338 0.07229 0.000001000.00000 134 D52 0.03236 -0.03953 0.000001000.00000 135 D53 0.06059 -0.05297 0.000001000.00000 136 D54 0.14043 -0.11957 0.000001000.00000 137 D55 0.16867 -0.13301 0.000001000.00000 138 D56 -0.03634 0.06080 0.000001000.00000 139 D57 -0.00810 0.04736 0.000001000.00000 140 D58 -0.03503 0.04272 0.000001000.00000 141 D59 -0.03398 0.03116 0.000001000.00000 142 D60 -0.03111 0.01592 0.000001000.00000 143 D61 -0.14601 0.13487 0.000001000.00000 144 D62 -0.14495 0.12331 0.000001000.00000 145 D63 -0.14208 0.10807 0.000001000.00000 146 D64 0.02725 -0.04356 0.000001000.00000 147 D65 0.02831 -0.05511 0.000001000.00000 148 D66 0.03118 -0.07036 0.000001000.00000 149 D67 0.00961 -0.01558 0.000001000.00000 150 D68 0.03024 0.01150 0.000001000.00000 151 D69 -0.01523 -0.00678 0.000001000.00000 152 D70 0.00539 0.02029 0.000001000.00000 153 D71 -0.04420 0.05403 0.000001000.00000 154 D72 -0.15001 0.13065 0.000001000.00000 155 D73 0.02861 -0.06029 0.000001000.00000 156 D74 -0.06980 0.03672 0.000001000.00000 157 D75 -0.17560 0.11334 0.000001000.00000 158 D76 0.00301 -0.07759 0.000001000.00000 159 D77 -0.06390 0.05504 0.000001000.00000 160 D78 -0.04244 0.08085 0.000001000.00000 161 D79 0.01131 0.00303 0.000001000.00000 162 D80 0.00300 0.01342 0.000001000.00000 163 D81 0.01261 0.00635 0.000001000.00000 164 D82 0.13066 -0.10726 0.000001000.00000 165 D83 0.12235 -0.09687 0.000001000.00000 166 D84 0.13196 -0.10394 0.000001000.00000 167 D85 -0.04446 0.07335 0.000001000.00000 168 D86 -0.05278 0.08374 0.000001000.00000 169 D87 -0.04316 0.07667 0.000001000.00000 170 D88 0.01132 -0.02050 0.000001000.00000 171 D89 0.00844 -0.00366 0.000001000.00000 172 D90 -0.00420 0.01764 0.000001000.00000 173 D91 0.02410 -0.04255 0.000001000.00000 174 D92 0.02121 -0.02571 0.000001000.00000 175 D93 0.00857 -0.00441 0.000001000.00000 176 D94 0.01409 -0.02779 0.000001000.00000 177 D95 0.01120 -0.01094 0.000001000.00000 178 D96 -0.00144 0.01035 0.000001000.00000 179 D97 -0.00439 0.04993 0.000001000.00000 180 D98 0.01602 0.00438 0.000001000.00000 181 D99 0.00244 0.02675 0.000001000.00000 182 D100 -0.09833 0.03510 0.000001000.00000 RFO step: Lambda0=1.650154110D-06 Lambda=-1.65284515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07657628 RMS(Int)= 0.00460833 Iteration 2 RMS(Cart)= 0.00508315 RMS(Int)= 0.00168468 Iteration 3 RMS(Cart)= 0.00001929 RMS(Int)= 0.00168460 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66366 -0.00034 0.00000 -0.00268 -0.00216 2.66150 R2 2.66129 0.00003 0.00000 0.00527 0.00545 2.66674 R3 2.30517 0.00145 0.00000 0.00811 0.00811 2.31328 R4 2.30702 -0.00062 0.00000 -0.00234 -0.00234 2.30468 R5 2.81291 -0.00082 0.00000 -0.00237 -0.00221 2.81069 R6 2.66442 -0.00156 0.00000 -0.01421 -0.01728 2.64715 R7 4.10571 -0.00035 0.00000 -0.04884 -0.05079 4.05493 R8 2.06522 -0.00041 0.00000 -0.00168 -0.00263 2.06258 R9 2.81675 -0.00006 0.00000 -0.00069 -0.00169 2.81506 R10 4.07605 0.00021 0.00000 0.02354 0.01970 4.09574 R11 2.06692 -0.00034 0.00000 -0.00486 -0.00486 2.06206 R12 5.86113 -0.00023 0.00000 -0.00129 0.00150 5.86263 R13 2.63223 -0.00009 0.00000 0.00370 0.00365 2.63588 R14 2.81929 -0.00097 0.00000 -0.01646 -0.01899 2.80030 R15 2.08359 -0.00042 0.00000 -0.00405 -0.00405 2.07954 R16 2.64121 -0.00029 0.00000 -0.00305 -0.00169 2.63952 R17 2.07947 0.00002 0.00000 0.00110 0.00110 2.08057 R18 2.63145 0.00026 0.00000 0.00759 0.00752 2.63897 R19 2.07951 0.00024 0.00000 0.00386 0.00344 2.08295 R20 2.81499 0.00146 0.00000 0.01980 0.02007 2.83506 R21 2.08263 0.00046 0.00000 0.00515 0.00515 2.08778 R22 2.88225 -0.00205 0.00000 -0.02821 -0.02691 2.85535 R23 2.12164 0.00013 0.00000 0.00034 0.00034 2.12198 R24 2.12664 0.00014 0.00000 0.00334 0.00334 2.12998 R25 2.12994 -0.00053 0.00000 -0.00845 -0.00845 2.12149 R26 2.12121 -0.00064 0.00000 -0.00501 -0.00333 2.11788 R27 4.29308 -0.00030 0.00000 -0.19712 -0.19357 4.09950 A1 1.88464 -0.00029 0.00000 -0.00211 -0.00272 1.88193 A2 2.02852 -0.00012 0.00000 -0.00078 -0.00056 2.02796 A3 1.90172 0.00024 0.00000 0.00427 0.00384 1.90556 A4 2.35291 -0.00013 0.00000 -0.00354 -0.00334 2.34957 A5 1.86986 0.00006 0.00000 -0.00394 -0.00390 1.86596 A6 1.72109 -0.00014 0.00000 0.03590 0.03657 1.75766 A7 2.11296 -0.00012 0.00000 -0.01816 -0.01554 2.09741 A8 1.88253 0.00028 0.00000 0.00170 0.00029 1.88282 A9 2.19496 0.00009 0.00000 0.01189 0.00959 2.20455 A10 1.55395 -0.00021 0.00000 -0.01440 -0.01429 1.53965 A11 1.86401 0.00035 0.00000 0.00927 0.01022 1.87422 A12 1.86787 -0.00008 0.00000 0.00938 0.00722 1.87509 A13 2.20453 -0.00027 0.00000 -0.00948 -0.01026 2.19427 A14 1.78637 -0.00018 0.00000 -0.04400 -0.04391 1.74246 A15 2.09563 -0.00006 0.00000 0.00785 0.00832 2.10395 A16 1.53584 0.00016 0.00000 0.01502 0.01578 1.55162 A17 2.02793 0.00022 0.00000 0.00417 0.00467 2.03260 A18 1.90434 -0.00037 0.00000 -0.00699 -0.00723 1.89711 A19 1.68309 -0.00033 0.00000 -0.06720 -0.06666 1.61643 A20 2.35077 0.00015 0.00000 0.00309 0.00271 2.35348 A21 1.55311 -0.00008 0.00000 0.01971 0.02084 1.57395 A22 1.51536 0.00023 0.00000 0.01928 0.01738 1.53273 A23 1.70130 -0.00031 0.00000 -0.01104 -0.01070 1.69060 A24 1.66040 0.00016 0.00000 -0.01099 -0.01404 1.64636 A25 1.70066 0.00010 0.00000 0.02194 0.02343 1.72409 A26 2.07986 0.00022 0.00000 0.02379 0.02358 2.10344 A27 2.09662 -0.00005 0.00000 -0.00579 -0.00530 2.09131 A28 2.03646 -0.00014 0.00000 -0.01790 -0.01756 2.01890 A29 2.05992 0.00017 0.00000 0.00618 0.00422 2.06415 A30 2.10997 -0.00007 0.00000 -0.00435 -0.00345 2.10652 A31 2.10069 -0.00007 0.00000 -0.00144 -0.00043 2.10025 A32 2.06497 -0.00045 0.00000 -0.00801 -0.00850 2.05647 A33 2.09916 0.00037 0.00000 0.00616 0.00641 2.10557 A34 2.10528 0.00010 0.00000 0.00592 0.00575 2.11103 A35 1.68756 -0.00017 0.00000 -0.00182 -0.00148 1.68608 A36 1.64806 -0.00007 0.00000 0.00912 0.00614 1.65419 A37 1.71855 0.00007 0.00000 -0.00968 -0.00921 1.70934 A38 2.10290 -0.00019 0.00000 -0.01516 -0.01522 2.08768 A39 2.09109 -0.00002 0.00000 0.00318 0.00278 2.09388 A40 2.02238 0.00028 0.00000 0.01283 0.01412 2.03650 A41 1.98093 -0.00003 0.00000 0.00621 0.00095 1.98188 A42 1.91522 0.00041 0.00000 0.02095 0.02151 1.93672 A43 1.88009 0.00023 0.00000 0.00180 0.00438 1.88447 A44 1.92030 -0.00039 0.00000 -0.01419 -0.01184 1.90846 A45 1.90755 -0.00027 0.00000 -0.01914 -0.01848 1.88907 A46 1.85509 0.00007 0.00000 0.00437 0.00329 1.85838 A47 1.97659 0.00043 0.00000 0.01291 0.00948 1.98606 A48 1.87132 -0.00011 0.00000 0.00786 0.01025 1.88157 A49 1.92577 0.00006 0.00000 -0.00498 -0.00844 1.91733 A50 1.90339 -0.00016 0.00000 -0.00445 -0.00515 1.89824 A51 1.92515 -0.00039 0.00000 -0.01754 -0.01243 1.91272 A52 1.85684 0.00016 0.00000 0.00667 0.00680 1.86363 A53 1.21343 -0.00012 0.00000 -0.00408 -0.00552 1.20791 A54 1.69268 -0.00001 0.00000 0.08722 0.08194 1.77462 A55 1.87296 -0.00002 0.00000 -0.04741 -0.05631 1.81665 D1 -3.11748 0.00002 0.00000 -0.01268 -0.01344 -3.13092 D2 0.01664 -0.00004 0.00000 -0.01888 -0.01869 -0.00205 D3 3.11879 0.00012 0.00000 0.02134 0.02199 3.14078 D4 -0.00709 -0.00001 0.00000 0.00729 0.00778 0.00069 D5 -1.55795 -0.00010 0.00000 0.01065 0.01260 -1.54535 D6 -0.02024 0.00007 0.00000 0.02378 0.02291 0.00268 D7 1.93098 0.00034 0.00000 0.03860 0.03666 1.96763 D8 -2.71002 -0.00002 0.00000 0.04009 0.03860 -2.67142 D9 3.11191 0.00000 0.00000 0.01597 0.01633 3.12824 D10 -1.22006 0.00027 0.00000 0.03078 0.03007 -1.18999 D11 0.42213 -0.00009 0.00000 0.03227 0.03201 0.45414 D12 0.01529 -0.00008 0.00000 -0.01859 -0.01746 -0.00217 D13 1.91826 -0.00017 0.00000 -0.06030 -0.05964 1.85862 D14 -2.61355 -0.00014 0.00000 -0.03719 -0.03775 -2.65130 D15 -1.82265 -0.00006 0.00000 -0.05810 -0.05722 -1.87986 D16 0.08033 -0.00015 0.00000 -0.09981 -0.09940 -0.01907 D17 1.83170 -0.00012 0.00000 -0.07670 -0.07751 1.75420 D18 2.67789 -0.00005 0.00000 -0.04617 -0.04309 2.63480 D19 -1.70232 -0.00014 0.00000 -0.08788 -0.08528 -1.78760 D20 0.04905 -0.00011 0.00000 -0.06477 -0.06338 -0.01433 D21 -1.00819 0.00017 0.00000 0.07781 0.07755 -0.93064 D22 -3.10873 -0.00003 0.00000 0.05768 0.05804 -3.05069 D23 1.11845 0.00007 0.00000 0.07438 0.07496 1.19341 D24 0.93288 0.00026 0.00000 0.08852 0.08850 1.02138 D25 -1.16766 0.00007 0.00000 0.06839 0.06899 -1.09868 D26 3.05952 0.00016 0.00000 0.08510 0.08591 -3.13775 D27 -3.12513 0.00034 0.00000 0.09603 0.09330 -3.03183 D28 1.05752 0.00014 0.00000 0.07590 0.07379 1.13130 D29 -0.99848 0.00024 0.00000 0.09261 0.09071 -0.90778 D30 -2.33680 0.00029 0.00000 -0.14211 -0.13993 -2.47673 D31 1.34482 0.00020 0.00000 -0.11610 -0.11537 1.22945 D32 -0.00561 0.00006 0.00000 0.00763 0.00661 0.00100 D33 -3.12738 -0.00010 0.00000 -0.01009 -0.01133 -3.13871 D34 1.66490 -0.00020 0.00000 -0.05675 -0.05779 1.60711 D35 -1.96526 0.00009 0.00000 0.01222 0.01330 -1.95196 D36 1.19616 -0.00007 0.00000 -0.00549 -0.00464 1.19152 D37 2.66158 0.00003 0.00000 0.01868 0.01904 2.68062 D38 -0.46019 -0.00013 0.00000 0.00096 0.00111 -0.45908 D39 -1.95109 -0.00023 0.00000 -0.04569 -0.04536 -1.99645 D40 -1.07130 -0.00018 0.00000 0.07983 0.07887 -0.99244 D41 1.04802 -0.00042 0.00000 0.06575 0.06424 1.11225 D42 3.09011 -0.00013 0.00000 0.07920 0.07842 -3.11465 D43 0.88547 0.00010 0.00000 0.07502 0.07438 0.95985 D44 3.00479 -0.00013 0.00000 0.06094 0.05975 3.06454 D45 -1.23630 0.00015 0.00000 0.07439 0.07393 -1.16237 D46 2.98634 0.00007 0.00000 0.08272 0.08251 3.06886 D47 -1.17752 -0.00017 0.00000 0.06865 0.06788 -1.10964 D48 0.86457 0.00011 0.00000 0.08209 0.08206 0.94664 D49 1.59292 -0.00014 0.00000 0.06367 0.06257 1.65549 D50 -2.66136 0.00007 0.00000 0.06776 0.06694 -2.59442 D51 -0.30753 0.00021 0.00000 0.06743 0.06715 -0.24038 D52 -1.14509 -0.00014 0.00000 -0.00144 0.00060 -1.14449 D53 1.82716 -0.00002 0.00000 0.00111 0.00288 1.83004 D54 0.60325 -0.00009 0.00000 -0.01525 -0.01704 0.58621 D55 -2.70769 0.00004 0.00000 -0.01270 -0.01475 -2.72244 D56 -2.94507 -0.00006 0.00000 -0.01901 -0.01907 -2.96413 D57 0.02718 0.00007 0.00000 -0.01646 -0.01678 0.01040 D58 1.11825 -0.00013 0.00000 0.11482 0.11491 1.23316 D59 -3.06456 -0.00014 0.00000 0.12248 0.12143 -2.94313 D60 -1.04937 0.00002 0.00000 0.13219 0.13078 -0.91859 D61 -0.65367 0.00009 0.00000 0.12923 0.13123 -0.52245 D62 1.44670 0.00008 0.00000 0.13689 0.13775 1.58445 D63 -2.82129 0.00024 0.00000 0.14661 0.14710 -2.67419 D64 2.88089 0.00005 0.00000 0.13051 0.13086 3.01175 D65 -1.30192 0.00003 0.00000 0.13817 0.13738 -1.16454 D66 0.71327 0.00019 0.00000 0.14789 0.14673 0.86000 D67 0.02592 0.00003 0.00000 -0.04435 -0.04437 -0.01845 D68 2.99110 0.00020 0.00000 -0.01794 -0.01890 2.97220 D69 -2.94726 -0.00010 0.00000 -0.04659 -0.04634 -2.99360 D70 0.01792 0.00007 0.00000 -0.02018 -0.02087 -0.00295 D71 1.14875 0.00005 0.00000 0.00609 0.00535 1.15411 D72 -0.58196 0.00027 0.00000 -0.00031 0.00227 -0.57969 D73 2.95990 0.00003 0.00000 -0.00564 -0.00573 2.95416 D74 -1.81579 -0.00015 0.00000 -0.02043 -0.02027 -1.83605 D75 2.73669 0.00007 0.00000 -0.02683 -0.02335 2.71334 D76 -0.00464 -0.00017 0.00000 -0.03217 -0.03135 -0.03599 D77 -1.70479 -0.00004 0.00000 -0.05421 -0.05445 -1.75924 D78 1.25628 0.00008 0.00000 -0.02860 -0.02962 1.22666 D79 -1.27324 0.00027 0.00000 0.11756 0.11704 -1.15620 D80 0.88311 0.00005 0.00000 0.11940 0.11871 1.00182 D81 2.89558 0.00047 0.00000 0.13651 0.13668 3.03226 D82 0.47973 0.00000 0.00000 0.11817 0.11615 0.59588 D83 2.63608 -0.00022 0.00000 0.12001 0.11781 2.75389 D84 -1.63464 0.00020 0.00000 0.13713 0.13579 -1.49885 D85 -3.04709 0.00017 0.00000 0.12150 0.12168 -2.92541 D86 -0.89074 -0.00005 0.00000 0.12334 0.12335 -0.76739 D87 1.12173 0.00037 0.00000 0.14046 0.14132 1.26305 D88 0.11662 -0.00010 0.00000 -0.16891 -0.16917 -0.05255 D89 -1.96542 -0.00012 0.00000 -0.18399 -0.18465 -2.15007 D90 2.28458 0.00000 0.00000 -0.17945 -0.18287 2.10171 D91 -2.03695 -0.00032 0.00000 -0.19001 -0.18895 -2.22590 D92 2.16419 -0.00034 0.00000 -0.20509 -0.20443 1.95976 D93 0.13101 -0.00021 0.00000 -0.20055 -0.20265 -0.07164 D94 2.21550 -0.00002 0.00000 -0.17608 -0.17593 2.03957 D95 0.13346 -0.00004 0.00000 -0.19116 -0.19142 -0.05796 D96 -1.89973 0.00008 0.00000 -0.18661 -0.18963 -2.08936 D97 0.68574 -0.00012 0.00000 -0.13598 -0.14029 0.54545 D98 -1.51119 -0.00043 0.00000 -0.13630 -0.13756 -1.64875 D99 2.71001 -0.00012 0.00000 -0.12552 -0.12873 2.58128 D100 0.20627 0.00029 0.00000 0.20398 0.20452 0.41079 Item Value Threshold Converged? Maximum Force 0.002051 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.375991 0.001800 NO RMS Displacement 0.076232 0.001200 NO Predicted change in Energy=-1.447186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.053031 -7.132929 0.506184 2 8 0 -3.148434 -6.949371 -0.271573 3 8 0 1.000788 -6.789558 1.313197 4 6 0 -0.050613 -6.266585 0.983891 5 6 0 -0.554361 -4.867684 0.944687 6 6 0 -1.861504 -4.919176 0.443694 7 6 0 -2.175837 -6.348617 0.166210 8 6 0 -0.669450 -4.426526 3.041467 9 6 0 -1.446614 -5.527573 3.401068 10 6 0 -2.751833 -5.604770 2.909715 11 6 0 -3.207829 -4.559518 2.103684 12 6 0 -2.723473 -3.162384 2.356980 13 6 0 -1.293940 -3.097562 2.842064 14 1 0 0.406821 -4.418011 3.270711 15 1 0 -0.996777 -6.386968 3.921901 16 1 0 -3.345435 -6.525139 3.034236 17 1 0 -4.160018 -4.662287 1.552895 18 1 0 -2.833784 -2.526143 1.438315 19 1 0 -1.270486 -2.556223 3.825287 20 1 0 -0.680850 -2.492621 2.124978 21 1 0 -3.384716 -2.702656 3.145548 22 1 0 0.144581 -4.035576 0.842756 23 1 0 -2.363846 -4.123492 -0.108800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.242613 0.000000 3 O 2.233237 4.444444 0.000000 4 C 1.408403 3.411581 1.219585 0.000000 5 C 2.360571 3.541459 2.499578 1.487355 0.000000 6 C 2.357591 2.507885 3.528042 2.320916 1.400810 7 C 1.411177 1.224135 3.406017 2.278576 2.329887 8 C 3.728192 4.846271 3.370539 2.828851 2.145775 9 C 3.333531 4.290221 3.455660 2.887509 2.695436 10 C 3.316347 3.476469 4.246735 3.382808 3.038670 11 C 3.717204 3.369981 4.828085 3.759792 2.911895 12 C 4.688395 4.629380 5.302452 4.320373 3.099623 13 C 4.668893 5.288697 4.608042 3.878321 2.698211 14 H 4.140599 5.620979 3.131915 2.975906 2.556650 15 H 3.496676 4.746699 3.310239 3.088952 3.371610 16 H 3.466349 3.338736 4.682045 3.889296 3.860501 17 H 4.105246 3.095600 5.587187 4.448005 3.662358 18 H 5.026174 4.752649 5.735530 4.684383 3.304883 19 H 5.657736 6.293704 5.421292 4.829949 3.762119 20 H 4.928638 5.629836 4.685143 3.992754 2.655185 21 H 5.659533 5.455927 6.268407 5.337658 4.188322 22 H 3.337836 4.536064 2.922127 2.243974 1.091473 23 H 3.339634 2.937290 4.522250 3.337345 2.222137 6 7 8 9 10 6 C 0.000000 7 C 1.489666 0.000000 8 C 2.900366 3.772365 0.000000 9 C 3.047679 3.416165 1.394849 0.000000 10 C 2.709979 2.900328 2.396234 1.396776 0.000000 11 C 2.167375 2.831906 2.709335 2.392115 1.396485 12 C 2.736781 3.905311 2.507108 2.883506 2.504310 13 C 3.064732 4.302010 1.481855 2.498149 2.901055 14 H 3.659029 4.476079 1.100447 2.164104 3.393496 15 H 3.872995 3.936606 2.173854 1.100990 2.171768 16 H 3.389997 3.102369 3.400755 2.176057 1.102247 17 H 2.565051 2.950183 3.802038 3.395147 2.170765 18 H 2.767888 4.081966 3.296345 3.845155 3.413162 19 H 4.167496 5.347033 2.115101 3.006644 3.510883 20 H 3.179438 4.576075 2.140110 3.380198 3.819719 21 H 3.812237 4.861160 3.217954 3.435358 2.979668 22 H 2.228088 3.345476 2.376934 3.361981 3.888946 23 H 1.091197 2.249924 3.589845 3.889978 3.384694 11 12 13 14 15 11 C 0.000000 12 C 1.500248 0.000000 13 C 2.519026 1.510984 0.000000 14 H 3.801009 3.494316 2.195430 0.000000 15 H 3.396210 3.978492 3.474845 2.504182 0.000000 16 H 2.179113 3.486207 3.999231 4.309912 2.514605 17 H 1.104805 2.227088 3.510658 4.885343 4.311938 18 H 2.171920 1.122905 2.160589 4.175926 4.944568 19 H 3.275730 2.152796 1.122643 2.566548 3.841726 20 H 3.264680 2.162109 1.120734 2.490554 4.300544 21 H 2.136517 1.127135 2.149278 4.163395 4.458601 22 H 3.619821 3.358730 2.635611 2.471839 4.038920 23 H 2.407802 2.670791 3.302245 4.380003 4.820659 16 17 18 19 20 16 H 0.000000 17 H 2.515579 0.000000 18 H 4.335980 2.516970 0.000000 19 H 4.547909 4.236587 2.853496 0.000000 20 H 4.918127 4.139968 2.260033 1.800769 0.000000 21 H 3.824305 2.641551 1.802589 2.225636 2.897683 22 H 4.814636 4.407565 3.391715 3.617512 2.169364 23 H 4.075550 2.505546 2.272868 4.373649 3.237588 21 22 23 21 H 0.000000 22 H 4.419894 0.000000 23 H 3.694825 2.684286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.163009 -0.007228 0.207772 2 8 0 -1.956809 2.220227 0.048919 3 8 0 -1.932159 -2.224106 0.068106 4 6 0 -1.458229 -1.142591 -0.237017 5 6 0 -0.269184 -0.705385 -1.016278 6 6 0 -0.278847 0.695376 -1.022884 7 6 0 -1.474442 1.135885 -0.251128 8 6 0 1.315336 -1.347089 0.280588 9 6 0 0.857209 -0.707732 1.432520 10 6 0 0.832655 0.688735 1.448655 11 6 0 1.291215 1.361928 0.314325 12 6 0 2.406026 0.771850 -0.497923 13 6 0 2.386868 -0.738360 -0.542310 14 1 0 1.190904 -2.435102 0.172287 15 1 0 0.379745 -1.281671 2.241719 16 1 0 0.334109 1.232385 2.267707 17 1 0 1.125886 2.449635 0.213558 18 1 0 2.396527 1.174960 -1.545934 19 1 0 3.371123 -1.123229 -0.163570 20 1 0 2.292410 -1.081904 -1.604902 21 1 0 3.381922 1.098861 -0.038442 22 1 0 0.147958 -1.352517 -1.789922 23 1 0 0.143598 1.331738 -1.802175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585347 0.8590891 0.6519770 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8067677754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.014041 0.001867 -0.001453 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507939536158E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002967017 0.000400729 -0.000613305 2 8 0.007291840 0.003843546 0.002822261 3 8 0.002166455 -0.001293614 0.000786911 4 6 0.000801045 -0.001691560 -0.000745882 5 6 0.007284910 -0.000146411 0.002919072 6 6 -0.009940131 0.000397080 -0.002622900 7 6 -0.004223299 -0.003812787 -0.001343746 8 6 0.002160191 -0.006811749 0.001646225 9 6 -0.000509402 -0.000594505 0.000166853 10 6 -0.001163943 0.003621171 -0.000524448 11 6 0.001607323 0.003814790 -0.000023273 12 6 -0.009529527 -0.005196025 -0.002649175 13 6 0.003069461 0.003958102 0.000825295 14 1 0.002012991 -0.000944904 0.000212727 15 1 0.000050829 0.000238663 -0.000250542 16 1 0.000942871 0.001173460 -0.000602390 17 1 0.001879742 0.000920121 0.001306357 18 1 -0.001831369 -0.001972847 -0.000524862 19 1 0.001186485 0.001507883 0.002414322 20 1 0.001807697 0.002000434 -0.000240107 21 1 -0.001941672 -0.001430178 -0.001356582 22 1 0.001277922 0.001148425 -0.001007017 23 1 -0.001433401 0.000870176 -0.000595794 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940131 RMS 0.002918705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010726438 RMS 0.001686297 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 36 37 39 40 41 42 43 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 --- -0.06116 -0.00921 0.00125 0.00709 0.01019 Eigenvalues --- 0.01839 0.01940 0.01978 0.02467 0.02550 Eigenvalues --- 0.03010 0.03070 0.03251 0.03518 0.03700 Eigenvalues --- 0.03958 0.04341 0.04979 0.05299 0.05648 Eigenvalues --- 0.06231 0.06518 0.06833 0.07151 0.07501 Eigenvalues --- 0.07614 0.08287 0.09278 0.10225 0.10505 Eigenvalues --- 0.10840 0.11849 0.13812 0.14209 0.14927 Eigenvalues --- 0.15952 0.18456 0.18764 0.21379 0.25037 Eigenvalues --- 0.26066 0.28449 0.29350 0.29874 0.30910 Eigenvalues --- 0.31315 0.31438 0.31693 0.32245 0.32682 Eigenvalues --- 0.32766 0.33033 0.34079 0.34332 0.35305 Eigenvalues --- 0.38027 0.41617 0.43606 0.49171 0.52099 Eigenvalues --- 0.61647 0.96998 1.021351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R12 D14 R6 1 0.48526 0.46548 0.15918 -0.14959 -0.14818 D38 R27 D55 D19 D54 1 0.14644 0.14460 -0.13319 0.12383 -0.11820 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00298 -0.01934 -0.00179 -0.06116 2 R2 0.00180 -0.01192 -0.00014 -0.00921 3 R3 -0.00072 -0.00819 -0.00041 0.00125 4 R4 0.00052 -0.01888 0.00005 0.00709 5 R5 0.00603 -0.02074 0.00007 0.01019 6 R6 0.07084 -0.14818 0.00006 0.01839 7 R7 -0.16040 0.48526 -0.00007 0.01940 8 R8 0.01322 -0.00839 -0.00046 0.01978 9 R9 0.01061 -0.01584 -0.00036 0.02467 10 R10 -0.17699 0.46548 0.00049 0.02550 11 R11 0.01250 -0.01239 -0.00013 0.03010 12 R12 0.43785 0.15918 0.00044 0.03070 13 R13 0.04697 -0.10450 0.00012 0.03251 14 R14 0.01761 -0.02169 -0.00050 0.03518 15 R15 0.00731 -0.00649 0.00023 0.03700 16 R16 -0.03686 0.06639 0.00040 0.03958 17 R17 -0.00286 0.00236 -0.00061 0.04341 18 R18 0.04358 -0.08772 0.00002 0.04979 19 R19 -0.01053 0.00416 -0.00029 0.05299 20 R20 0.01707 0.00224 -0.00047 0.05648 21 R21 0.00614 -0.00003 0.00010 0.06231 22 R22 0.00621 -0.02306 -0.00018 0.06518 23 R23 -0.00158 -0.00041 -0.00087 0.06833 24 R24 -0.00308 -0.00260 -0.00033 0.07151 25 R25 -0.00149 -0.00265 -0.00002 0.07501 26 R26 -0.00855 -0.01374 -0.00103 0.07614 27 R27 0.27585 0.14460 0.00044 0.08287 28 A1 0.01226 -0.02389 0.00207 0.09278 29 A2 0.00000 -0.00146 -0.00059 0.10225 30 A3 0.00335 -0.00459 -0.00101 0.10505 31 A4 -0.00346 0.00629 -0.00015 0.10840 32 A5 -0.00784 0.01875 -0.00012 0.11849 33 A6 0.07040 -0.03010 0.00170 0.13812 34 A7 -0.02264 0.03339 -0.00081 0.14209 35 A8 -0.00188 -0.02496 -0.00091 0.14927 36 A9 -0.05201 0.01884 -0.00019 0.15952 37 A10 0.09138 -0.07928 0.00054 0.18456 38 A11 -0.01176 0.01698 0.00047 0.18764 39 A12 -0.00665 0.00510 -0.00107 0.21379 40 A13 -0.04702 0.02069 -0.00004 0.25037 41 A14 0.08278 0.00613 0.00209 0.26066 42 A15 -0.02737 0.01143 0.00370 0.28449 43 A16 0.09476 -0.10170 0.00354 0.29350 44 A17 -0.00186 -0.00192 0.00023 0.29874 45 A18 0.00397 -0.00748 -0.00124 0.30910 46 A19 0.06189 0.01855 -0.00020 0.31315 47 A20 -0.00212 0.00932 0.00028 0.31438 48 A21 0.05520 0.02934 0.00121 0.31693 49 A22 -0.10501 -0.00490 0.00180 0.32245 50 A23 0.06908 -0.05859 0.00007 0.32682 51 A24 0.06810 -0.03077 0.00003 0.32766 52 A25 0.01634 -0.07877 -0.00014 0.33033 53 A26 -0.04513 0.01857 -0.00108 0.34079 54 A27 -0.01544 0.02869 0.00413 0.34332 55 A28 -0.00050 0.01905 -0.00568 0.35305 56 A29 -0.01842 0.02400 0.01525 0.38027 57 A30 -0.00424 0.01008 -0.00181 0.41617 58 A31 0.02593 -0.03580 -0.00513 0.43606 59 A32 -0.01178 0.01345 -0.00314 0.49171 60 A33 0.02657 -0.05077 0.00513 0.52099 61 A34 -0.01269 0.03609 0.00462 0.61647 62 A35 0.07971 -0.06519 0.00782 0.96998 63 A36 0.05431 -0.02272 -0.00548 1.02135 64 A37 0.02126 -0.05597 0.000001000.00000 65 A38 -0.04102 0.01888 0.000001000.00000 66 A39 -0.01611 0.01342 0.000001000.00000 67 A40 -0.00260 0.02300 0.000001000.00000 68 A41 -0.01771 0.00661 0.000001000.00000 69 A42 -0.00519 0.00623 0.000001000.00000 70 A43 0.00845 -0.01407 0.000001000.00000 71 A44 0.00610 -0.00352 0.000001000.00000 72 A45 0.00594 0.00984 0.000001000.00000 73 A46 0.00409 -0.00589 0.000001000.00000 74 A47 -0.01420 0.02948 0.000001000.00000 75 A48 0.00455 -0.02848 0.000001000.00000 76 A49 -0.00629 0.02219 0.000001000.00000 77 A50 0.00530 -0.00407 0.000001000.00000 78 A51 0.00938 -0.00809 0.000001000.00000 79 A52 0.00228 -0.01438 0.000001000.00000 80 A53 -0.06498 0.05221 0.000001000.00000 81 A54 -0.04125 0.03097 0.000001000.00000 82 A55 -0.06057 0.05673 0.000001000.00000 83 D1 -0.00135 -0.10579 0.000001000.00000 84 D2 -0.00875 -0.09021 0.000001000.00000 85 D3 0.00065 0.01883 0.000001000.00000 86 D4 0.00328 0.06160 0.000001000.00000 87 D5 0.09317 0.06080 0.000001000.00000 88 D6 0.01106 0.08535 0.000001000.00000 89 D7 0.03512 0.05191 0.000001000.00000 90 D8 0.17969 -0.05183 0.000001000.00000 91 D9 0.00179 0.10488 0.000001000.00000 92 D10 0.02585 0.07144 0.000001000.00000 93 D11 0.17042 -0.03231 0.000001000.00000 94 D12 -0.00871 -0.04555 0.000001000.00000 95 D13 0.07703 -0.02933 0.000001000.00000 96 D14 0.17457 -0.14959 0.000001000.00000 97 D15 -0.08420 -0.00911 0.000001000.00000 98 D16 0.00154 0.00710 0.000001000.00000 99 D17 0.09907 -0.11316 0.000001000.00000 100 D18 -0.17937 0.10762 0.000001000.00000 101 D19 -0.09363 0.12383 0.000001000.00000 102 D20 0.00391 0.00358 0.000001000.00000 103 D21 -0.03499 0.00666 0.000001000.00000 104 D22 -0.01293 0.00300 0.000001000.00000 105 D23 -0.02948 0.00282 0.000001000.00000 106 D24 -0.01445 0.00627 0.000001000.00000 107 D25 0.00761 0.00261 0.000001000.00000 108 D26 -0.00895 0.00243 0.000001000.00000 109 D27 -0.03550 -0.00924 0.000001000.00000 110 D28 -0.01344 -0.01290 0.000001000.00000 111 D29 -0.03000 -0.01307 0.000001000.00000 112 D30 -0.05981 0.10849 0.000001000.00000 113 D31 0.12906 -0.05847 0.000001000.00000 114 D32 0.00367 -0.00818 0.000001000.00000 115 D33 0.00699 0.04585 0.000001000.00000 116 D34 0.03352 0.00996 0.000001000.00000 117 D35 -0.01907 -0.02155 0.000001000.00000 118 D36 -0.01576 0.03247 0.000001000.00000 119 D37 -0.17519 0.09242 0.000001000.00000 120 D38 -0.17187 0.14644 0.000001000.00000 121 D39 -0.14534 0.11055 0.000001000.00000 122 D40 0.01629 -0.01488 0.000001000.00000 123 D41 -0.00237 -0.01058 0.000001000.00000 124 D42 0.00950 -0.00103 0.000001000.00000 125 D43 0.03511 0.00779 0.000001000.00000 126 D44 0.01645 0.01208 0.000001000.00000 127 D45 0.02832 0.02164 0.000001000.00000 128 D46 0.03200 0.00056 0.000001000.00000 129 D47 0.01334 0.00485 0.000001000.00000 130 D48 0.02522 0.01440 0.000001000.00000 131 D49 -0.05594 0.07731 0.000001000.00000 132 D50 -0.05327 0.07742 0.000001000.00000 133 D51 -0.05468 0.08543 0.000001000.00000 134 D52 0.02917 -0.04978 0.000001000.00000 135 D53 0.05372 -0.06477 0.000001000.00000 136 D54 0.14238 -0.11820 0.000001000.00000 137 D55 0.16693 -0.13319 0.000001000.00000 138 D56 -0.02898 0.07217 0.000001000.00000 139 D57 -0.00443 0.05718 0.000001000.00000 140 D58 -0.05096 0.03372 0.000001000.00000 141 D59 -0.05008 0.02727 0.000001000.00000 142 D60 -0.04818 0.00609 0.000001000.00000 143 D61 -0.16553 0.11801 0.000001000.00000 144 D62 -0.16465 0.11156 0.000001000.00000 145 D63 -0.16276 0.09038 0.000001000.00000 146 D64 0.00186 -0.06701 0.000001000.00000 147 D65 0.00274 -0.07346 0.000001000.00000 148 D66 0.00463 -0.09464 0.000001000.00000 149 D67 0.01770 0.00377 0.000001000.00000 150 D68 0.03206 -0.00198 0.000001000.00000 151 D69 -0.00379 0.01417 0.000001000.00000 152 D70 0.01057 0.00843 0.000001000.00000 153 D71 -0.04406 0.03901 0.000001000.00000 154 D72 -0.14636 0.10039 0.000001000.00000 155 D73 0.02634 -0.06409 0.000001000.00000 156 D74 -0.06203 0.05267 0.000001000.00000 157 D75 -0.16433 0.11405 0.000001000.00000 158 D76 0.00837 -0.05044 0.000001000.00000 159 D77 -0.05184 0.06076 0.000001000.00000 160 D78 -0.03681 0.05255 0.000001000.00000 161 D79 -0.00768 -0.00676 0.000001000.00000 162 D80 -0.01692 -0.00162 0.000001000.00000 163 D81 -0.00989 -0.01356 0.000001000.00000 164 D82 0.10970 -0.09266 0.000001000.00000 165 D83 0.10046 -0.08752 0.000001000.00000 166 D84 0.10749 -0.09946 0.000001000.00000 167 D85 -0.06006 0.06448 0.000001000.00000 168 D86 -0.06931 0.06962 0.000001000.00000 169 D87 -0.06228 0.05768 0.000001000.00000 170 D88 0.03954 -0.01442 0.000001000.00000 171 D89 0.03924 0.00553 0.000001000.00000 172 D90 0.02829 0.02956 0.000001000.00000 173 D91 0.05449 -0.02466 0.000001000.00000 174 D92 0.05418 -0.00471 0.000001000.00000 175 D93 0.04323 0.01932 0.000001000.00000 176 D94 0.04314 -0.02117 0.000001000.00000 177 D95 0.04283 -0.00122 0.000001000.00000 178 D96 0.03188 0.02281 0.000001000.00000 179 D97 0.02430 0.05025 0.000001000.00000 180 D98 0.04019 0.00295 0.000001000.00000 181 D99 0.02768 0.02008 0.000001000.00000 182 D100 -0.13296 0.04072 0.000001000.00000 RFO step: Lambda0=5.211674149D-05 Lambda=-9.21315698D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.04281333 RMS(Int)= 0.00109379 Iteration 2 RMS(Cart)= 0.00125027 RMS(Int)= 0.00043408 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66150 0.00119 0.00000 -0.00249 -0.00208 2.65942 R2 2.66674 -0.00100 0.00000 -0.01032 -0.01009 2.65664 R3 2.31328 -0.00869 0.00000 -0.01544 -0.01544 2.29784 R4 2.30468 0.00263 0.00000 -0.00221 -0.00221 2.30247 R5 2.81069 0.00284 0.00000 0.00345 0.00349 2.81418 R6 2.64715 0.00859 0.00000 0.00523 0.00464 2.65179 R7 4.05493 0.00001 0.00000 0.04894 0.04839 4.10332 R8 2.06258 0.00222 0.00000 0.00525 0.00552 2.06811 R9 2.81506 -0.00102 0.00000 -0.00636 -0.00696 2.80810 R10 4.09574 -0.00049 0.00000 0.04623 0.04565 4.14139 R11 2.06206 0.00160 0.00000 0.00552 0.00552 2.06758 R12 5.86263 -0.00054 0.00000 -0.14474 -0.14418 5.71845 R13 2.63588 -0.00061 0.00000 -0.01838 -0.01850 2.61738 R14 2.80030 0.00570 0.00000 0.01894 0.01904 2.81934 R15 2.07954 0.00201 0.00000 0.00516 0.00516 2.08471 R16 2.63952 0.00103 0.00000 0.00581 0.00574 2.64527 R17 2.08057 -0.00028 0.00000 -0.00141 -0.00141 2.07916 R18 2.63897 -0.00167 0.00000 -0.02225 -0.02191 2.61707 R19 2.08295 -0.00108 0.00000 -0.00562 -0.00565 2.07729 R20 2.83506 -0.00784 0.00000 -0.02451 -0.02435 2.81070 R21 2.08778 -0.00236 0.00000 -0.00687 -0.00687 2.08091 R22 2.85535 0.01073 0.00000 0.03740 0.03765 2.89299 R23 2.12198 -0.00051 0.00000 0.00126 0.00126 2.12325 R24 2.12998 -0.00039 0.00000 0.00181 0.00181 2.13179 R25 2.12149 0.00287 0.00000 0.01016 0.01016 2.13164 R26 2.11788 0.00228 0.00000 0.00940 0.00935 2.12723 R27 4.09950 0.00153 0.00000 -0.17783 -0.17768 3.92182 A1 1.88193 0.00194 0.00000 0.00193 0.00170 1.88362 A2 2.02796 0.00050 0.00000 -0.00042 -0.00041 2.02754 A3 1.90556 -0.00139 0.00000 -0.00354 -0.00400 1.90156 A4 2.34957 0.00089 0.00000 0.00352 0.00351 2.35308 A5 1.86596 -0.00049 0.00000 0.00027 -0.00003 1.86592 A6 1.75766 -0.00012 0.00000 -0.01322 -0.01288 1.74478 A7 2.09741 0.00055 0.00000 0.00134 0.00103 2.09844 A8 1.88282 -0.00050 0.00000 -0.00273 -0.00359 1.87923 A9 2.20455 -0.00005 0.00000 0.01520 0.01529 2.21984 A10 1.53965 0.00064 0.00000 -0.01691 -0.01650 1.52315 A11 1.87422 -0.00171 0.00000 -0.00456 -0.00437 1.86986 A12 1.87509 -0.00016 0.00000 0.00596 0.00484 1.87993 A13 2.19427 0.00137 0.00000 0.00294 0.00290 2.19717 A14 1.74246 0.00073 0.00000 0.01516 0.01515 1.75761 A15 2.10395 0.00032 0.00000 -0.00451 -0.00461 2.09934 A16 1.55162 -0.00034 0.00000 -0.00722 -0.00645 1.54517 A17 2.03260 -0.00120 0.00000 -0.00511 -0.00364 2.02896 A18 1.89711 0.00166 0.00000 0.00593 0.00495 1.90206 A19 1.61643 0.00035 0.00000 0.08551 0.08609 1.70252 A20 2.35348 -0.00046 0.00000 -0.00077 -0.00159 2.35189 A21 1.57395 0.00032 0.00000 -0.09537 -0.09518 1.47877 A22 1.53273 -0.00078 0.00000 0.01159 0.01075 1.54349 A23 1.69060 0.00071 0.00000 -0.00374 -0.00417 1.68643 A24 1.64636 -0.00078 0.00000 -0.02988 -0.02992 1.61644 A25 1.72409 -0.00019 0.00000 0.02516 0.02534 1.74943 A26 2.10344 -0.00151 0.00000 0.00219 0.00186 2.10529 A27 2.09131 0.00053 0.00000 0.00190 0.00176 2.09307 A28 2.01890 0.00105 0.00000 -0.00077 -0.00025 2.01865 A29 2.06415 -0.00015 0.00000 0.00706 0.00698 2.07113 A30 2.10652 -0.00012 0.00000 -0.00144 -0.00147 2.10505 A31 2.10025 0.00025 0.00000 -0.00551 -0.00544 2.09481 A32 2.05647 0.00267 0.00000 0.01672 0.01629 2.07276 A33 2.10557 -0.00193 0.00000 -0.01056 -0.01136 2.09421 A34 2.11103 -0.00077 0.00000 -0.00070 -0.00023 2.11080 A35 1.68608 0.00003 0.00000 -0.05072 -0.05083 1.63525 A36 1.65419 0.00078 0.00000 0.01202 0.01194 1.66613 A37 1.70934 -0.00030 0.00000 -0.00822 -0.00806 1.70128 A38 2.08768 0.00037 0.00000 0.01020 0.00974 2.09742 A39 2.09388 0.00054 0.00000 0.00467 0.00394 2.09782 A40 2.03650 -0.00110 0.00000 0.00356 0.00346 2.03996 A41 1.98188 0.00060 0.00000 0.00764 0.00715 1.98903 A42 1.93672 -0.00208 0.00000 0.00005 -0.00001 1.93671 A43 1.88447 -0.00160 0.00000 -0.00783 -0.00756 1.87691 A44 1.90846 0.00174 0.00000 0.00687 0.00686 1.91531 A45 1.88907 0.00128 0.00000 -0.00440 -0.00411 1.88496 A46 1.85838 0.00007 0.00000 -0.00342 -0.00349 1.85489 A47 1.98606 -0.00215 0.00000 -0.00515 -0.00534 1.98072 A48 1.88157 0.00039 0.00000 0.00539 0.00519 1.88676 A49 1.91733 -0.00023 0.00000 -0.00664 -0.00614 1.91120 A50 1.89824 0.00096 0.00000 -0.00259 -0.00218 1.89606 A51 1.91272 0.00177 0.00000 0.01008 0.00941 1.92213 A52 1.86363 -0.00068 0.00000 -0.00094 -0.00075 1.86288 A53 1.20791 0.00038 0.00000 0.01093 0.01079 1.21870 A54 1.77462 -0.00017 0.00000 0.03156 0.03105 1.80567 A55 1.81665 -0.00026 0.00000 0.05128 0.05114 1.86778 D1 -3.13092 -0.00014 0.00000 -0.00119 -0.00157 -3.13249 D2 -0.00205 0.00009 0.00000 -0.02976 -0.02970 -0.03174 D3 3.14078 0.00004 0.00000 0.07562 0.07604 -3.06636 D4 0.00069 -0.00013 0.00000 0.05263 0.05295 0.05364 D5 -1.54535 0.00051 0.00000 0.01132 0.01175 -1.53360 D6 0.00268 -0.00002 0.00000 -0.00588 -0.00607 -0.00339 D7 1.96763 -0.00079 0.00000 -0.01418 -0.01520 1.95243 D8 -2.67142 0.00002 0.00000 -0.04170 -0.04206 -2.71348 D9 3.12824 0.00027 0.00000 -0.04197 -0.04173 3.08651 D10 -1.18999 -0.00050 0.00000 -0.05026 -0.05086 -1.24085 D11 0.45414 0.00031 0.00000 -0.07779 -0.07772 0.37642 D12 -0.00217 -0.00006 0.00000 0.03715 0.03726 0.03509 D13 1.85862 -0.00002 0.00000 0.05485 0.05458 1.91320 D14 -2.65130 0.00005 0.00000 0.05147 0.05131 -2.59998 D15 -1.87986 0.00051 0.00000 0.05314 0.05333 -1.82654 D16 -0.01907 0.00055 0.00000 0.07085 0.07064 0.05157 D17 1.75420 0.00062 0.00000 0.06747 0.06738 1.82158 D18 2.63480 0.00009 0.00000 0.07060 0.07111 2.70590 D19 -1.78760 0.00013 0.00000 0.08830 0.08842 -1.69918 D20 -0.01433 0.00020 0.00000 0.08492 0.08515 0.07083 D21 -0.93064 -0.00069 0.00000 -0.05979 -0.05926 -0.98990 D22 -3.05069 0.00089 0.00000 -0.05581 -0.05530 -3.10600 D23 1.19341 0.00000 0.00000 -0.05281 -0.05238 1.14103 D24 1.02138 -0.00145 0.00000 -0.06599 -0.06584 0.95554 D25 -1.09868 0.00012 0.00000 -0.06202 -0.06188 -1.16055 D26 -3.13775 -0.00076 0.00000 -0.05902 -0.05896 3.08648 D27 -3.03183 -0.00136 0.00000 -0.05677 -0.05642 -3.08825 D28 1.13130 0.00021 0.00000 -0.05279 -0.05246 1.07884 D29 -0.90778 -0.00067 0.00000 -0.04979 -0.04954 -0.95731 D30 -2.47673 -0.00142 0.00000 0.03186 0.03199 -2.44473 D31 1.22945 -0.00130 0.00000 -0.00606 -0.00635 1.22310 D32 0.00100 0.00012 0.00000 -0.05675 -0.05700 -0.05600 D33 -3.13871 -0.00010 0.00000 -0.08578 -0.08615 3.05833 D34 1.60711 0.00019 0.00000 0.03730 0.03760 1.64471 D35 -1.95196 0.00053 0.00000 -0.06801 -0.06710 -2.01906 D36 1.19152 0.00031 0.00000 -0.09704 -0.09625 1.09527 D37 2.68062 0.00042 0.00000 -0.06766 -0.06757 2.61306 D38 -0.45908 0.00020 0.00000 -0.09669 -0.09672 -0.55580 D39 -1.99645 0.00048 0.00000 0.02639 0.02703 -1.96942 D40 -0.99244 0.00144 0.00000 -0.06297 -0.06255 -1.05499 D41 1.11225 0.00196 0.00000 -0.05875 -0.05879 1.05347 D42 -3.11465 0.00094 0.00000 -0.05406 -0.05424 3.11429 D43 0.95985 -0.00018 0.00000 -0.05992 -0.05950 0.90034 D44 3.06454 0.00034 0.00000 -0.05570 -0.05574 3.00880 D45 -1.16237 -0.00068 0.00000 -0.05101 -0.05119 -1.21356 D46 3.06886 0.00013 0.00000 -0.06466 -0.06424 3.00462 D47 -1.10964 0.00066 0.00000 -0.06044 -0.06047 -1.17011 D48 0.94664 -0.00036 0.00000 -0.05575 -0.05592 0.89072 D49 1.65549 0.00072 0.00000 -0.02734 -0.02601 1.62948 D50 -2.59442 -0.00046 0.00000 -0.03523 -0.03753 -2.63194 D51 -0.24038 -0.00091 0.00000 -0.03156 -0.03151 -0.27189 D52 -1.14449 0.00036 0.00000 0.01778 0.01803 -1.12646 D53 1.83004 0.00025 0.00000 0.01808 0.01801 1.84805 D54 0.58621 -0.00045 0.00000 -0.01933 -0.01942 0.56679 D55 -2.72244 -0.00056 0.00000 -0.01904 -0.01945 -2.74189 D56 -2.96413 -0.00001 0.00000 -0.01019 -0.00990 -2.97403 D57 0.01040 -0.00011 0.00000 -0.00989 -0.00992 0.00048 D58 1.23316 0.00042 0.00000 0.02402 0.02349 1.25664 D59 -2.94313 0.00055 0.00000 0.02127 0.02097 -2.92216 D60 -0.91859 -0.00017 0.00000 0.01962 0.01969 -0.89890 D61 -0.52245 0.00034 0.00000 0.04635 0.04633 -0.47611 D62 1.58445 0.00047 0.00000 0.04359 0.04382 1.62827 D63 -2.67419 -0.00025 0.00000 0.04195 0.04253 -2.63166 D64 3.01175 0.00000 0.00000 0.03700 0.03677 3.04852 D65 -1.16454 0.00013 0.00000 0.03425 0.03425 -1.13028 D66 0.86000 -0.00059 0.00000 0.03260 0.03297 0.89297 D67 -0.01845 -0.00009 0.00000 -0.03404 -0.03457 -0.05302 D68 2.97220 -0.00036 0.00000 0.00638 0.00576 2.97796 D69 -2.99360 0.00005 0.00000 -0.03473 -0.03493 -3.02854 D70 -0.00295 -0.00021 0.00000 0.00569 0.00539 0.00244 D71 1.15411 -0.00021 0.00000 0.04147 0.04134 1.19545 D72 -0.57969 -0.00122 0.00000 0.05545 0.05593 -0.52376 D73 2.95416 -0.00041 0.00000 0.00153 0.00163 2.95579 D74 -1.83605 0.00016 0.00000 0.00181 0.00161 -1.83444 D75 2.71334 -0.00085 0.00000 0.01579 0.01620 2.72954 D76 -0.03599 -0.00004 0.00000 -0.03813 -0.03810 -0.07409 D77 -1.75924 0.00026 0.00000 0.02314 0.02416 -1.73509 D78 1.22666 0.00028 0.00000 0.06630 0.06678 1.29344 D79 -1.15620 -0.00063 0.00000 0.01851 0.01898 -1.13722 D80 1.00182 0.00050 0.00000 0.03337 0.03353 1.03535 D81 3.03226 -0.00151 0.00000 0.02467 0.02492 3.05718 D82 0.59588 -0.00006 0.00000 -0.03156 -0.03149 0.56438 D83 2.75389 0.00107 0.00000 -0.01670 -0.01694 2.73696 D84 -1.49885 -0.00095 0.00000 -0.02540 -0.02554 -1.52440 D85 -2.92541 -0.00050 0.00000 0.02081 0.02111 -2.90430 D86 -0.76739 0.00063 0.00000 0.03567 0.03567 -0.73173 D87 1.26305 -0.00138 0.00000 0.02697 0.02706 1.29011 D88 -0.05255 -0.00002 0.00000 -0.01865 -0.01894 -0.07148 D89 -2.15007 0.00020 0.00000 -0.02033 -0.02054 -2.17061 D90 2.10171 -0.00051 0.00000 -0.02334 -0.02364 2.07807 D91 -2.22590 0.00094 0.00000 -0.02955 -0.02958 -2.25548 D92 1.95976 0.00115 0.00000 -0.03123 -0.03118 1.92858 D93 -0.07164 0.00044 0.00000 -0.03424 -0.03428 -0.10592 D94 2.03957 -0.00077 0.00000 -0.02675 -0.02683 2.01274 D95 -0.05796 -0.00056 0.00000 -0.02843 -0.02843 -0.08638 D96 -2.08936 -0.00127 0.00000 -0.03144 -0.03153 -2.12089 D97 0.54545 -0.00025 0.00000 0.01630 0.01657 0.56202 D98 -1.64875 0.00140 0.00000 0.02043 0.02109 -1.62766 D99 2.58128 -0.00029 0.00000 0.01871 0.01912 2.60040 D100 0.41079 -0.00010 0.00000 -0.02078 -0.02158 0.38920 Item Value Threshold Converged? Maximum Force 0.010726 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.274465 0.001800 NO RMS Displacement 0.042710 0.001200 NO Predicted change in Energy=-2.029393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.996329 -7.128662 0.491200 2 8 0 -3.135077 -7.021223 -0.126332 3 8 0 1.068094 -6.728172 1.236357 4 6 0 -0.011457 -6.237529 0.956401 5 6 0 -0.560493 -4.853472 0.930574 6 6 0 -1.872843 -4.944016 0.442003 7 6 0 -2.155813 -6.384493 0.211588 8 6 0 -0.676627 -4.455330 3.061980 9 6 0 -1.478702 -5.537842 3.383284 10 6 0 -2.778628 -5.587304 2.866342 11 6 0 -3.234573 -4.522899 2.106683 12 6 0 -2.724811 -3.149253 2.362578 13 6 0 -1.273106 -3.104898 2.846579 14 1 0 0.395281 -4.468096 3.322469 15 1 0 -1.057251 -6.414145 3.898076 16 1 0 -3.379438 -6.501194 2.976774 17 1 0 -4.177938 -4.607279 1.544972 18 1 0 -2.841273 -2.501137 1.452193 19 1 0 -1.236391 -2.545327 3.825331 20 1 0 -0.639427 -2.525974 2.118251 21 1 0 -3.373349 -2.689593 3.163019 22 1 0 0.113834 -3.994406 0.859942 23 1 0 -2.394325 -4.179125 -0.141166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.228706 0.000000 3 O 2.231029 4.428255 0.000000 4 C 1.407303 3.397571 1.218415 0.000000 5 C 2.357858 3.527701 2.502059 1.489202 0.000000 6 C 2.354438 2.496203 3.530343 2.324336 1.403268 7 C 1.405836 1.215966 3.400271 2.274776 2.325083 8 C 3.722609 4.774213 3.397464 2.837630 2.171381 9 C 3.335797 4.154684 3.537280 2.920981 2.706890 10 C 3.345695 3.337555 4.330786 3.424603 3.034111 11 C 3.795988 3.352295 4.912600 3.827738 2.939934 12 C 4.724977 4.621162 5.335088 4.344775 3.104717 13 C 4.670663 5.257636 4.604579 3.870130 2.690056 14 H 4.126896 5.556627 3.148410 2.982382 2.604454 15 H 3.481530 4.569657 3.420592 3.127032 3.389475 16 H 3.500143 3.155853 4.781329 3.936334 3.853359 17 H 4.194096 3.115757 5.666947 4.512615 3.677500 18 H 5.073590 4.796795 5.761732 4.713204 3.317758 19 H 5.672831 6.265324 5.432276 4.833588 3.763507 20 H 4.894835 5.610141 4.620804 3.939528 2.614202 21 H 5.700366 5.444228 6.304646 5.362772 4.192652 22 H 3.345444 4.548602 2.919893 2.248689 1.094395 23 H 3.324763 2.937083 4.514815 3.334627 2.228521 6 7 8 9 10 6 C 0.000000 7 C 1.485981 0.000000 8 C 2.921305 3.746250 0.000000 9 C 3.026402 3.351858 1.385060 0.000000 10 C 2.666774 2.840972 2.395422 1.399816 0.000000 11 C 2.191531 2.867166 2.731345 2.396435 1.384892 12 C 2.763265 3.926486 2.527857 2.880970 2.490134 13 C 3.086102 4.298615 1.491929 2.499908 2.903331 14 H 3.697021 4.456258 1.103179 2.158672 3.396230 15 H 3.843294 3.846805 2.163535 1.100245 2.170549 16 H 3.334621 3.026075 3.390871 2.169354 1.099256 17 H 2.577479 3.004229 3.818845 3.395764 2.159753 18 H 2.815315 4.133934 3.331062 3.848024 3.395316 19 H 4.195913 5.351977 2.131701 3.034676 3.542849 20 H 3.190305 4.563218 2.148121 3.372838 3.808880 21 H 3.838993 4.883198 3.224956 3.427933 2.972951 22 H 2.241276 3.359193 2.384586 3.359408 3.863846 23 H 1.094115 2.246102 3.645122 3.886673 3.343017 11 12 13 14 15 11 C 0.000000 12 C 1.487361 0.000000 13 C 2.530914 1.530906 0.000000 14 H 3.828443 3.520754 2.206421 0.000000 15 H 3.395090 3.974674 3.478988 2.495652 0.000000 16 H 2.166032 3.470055 3.998552 4.301337 2.499786 17 H 1.101171 2.214926 3.519856 4.908482 4.305874 18 H 2.161149 1.123574 2.183572 4.223995 4.947394 19 H 3.295037 2.172503 1.128017 2.571432 3.873646 20 H 3.274542 2.190206 1.125683 2.508505 4.296537 21 H 2.120404 1.128093 2.164170 4.170260 4.447123 22 H 3.611855 3.321160 2.580998 2.523417 4.056702 23 H 2.424257 2.727378 3.367153 4.456699 4.806096 16 17 18 19 20 16 H 0.000000 17 H 2.504909 0.000000 18 H 4.314444 2.496221 0.000000 19 H 4.578382 4.254925 2.865201 0.000000 20 H 4.903784 4.145063 2.300516 1.808553 0.000000 21 H 3.816153 2.634950 1.801539 2.241887 2.931321 22 H 4.792485 4.389099 3.363521 3.566015 2.075340 23 H 4.010487 2.491517 2.356735 4.443332 3.304170 21 22 23 21 H 0.000000 22 H 4.378030 0.000000 23 H 3.754308 2.706880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.181513 0.051798 0.177561 2 8 0 -1.842098 2.251948 0.071397 3 8 0 -2.033861 -2.172147 0.078778 4 6 0 -1.506043 -1.116156 -0.222598 5 6 0 -0.291652 -0.732186 -0.994312 6 6 0 -0.266633 0.669945 -1.044938 7 6 0 -1.434218 1.157082 -0.265464 8 6 0 1.252396 -1.369342 0.393075 9 6 0 0.820461 -0.614061 1.470745 10 6 0 0.857837 0.781666 1.370588 11 6 0 1.383966 1.353606 0.224290 12 6 0 2.449983 0.652009 -0.539655 13 6 0 2.347168 -0.874684 -0.491595 14 1 0 1.086513 -2.459937 0.383627 15 1 0 0.311886 -1.091521 2.321582 16 1 0 0.380893 1.400957 2.143483 17 1 0 1.268233 2.433178 0.040694 18 1 0 2.472175 0.997391 -1.608597 19 1 0 3.323046 -1.289760 -0.107152 20 1 0 2.206387 -1.286361 -1.529798 21 1 0 3.441413 0.948941 -0.090778 22 1 0 0.144433 -1.428097 -1.717664 23 1 0 0.145201 1.275137 -1.858095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627208 0.8576042 0.6499127 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7114178521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 0.019708 0.000339 0.018021 Ang= 3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503853151006E-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 8 0.000984595 -0.003534964 0.002053814 2 8 -0.008303932 -0.005475655 -0.005149655 3 8 0.003913230 -0.001715580 0.002346536 4 6 -0.000242119 0.002004655 -0.003012520 5 6 0.001120867 -0.001600748 -0.005323034 6 6 0.005327319 0.005683093 -0.005903720 7 6 0.003126447 0.003106390 0.003532612 8 6 -0.000673182 0.005225445 0.006794865 9 6 0.002756569 -0.001509904 0.001203776 10 6 -0.004785044 0.000749940 0.005005008 11 6 0.000338771 0.000541281 -0.000410969 12 6 0.005006192 0.003570290 0.002171512 13 6 -0.003780586 -0.000345325 -0.001677252 14 1 0.000050878 -0.000452694 -0.001691491 15 1 0.000233910 -0.000876371 -0.000298983 16 1 -0.000148277 -0.001611200 -0.001413170 17 1 -0.000813057 0.000676388 0.000207460 18 1 0.000194442 -0.002034766 0.000214471 19 1 0.000511021 -0.001302754 -0.001549060 20 1 -0.002072160 0.000665189 0.002218273 21 1 -0.000709393 -0.000881136 -0.001171318 22 1 -0.000661663 -0.001203117 -0.001254216 23 1 -0.001374827 0.000321544 0.003107062 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303932 RMS 0.002898001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010985859 RMS 0.001322951 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 41 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 --- -0.06190 0.00104 0.00258 0.00763 0.01066 Eigenvalues --- 0.01829 0.01923 0.02038 0.02456 0.02536 Eigenvalues --- 0.03007 0.03093 0.03247 0.03510 0.03699 Eigenvalues --- 0.03970 0.04313 0.04950 0.05284 0.05614 Eigenvalues --- 0.06171 0.06509 0.06802 0.07148 0.07489 Eigenvalues --- 0.07648 0.08206 0.09355 0.10322 0.10615 Eigenvalues --- 0.11007 0.11857 0.13897 0.14374 0.14984 Eigenvalues --- 0.15954 0.18522 0.18767 0.21318 0.25007 Eigenvalues --- 0.26129 0.28214 0.29274 0.29783 0.30931 Eigenvalues --- 0.31314 0.31432 0.31676 0.32232 0.32673 Eigenvalues --- 0.32778 0.33034 0.34076 0.34307 0.35306 Eigenvalues --- 0.38222 0.41647 0.43649 0.49175 0.52052 Eigenvalues --- 0.61619 0.97030 1.025641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D19 D55 1 0.48970 0.47115 -0.14939 0.14289 -0.13748 D14 D61 D18 D62 D54 1 -0.13360 0.13339 0.12604 0.12600 -0.12337 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00288 -0.01938 0.00477 -0.06190 2 R2 0.00249 -0.01337 0.00048 0.00104 3 R3 0.00134 -0.00896 0.00156 0.00258 4 R4 0.00081 -0.01909 0.00122 0.00763 5 R5 0.00504 -0.01988 0.00149 0.01066 6 R6 0.06757 -0.14939 -0.00010 0.01829 7 R7 -0.13796 0.48970 -0.00037 0.01923 8 R8 0.01153 -0.00810 0.00206 0.02038 9 R9 0.01129 -0.01674 -0.00009 0.02456 10 R10 -0.15219 0.47115 0.00099 0.02536 11 R11 0.01081 -0.01183 -0.00026 0.03007 12 R12 0.46742 0.11525 0.00222 0.03093 13 R13 0.04616 -0.10743 0.00041 0.03247 14 R14 0.01262 -0.02098 -0.00060 0.03510 15 R15 0.00609 -0.00621 0.00048 0.03699 16 R16 -0.03599 0.06834 0.00128 0.03970 17 R17 -0.00242 0.00225 0.00137 0.04313 18 R18 0.04069 -0.08890 0.00076 0.04950 19 R19 -0.00974 0.00433 -0.00052 0.05284 20 R20 0.01858 -0.00055 -0.00066 0.05614 21 R21 0.00653 -0.00041 -0.00071 0.06171 22 R22 0.00057 -0.01947 0.00045 0.06509 23 R23 -0.00161 -0.00036 -0.00165 0.06802 24 R24 -0.00300 -0.00202 0.00055 0.07148 25 R25 -0.00257 -0.00226 -0.00070 0.07489 26 R26 -0.00917 -0.01257 -0.00192 0.07648 27 R27 0.30249 0.08254 -0.00184 0.08206 28 A1 0.01053 -0.02620 -0.00229 0.09355 29 A2 -0.00018 -0.00166 -0.00023 0.10322 30 A3 0.00359 -0.00443 -0.00112 0.10615 31 A4 -0.00358 0.00647 0.00106 0.11007 32 A5 -0.00602 0.01785 -0.00057 0.11857 33 A6 0.07048 -0.03071 -0.00068 0.13897 34 A7 -0.01833 0.03074 0.00069 0.14374 35 A8 -0.00350 -0.02627 -0.00021 0.14984 36 A9 -0.04967 0.02005 -0.00015 0.15954 37 A10 0.08760 -0.08243 0.00024 0.18522 38 A11 -0.01286 0.01738 0.00017 0.18767 39 A12 -0.00769 0.00547 -0.00107 0.21318 40 A13 -0.04473 0.01927 -0.00005 0.25007 41 A14 0.08050 0.00619 -0.00350 0.26129 42 A15 -0.02669 0.01131 0.00005 0.28214 43 A16 0.09038 -0.09784 -0.00039 0.29274 44 A17 -0.00160 -0.00099 -0.00011 0.29783 45 A18 0.00527 -0.00758 0.00060 0.30931 46 A19 0.04730 0.04226 -0.00038 0.31314 47 A20 -0.00355 0.00942 -0.00051 0.31432 48 A21 0.06835 -0.00016 -0.00208 0.31676 49 A22 -0.10497 -0.00061 -0.00157 0.32232 50 A23 0.06902 -0.05928 0.00076 0.32673 51 A24 0.06911 -0.03798 -0.00274 0.32778 52 A25 0.00728 -0.06986 -0.00110 0.33034 53 A26 -0.04026 0.01878 0.00049 0.34076 54 A27 -0.01551 0.02944 0.00029 0.34307 55 A28 -0.00089 0.01616 -0.00036 0.35306 56 A29 -0.01822 0.02366 -0.00564 0.38222 57 A30 -0.00402 0.01040 0.00035 0.41647 58 A31 0.02476 -0.03563 0.00154 0.43649 59 A32 -0.01252 0.01589 0.00093 0.49175 60 A33 0.02676 -0.05196 0.00149 0.52052 61 A34 -0.01368 0.03642 0.00379 0.61619 62 A35 0.08389 -0.07593 -0.00198 0.97030 63 A36 0.05002 -0.02163 0.01291 1.02564 64 A37 0.01645 -0.05674 0.000001000.00000 65 A38 -0.03572 0.01806 0.000001000.00000 66 A39 -0.01255 0.00980 0.000001000.00000 67 A40 -0.00173 0.02318 0.000001000.00000 68 A41 -0.01757 0.00682 0.000001000.00000 69 A42 -0.00426 0.00826 0.000001000.00000 70 A43 0.00907 -0.01395 0.000001000.00000 71 A44 0.00476 -0.00258 0.000001000.00000 72 A45 0.00580 0.00655 0.000001000.00000 73 A46 0.00409 -0.00632 0.000001000.00000 74 A47 -0.01161 0.02844 0.000001000.00000 75 A48 0.00365 -0.02653 0.000001000.00000 76 A49 -0.00646 0.01965 0.000001000.00000 77 A50 0.00453 -0.00553 0.000001000.00000 78 A51 0.00810 -0.00605 0.000001000.00000 79 A52 0.00267 -0.01321 0.000001000.00000 80 A53 -0.06308 0.05789 0.000001000.00000 81 A54 -0.04142 0.04442 0.000001000.00000 82 A55 -0.06530 0.06877 0.000001000.00000 83 D1 -0.00114 -0.10632 0.000001000.00000 84 D2 -0.00477 -0.09829 0.000001000.00000 85 D3 -0.00778 0.04232 0.000001000.00000 86 D4 -0.00310 0.07560 0.000001000.00000 87 D5 0.09175 0.06267 0.000001000.00000 88 D6 0.01159 0.08330 0.000001000.00000 89 D7 0.03402 0.04797 0.000001000.00000 90 D8 0.17493 -0.06082 0.000001000.00000 91 D9 0.00716 0.09309 0.000001000.00000 92 D10 0.02960 0.05776 0.000001000.00000 93 D11 0.17051 -0.05103 0.000001000.00000 94 D12 -0.01357 -0.03464 0.000001000.00000 95 D13 0.06876 -0.01779 0.000001000.00000 96 D14 0.16090 -0.13360 0.000001000.00000 97 D15 -0.08906 0.00327 0.000001000.00000 98 D16 -0.00673 0.02013 0.000001000.00000 99 D17 0.08541 -0.09569 0.000001000.00000 100 D18 -0.18038 0.12604 0.000001000.00000 101 D19 -0.09805 0.14289 0.000001000.00000 102 D20 -0.00591 0.02708 0.000001000.00000 103 D21 -0.02713 -0.00797 0.000001000.00000 104 D22 -0.00614 -0.01346 0.000001000.00000 105 D23 -0.02181 -0.01159 0.000001000.00000 106 D24 -0.00582 -0.00930 0.000001000.00000 107 D25 0.01516 -0.01479 0.000001000.00000 108 D26 -0.00050 -0.01292 0.000001000.00000 109 D27 -0.02721 -0.02328 0.000001000.00000 110 D28 -0.00623 -0.02878 0.000001000.00000 111 D29 -0.02189 -0.02691 0.000001000.00000 112 D30 -0.05477 0.11435 0.000001000.00000 113 D31 0.13048 -0.06178 0.000001000.00000 114 D32 0.01123 -0.02475 0.000001000.00000 115 D33 0.01722 0.01702 0.000001000.00000 116 D34 0.02532 0.01961 0.000001000.00000 117 D35 -0.00920 -0.03907 0.000001000.00000 118 D36 -0.00321 0.00270 0.000001000.00000 119 D37 -0.15809 0.07018 0.000001000.00000 120 D38 -0.15210 0.11195 0.000001000.00000 121 D39 -0.14401 0.11453 0.000001000.00000 122 D40 0.02285 -0.03157 0.000001000.00000 123 D41 0.00583 -0.02750 0.000001000.00000 124 D42 0.01699 -0.01820 0.000001000.00000 125 D43 0.04001 -0.00800 0.000001000.00000 126 D44 0.02300 -0.00393 0.000001000.00000 127 D45 0.03415 0.00537 0.000001000.00000 128 D46 0.03782 -0.01594 0.000001000.00000 129 D47 0.02081 -0.01188 0.000001000.00000 130 D48 0.03196 -0.00257 0.000001000.00000 131 D49 -0.05157 0.06580 0.000001000.00000 132 D50 -0.04799 0.06317 0.000001000.00000 133 D51 -0.04394 0.07283 0.000001000.00000 134 D52 0.02548 -0.04601 0.000001000.00000 135 D53 0.04498 -0.06013 0.000001000.00000 136 D54 0.14136 -0.12337 0.000001000.00000 137 D55 0.16085 -0.13748 0.000001000.00000 138 D56 -0.02233 0.06606 0.000001000.00000 139 D57 -0.00284 0.05194 0.000001000.00000 140 D58 -0.05092 0.04361 0.000001000.00000 141 D59 -0.05004 0.03622 0.000001000.00000 142 D60 -0.04831 0.01638 0.000001000.00000 143 D61 -0.16794 0.13339 0.000001000.00000 144 D62 -0.16706 0.12600 0.000001000.00000 145 D63 -0.16533 0.10616 0.000001000.00000 146 D64 -0.00817 -0.05123 0.000001000.00000 147 D65 -0.00729 -0.05862 0.000001000.00000 148 D66 -0.00556 -0.07846 0.000001000.00000 149 D67 0.02266 -0.00810 0.000001000.00000 150 D68 0.02745 -0.00221 0.000001000.00000 151 D69 0.00608 0.00144 0.000001000.00000 152 D70 0.01087 0.00734 0.000001000.00000 153 D71 -0.04725 0.04962 0.000001000.00000 154 D72 -0.15029 0.11747 0.000001000.00000 155 D73 0.02053 -0.06099 0.000001000.00000 156 D74 -0.05475 0.04948 0.000001000.00000 157 D75 -0.15778 0.11733 0.000001000.00000 158 D76 0.01303 -0.06113 0.000001000.00000 159 D77 -0.05091 0.06419 0.000001000.00000 160 D78 -0.04586 0.06872 0.000001000.00000 161 D79 -0.01284 0.00051 0.000001000.00000 162 D80 -0.02342 0.00894 0.000001000.00000 163 D81 -0.01556 -0.00228 0.000001000.00000 164 D82 0.10905 -0.09813 0.000001000.00000 165 D83 0.09847 -0.08970 0.000001000.00000 166 D84 0.10633 -0.10092 0.000001000.00000 167 D85 -0.05803 0.07210 0.000001000.00000 168 D86 -0.06861 0.08053 0.000001000.00000 169 D87 -0.06075 0.06931 0.000001000.00000 170 D88 0.04392 -0.02543 0.000001000.00000 171 D89 0.04360 -0.00628 0.000001000.00000 172 D90 0.03323 0.01620 0.000001000.00000 173 D91 0.05899 -0.03947 0.000001000.00000 174 D92 0.05867 -0.02032 0.000001000.00000 175 D93 0.04830 0.00217 0.000001000.00000 176 D94 0.04841 -0.03421 0.000001000.00000 177 D95 0.04809 -0.01506 0.000001000.00000 178 D96 0.03772 0.00743 0.000001000.00000 179 D97 0.02574 0.05227 0.000001000.00000 180 D98 0.03942 0.00650 0.000001000.00000 181 D99 0.02818 0.02386 0.000001000.00000 182 D100 -0.12864 0.03180 0.000001000.00000 RFO step: Lambda0=3.648172509D-04 Lambda=-2.05818786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02833797 RMS(Int)= 0.00052624 Iteration 2 RMS(Cart)= 0.00056854 RMS(Int)= 0.00020961 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65942 0.00284 0.00000 0.00357 0.00377 2.66319 R2 2.65664 0.00412 0.00000 0.00649 0.00656 2.66320 R3 2.29784 0.01099 0.00000 0.00876 0.00876 2.30660 R4 2.30247 0.00470 0.00000 0.00435 0.00435 2.30682 R5 2.81418 0.00189 0.00000 0.00092 0.00098 2.81516 R6 2.65179 -0.00097 0.00000 0.00934 0.00901 2.66080 R7 4.10332 0.00445 0.00000 -0.02096 -0.02096 4.08235 R8 2.06811 -0.00094 0.00000 -0.00221 -0.00225 2.06585 R9 2.80810 0.00418 0.00000 0.00705 0.00679 2.81488 R10 4.14139 0.00231 0.00000 -0.03689 -0.03706 4.10434 R11 2.06758 -0.00078 0.00000 -0.00218 -0.00218 2.06539 R12 5.71845 0.00170 0.00000 0.08985 0.08993 5.80838 R13 2.61738 0.00184 0.00000 0.01332 0.01321 2.63059 R14 2.81934 -0.00064 0.00000 -0.00097 -0.00120 2.81814 R15 2.08471 -0.00034 0.00000 -0.00091 -0.00091 2.08380 R16 2.64527 0.00286 0.00000 -0.00246 -0.00247 2.64279 R17 2.07916 0.00065 0.00000 0.00085 0.00085 2.08001 R18 2.61707 0.00164 0.00000 0.01198 0.01224 2.62930 R19 2.07729 0.00065 0.00000 0.00233 0.00236 2.07965 R20 2.81070 -0.00009 0.00000 0.00244 0.00265 2.81336 R21 2.08091 0.00054 0.00000 0.00149 0.00149 2.08240 R22 2.89299 -0.00399 0.00000 -0.01280 -0.01262 2.88037 R23 2.12325 -0.00137 0.00000 -0.00266 -0.00266 2.12059 R24 2.13179 -0.00078 0.00000 -0.00312 -0.00312 2.12867 R25 2.13164 -0.00197 0.00000 -0.00392 -0.00392 2.12773 R26 2.12723 -0.00135 0.00000 -0.00495 -0.00495 2.12228 R27 3.92182 0.00220 0.00000 0.17586 0.17592 4.09775 A1 1.88362 -0.00035 0.00000 0.00158 0.00129 1.88492 A2 2.02754 0.00051 0.00000 0.00155 0.00150 2.02904 A3 1.90156 -0.00020 0.00000 0.00063 0.00027 1.90184 A4 2.35308 -0.00027 0.00000 -0.00083 -0.00088 2.35220 A5 1.86592 0.00122 0.00000 0.00224 0.00213 1.86805 A6 1.74478 -0.00007 0.00000 0.00264 0.00267 1.74745 A7 2.09844 0.00026 0.00000 0.00252 0.00252 2.10096 A8 1.87923 -0.00066 0.00000 -0.00069 -0.00088 1.87835 A9 2.21984 -0.00124 0.00000 -0.01520 -0.01537 2.20447 A10 1.52315 0.00016 0.00000 0.01900 0.01923 1.54238 A11 1.86986 0.00036 0.00000 -0.00216 -0.00213 1.86772 A12 1.87993 0.00038 0.00000 -0.00198 -0.00242 1.87752 A13 2.19717 -0.00028 0.00000 0.00415 0.00412 2.20128 A14 1.75761 -0.00086 0.00000 -0.00622 -0.00619 1.75142 A15 2.09934 0.00041 0.00000 0.00377 0.00377 2.10311 A16 1.54517 -0.00049 0.00000 -0.00292 -0.00264 1.54253 A17 2.02896 0.00064 0.00000 -0.00059 0.00011 2.02907 A18 1.90206 -0.00103 0.00000 0.00071 0.00010 1.90216 A19 1.70252 0.00007 0.00000 -0.05466 -0.05443 1.64809 A20 2.35189 0.00041 0.00000 0.00043 0.00007 2.35196 A21 1.47877 0.00010 0.00000 0.06693 0.06702 1.54579 A22 1.54349 0.00038 0.00000 -0.00783 -0.00805 1.53544 A23 1.68643 0.00029 0.00000 0.00670 0.00663 1.69306 A24 1.61644 -0.00033 0.00000 0.02443 0.02441 1.64085 A25 1.74943 -0.00081 0.00000 -0.02925 -0.02917 1.72026 A26 2.10529 0.00020 0.00000 -0.00775 -0.00804 2.09726 A27 2.09307 -0.00031 0.00000 -0.00056 -0.00057 2.09251 A28 2.01865 0.00044 0.00000 0.00748 0.00781 2.02646 A29 2.07113 -0.00103 0.00000 -0.00654 -0.00675 2.06438 A30 2.10505 0.00068 0.00000 0.00165 0.00170 2.10676 A31 2.09481 0.00031 0.00000 0.00462 0.00476 2.09958 A32 2.07276 -0.00099 0.00000 -0.00732 -0.00777 2.06499 A33 2.09421 0.00056 0.00000 0.00725 0.00665 2.10085 A34 2.11080 0.00032 0.00000 -0.00464 -0.00462 2.10618 A35 1.63525 0.00083 0.00000 0.04106 0.04119 1.67644 A36 1.66613 -0.00044 0.00000 -0.00557 -0.00567 1.66047 A37 1.70128 -0.00024 0.00000 0.00650 0.00645 1.70774 A38 2.09742 0.00022 0.00000 -0.00422 -0.00470 2.09272 A39 2.09782 -0.00009 0.00000 -0.00122 -0.00179 2.09603 A40 2.03996 -0.00018 0.00000 -0.00863 -0.00865 2.03131 A41 1.98903 0.00056 0.00000 -0.00507 -0.00542 1.98361 A42 1.93671 -0.00095 0.00000 -0.01406 -0.01405 1.92266 A43 1.87691 -0.00094 0.00000 -0.00442 -0.00423 1.87268 A44 1.91531 0.00013 0.00000 0.00425 0.00428 1.91959 A45 1.88496 0.00089 0.00000 0.01702 0.01705 1.90201 A46 1.85489 0.00033 0.00000 0.00368 0.00350 1.85840 A47 1.98072 0.00105 0.00000 0.00179 0.00135 1.98207 A48 1.88676 -0.00071 0.00000 -0.00710 -0.00700 1.87976 A49 1.91120 0.00021 0.00000 0.00617 0.00623 1.91743 A50 1.89606 0.00027 0.00000 0.00811 0.00831 1.90436 A51 1.92213 -0.00099 0.00000 -0.00490 -0.00470 1.91743 A52 1.86288 0.00014 0.00000 -0.00450 -0.00459 1.85830 A53 1.21870 0.00096 0.00000 -0.00008 -0.00001 1.21868 A54 1.80567 0.00095 0.00000 -0.03379 -0.03380 1.77187 A55 1.86778 -0.00042 0.00000 -0.03075 -0.03096 1.83682 D1 -3.13249 -0.00044 0.00000 0.00787 0.00783 -3.12466 D2 -0.03174 0.00049 0.00000 0.03562 0.03563 0.00389 D3 -3.06636 -0.00090 0.00000 -0.07063 -0.07056 -3.13693 D4 0.05364 -0.00039 0.00000 -0.04956 -0.04958 0.00406 D5 -1.53360 -0.00068 0.00000 -0.02238 -0.02229 -1.55589 D6 -0.00339 -0.00047 0.00000 -0.00732 -0.00731 -0.01070 D7 1.95243 -0.00083 0.00000 -0.00632 -0.00653 1.94590 D8 -2.71348 -0.00064 0.00000 0.01808 0.01824 -2.69524 D9 3.08651 0.00074 0.00000 0.02789 0.02790 3.11442 D10 -1.24085 0.00038 0.00000 0.02890 0.02869 -1.21216 D11 0.37642 0.00057 0.00000 0.05329 0.05345 0.42988 D12 0.03509 0.00026 0.00000 -0.02238 -0.02237 0.01272 D13 1.91320 -0.00040 0.00000 -0.03120 -0.03130 1.88190 D14 -2.59998 -0.00088 0.00000 -0.03469 -0.03480 -2.63479 D15 -1.82654 0.00009 0.00000 -0.02603 -0.02592 -1.85246 D16 0.05157 -0.00056 0.00000 -0.03485 -0.03486 0.01671 D17 1.82158 -0.00104 0.00000 -0.03833 -0.03836 1.78322 D18 2.70590 0.00100 0.00000 -0.04384 -0.04365 2.66225 D19 -1.69918 0.00035 0.00000 -0.05266 -0.05258 -1.75176 D20 0.07083 -0.00013 0.00000 -0.05615 -0.05608 0.01474 D21 -0.98990 0.00030 0.00000 0.02934 0.02948 -0.96042 D22 -3.10600 0.00011 0.00000 0.03238 0.03247 -3.07353 D23 1.14103 -0.00015 0.00000 0.02335 0.02356 1.16459 D24 0.95554 0.00140 0.00000 0.03267 0.03264 0.98818 D25 -1.16055 0.00121 0.00000 0.03571 0.03562 -1.12493 D26 3.08648 0.00095 0.00000 0.02668 0.02672 3.11319 D27 -3.08825 0.00001 0.00000 0.02333 0.02324 -3.06501 D28 1.07884 -0.00018 0.00000 0.02636 0.02622 1.10506 D29 -0.95731 -0.00044 0.00000 0.01733 0.01732 -0.94000 D30 -2.44473 0.00079 0.00000 -0.00151 -0.00180 -2.44653 D31 1.22310 -0.00019 0.00000 0.02344 0.02304 1.24614 D32 -0.05600 0.00008 0.00000 0.04526 0.04519 -0.01080 D33 3.05833 0.00071 0.00000 0.07185 0.07169 3.13002 D34 1.64471 0.00026 0.00000 -0.01523 -0.01513 1.62959 D35 -2.01906 -0.00011 0.00000 0.05071 0.05107 -1.96799 D36 1.09527 0.00053 0.00000 0.07730 0.07756 1.17283 D37 2.61306 0.00089 0.00000 0.05701 0.05704 2.67010 D38 -0.55580 0.00153 0.00000 0.08360 0.08354 -0.47226 D39 -1.96942 0.00108 0.00000 -0.00348 -0.00328 -1.97269 D40 -1.05499 -0.00046 0.00000 0.03501 0.03517 -1.01982 D41 1.05347 -0.00018 0.00000 0.03614 0.03607 1.08954 D42 3.11429 -0.00049 0.00000 0.02735 0.02720 3.14149 D43 0.90034 -0.00030 0.00000 0.02935 0.02945 0.92979 D44 3.00880 -0.00001 0.00000 0.03049 0.03035 3.03915 D45 -1.21356 -0.00033 0.00000 0.02170 0.02148 -1.19208 D46 3.00462 -0.00005 0.00000 0.03210 0.03228 3.03690 D47 -1.17011 0.00023 0.00000 0.03323 0.03317 -1.13693 D48 0.89072 -0.00008 0.00000 0.02444 0.02431 0.91502 D49 1.62948 -0.00069 0.00000 0.00783 0.00836 1.63784 D50 -2.63194 -0.00004 0.00000 0.01619 0.01514 -2.61681 D51 -0.27189 0.00030 0.00000 0.00905 0.00922 -0.26267 D52 -1.12646 -0.00041 0.00000 -0.01720 -0.01719 -1.14365 D53 1.84805 -0.00063 0.00000 -0.01857 -0.01862 1.82944 D54 0.56679 -0.00059 0.00000 0.01419 0.01394 0.58073 D55 -2.74189 -0.00080 0.00000 0.01281 0.01251 -2.72937 D56 -2.97403 0.00045 0.00000 0.01349 0.01342 -2.96061 D57 0.00048 0.00024 0.00000 0.01212 0.01199 0.01248 D58 1.25664 0.00010 0.00000 -0.03363 -0.03395 1.22269 D59 -2.92216 0.00061 0.00000 -0.02720 -0.02750 -2.94966 D60 -0.89890 0.00049 0.00000 -0.03317 -0.03351 -0.93241 D61 -0.47611 -0.00007 0.00000 -0.05520 -0.05519 -0.53131 D62 1.62827 0.00044 0.00000 -0.04878 -0.04875 1.57952 D63 -2.63166 0.00032 0.00000 -0.05475 -0.05475 -2.68641 D64 3.04852 -0.00091 0.00000 -0.05295 -0.05303 2.99549 D65 -1.13028 -0.00040 0.00000 -0.04653 -0.04658 -1.17687 D66 0.89297 -0.00052 0.00000 -0.05250 -0.05259 0.84038 D67 -0.05302 0.00044 0.00000 0.03985 0.03958 -0.01344 D68 2.97796 -0.00070 0.00000 -0.00838 -0.00870 2.96926 D69 -3.02854 0.00061 0.00000 0.04150 0.04129 -2.98724 D70 0.00244 -0.00052 0.00000 -0.00674 -0.00699 -0.00454 D71 1.19545 -0.00007 0.00000 -0.03653 -0.03656 1.15889 D72 -0.52376 -0.00008 0.00000 -0.05393 -0.05377 -0.57753 D73 2.95579 0.00014 0.00000 -0.00430 -0.00418 2.95162 D74 -1.83444 0.00106 0.00000 0.01140 0.01114 -1.82330 D75 2.72954 0.00105 0.00000 -0.00599 -0.00608 2.72346 D76 -0.07409 0.00126 0.00000 0.04363 0.04352 -0.03057 D77 -1.73509 0.00027 0.00000 -0.00081 -0.00039 -1.73547 D78 1.29344 -0.00097 0.00000 -0.05026 -0.05000 1.24344 D79 -1.13722 -0.00026 0.00000 -0.03186 -0.03192 -1.16914 D80 1.03535 -0.00041 0.00000 -0.04135 -0.04140 0.99395 D81 3.05718 -0.00107 0.00000 -0.04705 -0.04705 3.01013 D82 0.56438 0.00049 0.00000 0.01210 0.01200 0.57638 D83 2.73696 0.00033 0.00000 0.00260 0.00251 2.73947 D84 -1.52440 -0.00033 0.00000 -0.00309 -0.00314 -1.52753 D85 -2.90430 0.00029 0.00000 -0.03456 -0.03455 -2.93885 D86 -0.73173 0.00013 0.00000 -0.04406 -0.04404 -0.77577 D87 1.29011 -0.00053 0.00000 -0.04975 -0.04969 1.24042 D88 -0.07148 -0.00015 0.00000 0.03941 0.03932 -0.03217 D89 -2.17061 -0.00012 0.00000 0.04157 0.04149 -2.12912 D90 2.07807 0.00012 0.00000 0.04505 0.04487 2.12294 D91 -2.25548 0.00058 0.00000 0.05851 0.05856 -2.19692 D92 1.92858 0.00062 0.00000 0.06067 0.06073 1.98931 D93 -0.10592 0.00086 0.00000 0.06415 0.06411 -0.04181 D94 2.01274 -0.00037 0.00000 0.04248 0.04241 2.05515 D95 -0.08638 -0.00033 0.00000 0.04464 0.04458 -0.04180 D96 -2.12089 -0.00009 0.00000 0.04812 0.04796 -2.07293 D97 0.56202 0.00048 0.00000 0.01091 0.01071 0.57274 D98 -1.62766 -0.00030 0.00000 0.00771 0.00791 -1.61976 D99 2.60040 -0.00017 0.00000 0.00325 0.00313 2.60353 D100 0.38920 -0.00011 0.00000 -0.01989 -0.01982 0.36938 Item Value Threshold Converged? Maximum Force 0.010986 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.171611 0.001800 NO RMS Displacement 0.028316 0.001200 NO Predicted change in Energy=-1.040822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.032488 -7.133151 0.515739 2 8 0 -3.139424 -6.985747 -0.217145 3 8 0 1.037078 -6.761953 1.275652 4 6 0 -0.028900 -6.253012 0.967718 5 6 0 -0.554952 -4.859714 0.932369 6 6 0 -1.872867 -4.928807 0.441566 7 6 0 -2.169363 -6.366704 0.189832 8 6 0 -0.666382 -4.442164 3.048988 9 6 0 -1.457528 -5.533727 3.395942 10 6 0 -2.765292 -5.587455 2.903312 11 6 0 -3.213517 -4.539452 2.105387 12 6 0 -2.721773 -3.156039 2.351913 13 6 0 -1.285136 -3.098808 2.857944 14 1 0 0.412811 -4.451601 3.275255 15 1 0 -1.020077 -6.405453 3.906096 16 1 0 -3.365827 -6.502530 3.017804 17 1 0 -4.164752 -4.630551 1.556602 18 1 0 -2.825655 -2.537131 1.421634 19 1 0 -1.264869 -2.568202 3.850817 20 1 0 -0.657672 -2.485991 2.156508 21 1 0 -3.400171 -2.691711 3.122008 22 1 0 0.129201 -4.012862 0.833027 23 1 0 -2.393089 -4.148603 -0.119872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235627 0.000000 3 O 2.235701 4.440912 0.000000 4 C 1.409298 3.408249 1.220718 0.000000 5 C 2.360114 3.538487 2.504180 1.489718 0.000000 6 C 2.360269 2.503810 3.538913 2.330358 1.408035 7 C 1.409306 1.220599 3.408298 2.280267 2.329958 8 C 3.713866 4.822175 3.380520 2.831473 2.160287 9 C 3.321805 4.241643 3.496745 2.907683 2.708898 10 C 3.330509 3.439832 4.299621 3.417211 3.049562 11 C 3.743146 3.374018 4.867805 3.791090 2.923440 12 C 4.694959 4.630459 5.318826 4.331143 3.100439 13 C 4.671797 5.291772 4.616813 3.885884 2.709575 14 H 4.110296 5.589019 3.118629 2.960561 2.567535 15 H 3.467596 4.672204 3.358305 3.104792 3.383593 16 H 3.478863 3.278666 4.742149 3.924309 3.866381 17 H 4.142160 3.121606 5.628574 4.481567 3.670537 18 H 5.015924 4.751234 5.726355 4.672863 3.284793 19 H 5.658225 6.291023 5.433045 4.839185 3.777876 20 H 4.942541 5.660488 4.683154 3.999878 2.672757 21 H 5.667888 5.445794 6.298022 5.356239 4.194046 22 H 3.344607 4.541455 2.928763 2.249757 1.093203 23 H 3.341072 2.935278 4.532453 3.346756 2.234197 6 7 8 9 10 6 C 0.000000 7 C 1.489572 0.000000 8 C 2.913946 3.759998 0.000000 9 C 3.044138 3.388171 1.392049 0.000000 10 C 2.700080 2.885365 2.395483 1.398506 0.000000 11 C 2.171921 2.845779 2.718041 2.395331 1.391366 12 C 2.740944 3.910003 2.522828 2.888202 2.493535 13 C 3.087590 4.310433 1.491295 2.499598 2.895909 14 H 3.671764 4.455904 1.102698 2.164193 3.395416 15 H 3.861438 3.890113 2.171230 1.100694 2.172665 16 H 3.367868 3.073662 3.396041 2.173287 1.100506 17 H 2.566126 2.977225 3.808058 3.395286 2.165129 18 H 2.754715 4.075989 3.307551 3.840476 3.391680 19 H 4.191076 5.352527 2.124347 3.006388 3.502132 20 H 3.222589 4.605753 2.150164 3.385950 3.823462 21 H 3.810778 4.859848 3.247002 3.453398 2.972581 22 H 2.236175 3.352264 2.393268 3.376280 3.891467 23 H 1.092960 2.250764 3.620686 3.892915 3.368749 11 12 13 14 15 11 C 0.000000 12 C 1.488764 0.000000 13 C 2.521994 1.524227 0.000000 14 H 3.811373 3.515204 2.210706 0.000000 15 H 3.396423 3.983709 3.478905 2.503730 0.000000 16 H 2.170110 3.472351 3.992513 4.307053 2.510186 17 H 1.101959 2.211084 3.511683 4.892840 4.308060 18 H 2.151103 1.122167 2.179833 4.193897 4.939289 19 H 3.275604 2.171367 1.125944 2.587097 3.845448 20 H 3.278972 2.178913 1.123062 2.502229 4.307502 21 H 2.117193 1.126442 2.169984 4.202324 4.480125 22 H 3.615240 3.342037 2.633654 2.497479 4.060675 23 H 2.403672 2.683829 3.346195 4.414949 4.815283 16 17 18 19 20 16 H 0.000000 17 H 2.505534 0.000000 18 H 4.308589 2.488735 0.000000 19 H 4.537277 4.233914 2.887551 0.000000 20 H 4.920216 4.154351 2.289718 1.801702 0.000000 21 H 3.812399 2.606565 1.801454 2.259631 2.914757 22 H 4.815280 4.398083 3.354910 3.624573 2.168434 23 H 4.041312 2.486288 2.271607 4.420059 3.310266 21 22 23 21 H 0.000000 22 H 4.409234 0.000000 23 H 3.694122 2.699702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.162792 0.018705 0.209761 2 8 0 -1.916622 2.235520 0.057588 3 8 0 -1.980720 -2.204921 0.065894 4 6 0 -1.482657 -1.132188 -0.236314 5 6 0 -0.282584 -0.714519 -1.013898 6 6 0 -0.272475 0.693361 -1.032178 7 6 0 -1.456370 1.147882 -0.250750 8 6 0 1.282736 -1.362414 0.326566 9 6 0 0.840101 -0.671427 1.451026 10 6 0 0.858448 0.726602 1.419421 11 6 0 1.333290 1.354613 0.272239 12 6 0 2.420788 0.722311 -0.523976 13 6 0 2.379121 -0.801316 -0.514308 14 1 0 1.122615 -2.450879 0.252082 15 1 0 0.340318 -1.201689 2.275989 16 1 0 0.370015 1.307611 2.216274 17 1 0 1.197182 2.440108 0.139992 18 1 0 2.396342 1.099946 -1.580410 19 1 0 3.354530 -1.194234 -0.111885 20 1 0 2.289625 -1.187233 -1.565178 21 1 0 3.399933 1.064779 -0.084816 22 1 0 0.139634 -1.374810 -1.776026 23 1 0 0.148484 1.324537 -1.818926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571335 0.8569820 0.6499579 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4857781429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.011931 -0.000650 -0.010043 Ang= -1.79 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) = -0.514028025231E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000092608 0.000106864 0.000276754 2 8 0.000454092 0.000069843 -0.000443375 3 8 -0.000650473 0.000200250 0.000019734 4 6 -0.000224421 -0.000086826 -0.000345150 5 6 -0.000116386 -0.001057623 -0.001671706 6 6 0.001491675 0.000215005 -0.000785048 7 6 0.000060085 0.000166625 0.000844028 8 6 -0.000599966 0.000752418 0.001607260 9 6 -0.000020670 0.000221801 -0.000153112 10 6 -0.000213486 -0.000003253 0.000913669 11 6 0.000171885 -0.000936257 -0.000123685 12 6 0.000963945 0.000888044 0.000474673 13 6 -0.000591000 -0.000188534 -0.000364369 14 1 -0.000080215 -0.000057665 -0.000420434 15 1 -0.000049052 -0.000050590 -0.000168576 16 1 0.000204249 -0.000293052 -0.000108303 17 1 -0.000270606 0.000008529 0.000051112 18 1 0.000196426 -0.000063245 -0.000132348 19 1 -0.000064280 -0.000255594 -0.000079795 20 1 -0.000259036 0.000382909 0.000529933 21 1 -0.000014026 0.000124215 -0.000120912 22 1 -0.000009333 -0.000237123 -0.000446857 23 1 -0.000286800 0.000093261 0.000646506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671706 RMS 0.000516520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073329 RMS 0.000208579 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 35 36 37 40 41 42 43 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 --- -0.06070 0.00080 0.00250 0.00730 0.01082 Eigenvalues --- 0.01832 0.01924 0.02014 0.02355 0.02535 Eigenvalues --- 0.03003 0.03106 0.03249 0.03482 0.03669 Eigenvalues --- 0.03947 0.04303 0.04984 0.05296 0.05631 Eigenvalues --- 0.06188 0.06519 0.06773 0.07151 0.07493 Eigenvalues --- 0.07610 0.08279 0.09290 0.10253 0.10491 Eigenvalues --- 0.10895 0.11833 0.13787 0.14233 0.14940 Eigenvalues --- 0.15942 0.18481 0.18761 0.21354 0.25036 Eigenvalues --- 0.26128 0.28373 0.29355 0.29917 0.30927 Eigenvalues --- 0.31315 0.31439 0.31711 0.32267 0.32687 Eigenvalues --- 0.32824 0.33036 0.34083 0.34360 0.35330 Eigenvalues --- 0.38359 0.41650 0.43671 0.49168 0.52071 Eigenvalues --- 0.61651 0.97050 1.026631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D19 R6 D55 1 0.49175 0.47110 0.15093 -0.14744 -0.13313 D18 D14 D61 D75 D54 1 0.13087 -0.12732 0.11936 0.11910 -0.11903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00249 -0.01828 0.00121 -0.06070 2 R2 0.00230 -0.01125 0.00024 0.00080 3 R3 0.00024 -0.00714 0.00075 0.00250 4 R4 0.00023 -0.01817 0.00020 0.00730 5 R5 0.00512 -0.02009 0.00026 0.01082 6 R6 0.06807 -0.14744 0.00005 0.01832 7 R7 -0.16038 0.49175 -0.00015 0.01924 8 R8 0.01238 -0.00848 -0.00032 0.02014 9 R9 0.01075 -0.01405 -0.00026 0.02355 10 R10 -0.17403 0.47110 -0.00014 0.02535 11 R11 0.01188 -0.01189 -0.00013 0.03003 12 R12 0.44739 0.11894 0.00021 0.03106 13 R13 0.04751 -0.10603 0.00011 0.03249 14 R14 0.01385 -0.01973 -0.00007 0.03482 15 R15 0.00662 -0.00605 0.00009 0.03669 16 R16 -0.03666 0.06906 0.00012 0.03947 17 R17 -0.00275 0.00257 -0.00021 0.04303 18 R18 0.04374 -0.09014 0.00004 0.04984 19 R19 -0.00997 0.00452 -0.00014 0.05296 20 R20 0.02045 -0.00342 -0.00015 0.05631 21 R21 0.00682 -0.00084 -0.00002 0.06188 22 R22 0.00279 -0.02011 0.00011 0.06519 23 R23 -0.00137 -0.00084 -0.00037 0.06773 24 R24 -0.00286 -0.00254 0.00007 0.07151 25 R25 -0.00233 -0.00265 -0.00009 0.07493 26 R26 -0.00842 -0.01335 -0.00028 0.07610 27 R27 0.27723 0.09944 -0.00016 0.08279 28 A1 0.01146 -0.02330 0.00004 0.09290 29 A2 -0.00008 -0.00112 0.00014 0.10253 30 A3 0.00365 -0.00466 -0.00008 0.10491 31 A4 -0.00368 0.00594 0.00023 0.10895 32 A5 -0.00724 0.01955 -0.00007 0.11833 33 A6 0.07133 -0.03071 0.00030 0.13787 34 A7 -0.02160 0.03205 -0.00003 0.14233 35 A8 -0.00166 -0.02605 -0.00033 0.14940 36 A9 -0.05155 0.02094 -0.00016 0.15942 37 A10 0.09008 -0.08386 0.00017 0.18481 38 A11 -0.01158 0.01674 -0.00012 0.18761 39 A12 -0.00694 0.00646 -0.00044 0.21354 40 A13 -0.04744 0.01992 0.00009 0.25036 41 A14 0.08189 0.00907 -0.00002 0.26128 42 A15 -0.02664 0.00989 -0.00028 0.28373 43 A16 0.09452 -0.10047 -0.00030 0.29355 44 A17 -0.00156 -0.00110 -0.00008 0.29917 45 A18 0.00386 -0.00793 -0.00006 0.30927 46 A19 0.05627 0.04835 -0.00006 0.31315 47 A20 -0.00230 0.00905 -0.00009 0.31439 48 A21 0.06008 -0.00388 -0.00005 0.31711 49 A22 -0.10545 -0.00075 -0.00023 0.32267 50 A23 0.06917 -0.05738 -0.00009 0.32687 51 A24 0.06806 -0.03626 0.00029 0.32824 52 A25 0.01584 -0.07322 0.00008 0.33036 53 A26 -0.04338 0.01805 -0.00005 0.34083 54 A27 -0.01505 0.02932 -0.00017 0.34360 55 A28 -0.00126 0.01724 0.00072 0.35330 56 A29 -0.01885 0.02369 -0.00087 0.38359 57 A30 -0.00404 0.01055 0.00039 0.41650 58 A31 0.02607 -0.03583 0.00086 0.43671 59 A32 -0.01276 0.01636 0.00038 0.49168 60 A33 0.02799 -0.05113 -0.00082 0.52071 61 A34 -0.01302 0.03474 -0.00069 0.61651 62 A35 0.08047 -0.07565 -0.00049 0.97050 63 A36 0.05289 -0.02159 -0.00066 1.02663 64 A37 0.02074 -0.05489 0.000001000.00000 65 A38 -0.04072 0.02160 0.000001000.00000 66 A39 -0.01595 0.01287 0.000001000.00000 67 A40 -0.00180 0.02322 0.000001000.00000 68 A41 -0.01772 0.00788 0.000001000.00000 69 A42 -0.00317 0.00434 0.000001000.00000 70 A43 0.01030 -0.01550 0.000001000.00000 71 A44 0.00454 -0.00234 0.000001000.00000 72 A45 0.00364 0.01058 0.000001000.00000 73 A46 0.00400 -0.00605 0.000001000.00000 74 A47 -0.01401 0.03003 0.000001000.00000 75 A48 0.00515 -0.02777 0.000001000.00000 76 A49 -0.00694 0.02011 0.000001000.00000 77 A50 0.00423 -0.00462 0.000001000.00000 78 A51 0.00965 -0.00719 0.000001000.00000 79 A52 0.00297 -0.01396 0.000001000.00000 80 A53 -0.06640 0.05593 0.000001000.00000 81 A54 -0.04095 0.03510 0.000001000.00000 82 A55 -0.06523 0.07464 0.000001000.00000 83 D1 -0.00217 -0.10452 0.000001000.00000 84 D2 -0.00942 -0.09431 0.000001000.00000 85 D3 0.00026 0.04119 0.000001000.00000 86 D4 0.00293 0.07586 0.000001000.00000 87 D5 0.09511 0.06065 0.000001000.00000 88 D6 0.01283 0.07676 0.000001000.00000 89 D7 0.03747 0.04211 0.000001000.00000 90 D8 0.18182 -0.06820 0.000001000.00000 91 D9 0.00372 0.08955 0.000001000.00000 92 D10 0.02837 0.05490 0.000001000.00000 93 D11 0.17271 -0.05541 0.000001000.00000 94 D12 -0.01072 -0.02895 0.000001000.00000 95 D13 0.07391 -0.00889 0.000001000.00000 96 D14 0.17122 -0.12732 0.000001000.00000 97 D15 -0.08748 0.00826 0.000001000.00000 98 D16 -0.00284 0.02831 0.000001000.00000 99 D17 0.09447 -0.09011 0.000001000.00000 100 D18 -0.18140 0.13087 0.000001000.00000 101 D19 -0.09677 0.15093 0.000001000.00000 102 D20 0.00054 0.03250 0.000001000.00000 103 D21 -0.03077 -0.01482 0.000001000.00000 104 D22 -0.00997 -0.01754 0.000001000.00000 105 D23 -0.02513 -0.01630 0.000001000.00000 106 D24 -0.00981 -0.01434 0.000001000.00000 107 D25 0.01099 -0.01706 0.000001000.00000 108 D26 -0.00417 -0.01582 0.000001000.00000 109 D27 -0.03111 -0.02925 0.000001000.00000 110 D28 -0.01031 -0.03197 0.000001000.00000 111 D29 -0.02547 -0.03073 0.000001000.00000 112 D30 -0.06244 0.11903 0.000001000.00000 113 D31 0.12683 -0.05635 0.000001000.00000 114 D32 0.00526 -0.02783 0.000001000.00000 115 D33 0.00863 0.01595 0.000001000.00000 116 D34 0.02863 0.02314 0.000001000.00000 117 D35 -0.01655 -0.04395 0.000001000.00000 118 D36 -0.01319 -0.00017 0.000001000.00000 119 D37 -0.17177 0.06713 0.000001000.00000 120 D38 -0.16841 0.11092 0.000001000.00000 121 D39 -0.14841 0.11810 0.000001000.00000 122 D40 0.01949 -0.03655 0.000001000.00000 123 D41 0.00087 -0.03106 0.000001000.00000 124 D42 0.01334 -0.02116 0.000001000.00000 125 D43 0.03842 -0.01234 0.000001000.00000 126 D44 0.01980 -0.00686 0.000001000.00000 127 D45 0.03226 0.00304 0.000001000.00000 128 D46 0.03595 -0.02123 0.000001000.00000 129 D47 0.01733 -0.01575 0.000001000.00000 130 D48 0.02979 -0.00585 0.000001000.00000 131 D49 -0.05348 0.06120 0.000001000.00000 132 D50 -0.05002 0.06031 0.000001000.00000 133 D51 -0.04939 0.06973 0.000001000.00000 134 D52 0.02927 -0.04542 0.000001000.00000 135 D53 0.05309 -0.05952 0.000001000.00000 136 D54 0.14203 -0.11903 0.000001000.00000 137 D55 0.16584 -0.13313 0.000001000.00000 138 D56 -0.02855 0.06917 0.000001000.00000 139 D57 -0.00473 0.05507 0.000001000.00000 140 D58 -0.04912 0.03354 0.000001000.00000 141 D59 -0.04906 0.02730 0.000001000.00000 142 D60 -0.04635 0.00596 0.000001000.00000 143 D61 -0.16342 0.11936 0.000001000.00000 144 D62 -0.16336 0.11312 0.000001000.00000 145 D63 -0.16065 0.09178 0.000001000.00000 146 D64 0.00353 -0.06466 0.000001000.00000 147 D65 0.00360 -0.07090 0.000001000.00000 148 D66 0.00631 -0.09224 0.000001000.00000 149 D67 0.01688 -0.00299 0.000001000.00000 150 D68 0.03119 0.00014 0.000001000.00000 151 D69 -0.00385 0.00644 0.000001000.00000 152 D70 0.01046 0.00957 0.000001000.00000 153 D71 -0.04457 0.04776 0.000001000.00000 154 D72 -0.14659 0.11411 0.000001000.00000 155 D73 0.02582 -0.06069 0.000001000.00000 156 D74 -0.06281 0.05275 0.000001000.00000 157 D75 -0.16482 0.11910 0.000001000.00000 158 D76 0.00758 -0.05570 0.000001000.00000 159 D77 -0.05426 0.06763 0.000001000.00000 160 D78 -0.03946 0.06890 0.000001000.00000 161 D79 -0.00682 -0.00727 0.000001000.00000 162 D80 -0.01635 -0.00119 0.000001000.00000 163 D81 -0.00753 -0.01471 0.000001000.00000 164 D82 0.11118 -0.10454 0.000001000.00000 165 D83 0.10164 -0.09845 0.000001000.00000 166 D84 0.11046 -0.11198 0.000001000.00000 167 D85 -0.05769 0.06176 0.000001000.00000 168 D86 -0.06722 0.06785 0.000001000.00000 169 D87 -0.05840 0.05432 0.000001000.00000 170 D88 0.03705 -0.00986 0.000001000.00000 171 D89 0.03667 0.00908 0.000001000.00000 172 D90 0.02521 0.03263 0.000001000.00000 173 D91 0.05072 -0.01955 0.000001000.00000 174 D92 0.05034 -0.00060 0.000001000.00000 175 D93 0.03888 0.02294 0.000001000.00000 176 D94 0.04124 -0.01704 0.000001000.00000 177 D95 0.04086 0.00191 0.000001000.00000 178 D96 0.02940 0.02545 0.000001000.00000 179 D97 0.02050 0.06043 0.000001000.00000 180 D98 0.03645 0.01307 0.000001000.00000 181 D99 0.02466 0.03025 0.000001000.00000 182 D100 -0.12637 0.02267 0.000001000.00000 RFO step: Lambda0=2.425129660D-05 Lambda=-2.97558653D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02246768 RMS(Int)= 0.00035624 Iteration 2 RMS(Cart)= 0.00038285 RMS(Int)= 0.00014127 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66319 -0.00056 0.00000 -0.00297 -0.00287 2.66031 R2 2.66320 -0.00048 0.00000 -0.00389 -0.00381 2.65939 R3 2.30660 -0.00025 0.00000 -0.00255 -0.00255 2.30405 R4 2.30682 -0.00065 0.00000 -0.00192 -0.00192 2.30490 R5 2.81516 -0.00037 0.00000 -0.00251 -0.00252 2.81263 R6 2.66080 -0.00107 0.00000 0.00200 0.00172 2.66252 R7 4.08235 0.00102 0.00000 -0.00094 -0.00081 4.08154 R8 2.06585 0.00000 0.00000 0.00071 0.00051 2.06637 R9 2.81488 -0.00017 0.00000 -0.00382 -0.00391 2.81097 R10 4.10434 0.00028 0.00000 -0.03397 -0.03415 4.07019 R11 2.06539 -0.00013 0.00000 0.00027 0.00027 2.06566 R12 5.80838 0.00022 0.00000 0.06925 0.06930 5.87768 R13 2.63059 -0.00015 0.00000 0.00328 0.00322 2.63381 R14 2.81814 -0.00031 0.00000 -0.00050 -0.00068 2.81746 R15 2.08380 -0.00016 0.00000 -0.00105 -0.00105 2.08275 R16 2.64279 -0.00041 0.00000 -0.00814 -0.00813 2.63466 R17 2.08001 -0.00006 0.00000 -0.00096 -0.00096 2.07905 R18 2.62930 0.00016 0.00000 0.00604 0.00614 2.63544 R19 2.07965 -0.00003 0.00000 0.00019 0.00020 2.07986 R20 2.81336 0.00082 0.00000 0.00991 0.01002 2.82338 R21 2.08240 0.00021 0.00000 0.00152 0.00152 2.08392 R22 2.88037 -0.00095 0.00000 -0.00379 -0.00362 2.87675 R23 2.12059 0.00006 0.00000 0.00207 0.00207 2.12266 R24 2.12867 -0.00002 0.00000 -0.00096 -0.00096 2.12770 R25 2.12773 -0.00019 0.00000 0.00098 0.00098 2.12871 R26 2.12228 -0.00010 0.00000 -0.00128 -0.00118 2.12110 R27 4.09775 0.00060 0.00000 0.15203 0.15209 4.24984 A1 1.88492 -0.00030 0.00000 -0.00197 -0.00198 1.88294 A2 2.02904 -0.00016 0.00000 -0.00204 -0.00200 2.02704 A3 1.90184 0.00020 0.00000 0.00248 0.00238 1.90422 A4 2.35220 -0.00004 0.00000 -0.00036 -0.00032 2.35189 A5 1.86805 0.00001 0.00000 -0.00194 -0.00194 1.86611 A6 1.74745 0.00006 0.00000 0.00644 0.00645 1.75390 A7 2.10096 0.00014 0.00000 0.00440 0.00459 2.10555 A8 1.87835 -0.00017 0.00000 -0.00407 -0.00413 1.87422 A9 2.20447 -0.00008 0.00000 -0.00555 -0.00577 2.19869 A10 1.54238 0.00000 0.00000 0.00458 0.00465 1.54703 A11 1.86772 -0.00004 0.00000 -0.00120 -0.00111 1.86662 A12 1.87752 0.00015 0.00000 0.00268 0.00251 1.88003 A13 2.20128 0.00001 0.00000 0.00065 0.00056 2.20184 A14 1.75142 -0.00015 0.00000 -0.00185 -0.00187 1.74955 A15 2.10311 0.00008 0.00000 -0.00122 -0.00121 2.10190 A16 1.54253 -0.00011 0.00000 0.00237 0.00248 1.54502 A17 2.02907 -0.00022 0.00000 -0.00236 -0.00229 2.02678 A18 1.90216 0.00012 0.00000 0.00285 0.00274 1.90489 A19 1.64809 -0.00004 0.00000 -0.01624 -0.01608 1.63201 A20 2.35196 0.00010 0.00000 -0.00048 -0.00061 2.35135 A21 1.54579 0.00002 0.00000 0.03446 0.03447 1.58026 A22 1.53544 0.00017 0.00000 -0.00732 -0.00745 1.52799 A23 1.69306 -0.00005 0.00000 0.00189 0.00188 1.69494 A24 1.64085 0.00003 0.00000 0.02008 0.01998 1.66083 A25 1.72026 -0.00014 0.00000 -0.01519 -0.01506 1.70520 A26 2.09726 0.00018 0.00000 -0.00745 -0.00761 2.08965 A27 2.09251 -0.00008 0.00000 0.00004 0.00004 2.09255 A28 2.02646 -0.00003 0.00000 0.00481 0.00493 2.03140 A29 2.06438 0.00011 0.00000 -0.00068 -0.00082 2.06356 A30 2.10676 0.00002 0.00000 0.00016 0.00023 2.10698 A31 2.09958 -0.00014 0.00000 0.00041 0.00050 2.10008 A32 2.06499 -0.00027 0.00000 -0.00414 -0.00426 2.06073 A33 2.10085 0.00013 0.00000 -0.00138 -0.00151 2.09934 A34 2.10618 0.00012 0.00000 0.00426 0.00447 2.11066 A35 1.67644 0.00015 0.00000 0.02285 0.02293 1.69937 A36 1.66047 -0.00010 0.00000 -0.00917 -0.00935 1.65112 A37 1.70774 -0.00003 0.00000 0.00756 0.00754 1.71528 A38 2.09272 0.00001 0.00000 -0.00035 -0.00045 2.09227 A39 2.09603 -0.00002 0.00000 -0.00480 -0.00502 2.09101 A40 2.03131 0.00000 0.00000 -0.00306 -0.00297 2.02834 A41 1.98361 -0.00013 0.00000 -0.00361 -0.00394 1.97967 A42 1.92266 0.00007 0.00000 -0.00157 -0.00158 1.92108 A43 1.87268 0.00007 0.00000 0.00616 0.00635 1.87903 A44 1.91959 -0.00004 0.00000 -0.00232 -0.00214 1.91745 A45 1.90201 0.00005 0.00000 0.00375 0.00376 1.90577 A46 1.85840 -0.00001 0.00000 -0.00203 -0.00207 1.85633 A47 1.98207 0.00012 0.00000 -0.00146 -0.00194 1.98013 A48 1.87976 -0.00012 0.00000 -0.00689 -0.00665 1.87311 A49 1.91743 0.00007 0.00000 0.00655 0.00643 1.92386 A50 1.90436 0.00003 0.00000 0.00031 0.00030 1.90467 A51 1.91743 -0.00016 0.00000 0.00158 0.00208 1.91952 A52 1.85830 0.00006 0.00000 -0.00025 -0.00040 1.85789 A53 1.21868 0.00001 0.00000 -0.01188 -0.01192 1.20677 A54 1.77187 0.00011 0.00000 -0.03943 -0.03934 1.73253 A55 1.83682 -0.00002 0.00000 -0.00878 -0.00916 1.82767 D1 -3.12466 -0.00011 0.00000 -0.01018 -0.01017 -3.13484 D2 0.00389 -0.00001 0.00000 -0.00529 -0.00527 -0.00139 D3 -3.13693 -0.00019 0.00000 -0.02115 -0.02113 3.12513 D4 0.00406 -0.00003 0.00000 -0.00397 -0.00399 0.00006 D5 -1.55589 -0.00020 0.00000 0.00915 0.00926 -1.54663 D6 -0.01070 0.00004 0.00000 0.01297 0.01293 0.00223 D7 1.94590 -0.00012 0.00000 0.01050 0.01039 1.95630 D8 -2.69524 -0.00006 0.00000 0.02074 0.02083 -2.67441 D9 3.11442 0.00017 0.00000 0.01913 0.01911 3.13353 D10 -1.21216 0.00001 0.00000 0.01666 0.01657 -1.19559 D11 0.42988 0.00007 0.00000 0.02691 0.02702 0.45689 D12 0.01272 -0.00006 0.00000 -0.01488 -0.01483 -0.00211 D13 1.88190 -0.00018 0.00000 -0.01636 -0.01637 1.86553 D14 -2.63479 -0.00020 0.00000 -0.01076 -0.01078 -2.64557 D15 -1.85246 -0.00006 0.00000 -0.01963 -0.01957 -1.87203 D16 0.01671 -0.00018 0.00000 -0.02111 -0.02110 -0.00439 D17 1.78322 -0.00020 0.00000 -0.01551 -0.01552 1.76770 D18 2.66225 0.00012 0.00000 -0.01979 -0.01968 2.64257 D19 -1.75176 0.00000 0.00000 -0.02127 -0.02122 -1.77298 D20 0.01474 -0.00002 0.00000 -0.01567 -0.01563 -0.00089 D21 -0.96042 0.00021 0.00000 0.01792 0.01794 -0.94248 D22 -3.07353 0.00003 0.00000 0.02149 0.02155 -3.05198 D23 1.16459 0.00008 0.00000 0.01482 0.01493 1.17952 D24 0.98818 0.00019 0.00000 0.01715 0.01714 1.00532 D25 -1.12493 0.00001 0.00000 0.02073 0.02075 -1.10418 D26 3.11319 0.00006 0.00000 0.01406 0.01413 3.12732 D27 -3.06501 0.00007 0.00000 0.01210 0.01186 -3.05316 D28 1.10506 -0.00011 0.00000 0.01568 0.01546 1.12053 D29 -0.94000 -0.00006 0.00000 0.00901 0.00884 -0.93116 D30 -2.44653 0.00018 0.00000 0.00586 0.00582 -2.44071 D31 1.24614 0.00001 0.00000 0.01344 0.01344 1.25957 D32 -0.01080 0.00005 0.00000 0.01214 0.01214 0.00134 D33 3.13002 0.00025 0.00000 0.03385 0.03379 -3.11937 D34 1.62959 0.00007 0.00000 -0.00757 -0.00748 1.62211 D35 -1.96799 -0.00004 0.00000 0.01035 0.01051 -1.95748 D36 1.17283 0.00016 0.00000 0.03205 0.03216 1.20499 D37 2.67010 0.00016 0.00000 0.00894 0.00897 2.67908 D38 -0.47226 0.00036 0.00000 0.03065 0.03062 -0.44164 D39 -1.97269 0.00018 0.00000 -0.01077 -0.01065 -1.98334 D40 -1.01982 0.00004 0.00000 0.02207 0.02209 -0.99773 D41 1.08954 0.00006 0.00000 0.02393 0.02377 1.11331 D42 3.14149 0.00003 0.00000 0.02025 0.02011 -3.12159 D43 0.92979 -0.00001 0.00000 0.02084 0.02091 0.95070 D44 3.03915 0.00001 0.00000 0.02270 0.02259 3.06174 D45 -1.19208 -0.00002 0.00000 0.01903 0.01892 -1.17315 D46 3.03690 0.00004 0.00000 0.01992 0.02002 3.05691 D47 -1.13693 0.00006 0.00000 0.02178 0.02170 -1.11524 D48 0.91502 0.00003 0.00000 0.01810 0.01803 0.93306 D49 1.63784 0.00026 0.00000 0.01293 0.01292 1.65076 D50 -2.61681 0.00003 0.00000 0.01295 0.01274 -2.60406 D51 -0.26267 0.00012 0.00000 0.01040 0.01034 -0.25233 D52 -1.14365 -0.00004 0.00000 -0.00422 -0.00417 -1.14782 D53 1.82944 -0.00013 0.00000 -0.00484 -0.00475 1.82469 D54 0.58073 0.00000 0.00000 0.01895 0.01876 0.59949 D55 -2.72937 -0.00009 0.00000 0.01833 0.01818 -2.71119 D56 -2.96061 0.00017 0.00000 0.01259 0.01247 -2.94813 D57 0.01248 0.00009 0.00000 0.01197 0.01190 0.02438 D58 1.22269 -0.00001 0.00000 -0.03900 -0.03920 1.18349 D59 -2.94966 0.00001 0.00000 -0.04436 -0.04465 -2.99431 D60 -0.93241 0.00005 0.00000 -0.04501 -0.04545 -0.97786 D61 -0.53131 -0.00001 0.00000 -0.05200 -0.05197 -0.58328 D62 1.57952 0.00002 0.00000 -0.05736 -0.05742 1.52211 D63 -2.68641 0.00006 0.00000 -0.05802 -0.05821 -2.74463 D64 2.99549 -0.00016 0.00000 -0.04496 -0.04494 2.95054 D65 -1.17687 -0.00013 0.00000 -0.05031 -0.05039 -1.22726 D66 0.84038 -0.00009 0.00000 -0.05097 -0.05119 0.78919 D67 -0.01344 0.00009 0.00000 0.01729 0.01726 0.00382 D68 2.96926 -0.00009 0.00000 0.00877 0.00878 2.97804 D69 -2.98724 0.00016 0.00000 0.01794 0.01786 -2.96938 D70 -0.00454 -0.00002 0.00000 0.00941 0.00938 0.00483 D71 1.15889 -0.00002 0.00000 -0.01608 -0.01607 1.14282 D72 -0.57753 0.00000 0.00000 -0.01899 -0.01883 -0.59636 D73 2.95162 0.00003 0.00000 0.00582 0.00578 2.95740 D74 -1.82330 0.00016 0.00000 -0.00699 -0.00696 -1.83027 D75 2.72346 0.00018 0.00000 -0.00990 -0.00972 2.71374 D76 -0.03057 0.00021 0.00000 0.01491 0.01489 -0.01568 D77 -1.73547 0.00001 0.00000 -0.01432 -0.01426 -1.74973 D78 1.24344 -0.00021 0.00000 -0.02383 -0.02380 1.21964 D79 -1.16914 -0.00009 0.00000 -0.03745 -0.03756 -1.20670 D80 0.99395 -0.00018 0.00000 -0.04438 -0.04447 0.94948 D81 3.01013 -0.00011 0.00000 -0.04418 -0.04422 2.96591 D82 0.57638 0.00003 0.00000 -0.01629 -0.01643 0.55995 D83 2.73947 -0.00006 0.00000 -0.02323 -0.02334 2.71613 D84 -1.52753 0.00001 0.00000 -0.02303 -0.02310 -1.55063 D85 -2.93885 0.00000 0.00000 -0.04062 -0.04066 -2.97951 D86 -0.77577 -0.00009 0.00000 -0.04755 -0.04757 -0.82333 D87 1.24042 -0.00002 0.00000 -0.04735 -0.04732 1.19309 D88 -0.03217 0.00000 0.00000 0.04811 0.04804 0.01588 D89 -2.12912 0.00005 0.00000 0.05761 0.05753 -2.07159 D90 2.12294 0.00006 0.00000 0.05684 0.05666 2.17960 D91 -2.19692 0.00003 0.00000 0.05462 0.05463 -2.14229 D92 1.98931 0.00008 0.00000 0.06412 0.06411 2.05343 D93 -0.04181 0.00009 0.00000 0.06335 0.06324 0.02143 D94 2.05515 0.00003 0.00000 0.05621 0.05618 2.11133 D95 -0.04180 0.00008 0.00000 0.06571 0.06566 0.02386 D96 -2.07293 0.00009 0.00000 0.06494 0.06479 -2.00814 D97 0.57274 0.00013 0.00000 0.02497 0.02437 0.59711 D98 -1.61976 0.00003 0.00000 0.02111 0.02081 -1.59895 D99 2.60353 0.00005 0.00000 0.02005 0.01958 2.62311 D100 0.36938 -0.00010 0.00000 -0.02982 -0.02955 0.33983 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.099041 0.001800 NO RMS Displacement 0.022493 0.001200 NO Predicted change in Energy=-1.536932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.051655 -7.133461 0.504549 2 8 0 -3.142316 -6.962971 -0.255859 3 8 0 1.010809 -6.785182 1.283949 4 6 0 -0.044775 -6.263961 0.964981 5 6 0 -0.554689 -4.866098 0.929638 6 6 0 -1.876419 -4.923883 0.445066 7 6 0 -2.178732 -6.355938 0.179565 8 6 0 -0.660469 -4.432508 3.042879 9 6 0 -1.444120 -5.526859 3.404575 10 6 0 -2.751416 -5.589516 2.924106 11 6 0 -3.199492 -4.554347 2.103979 12 6 0 -2.715958 -3.159621 2.334581 13 6 0 -1.293745 -3.093428 2.873435 14 1 0 0.422106 -4.439834 3.249521 15 1 0 -0.998378 -6.392637 3.916584 16 1 0 -3.348580 -6.504337 3.057694 17 1 0 -4.158019 -4.655287 1.568137 18 1 0 -2.792739 -2.563216 1.385831 19 1 0 -1.304863 -2.597305 3.884699 20 1 0 -0.661557 -2.446418 2.208918 21 1 0 -3.414210 -2.673579 3.072096 22 1 0 0.134193 -4.024280 0.817959 23 1 0 -2.395618 -4.136703 -0.107791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.231176 0.000000 3 O 2.232157 4.432952 0.000000 4 C 1.407777 3.402032 1.219701 0.000000 5 C 2.359790 3.535264 2.501840 1.488382 0.000000 6 C 2.359239 2.500334 3.536134 2.328313 1.408943 7 C 1.407288 1.219252 3.402512 2.275766 2.328035 8 C 3.727103 4.841950 3.379657 2.837421 2.159856 9 C 3.338465 4.283113 3.479527 2.907422 2.711643 10 C 3.335748 3.485880 4.274819 3.408659 3.053989 11 C 3.717958 3.372473 4.834843 3.764616 2.910541 12 C 4.680847 4.621432 5.304461 4.318327 3.091442 13 C 4.689573 5.308771 4.633193 3.905688 2.732565 14 H 4.118552 5.599912 3.116200 2.960497 2.552976 15 H 3.491940 4.725572 3.334920 3.104493 3.383641 16 H 3.491449 3.351495 4.714798 3.918208 3.875342 17 H 4.113644 3.111916 5.597678 4.457623 3.665530 18 H 4.969423 4.709054 5.683516 4.628599 3.243493 19 H 5.662706 6.291224 5.446517 4.853549 3.800338 20 H 5.002542 5.712140 4.741018 4.062196 2.739130 21 H 5.662553 5.435816 6.299487 5.355732 4.192151 22 H 3.342374 4.530397 2.933970 2.251625 1.093475 23 H 3.340921 2.926991 4.533777 3.347018 2.235464 6 7 8 9 10 6 C 0.000000 7 C 1.487503 0.000000 8 C 2.910088 3.768723 0.000000 9 C 3.051091 3.409944 1.393750 0.000000 10 C 2.711886 2.906523 2.392663 1.394202 0.000000 11 C 2.153850 2.826844 2.709799 2.391372 1.394617 12 C 2.718035 3.892190 2.519318 2.892451 2.500637 13 C 3.096295 4.322511 1.490934 2.495258 2.890991 14 H 3.658208 4.456506 1.102145 2.165287 3.391004 15 H 3.870353 3.919171 2.172475 1.100186 2.168677 16 H 3.389826 3.110337 3.393912 2.168584 1.100613 17 H 2.557172 2.955998 3.802282 3.390780 2.165633 18 H 2.701375 4.027011 3.284301 3.831094 3.395068 19 H 4.191744 5.349672 2.119404 2.971902 3.459564 20 H 3.274889 4.658802 2.154076 3.395750 3.841623 21 H 3.785492 4.842820 3.267686 3.483246 2.993975 22 H 2.234031 3.345713 2.397583 3.382218 3.900328 23 H 1.093102 2.248247 3.609012 3.895459 3.380778 11 12 13 14 15 11 C 0.000000 12 C 1.494068 0.000000 13 C 2.521550 1.522312 0.000000 14 H 3.800178 3.510485 2.213231 0.000000 15 H 3.392602 3.988133 3.472777 2.505232 0.000000 16 H 2.175836 3.479975 3.986301 4.303144 2.504720 17 H 1.102765 2.214495 3.513868 4.883750 4.303129 18 H 2.155408 1.123264 2.177401 4.162963 4.928378 19 H 3.254319 2.170312 1.126462 2.603994 3.807820 20 H 3.300831 2.178305 1.122437 2.496174 4.313028 21 H 2.126180 1.125931 2.170740 4.227110 4.514510 22 H 3.612239 3.342325 2.670294 2.483560 4.061195 23 H 2.390098 2.649998 3.345184 4.393519 4.820489 16 17 18 19 20 16 H 0.000000 17 H 2.508577 0.000000 18 H 4.317003 2.504792 0.000000 19 H 4.486159 4.212155 2.908484 0.000000 20 H 4.940367 4.185086 2.287587 1.801347 0.000000 21 H 3.831347 2.596595 1.800526 2.261744 2.893748 22 H 4.826676 4.402728 3.320259 3.675872 2.248919 23 H 4.066218 2.486709 2.205555 4.415821 3.351295 21 22 23 21 H 0.000000 22 H 4.415506 0.000000 23 H 3.645538 2.696219 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.163361 -0.001257 0.212607 2 8 0 -1.954999 2.214954 0.060489 3 8 0 -1.950942 -2.217996 0.059405 4 6 0 -1.470214 -1.138639 -0.243183 5 6 0 -0.279282 -0.703419 -1.022636 6 6 0 -0.278336 0.705513 -1.017500 7 6 0 -1.469441 1.137121 -0.237981 8 6 0 1.308512 -1.354619 0.288785 9 6 0 0.862164 -0.702871 1.437061 10 6 0 0.858138 0.691304 1.444725 11 6 0 1.297253 1.355136 0.299535 12 6 0 2.394350 0.767293 -0.526941 13 6 0 2.406560 -0.754963 -0.522132 14 1 0 1.155017 -2.440456 0.178687 15 1 0 0.376544 -1.264246 2.249121 16 1 0 0.372864 1.240415 2.265903 17 1 0 1.145195 2.443217 0.204416 18 1 0 2.326448 1.145057 -1.582595 19 1 0 3.380726 -1.114928 -0.085850 20 1 0 2.367470 -1.142149 -1.574950 21 1 0 3.371850 1.146589 -0.116638 22 1 0 0.139338 -1.343212 -1.804372 23 1 0 0.140735 1.352979 -1.792122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593360 0.8553561 0.6502692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5343030280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007022 -0.000846 -0.006563 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514498232741E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000270571 -0.001060014 0.000754735 2 8 -0.003104907 -0.001619392 -0.000934284 3 8 0.002133788 -0.000791535 0.000635799 4 6 0.000373567 0.000737000 -0.000103383 5 6 0.000736157 0.001755768 0.002533160 6 6 -0.002464100 0.001335945 0.001313110 7 6 0.000516922 0.000564370 -0.001115540 8 6 0.001158294 0.000623865 -0.001858685 9 6 0.000908603 -0.001005184 0.000580072 10 6 -0.000841076 0.000073496 -0.000386693 11 6 0.000268906 0.002218062 -0.000849418 12 6 -0.000939712 -0.001630186 -0.000699705 13 6 0.000345259 -0.000222077 0.000411089 14 1 0.000126209 0.000223934 0.000258601 15 1 0.000296622 -0.000232951 0.000255777 16 1 -0.000309546 0.000190749 -0.000261387 17 1 0.000330489 0.000186155 -0.000038090 18 1 -0.000187068 -0.000359825 0.000407197 19 1 -0.000031151 0.000065761 -0.000192075 20 1 0.000011551 -0.000271902 -0.000019637 21 1 0.000076491 -0.000358203 0.000030864 22 1 -0.000008595 -0.000397211 -0.000123615 23 1 0.000332729 -0.000026624 -0.000597892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104907 RMS 0.000954350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003593736 RMS 0.000540879 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 35 36 40 41 42 43 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 --- -0.06235 0.00064 0.00421 0.00630 0.01086 Eigenvalues --- 0.01834 0.01937 0.02021 0.02306 0.02542 Eigenvalues --- 0.03020 0.03112 0.03261 0.03465 0.03647 Eigenvalues --- 0.03945 0.04341 0.05002 0.05315 0.05634 Eigenvalues --- 0.06215 0.06512 0.06746 0.07138 0.07467 Eigenvalues --- 0.07616 0.08298 0.09256 0.10224 0.10364 Eigenvalues --- 0.10847 0.11785 0.13765 0.14125 0.14921 Eigenvalues --- 0.15945 0.18448 0.18779 0.21327 0.25038 Eigenvalues --- 0.26133 0.28426 0.29367 0.30051 0.30914 Eigenvalues --- 0.31315 0.31442 0.31729 0.32294 0.32694 Eigenvalues --- 0.32883 0.33041 0.34087 0.34386 0.35358 Eigenvalues --- 0.38350 0.41632 0.43667 0.49206 0.52115 Eigenvalues --- 0.61674 0.97058 1.027141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D19 R6 D55 1 0.48400 0.48090 0.14768 -0.14741 -0.13693 D61 D62 D14 D18 D54 1 0.13277 0.13034 -0.12993 0.12846 -0.12319 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00306 -0.01961 -0.00205 -0.06235 2 R2 0.00313 -0.01251 0.00001 0.00064 3 R3 0.00058 -0.00913 -0.00045 0.00421 4 R4 0.00047 -0.01883 0.00011 0.00630 5 R5 0.00592 -0.01990 0.00005 0.01086 6 R6 0.06966 -0.14741 -0.00008 0.01834 7 R7 -0.18148 0.48400 0.00011 0.01937 8 R8 0.01240 -0.00688 -0.00015 0.02021 9 R9 0.01156 -0.01568 0.00021 0.02306 10 R10 -0.19118 0.48090 0.00011 0.02542 11 R11 0.01258 -0.01212 0.00036 0.03020 12 R12 0.43010 0.11853 0.00001 0.03112 13 R13 0.04927 -0.10753 -0.00001 0.03261 14 R14 0.01506 -0.01799 -0.00001 0.03465 15 R15 0.00718 -0.00574 0.00010 0.03647 16 R16 -0.03640 0.06770 0.00024 0.03945 17 R17 -0.00279 0.00191 0.00008 0.04341 18 R18 0.04693 -0.09229 0.00022 0.05002 19 R19 -0.00977 0.00390 0.00033 0.05315 20 R20 0.02080 -0.00186 0.00014 0.05634 21 R21 0.00700 -0.00084 -0.00026 0.06215 22 R22 0.00397 -0.01867 -0.00007 0.06512 23 R23 -0.00176 -0.00030 0.00026 0.06746 24 R24 -0.00290 -0.00173 -0.00007 0.07138 25 R25 -0.00269 -0.00255 -0.00002 0.07467 26 R26 -0.00767 -0.01212 -0.00017 0.07616 27 R27 0.25022 0.04900 0.00016 0.08298 28 A1 0.01249 -0.02341 0.00012 0.09256 29 A2 0.00051 -0.00117 -0.00029 0.10224 30 A3 0.00314 -0.00499 0.00049 0.10364 31 A4 -0.00373 0.00626 0.00047 0.10847 32 A5 -0.00739 0.01899 0.00021 0.11785 33 A6 0.07202 -0.03257 -0.00049 0.13765 34 A7 -0.02387 0.03263 -0.00033 0.14125 35 A8 0.00023 -0.02254 0.00046 0.14921 36 A9 -0.05324 0.02075 0.00027 0.15945 37 A10 0.09293 -0.08343 -0.00016 0.18448 38 A11 -0.01128 0.01635 0.00032 0.18779 39 A12 -0.00640 0.00410 0.00088 0.21327 40 A13 -0.05051 0.02058 -0.00018 0.25038 41 A14 0.08325 0.00933 -0.00145 0.26133 42 A15 -0.02728 0.01147 0.00051 0.28426 43 A16 0.09803 -0.10106 0.00004 0.29367 44 A17 -0.00123 -0.00305 0.00023 0.30051 45 A18 0.00302 -0.00708 0.00040 0.30914 46 A19 0.06114 0.04470 0.00006 0.31315 47 A20 -0.00180 0.00948 0.00006 0.31442 48 A21 0.05484 -0.00438 -0.00057 0.31729 49 A22 -0.10598 0.00045 0.00107 0.32294 50 A23 0.06992 -0.05595 0.00007 0.32694 51 A24 0.06678 -0.04273 -0.00152 0.32883 52 A25 0.02278 -0.06961 -0.00053 0.33041 53 A26 -0.04573 0.02271 0.00050 0.34087 54 A27 -0.01520 0.02780 0.00009 0.34386 55 A28 -0.00223 0.01586 -0.00183 0.35358 56 A29 -0.01975 0.02542 0.00003 0.38350 57 A30 -0.00404 0.00962 -0.00082 0.41632 58 A31 0.02749 -0.03657 -0.00160 0.43667 59 A32 -0.01283 0.01678 -0.00079 0.49206 60 A33 0.02902 -0.04973 0.00197 0.52115 61 A34 -0.01311 0.03229 0.00225 0.61674 62 A35 0.07813 -0.07705 0.00023 0.97058 63 A36 0.05590 -0.02056 0.00478 1.02714 64 A37 0.02401 -0.05560 0.000001000.00000 65 A38 -0.04385 0.02189 0.000001000.00000 66 A39 -0.01775 0.01564 0.000001000.00000 67 A40 -0.00205 0.02429 0.000001000.00000 68 A41 -0.01724 0.00721 0.000001000.00000 69 A42 -0.00357 0.00559 0.000001000.00000 70 A43 0.00964 -0.01735 0.000001000.00000 71 A44 0.00511 -0.00140 0.000001000.00000 72 A45 0.00286 0.01064 0.000001000.00000 73 A46 0.00472 -0.00574 0.000001000.00000 74 A47 -0.01579 0.03086 0.000001000.00000 75 A48 0.00705 -0.02519 0.000001000.00000 76 A49 -0.00775 0.01490 0.000001000.00000 77 A50 0.00443 -0.00335 0.000001000.00000 78 A51 0.01052 -0.00784 0.000001000.00000 79 A52 0.00270 -0.01274 0.000001000.00000 80 A53 -0.06792 0.05733 0.000001000.00000 81 A54 -0.03764 0.04810 0.000001000.00000 82 A55 -0.06771 0.07438 0.000001000.00000 83 D1 -0.00089 -0.10277 0.000001000.00000 84 D2 -0.00910 -0.09240 0.000001000.00000 85 D3 0.00356 0.04235 0.000001000.00000 86 D4 0.00383 0.07482 0.000001000.00000 87 D5 0.09486 0.05926 0.000001000.00000 88 D6 0.01104 0.07531 0.000001000.00000 89 D7 0.03792 0.04366 0.000001000.00000 90 D8 0.18641 -0.06746 0.000001000.00000 91 D9 0.00071 0.08835 0.000001000.00000 92 D10 0.02759 0.05670 0.000001000.00000 93 D11 0.17607 -0.05442 0.000001000.00000 94 D12 -0.00835 -0.02820 0.000001000.00000 95 D13 0.07819 -0.00897 0.000001000.00000 96 D14 0.17904 -0.12993 0.000001000.00000 97 D15 -0.08651 0.00986 0.000001000.00000 98 D16 0.00003 0.02908 0.000001000.00000 99 D17 0.10089 -0.09187 0.000001000.00000 100 D18 -0.18464 0.12846 0.000001000.00000 101 D19 -0.09810 0.14768 0.000001000.00000 102 D20 0.00276 0.02673 0.000001000.00000 103 D21 -0.03414 -0.01488 0.000001000.00000 104 D22 -0.01321 -0.01955 0.000001000.00000 105 D23 -0.02818 -0.01526 0.000001000.00000 106 D24 -0.01264 -0.01469 0.000001000.00000 107 D25 0.00830 -0.01937 0.000001000.00000 108 D26 -0.00668 -0.01508 0.000001000.00000 109 D27 -0.03452 -0.02864 0.000001000.00000 110 D28 -0.01359 -0.03332 0.000001000.00000 111 D29 -0.02857 -0.02902 0.000001000.00000 112 D30 -0.06974 0.11112 0.000001000.00000 113 D31 0.12604 -0.06099 0.000001000.00000 114 D32 0.00310 -0.02759 0.000001000.00000 115 D33 0.00342 0.01367 0.000001000.00000 116 D34 0.03115 0.02008 0.000001000.00000 117 D35 -0.01986 -0.04105 0.000001000.00000 118 D36 -0.01954 0.00020 0.000001000.00000 119 D37 -0.17971 0.07014 0.000001000.00000 120 D38 -0.17939 0.11139 0.000001000.00000 121 D39 -0.15166 0.11780 0.000001000.00000 122 D40 0.01678 -0.03536 0.000001000.00000 123 D41 -0.00355 -0.03027 0.000001000.00000 124 D42 0.00983 -0.01884 0.000001000.00000 125 D43 0.03692 -0.01222 0.000001000.00000 126 D44 0.01660 -0.00713 0.000001000.00000 127 D45 0.02997 0.00430 0.000001000.00000 128 D46 0.03464 -0.01950 0.000001000.00000 129 D47 0.01431 -0.01441 0.000001000.00000 130 D48 0.02769 -0.00298 0.000001000.00000 131 D49 -0.05839 0.06329 0.000001000.00000 132 D50 -0.05313 0.06174 0.000001000.00000 133 D51 -0.05463 0.07144 0.000001000.00000 134 D52 0.03193 -0.04452 0.000001000.00000 135 D53 0.05932 -0.05826 0.000001000.00000 136 D54 0.14200 -0.12319 0.000001000.00000 137 D55 0.16938 -0.13693 0.000001000.00000 138 D56 -0.03434 0.06519 0.000001000.00000 139 D57 -0.00696 0.05145 0.000001000.00000 140 D58 -0.04491 0.04635 0.000001000.00000 141 D59 -0.04428 0.04392 0.000001000.00000 142 D60 -0.04119 0.02253 0.000001000.00000 143 D61 -0.15738 0.13277 0.000001000.00000 144 D62 -0.15675 0.13034 0.000001000.00000 145 D63 -0.15366 0.10895 0.000001000.00000 146 D64 0.01545 -0.05184 0.000001000.00000 147 D65 0.01608 -0.05427 0.000001000.00000 148 D66 0.01917 -0.07565 0.000001000.00000 149 D67 0.01334 -0.00427 0.000001000.00000 150 D68 0.03249 -0.00531 0.000001000.00000 151 D69 -0.01079 0.00481 0.000001000.00000 152 D70 0.00836 0.00377 0.000001000.00000 153 D71 -0.04377 0.04742 0.000001000.00000 154 D72 -0.14671 0.11318 0.000001000.00000 155 D73 0.02842 -0.06212 0.000001000.00000 156 D74 -0.06726 0.05670 0.000001000.00000 157 D75 -0.17020 0.12246 0.000001000.00000 158 D76 0.00493 -0.05284 0.000001000.00000 159 D77 -0.05551 0.07146 0.000001000.00000 160 D78 -0.03562 0.06858 0.000001000.00000 161 D79 0.00097 0.00396 0.000001000.00000 162 D80 -0.00757 0.01162 0.000001000.00000 163 D81 0.00153 -0.00191 0.000001000.00000 164 D82 0.11741 -0.09426 0.000001000.00000 165 D83 0.10887 -0.08659 0.000001000.00000 166 D84 0.11797 -0.10013 0.000001000.00000 167 D85 -0.05479 0.07299 0.000001000.00000 168 D86 -0.06333 0.08065 0.000001000.00000 169 D87 -0.05423 0.06712 0.000001000.00000 170 D88 0.02785 -0.02450 0.000001000.00000 171 D89 0.02603 -0.01018 0.000001000.00000 172 D90 0.01423 0.01158 0.000001000.00000 173 D91 0.04108 -0.03596 0.000001000.00000 174 D92 0.03926 -0.02164 0.000001000.00000 175 D93 0.02747 0.00012 0.000001000.00000 176 D94 0.03085 -0.03436 0.000001000.00000 177 D95 0.02903 -0.02004 0.000001000.00000 178 D96 0.01724 0.00171 0.000001000.00000 179 D97 0.01245 0.04906 0.000001000.00000 180 D98 0.03069 0.00444 0.000001000.00000 181 D99 0.01832 0.01982 0.000001000.00000 182 D100 -0.12230 0.03655 0.000001000.00000 RFO step: Lambda0=6.749625637D-05 Lambda=-1.59796502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851735 RMS(Int)= 0.00003670 Iteration 2 RMS(Cart)= 0.00004260 RMS(Int)= 0.00001617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66031 0.00188 0.00000 0.00227 0.00229 2.66260 R2 2.65939 0.00212 0.00000 0.00354 0.00355 2.66294 R3 2.30405 0.00359 0.00000 0.00303 0.00303 2.30709 R4 2.30490 0.00235 0.00000 0.00155 0.00155 2.30645 R5 2.81263 0.00097 0.00000 0.00117 0.00117 2.81380 R6 2.66252 0.00208 0.00000 -0.00103 -0.00106 2.66146 R7 4.08154 -0.00126 0.00000 0.00733 0.00732 4.08886 R8 2.06637 -0.00041 0.00000 -0.00109 -0.00109 2.06528 R9 2.81097 0.00154 0.00000 0.00405 0.00403 2.81500 R10 4.07019 -0.00077 0.00000 0.01967 0.01965 4.08984 R11 2.06566 0.00013 0.00000 -0.00024 -0.00024 2.06543 R12 5.87768 -0.00041 0.00000 -0.02281 -0.02280 5.85488 R13 2.63381 0.00093 0.00000 -0.00117 -0.00117 2.63263 R14 2.81746 -0.00013 0.00000 -0.00119 -0.00119 2.81627 R15 2.08275 0.00017 0.00000 0.00037 0.00037 2.08312 R16 2.63466 0.00173 0.00000 0.00618 0.00619 2.64085 R17 2.07905 0.00042 0.00000 0.00106 0.00106 2.08011 R18 2.63544 0.00036 0.00000 -0.00293 -0.00290 2.63254 R19 2.07986 0.00024 0.00000 0.00053 0.00054 2.08040 R20 2.82338 -0.00210 0.00000 -0.00746 -0.00745 2.81593 R21 2.08392 -0.00029 0.00000 -0.00093 -0.00093 2.08300 R22 2.87675 0.00083 0.00000 0.00033 0.00034 2.87709 R23 2.12266 -0.00052 0.00000 -0.00179 -0.00179 2.12087 R24 2.12770 -0.00018 0.00000 -0.00013 -0.00013 2.12757 R25 2.12871 -0.00014 0.00000 -0.00095 -0.00095 2.12775 R26 2.12110 -0.00018 0.00000 -0.00025 -0.00024 2.12086 R27 4.24984 -0.00034 0.00000 -0.05027 -0.05025 4.19959 A1 1.88294 0.00063 0.00000 0.00152 0.00151 1.88445 A2 2.02704 0.00050 0.00000 0.00159 0.00160 2.02864 A3 1.90422 -0.00046 0.00000 -0.00161 -0.00162 1.90260 A4 2.35189 -0.00004 0.00000 0.00003 0.00003 2.35192 A5 1.86611 0.00033 0.00000 0.00195 0.00194 1.86805 A6 1.75390 -0.00025 0.00000 -0.00608 -0.00607 1.74784 A7 2.10555 -0.00019 0.00000 -0.00114 -0.00115 2.10440 A8 1.87422 0.00018 0.00000 0.00275 0.00272 1.87694 A9 2.19869 -0.00021 0.00000 0.00152 0.00153 2.20022 A10 1.54703 0.00013 0.00000 -0.00184 -0.00184 1.54519 A11 1.86662 0.00020 0.00000 0.00051 0.00052 1.86714 A12 1.88003 -0.00012 0.00000 -0.00246 -0.00250 1.87753 A13 2.20184 -0.00021 0.00000 0.00006 0.00006 2.20190 A14 1.74955 0.00008 0.00000 0.00440 0.00439 1.75394 A15 2.10190 -0.00007 0.00000 0.00002 0.00001 2.10191 A16 1.54502 0.00020 0.00000 -0.00258 -0.00255 1.54247 A17 2.02678 0.00069 0.00000 0.00197 0.00198 2.02875 A18 1.90489 -0.00070 0.00000 -0.00235 -0.00236 1.90253 A19 1.63201 -0.00026 0.00000 0.00531 0.00535 1.63736 A20 2.35135 0.00001 0.00000 0.00053 0.00049 2.35185 A21 1.58026 0.00012 0.00000 -0.01115 -0.01113 1.56913 A22 1.52799 -0.00024 0.00000 0.00068 0.00063 1.52863 A23 1.69494 0.00000 0.00000 -0.00160 -0.00162 1.69332 A24 1.66083 -0.00003 0.00000 -0.00746 -0.00745 1.65337 A25 1.70520 0.00013 0.00000 0.00254 0.00255 1.70775 A26 2.08965 -0.00034 0.00000 0.00227 0.00224 2.09189 A27 2.09255 0.00011 0.00000 0.00178 0.00179 2.09434 A28 2.03140 0.00019 0.00000 -0.00151 -0.00151 2.02989 A29 2.06356 -0.00047 0.00000 -0.00053 -0.00054 2.06302 A30 2.10698 0.00008 0.00000 0.00038 0.00038 2.10737 A31 2.10008 0.00042 0.00000 0.00001 0.00002 2.10009 A32 2.06073 0.00020 0.00000 0.00219 0.00217 2.06290 A33 2.09934 -0.00009 0.00000 0.00025 0.00022 2.09956 A34 2.11066 -0.00009 0.00000 -0.00262 -0.00257 2.10809 A35 1.69937 -0.00009 0.00000 -0.00946 -0.00946 1.68991 A36 1.65112 0.00014 0.00000 0.00283 0.00281 1.65393 A37 1.71528 0.00001 0.00000 -0.00457 -0.00455 1.71073 A38 2.09227 -0.00012 0.00000 0.00084 0.00083 2.09310 A39 2.09101 0.00007 0.00000 0.00320 0.00316 2.09417 A40 2.02834 0.00003 0.00000 0.00051 0.00050 2.02885 A41 1.97967 0.00061 0.00000 0.00276 0.00274 1.98241 A42 1.92108 -0.00030 0.00000 -0.00045 -0.00046 1.92062 A43 1.87903 -0.00033 0.00000 -0.00387 -0.00386 1.87517 A44 1.91745 -0.00008 0.00000 0.00129 0.00130 1.91875 A45 1.90577 -0.00008 0.00000 -0.00108 -0.00108 1.90470 A46 1.85633 0.00015 0.00000 0.00115 0.00115 1.85747 A47 1.98013 0.00006 0.00000 0.00165 0.00163 1.98176 A48 1.87311 0.00007 0.00000 0.00247 0.00247 1.87558 A49 1.92386 -0.00008 0.00000 -0.00264 -0.00262 1.92124 A50 1.90467 -0.00002 0.00000 -0.00028 -0.00028 1.90439 A51 1.91952 0.00000 0.00000 -0.00078 -0.00078 1.91874 A52 1.85789 -0.00004 0.00000 -0.00045 -0.00045 1.85745 A53 1.20677 0.00018 0.00000 0.00774 0.00773 1.21450 A54 1.73253 -0.00015 0.00000 0.01238 0.01239 1.74492 A55 1.82767 -0.00022 0.00000 0.00664 0.00663 1.83430 D1 -3.13484 0.00024 0.00000 0.00503 0.00502 -3.12982 D2 -0.00139 0.00027 0.00000 0.00626 0.00626 0.00487 D3 3.12513 0.00001 0.00000 0.00359 0.00361 3.12874 D4 0.00006 -0.00031 0.00000 -0.00364 -0.00365 -0.00358 D5 -1.54663 0.00007 0.00000 -0.00607 -0.00602 -1.55265 D6 0.00223 -0.00013 0.00000 -0.00657 -0.00658 -0.00435 D7 1.95630 0.00008 0.00000 -0.00539 -0.00543 1.95087 D8 -2.67441 0.00004 0.00000 -0.01154 -0.01156 -2.68597 D9 3.13353 -0.00008 0.00000 -0.00502 -0.00501 3.12853 D10 -1.19559 0.00013 0.00000 -0.00383 -0.00385 -1.19944 D11 0.45689 0.00008 0.00000 -0.00999 -0.00999 0.44691 D12 -0.00211 -0.00006 0.00000 0.00417 0.00418 0.00207 D13 1.86553 0.00006 0.00000 0.00833 0.00831 1.87384 D14 -2.64557 0.00011 0.00000 0.00294 0.00294 -2.64263 D15 -1.87203 0.00000 0.00000 0.00906 0.00907 -1.86296 D16 -0.00439 0.00012 0.00000 0.01322 0.01320 0.00881 D17 1.76770 0.00018 0.00000 0.00784 0.00783 1.77553 D18 2.64257 -0.00022 0.00000 0.00858 0.00860 2.65117 D19 -1.77298 -0.00010 0.00000 0.01274 0.01273 -1.76024 D20 -0.00089 -0.00004 0.00000 0.00735 0.00736 0.00647 D21 -0.94248 -0.00019 0.00000 -0.01047 -0.01045 -0.95293 D22 -3.05198 0.00016 0.00000 -0.01102 -0.01100 -3.06298 D23 1.17952 -0.00005 0.00000 -0.00842 -0.00840 1.17112 D24 1.00532 0.00013 0.00000 -0.00994 -0.00995 0.99537 D25 -1.10418 0.00048 0.00000 -0.01049 -0.01049 -1.11468 D26 3.12732 0.00027 0.00000 -0.00789 -0.00790 3.11942 D27 -3.05316 0.00000 0.00000 -0.00843 -0.00844 -3.06159 D28 1.12053 0.00034 0.00000 -0.00898 -0.00898 1.11154 D29 -0.93116 0.00014 0.00000 -0.00638 -0.00639 -0.93754 D30 -2.44071 0.00001 0.00000 0.00759 0.00760 -2.43311 D31 1.25957 0.00005 0.00000 0.00171 0.00172 1.26129 D32 0.00134 0.00023 0.00000 -0.00048 -0.00049 0.00085 D33 -3.11937 -0.00018 0.00000 -0.00964 -0.00966 -3.12903 D34 1.62211 -0.00011 0.00000 0.00543 0.00545 1.62755 D35 -1.95748 0.00027 0.00000 0.00027 0.00030 -1.95718 D36 1.20499 -0.00014 0.00000 -0.00889 -0.00886 1.19612 D37 2.67908 0.00001 0.00000 0.00066 0.00067 2.67974 D38 -0.44164 -0.00040 0.00000 -0.00850 -0.00850 -0.45014 D39 -1.98334 -0.00033 0.00000 0.00658 0.00660 -1.97674 D40 -0.99773 -0.00020 0.00000 -0.01315 -0.01312 -1.01085 D41 1.11331 -0.00031 0.00000 -0.01335 -0.01334 1.09997 D42 -3.12159 -0.00025 0.00000 -0.01300 -0.01301 -3.13459 D43 0.95070 0.00001 0.00000 -0.01155 -0.01153 0.93917 D44 3.06174 -0.00010 0.00000 -0.01175 -0.01175 3.04999 D45 -1.17315 -0.00004 0.00000 -0.01141 -0.01142 -1.18457 D46 3.05691 -0.00002 0.00000 -0.01170 -0.01168 3.04524 D47 -1.11524 -0.00013 0.00000 -0.01190 -0.01190 -1.12714 D48 0.93306 -0.00007 0.00000 -0.01155 -0.01157 0.92149 D49 1.65076 -0.00080 0.00000 -0.00916 -0.00919 1.64157 D50 -2.60406 -0.00011 0.00000 -0.00779 -0.00783 -2.61189 D51 -0.25233 -0.00010 0.00000 -0.00671 -0.00673 -0.25906 D52 -1.14782 -0.00009 0.00000 -0.00063 -0.00062 -1.14844 D53 1.82469 0.00009 0.00000 -0.00157 -0.00157 1.82312 D54 0.59949 -0.00020 0.00000 -0.00983 -0.00984 0.58965 D55 -2.71119 -0.00001 0.00000 -0.01078 -0.01079 -2.72198 D56 -2.94813 -0.00028 0.00000 -0.00311 -0.00310 -2.95123 D57 0.02438 -0.00009 0.00000 -0.00406 -0.00406 0.02032 D58 1.18349 -0.00017 0.00000 0.00925 0.00922 1.19271 D59 -2.99431 -0.00011 0.00000 0.01162 0.01159 -2.98272 D60 -0.97786 -0.00016 0.00000 0.01109 0.01107 -0.96679 D61 -0.58328 -0.00009 0.00000 0.01513 0.01514 -0.56814 D62 1.52211 -0.00003 0.00000 0.01750 0.01751 1.53962 D63 -2.74463 -0.00008 0.00000 0.01697 0.01698 -2.72765 D64 2.95054 0.00000 0.00000 0.00793 0.00793 2.95847 D65 -1.22726 0.00006 0.00000 0.01030 0.01031 -1.21696 D66 0.78919 0.00001 0.00000 0.00977 0.00978 0.79897 D67 0.00382 0.00006 0.00000 -0.00239 -0.00240 0.00142 D68 2.97804 0.00015 0.00000 -0.00385 -0.00386 2.97417 D69 -2.96938 -0.00008 0.00000 -0.00148 -0.00148 -2.97087 D70 0.00483 0.00000 0.00000 -0.00294 -0.00295 0.00189 D71 1.14282 0.00000 0.00000 0.00560 0.00559 1.14840 D72 -0.59636 -0.00008 0.00000 0.00780 0.00782 -0.58854 D73 2.95740 -0.00002 0.00000 -0.00482 -0.00484 2.95256 D74 -1.83027 -0.00008 0.00000 0.00678 0.00678 -1.82349 D75 2.71374 -0.00016 0.00000 0.00898 0.00901 2.72275 D76 -0.01568 -0.00011 0.00000 -0.00364 -0.00365 -0.01933 D77 -1.74973 -0.00004 0.00000 0.01122 0.01124 -1.73849 D78 1.21964 0.00008 0.00000 0.01019 0.01020 1.22985 D79 -1.20670 0.00013 0.00000 0.00827 0.00828 -1.19841 D80 0.94948 0.00023 0.00000 0.01162 0.01162 0.96110 D81 2.96591 0.00007 0.00000 0.01059 0.01060 2.97651 D82 0.55995 0.00008 0.00000 -0.00092 -0.00093 0.55902 D83 2.71613 0.00018 0.00000 0.00242 0.00241 2.71854 D84 -1.55063 0.00002 0.00000 0.00140 0.00139 -1.54925 D85 -2.97951 0.00004 0.00000 0.01187 0.01188 -2.96763 D86 -0.82333 0.00014 0.00000 0.01522 0.01522 -0.80812 D87 1.19309 -0.00002 0.00000 0.01419 0.01419 1.20728 D88 0.01588 0.00005 0.00000 -0.00967 -0.00969 0.00618 D89 -2.07159 -0.00006 0.00000 -0.01367 -0.01368 -2.08528 D90 2.17960 0.00000 0.00000 -0.01253 -0.01254 2.16705 D91 -2.14229 0.00007 0.00000 -0.01206 -0.01206 -2.15435 D92 2.05343 -0.00005 0.00000 -0.01605 -0.01606 2.03737 D93 0.02143 0.00001 0.00000 -0.01491 -0.01492 0.00652 D94 2.11133 -0.00002 0.00000 -0.01355 -0.01356 2.09777 D95 0.02386 -0.00013 0.00000 -0.01755 -0.01755 0.00630 D96 -2.00814 -0.00007 0.00000 -0.01641 -0.01641 -2.02455 D97 0.59711 -0.00003 0.00000 -0.00112 -0.00114 0.59597 D98 -1.59895 -0.00006 0.00000 -0.00079 -0.00080 -1.59975 D99 2.62311 -0.00001 0.00000 0.00020 0.00019 2.62330 D100 0.33983 0.00009 0.00000 0.00140 0.00138 0.34121 Item Value Threshold Converged? Maximum Force 0.003594 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.030460 0.001800 NO RMS Displacement 0.008513 0.001200 NO Predicted change in Energy=-4.710892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.042139 -7.134605 0.512964 2 8 0 -3.139885 -6.979090 -0.243833 3 8 0 1.024201 -6.770079 1.282740 4 6 0 -0.036949 -6.257157 0.965647 5 6 0 -0.557273 -4.862550 0.927511 6 6 0 -1.877694 -4.928050 0.441977 7 6 0 -2.175011 -6.364458 0.182473 8 6 0 -0.661951 -4.436800 3.046355 9 6 0 -1.448665 -5.530434 3.401113 10 6 0 -2.758909 -5.585818 2.918269 11 6 0 -3.206021 -4.545186 2.107189 12 6 0 -2.715454 -3.157570 2.340282 13 6 0 -1.289974 -3.096635 2.871571 14 1 0 0.420375 -4.445570 3.255278 15 1 0 -1.005706 -6.401557 3.907643 16 1 0 -3.358394 -6.500772 3.042595 17 1 0 -4.161812 -4.639867 1.566348 18 1 0 -2.797892 -2.556728 1.395937 19 1 0 -1.292771 -2.590998 3.877607 20 1 0 -0.657452 -2.459602 2.198008 21 1 0 -3.407980 -2.675618 3.085732 22 1 0 0.126558 -4.016839 0.819941 23 1 0 -2.399842 -4.145382 -0.114253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235501 0.000000 3 O 2.234994 4.440014 0.000000 4 C 1.408987 3.407673 1.220523 0.000000 5 C 2.359911 3.538597 2.503181 1.489000 0.000000 6 C 2.360525 2.504042 3.538496 2.330043 1.408384 7 C 1.409166 1.220857 3.407355 2.279513 2.329782 8 C 3.720318 4.840324 3.376039 2.834374 2.163729 9 C 3.328668 4.271354 3.484148 2.907329 2.712814 10 C 3.336394 3.476383 4.288280 3.416503 3.055067 11 C 3.732161 3.384608 4.850221 3.778489 2.916887 12 C 4.685711 4.632690 5.306001 4.321048 3.092027 13 C 4.682911 5.310497 4.623200 3.897630 2.726661 14 H 4.109762 5.598031 3.107870 2.955233 2.558939 15 H 3.473115 4.703512 3.338630 3.100755 3.383907 16 H 3.487952 3.328235 4.730407 3.924927 3.873452 17 H 4.131064 3.129386 5.613641 4.471125 3.667479 18 H 4.981894 4.728963 5.689775 4.636931 3.249094 19 H 5.659329 6.297098 5.437501 4.847404 3.795257 20 H 4.984277 5.705334 4.716555 4.040441 2.719992 21 H 5.665589 5.447729 6.297588 5.355934 4.191315 22 H 3.343734 4.536099 2.932623 2.250998 1.092897 23 H 3.342486 2.931613 4.534831 3.347990 2.234873 6 7 8 9 10 6 C 0.000000 7 C 1.489634 0.000000 8 C 2.915843 3.769222 0.000000 9 C 3.050151 3.403354 1.393129 0.000000 10 C 2.709468 2.903755 2.394552 1.397478 0.000000 11 C 2.164248 2.842053 2.714051 2.394421 1.393081 12 C 2.727637 3.902865 2.520287 2.891471 2.496467 13 C 3.098778 4.323565 1.490303 2.495792 2.890672 14 H 3.664501 4.456488 1.102341 2.165989 3.394346 15 H 3.865544 3.904554 2.172615 1.100745 2.172098 16 H 3.380701 3.098270 3.395703 2.171901 1.100900 17 H 2.562119 2.972659 3.805349 3.394206 2.165791 18 H 2.716610 4.044662 3.289497 3.831980 3.390339 19 H 4.196129 5.354565 2.120353 2.981884 3.469703 20 H 3.265864 4.649007 2.151517 3.391680 3.835117 21 H 3.795347 4.853521 3.262512 3.476831 2.986402 22 H 2.233873 3.348865 2.398966 3.381530 3.897511 23 H 1.092977 2.250088 3.618650 3.896268 3.376384 11 12 13 14 15 11 C 0.000000 12 C 1.490124 0.000000 13 C 2.520679 1.522490 0.000000 14 H 3.805099 3.511351 2.211820 0.000000 15 H 3.395457 3.987896 3.475164 2.507025 0.000000 16 H 2.173135 3.476150 3.986949 4.306761 2.508643 17 H 1.102275 2.210912 3.511784 4.887399 4.306532 18 H 2.150910 1.122316 2.177800 4.169186 4.929838 19 H 3.257876 2.169884 1.125959 2.600308 3.821475 20 H 3.294406 2.177791 1.122311 2.494715 4.310817 21 H 2.119815 1.125861 2.170040 4.221111 4.508778 22 H 3.611405 3.335689 2.657541 2.490181 4.062365 23 H 2.396784 2.664606 3.353628 4.404256 4.817633 16 17 18 19 20 16 H 0.000000 17 H 2.507539 0.000000 18 H 4.310583 2.495754 0.000000 19 H 4.500042 4.215587 2.902627 0.000000 20 H 4.933505 4.175295 2.287845 1.800541 0.000000 21 H 3.825718 2.595200 1.800485 2.260163 2.898296 22 H 4.822345 4.397204 3.319052 3.660169 2.222325 23 H 4.053687 2.484648 2.227766 4.424551 3.350272 21 22 23 21 H 0.000000 22 H 4.407453 0.000000 23 H 3.662847 2.696653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.162274 0.000078 0.215176 2 8 0 -1.951696 2.220239 0.060241 3 8 0 -1.953578 -2.219774 0.060584 4 6 0 -1.471821 -1.139919 -0.241906 5 6 0 -0.280022 -0.705035 -1.021401 6 6 0 -0.279666 0.703348 -1.023080 7 6 0 -1.470467 1.139594 -0.241612 8 6 0 1.300942 -1.355976 0.304702 9 6 0 0.854145 -0.688367 1.442893 10 6 0 0.861355 0.709066 1.434410 11 6 0 1.313335 1.357992 0.287553 12 6 0 2.402438 0.751923 -0.529151 13 6 0 2.398576 -0.770504 -0.515925 14 1 0 1.142925 -2.442401 0.205362 15 1 0 0.358925 -1.236674 2.258832 16 1 0 0.373179 1.271890 2.244901 17 1 0 1.167478 2.444848 0.175840 18 1 0 2.344261 1.125583 -1.585838 19 1 0 3.373144 -1.137960 -0.088168 20 1 0 2.345323 -1.162178 -1.566324 21 1 0 3.381346 1.122040 -0.114040 22 1 0 0.142867 -1.349435 -1.796216 23 1 0 0.138039 1.347209 -1.801259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570912 0.8552613 0.6494441 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3872633350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002799 0.000127 0.001389 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514938315535E-01 A.U. after 14 cycles NFock= 13 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 8 -0.000312678 0.000062251 0.000127782 2 8 0.000674655 0.000351714 0.000297512 3 8 0.000043474 -0.000039207 -0.000074939 4 6 -0.000184638 0.000025114 0.000186157 5 6 -0.000412026 0.000081931 -0.000214521 6 6 0.000175529 -0.000282383 -0.000148392 7 6 -0.000294899 -0.000158830 -0.000178426 8 6 -0.000023561 -0.000402117 0.000319533 9 6 0.000296979 0.000110005 -0.000267047 10 6 0.000034372 -0.000006197 -0.000303660 11 6 -0.000118746 -0.000641031 0.000309559 12 6 -0.000169669 0.000169224 -0.000192653 13 6 0.000226818 0.000124746 0.000013875 14 1 -0.000023247 0.000022687 0.000093073 15 1 -0.000045310 0.000087551 -0.000044368 16 1 0.000074754 0.000197510 -0.000092718 17 1 -0.000035450 -0.000044984 -0.000024333 18 1 -0.000014799 0.000140262 -0.000095457 19 1 -0.000033348 0.000032813 0.000110757 20 1 0.000055187 0.000119463 -0.000038231 21 1 -0.000039537 0.000102771 0.000167316 22 1 0.000145884 -0.000072844 0.000003477 23 1 -0.000019743 0.000019548 0.000045702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674655 RMS 0.000200909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814152 RMS 0.000101313 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 35 36 40 41 42 43 46 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 --- -0.06258 0.00086 0.00353 0.00654 0.01095 Eigenvalues --- 0.01708 0.01861 0.01952 0.02130 0.02537 Eigenvalues --- 0.03027 0.03096 0.03237 0.03367 0.03605 Eigenvalues --- 0.03907 0.04292 0.04999 0.05295 0.05625 Eigenvalues --- 0.06129 0.06507 0.06741 0.07140 0.07479 Eigenvalues --- 0.07585 0.08260 0.09197 0.10047 0.10258 Eigenvalues --- 0.10870 0.11778 0.13777 0.13945 0.14913 Eigenvalues --- 0.15935 0.18462 0.18745 0.21223 0.25038 Eigenvalues --- 0.26224 0.28401 0.29352 0.30014 0.30926 Eigenvalues --- 0.31313 0.31442 0.31732 0.32306 0.32693 Eigenvalues --- 0.32909 0.33042 0.34093 0.34383 0.35416 Eigenvalues --- 0.38353 0.41648 0.43662 0.49187 0.52106 Eigenvalues --- 0.61682 0.97055 1.028131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D19 R6 D18 1 0.48697 0.47879 0.15440 -0.14790 0.13591 D55 D61 D62 D54 D14 1 -0.13541 0.13362 0.13002 -0.12369 -0.12251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00261 -0.01915 0.00012 -0.06258 2 R2 0.00254 -0.01369 -0.00008 0.00086 3 R3 0.00013 -0.01066 -0.00004 0.00353 4 R4 0.00025 -0.01831 0.00004 0.00654 5 R5 0.00550 -0.01915 -0.00001 0.01095 6 R6 0.06908 -0.14790 -0.00008 0.01708 7 R7 -0.17466 0.48697 -0.00004 0.01861 8 R8 0.01240 -0.00653 -0.00002 0.01952 9 R9 0.01095 -0.01610 0.00000 0.02130 10 R10 -0.18611 0.47879 0.00004 0.02537 11 R11 0.01233 -0.01188 -0.00003 0.03027 12 R12 0.43631 0.10569 -0.00008 0.03096 13 R13 0.04865 -0.10959 -0.00003 0.03237 14 R14 0.01462 -0.01605 0.00000 0.03367 15 R15 0.00697 -0.00581 -0.00001 0.03605 16 R16 -0.03700 0.06836 0.00001 0.03907 17 R17 -0.00288 0.00131 -0.00007 0.04292 18 R18 0.04571 -0.09371 -0.00006 0.04999 19 R19 -0.01003 0.00287 0.00006 0.05295 20 R20 0.02143 0.00008 0.00008 0.05625 21 R21 0.00700 -0.00058 -0.00015 0.06129 22 R22 0.00374 -0.01577 0.00004 0.06507 23 R23 -0.00145 0.00067 0.00000 0.06741 24 R24 -0.00281 -0.00049 0.00006 0.07140 25 R25 -0.00246 -0.00180 0.00007 0.07479 26 R26 -0.00771 -0.01128 -0.00010 0.07585 27 R27 0.25982 0.04411 0.00002 0.08260 28 A1 0.01202 -0.02368 -0.00016 0.09197 29 A2 0.00019 -0.00159 0.00018 0.10047 30 A3 0.00342 -0.00476 -0.00004 0.10258 31 A4 -0.00368 0.00642 -0.00006 0.10870 32 A5 -0.00742 0.01877 0.00010 0.11778 33 A6 0.07218 -0.03120 -0.00006 0.13777 34 A7 -0.02256 0.03115 -0.00018 0.13945 35 A8 -0.00063 -0.02264 -0.00003 0.14913 36 A9 -0.05269 0.02290 -0.00001 0.15935 37 A10 0.09193 -0.08674 0.00003 0.18462 38 A11 -0.01149 0.01640 0.00005 0.18745 39 A12 -0.00636 0.00448 0.00015 0.21223 40 A13 -0.04925 0.01986 -0.00003 0.25038 41 A14 0.08225 0.00852 0.00060 0.26224 42 A15 -0.02703 0.01094 -0.00003 0.28401 43 A16 0.09681 -0.09886 0.00004 0.29352 44 A17 -0.00161 -0.00361 0.00002 0.30014 45 A18 0.00352 -0.00626 -0.00018 0.30926 46 A19 0.05910 0.05164 0.00013 0.31313 47 A20 -0.00193 0.00957 0.00007 0.31442 48 A21 0.05667 -0.01514 0.00019 0.31732 49 A22 -0.10532 0.00146 -0.00014 0.32306 50 A23 0.06975 -0.05751 -0.00001 0.32693 51 A24 0.06718 -0.04343 0.00031 0.32909 52 A25 0.02065 -0.06594 0.00011 0.33042 53 A26 -0.04455 0.02226 -0.00017 0.34093 54 A27 -0.01516 0.02765 0.00013 0.34383 55 A28 -0.00165 0.01477 0.00032 0.35416 56 A29 -0.01938 0.02536 0.00010 0.38353 57 A30 -0.00406 0.00990 0.00003 0.41648 58 A31 0.02701 -0.03649 -0.00018 0.43662 59 A32 -0.01280 0.01827 -0.00018 0.49187 60 A33 0.02897 -0.04899 -0.00020 0.52106 61 A34 -0.01325 0.03115 -0.00016 0.61682 62 A35 0.07910 -0.08007 0.00047 0.97055 63 A36 0.05481 -0.02058 -0.00074 1.02813 64 A37 0.02304 -0.05407 0.000001000.00000 65 A38 -0.04250 0.02247 0.000001000.00000 66 A39 -0.01712 0.01431 0.000001000.00000 67 A40 -0.00167 0.02375 0.000001000.00000 68 A41 -0.01761 0.00646 0.000001000.00000 69 A42 -0.00332 0.00530 0.000001000.00000 70 A43 0.01020 -0.01632 0.000001000.00000 71 A44 0.00483 -0.00100 0.000001000.00000 72 A45 0.00308 0.01035 0.000001000.00000 73 A46 0.00439 -0.00584 0.000001000.00000 74 A47 -0.01550 0.03067 0.000001000.00000 75 A48 0.00643 -0.02597 0.000001000.00000 76 A49 -0.00751 0.01550 0.000001000.00000 77 A50 0.00445 -0.00378 0.000001000.00000 78 A51 0.01046 -0.00784 0.000001000.00000 79 A52 0.00282 -0.01189 0.000001000.00000 80 A53 -0.06809 0.05663 0.000001000.00000 81 A54 -0.03889 0.04700 0.000001000.00000 82 A55 -0.06791 0.07932 0.000001000.00000 83 D1 -0.00155 -0.10126 0.000001000.00000 84 D2 -0.00988 -0.09225 0.000001000.00000 85 D3 0.00286 0.05057 0.000001000.00000 86 D4 0.00425 0.07781 0.000001000.00000 87 D5 0.09534 0.05891 0.000001000.00000 88 D6 0.01203 0.07169 0.000001000.00000 89 D7 0.03808 0.04034 0.000001000.00000 90 D8 0.18550 -0.07419 0.000001000.00000 91 D9 0.00154 0.08301 0.000001000.00000 92 D10 0.02758 0.05165 0.000001000.00000 93 D11 0.17501 -0.06288 0.000001000.00000 94 D12 -0.00906 -0.02302 0.000001000.00000 95 D13 0.07626 -0.00453 0.000001000.00000 96 D14 0.17625 -0.12251 0.000001000.00000 97 D15 -0.08710 0.01365 0.000001000.00000 98 D16 -0.00178 0.03213 0.000001000.00000 99 D17 0.09821 -0.08584 0.000001000.00000 100 D18 -0.18351 0.13591 0.000001000.00000 101 D19 -0.09819 0.15440 0.000001000.00000 102 D20 0.00180 0.03642 0.000001000.00000 103 D21 -0.03230 -0.01885 0.000001000.00000 104 D22 -0.01162 -0.02343 0.000001000.00000 105 D23 -0.02665 -0.01907 0.000001000.00000 106 D24 -0.01096 -0.01830 0.000001000.00000 107 D25 0.00972 -0.02287 0.000001000.00000 108 D26 -0.00531 -0.01852 0.000001000.00000 109 D27 -0.03261 -0.03144 0.000001000.00000 110 D28 -0.01193 -0.03602 0.000001000.00000 111 D29 -0.02696 -0.03166 0.000001000.00000 112 D30 -0.06847 0.11250 0.000001000.00000 113 D31 0.12530 -0.06244 0.000001000.00000 114 D32 0.00328 -0.03277 0.000001000.00000 115 D33 0.00504 0.00177 0.000001000.00000 116 D34 0.02963 0.02250 0.000001000.00000 117 D35 -0.01936 -0.04645 0.000001000.00000 118 D36 -0.01761 -0.01191 0.000001000.00000 119 D37 -0.17721 0.06278 0.000001000.00000 120 D38 -0.17546 0.09732 0.000001000.00000 121 D39 -0.15086 0.11805 0.000001000.00000 122 D40 0.01849 -0.03867 0.000001000.00000 123 D41 -0.00117 -0.03315 0.000001000.00000 124 D42 0.01203 -0.02201 0.000001000.00000 125 D43 0.03792 -0.01567 0.000001000.00000 126 D44 0.01826 -0.01015 0.000001000.00000 127 D45 0.03146 0.00099 0.000001000.00000 128 D46 0.03589 -0.02348 0.000001000.00000 129 D47 0.01624 -0.01796 0.000001000.00000 130 D48 0.02943 -0.00682 0.000001000.00000 131 D49 -0.05566 0.05926 0.000001000.00000 132 D50 -0.05127 0.05614 0.000001000.00000 133 D51 -0.05201 0.06658 0.000001000.00000 134 D52 0.03125 -0.04296 0.000001000.00000 135 D53 0.05755 -0.05467 0.000001000.00000 136 D54 0.14231 -0.12369 0.000001000.00000 137 D55 0.16861 -0.13541 0.000001000.00000 138 D56 -0.03261 0.06365 0.000001000.00000 139 D57 -0.00631 0.05193 0.000001000.00000 140 D58 -0.04598 0.04462 0.000001000.00000 141 D59 -0.04561 0.04102 0.000001000.00000 142 D60 -0.04262 0.02061 0.000001000.00000 143 D61 -0.15921 0.13362 0.000001000.00000 144 D62 -0.15884 0.13002 0.000001000.00000 145 D63 -0.15585 0.10961 0.000001000.00000 146 D64 0.01201 -0.04981 0.000001000.00000 147 D65 0.01237 -0.05341 0.000001000.00000 148 D66 0.01537 -0.07383 0.000001000.00000 149 D67 0.01409 -0.00659 0.000001000.00000 150 D68 0.03203 -0.00054 0.000001000.00000 151 D69 -0.00898 0.00042 0.000001000.00000 152 D70 0.00896 0.00647 0.000001000.00000 153 D71 -0.04395 0.05040 0.000001000.00000 154 D72 -0.14681 0.11800 0.000001000.00000 155 D73 0.02803 -0.05964 0.000001000.00000 156 D74 -0.06624 0.05240 0.000001000.00000 157 D75 -0.16910 0.12001 0.000001000.00000 158 D76 0.00575 -0.05764 0.000001000.00000 159 D77 -0.05588 0.06926 0.000001000.00000 160 D78 -0.03728 0.07394 0.000001000.00000 161 D79 -0.00127 0.00227 0.000001000.00000 162 D80 -0.01034 0.00975 0.000001000.00000 163 D81 -0.00122 -0.00344 0.000001000.00000 164 D82 0.11602 -0.09944 0.000001000.00000 165 D83 0.10695 -0.09196 0.000001000.00000 166 D84 0.11608 -0.10515 0.000001000.00000 167 D85 -0.05549 0.06969 0.000001000.00000 168 D86 -0.06455 0.07717 0.000001000.00000 169 D87 -0.05543 0.06398 0.000001000.00000 170 D88 0.03021 -0.02278 0.000001000.00000 171 D89 0.02899 -0.00708 0.000001000.00000 172 D90 0.01710 0.01387 0.000001000.00000 173 D91 0.04368 -0.03367 0.000001000.00000 174 D92 0.04246 -0.01797 0.000001000.00000 175 D93 0.03057 0.00298 0.000001000.00000 176 D94 0.03387 -0.03204 0.000001000.00000 177 D95 0.03265 -0.01634 0.000001000.00000 178 D96 0.02076 0.00461 0.000001000.00000 179 D97 0.01409 0.05142 0.000001000.00000 180 D98 0.03181 0.00672 0.000001000.00000 181 D99 0.01942 0.02209 0.000001000.00000 182 D100 -0.12222 0.03399 0.000001000.00000 RFO step: Lambda0=2.391104818D-07 Lambda=-1.43422005D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00676583 RMS(Int)= 0.00003723 Iteration 2 RMS(Cart)= 0.00004137 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66260 -0.00009 0.00000 -0.00005 -0.00005 2.66255 R2 2.66294 -0.00032 0.00000 -0.00071 -0.00071 2.66223 R3 2.30709 -0.00081 0.00000 -0.00111 -0.00111 2.30597 R4 2.30645 0.00003 0.00000 0.00014 0.00014 2.30659 R5 2.81380 -0.00003 0.00000 0.00084 0.00084 2.81464 R6 2.66146 -0.00015 0.00000 0.00008 0.00006 2.66152 R7 4.08886 0.00002 0.00000 -0.00338 -0.00339 4.08547 R8 2.06528 0.00009 0.00000 0.00049 0.00049 2.06576 R9 2.81500 -0.00024 0.00000 -0.00088 -0.00089 2.81411 R10 4.08984 0.00008 0.00000 0.00227 0.00224 4.09208 R11 2.06543 0.00000 0.00000 -0.00006 -0.00006 2.06537 R12 5.85488 -0.00023 0.00000 -0.01053 -0.01051 5.84437 R13 2.63263 -0.00032 0.00000 -0.00097 -0.00097 2.63166 R14 2.81627 0.00019 0.00000 0.00118 0.00116 2.81743 R15 2.08312 -0.00001 0.00000 0.00012 0.00012 2.08324 R16 2.64085 0.00005 0.00000 -0.00014 -0.00013 2.64072 R17 2.08011 -0.00011 0.00000 -0.00038 -0.00038 2.07972 R18 2.63254 -0.00025 0.00000 -0.00105 -0.00106 2.63149 R19 2.08040 -0.00014 0.00000 -0.00060 -0.00060 2.07980 R20 2.81593 0.00040 0.00000 0.00136 0.00137 2.81729 R21 2.08300 0.00005 0.00000 0.00006 0.00006 2.08306 R22 2.87709 0.00027 0.00000 0.00171 0.00172 2.87880 R23 2.12087 0.00016 0.00000 0.00051 0.00051 2.12138 R24 2.12757 0.00018 0.00000 0.00091 0.00091 2.12848 R25 2.12775 0.00011 0.00000 0.00043 0.00043 2.12818 R26 2.12086 0.00012 0.00000 0.00078 0.00079 2.12165 R27 4.19959 0.00009 0.00000 -0.01435 -0.01433 4.18526 A1 1.88445 -0.00005 0.00000 -0.00029 -0.00030 1.88415 A2 2.02864 -0.00005 0.00000 -0.00022 -0.00022 2.02842 A3 1.90260 0.00001 0.00000 0.00012 0.00012 1.90271 A4 2.35192 0.00004 0.00000 0.00008 0.00008 2.35200 A5 1.86805 -0.00007 0.00000 -0.00060 -0.00060 1.86745 A6 1.74784 -0.00009 0.00000 0.00150 0.00151 1.74935 A7 2.10440 -0.00001 0.00000 -0.00175 -0.00174 2.10267 A8 1.87694 0.00010 0.00000 0.00001 0.00000 1.87694 A9 2.20022 0.00009 0.00000 0.00184 0.00182 2.20205 A10 1.54519 -0.00005 0.00000 -0.00046 -0.00046 1.54473 A11 1.86714 0.00000 0.00000 0.00018 0.00018 1.86732 A12 1.87753 -0.00005 0.00000 0.00042 0.00041 1.87794 A13 2.20190 0.00003 0.00000 0.00005 0.00004 2.20194 A14 1.75394 -0.00002 0.00000 -0.00376 -0.00376 1.75017 A15 2.10191 -0.00002 0.00000 0.00104 0.00104 2.10296 A16 1.54247 0.00004 0.00000 0.00056 0.00056 1.54303 A17 2.02875 -0.00012 0.00000 -0.00065 -0.00065 2.02810 A18 1.90253 0.00012 0.00000 0.00059 0.00059 1.90312 A19 1.63736 -0.00010 0.00000 -0.00681 -0.00681 1.63055 A20 2.35185 0.00000 0.00000 0.00008 0.00008 2.35193 A21 1.56913 0.00001 0.00000 0.00177 0.00177 1.57090 A22 1.52863 0.00000 0.00000 0.00231 0.00230 1.53092 A23 1.69332 -0.00010 0.00000 -0.00158 -0.00157 1.69175 A24 1.65337 -0.00001 0.00000 -0.00160 -0.00163 1.65174 A25 1.70775 0.00008 0.00000 0.00344 0.00345 1.71121 A26 2.09189 0.00006 0.00000 0.00208 0.00208 2.09397 A27 2.09434 -0.00001 0.00000 -0.00086 -0.00085 2.09348 A28 2.02989 -0.00004 0.00000 -0.00130 -0.00129 2.02860 A29 2.06302 0.00009 0.00000 0.00060 0.00058 2.06360 A30 2.10737 -0.00003 0.00000 -0.00042 -0.00041 2.10696 A31 2.10009 -0.00004 0.00000 -0.00012 -0.00011 2.09999 A32 2.06290 0.00006 0.00000 0.00041 0.00040 2.06330 A33 2.09956 0.00003 0.00000 0.00062 0.00063 2.10019 A34 2.10809 -0.00008 0.00000 -0.00072 -0.00072 2.10736 A35 1.68991 -0.00005 0.00000 -0.00187 -0.00186 1.68805 A36 1.65393 0.00001 0.00000 0.00224 0.00222 1.65615 A37 1.71073 0.00003 0.00000 -0.00102 -0.00102 1.70971 A38 2.09310 0.00001 0.00000 -0.00099 -0.00100 2.09210 A39 2.09417 0.00002 0.00000 0.00027 0.00026 2.09444 A40 2.02885 -0.00002 0.00000 0.00100 0.00101 2.02986 A41 1.98241 -0.00011 0.00000 -0.00047 -0.00052 1.98190 A42 1.92062 0.00006 0.00000 0.00163 0.00164 1.92225 A43 1.87517 0.00009 0.00000 -0.00027 -0.00025 1.87492 A44 1.91875 0.00004 0.00000 0.00026 0.00028 1.91903 A45 1.90470 -0.00005 0.00000 -0.00145 -0.00144 1.90326 A46 1.85747 -0.00002 0.00000 0.00029 0.00028 1.85776 A47 1.98176 -0.00004 0.00000 -0.00006 -0.00009 1.98166 A48 1.87558 0.00001 0.00000 0.00094 0.00096 1.87654 A49 1.92124 0.00001 0.00000 -0.00047 -0.00050 1.92074 A50 1.90439 -0.00002 0.00000 -0.00023 -0.00024 1.90415 A51 1.91874 0.00003 0.00000 -0.00041 -0.00037 1.91837 A52 1.85745 0.00002 0.00000 0.00030 0.00030 1.85774 A53 1.21450 0.00000 0.00000 0.00127 0.00126 1.21576 A54 1.74492 -0.00007 0.00000 0.00696 0.00692 1.75184 A55 1.83430 0.00006 0.00000 -0.00552 -0.00559 1.82871 D1 -3.12982 0.00006 0.00000 0.00373 0.00372 -3.12609 D2 0.00487 0.00003 0.00000 0.00135 0.00136 0.00623 D3 3.12874 0.00002 0.00000 -0.00090 -0.00090 3.12784 D4 -0.00358 -0.00006 0.00000 -0.00221 -0.00221 -0.00579 D5 -1.55265 -0.00003 0.00000 -0.00235 -0.00234 -1.55499 D6 -0.00435 0.00001 0.00000 0.00006 0.00006 -0.00429 D7 1.95087 0.00007 0.00000 0.00049 0.00047 1.95134 D8 -2.68597 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0.00000 0.00540 0.00540 3.12483 D27 -3.06159 0.00006 0.00000 0.00766 0.00764 -3.05395 D28 1.11154 0.00002 0.00000 0.00611 0.00610 1.11764 D29 -0.93754 0.00004 0.00000 0.00719 0.00718 -0.93036 D30 -2.43311 0.00007 0.00000 -0.01077 -0.01076 -2.44387 D31 1.26129 0.00006 0.00000 -0.00934 -0.00933 1.25196 D32 0.00085 0.00007 0.00000 0.00225 0.00225 0.00310 D33 -3.12903 -0.00003 0.00000 0.00061 0.00060 -3.12843 D34 1.62755 -0.00004 0.00000 -0.00417 -0.00418 1.62337 D35 -1.95718 0.00012 0.00000 0.00326 0.00326 -1.95392 D36 1.19612 0.00003 0.00000 0.00161 0.00161 1.19774 D37 2.67974 0.00009 0.00000 0.00463 0.00463 2.68438 D38 -0.45014 -0.00001 0.00000 0.00298 0.00298 -0.44716 D39 -1.97674 -0.00002 0.00000 -0.00180 -0.00180 -1.97854 D40 -1.01085 0.00006 0.00000 0.00553 0.00553 -1.00532 D41 1.09997 0.00006 0.00000 0.00463 0.00462 1.10459 D42 -3.13459 0.00005 0.00000 0.00594 0.00593 -3.12867 D43 0.93917 0.00004 0.00000 0.00430 0.00430 0.94347 D44 3.04999 0.00004 0.00000 0.00340 0.00339 3.05338 D45 -1.18457 0.00003 0.00000 0.00471 0.00470 -1.17987 D46 3.04524 0.00003 0.00000 0.00519 0.00519 3.05042 D47 -1.12714 0.00003 0.00000 0.00428 0.00427 -1.12286 D48 0.92149 0.00002 0.00000 0.00559 0.00559 0.92707 D49 1.64157 0.00009 0.00000 0.00502 0.00501 1.64659 D50 -2.61189 -0.00003 0.00000 0.00429 0.00428 -2.60761 D51 -0.25906 -0.00003 0.00000 0.00416 0.00416 -0.25490 D52 -1.14844 0.00001 0.00000 0.00044 0.00045 -1.14799 D53 1.82312 0.00005 0.00000 0.00082 0.00083 1.82395 D54 0.58965 -0.00005 0.00000 -0.00194 -0.00196 0.58769 D55 -2.72198 -0.00001 0.00000 -0.00155 -0.00157 -2.72356 D56 -2.95123 -0.00002 0.00000 -0.00243 -0.00244 -2.95367 D57 0.02032 0.00002 0.00000 -0.00205 -0.00205 0.01827 D58 1.19271 -0.00003 0.00000 0.01095 0.01095 1.20367 D59 -2.98272 -0.00007 0.00000 0.01127 0.01126 -2.97145 D60 -0.96679 -0.00004 0.00000 0.01190 0.01189 -0.95490 D61 -0.56814 0.00008 0.00000 0.01336 0.01337 -0.55477 D62 1.53962 0.00004 0.00000 0.01368 0.01368 1.55330 D63 -2.72765 0.00007 0.00000 0.01430 0.01431 -2.71334 D64 2.95847 0.00005 0.00000 0.01377 0.01377 2.97225 D65 -1.21696 0.00001 0.00000 0.01409 0.01409 -1.20287 D66 0.79897 0.00004 0.00000 0.01472 0.01471 0.81368 D67 0.00142 0.00004 0.00000 -0.00469 -0.00470 -0.00328 D68 2.97417 0.00008 0.00000 -0.00269 -0.00269 2.97148 D69 -2.97087 0.00000 0.00000 -0.00505 -0.00505 -2.97592 D70 0.00189 0.00004 0.00000 -0.00304 -0.00305 -0.00116 D71 1.14840 -0.00001 0.00000 0.00185 0.00185 1.15025 D72 -0.58854 0.00001 0.00000 0.00056 0.00058 -0.58796 D73 2.95256 -0.00001 0.00000 -0.00044 -0.00044 2.95212 D74 -1.82349 -0.00007 0.00000 -0.00030 -0.00030 -1.82379 D75 2.72275 -0.00005 0.00000 -0.00159 -0.00157 2.72118 D76 -0.01933 -0.00006 0.00000 -0.00260 -0.00259 -0.02192 D77 -1.73849 0.00002 0.00000 -0.00318 -0.00319 -1.74168 D78 1.22985 0.00008 0.00000 -0.00101 -0.00102 1.22883 D79 -1.19841 -0.00001 0.00000 0.01152 0.01152 -1.18690 D80 0.96110 0.00001 0.00000 0.01278 0.01277 0.97388 D81 2.97651 0.00007 0.00000 0.01382 0.01382 2.99033 D82 0.55902 -0.00006 0.00000 0.01049 0.01048 0.56950 D83 2.71854 -0.00004 0.00000 0.01175 0.01173 2.73027 D84 -1.54925 0.00001 0.00000 0.01279 0.01279 -1.53646 D85 -2.96763 -0.00004 0.00000 0.01132 0.01132 -2.95631 D86 -0.80812 -0.00002 0.00000 0.01258 0.01257 -0.79554 D87 1.20728 0.00004 0.00000 0.01362 0.01363 1.22091 D88 0.00618 -0.00001 0.00000 -0.01638 -0.01638 -0.01020 D89 -2.08528 0.00002 0.00000 -0.01737 -0.01737 -2.10265 D90 2.16705 -0.00001 0.00000 -0.01736 -0.01739 2.14966 D91 -2.15435 -0.00004 0.00000 -0.01838 -0.01837 -2.17272 D92 2.03737 -0.00001 0.00000 -0.01937 -0.01937 2.01801 D93 0.00652 -0.00004 0.00000 -0.01936 -0.01938 -0.01286 D94 2.09777 -0.00001 0.00000 -0.01805 -0.01805 2.07972 D95 0.00630 0.00002 0.00000 -0.01904 -0.01904 -0.01273 D96 -2.02455 -0.00001 0.00000 -0.01903 -0.01905 -2.04360 D97 0.59597 -0.00001 0.00000 -0.01272 -0.01276 0.58321 D98 -1.59975 0.00002 0.00000 -0.01201 -0.01202 -1.61177 D99 2.62330 0.00001 0.00000 -0.01169 -0.01171 2.61159 D100 0.34121 0.00003 0.00000 0.01782 0.01783 0.35904 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.032731 0.001800 NO RMS Displacement 0.006763 0.001200 NO Predicted change in Energy=-7.099157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.047417 -7.135286 0.515482 2 8 0 -3.140370 -6.970965 -0.248956 3 8 0 1.019322 -6.779114 1.287755 4 6 0 -0.039717 -6.261882 0.970320 5 6 0 -0.554121 -4.864657 0.930434 6 6 0 -1.873603 -4.925510 0.441668 7 6 0 -2.175117 -6.360236 0.180405 8 6 0 -0.662270 -4.434762 3.046435 9 6 0 -1.447563 -5.529055 3.400299 10 6 0 -2.756496 -5.588148 2.914550 11 6 0 -3.206356 -4.547486 2.105991 12 6 0 -2.720563 -3.158396 2.344856 13 6 0 -1.290226 -3.094728 2.865263 14 1 0 0.419105 -4.441158 3.260633 15 1 0 -1.004030 -6.398244 3.909200 16 1 0 -3.353612 -6.504639 3.036128 17 1 0 -4.160490 -4.644585 1.562593 18 1 0 -2.814221 -2.549490 1.406418 19 1 0 -1.285057 -2.579747 3.866792 20 1 0 -0.661906 -2.464578 2.180687 21 1 0 -3.408373 -2.685950 3.101404 22 1 0 0.135181 -4.022950 0.823771 23 1 0 -2.392742 -4.139803 -0.113032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234238 0.000000 3 O 2.234876 4.438617 0.000000 4 C 1.408961 3.406388 1.220596 0.000000 5 C 2.360356 3.537821 2.503706 1.489443 0.000000 6 C 2.360327 2.503107 3.538464 2.329915 1.408413 7 C 1.408789 1.220267 3.406776 2.278942 2.329577 8 C 3.721141 4.840755 3.378859 2.834818 2.161935 9 C 3.325998 4.273378 3.480088 2.902389 2.709224 10 C 3.327178 3.473803 4.280381 3.408055 3.051329 11 C 3.726586 3.379848 4.848301 3.775779 2.918370 12 C 4.686329 4.630310 5.311666 4.325264 3.099256 13 C 4.680441 5.305337 4.625715 3.896851 2.723612 14 H 4.116414 5.602410 3.117458 2.961602 2.560537 15 H 3.473101 4.709800 3.333315 3.096047 3.380437 16 H 3.474177 3.324862 4.717488 3.912594 3.867898 17 H 4.122045 3.119999 5.609117 4.466230 3.667963 18 H 4.994485 4.732449 5.709627 4.655095 3.270261 19 H 5.660449 6.297965 5.440246 4.847530 3.791738 20 H 4.973634 5.688011 4.715832 4.033811 2.708345 21 H 5.661951 5.445924 6.296649 5.355059 4.196025 22 H 3.343683 4.535501 2.931454 2.250530 1.093154 23 H 3.343329 2.931365 4.535454 3.348672 2.234897 6 7 8 9 10 6 C 0.000000 7 C 1.489164 0.000000 8 C 2.914271 3.769654 0.000000 9 C 3.049472 3.404103 1.392617 0.000000 10 C 2.708087 2.899943 2.394469 1.397409 0.000000 11 C 2.165434 2.838556 2.714686 2.394173 1.392522 12 C 2.731695 3.903093 2.521486 2.890417 2.495904 13 C 3.092879 4.319148 1.490920 2.497391 2.893012 14 H 3.665743 4.461015 1.102403 2.165057 3.394084 15 H 3.866379 3.908555 2.171734 1.100541 2.171802 16 H 3.378653 3.092710 3.395264 2.171959 1.100583 17 H 2.562273 2.965739 3.805701 3.394028 2.165479 18 H 2.731478 4.053807 3.297696 3.836811 3.392821 19 H 4.192907 5.354788 2.121775 2.990392 3.481721 20 H 3.247859 4.633259 2.152009 3.390535 3.831782 21 H 3.800703 4.853198 3.256140 3.466606 2.980371 22 H 2.235135 3.348777 2.397029 3.378154 3.896537 23 H 1.092947 2.250287 3.614383 3.894468 3.375837 11 12 13 14 15 11 C 0.000000 12 C 1.490846 0.000000 13 C 2.521618 1.523398 0.000000 14 H 3.806373 3.513067 2.211561 0.000000 15 H 3.395159 3.986260 3.476338 2.505223 0.000000 16 H 2.171931 3.475046 3.989266 4.306013 2.508806 17 H 1.102307 2.212257 3.512466 4.888498 4.306405 18 H 2.152943 1.122588 2.179007 4.179822 4.934938 19 H 3.265549 2.170669 1.126185 2.595467 3.829060 20 H 3.289121 2.178625 1.122729 2.498347 4.310283 21 H 2.120607 1.126345 2.170117 4.213750 4.496056 22 H 3.617333 3.349093 2.657267 2.488736 4.057055 23 H 2.398383 2.666803 3.343346 4.402149 4.817409 16 17 18 19 20 16 H 0.000000 17 H 2.506424 0.000000 18 H 4.311623 2.495246 0.000000 19 H 4.513723 4.223861 2.897015 0.000000 20 H 4.929417 4.168280 2.288921 1.801258 0.000000 21 H 3.819639 2.601897 1.801282 2.259550 2.905135 22 H 4.819229 4.402848 3.348063 3.655117 2.214744 23 H 4.053755 2.487460 2.239524 4.415851 3.326157 21 22 23 21 H 0.000000 22 H 4.419497 0.000000 23 H 3.671212 2.698453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.160353 0.003821 0.216246 2 8 0 -1.947339 2.222168 0.056932 3 8 0 -1.957696 -2.216435 0.061114 4 6 0 -1.472501 -1.137816 -0.240586 5 6 0 -0.280165 -0.705837 -1.021720 6 6 0 -0.277634 0.702572 -1.024019 7 6 0 -1.467678 1.141119 -0.243583 8 6 0 1.301592 -1.358103 0.299854 9 6 0 0.852562 -0.695249 1.439319 10 6 0 0.855549 0.702152 1.435581 11 6 0 1.311174 1.356559 0.293971 12 6 0 2.406499 0.755231 -0.519227 13 6 0 2.396534 -0.768132 -0.522262 14 1 0 1.148292 -2.445146 0.199207 15 1 0 0.358977 -1.247612 2.253235 16 1 0 0.363436 1.261179 2.245887 17 1 0 1.162172 2.443312 0.185124 18 1 0 2.362073 1.140696 -1.572624 19 1 0 3.373154 -1.143866 -0.105932 20 1 0 2.333526 -1.148043 -1.576880 21 1 0 3.382984 1.115598 -0.088802 22 1 0 0.139247 -1.352987 -1.796495 23 1 0 0.143657 1.345459 -1.801028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576553 0.8558348 0.6497369 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4463044018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000960 0.000366 0.000429 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514963793680E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000166768 0.000024106 0.000230943 2 8 -0.000554603 -0.000305364 -0.000286920 3 8 -0.000132598 0.000074171 0.000000227 4 6 0.000096512 0.000014335 -0.000008235 5 6 -0.000173782 -0.000159953 -0.000344044 6 6 0.000454488 0.000156487 -0.000106705 7 6 0.000178638 0.000309821 0.000249813 8 6 0.000026630 0.000486716 0.000333292 9 6 0.000083403 -0.000097024 -0.000048594 10 6 -0.000080257 -0.000084869 0.000050267 11 6 -0.000013115 0.000367972 0.000036829 12 6 0.000143585 -0.000125249 0.000000007 13 6 -0.000148258 -0.000113817 -0.000150410 14 1 0.000004565 0.000028970 -0.000030374 15 1 0.000018015 -0.000082386 -0.000000518 16 1 0.000030180 -0.000067353 -0.000043629 17 1 -0.000009018 0.000054705 0.000029319 18 1 0.000046720 -0.000177375 0.000096176 19 1 -0.000032187 -0.000113452 -0.000101901 20 1 -0.000095741 -0.000001122 0.000194453 21 1 0.000048216 -0.000067283 -0.000124828 22 1 -0.000043678 -0.000141854 -0.000063239 23 1 -0.000014482 0.000019817 0.000088071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554603 RMS 0.000170676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692486 RMS 0.000084503 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 35 36 37 40 41 42 43 46 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06353 0.00061 0.00452 0.00560 0.00963 Eigenvalues --- 0.01119 0.01846 0.01957 0.02100 0.02534 Eigenvalues --- 0.03020 0.03082 0.03202 0.03300 0.03598 Eigenvalues --- 0.03883 0.04246 0.04998 0.05288 0.05631 Eigenvalues --- 0.06042 0.06485 0.06734 0.07143 0.07477 Eigenvalues --- 0.07517 0.08237 0.09125 0.09828 0.10252 Eigenvalues --- 0.10858 0.11761 0.13738 0.13787 0.14896 Eigenvalues --- 0.15928 0.18456 0.18717 0.21145 0.25037 Eigenvalues --- 0.26231 0.28418 0.29353 0.29988 0.30916 Eigenvalues --- 0.31311 0.31441 0.31736 0.32305 0.32691 Eigenvalues --- 0.32903 0.33040 0.34093 0.34382 0.35436 Eigenvalues --- 0.38406 0.41646 0.43639 0.49172 0.52087 Eigenvalues --- 0.61674 0.97069 1.028031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D19 R6 D61 1 0.49411 0.47400 0.15239 -0.14931 0.14023 D18 D55 D62 D54 D75 1 0.13819 -0.13761 0.13629 -0.12671 0.12264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00269 -0.01882 0.00018 -0.06353 2 R2 0.00267 -0.01382 0.00001 0.00061 3 R3 0.00031 -0.01032 0.00008 0.00452 4 R4 0.00024 -0.01836 -0.00020 0.00560 5 R5 0.00531 -0.01949 0.00004 0.00963 6 R6 0.06877 -0.14931 0.00002 0.01119 7 R7 -0.17057 0.49411 -0.00003 0.01846 8 R8 0.01242 -0.00712 0.00000 0.01957 9 R9 0.01102 -0.01550 0.00005 0.02100 10 R10 -0.18270 0.47400 -0.00002 0.02534 11 R11 0.01222 -0.01178 -0.00001 0.03020 12 R12 0.43892 0.07166 0.00003 0.03082 13 R13 0.04834 -0.10997 0.00003 0.03202 14 R14 0.01447 -0.01652 -0.00001 0.03300 15 R15 0.00689 -0.00575 -0.00002 0.03598 16 R16 -0.03694 0.06911 0.00004 0.03883 17 R17 -0.00279 0.00135 0.00006 0.04246 18 R18 0.04536 -0.09370 0.00002 0.04998 19 R19 -0.01000 0.00214 0.00005 0.05288 20 R20 0.02076 -0.00090 0.00002 0.05631 21 R21 0.00692 -0.00056 -0.00004 0.06042 22 R22 0.00335 -0.01526 0.00006 0.06485 23 R23 -0.00152 0.00012 -0.00008 0.06734 24 R24 -0.00292 -0.00053 0.00009 0.07143 25 R25 -0.00249 -0.00182 -0.00006 0.07477 26 R26 -0.00814 -0.01128 -0.00006 0.07517 27 R27 0.26275 0.05150 -0.00006 0.08237 28 A1 0.01204 -0.02350 0.00009 0.09125 29 A2 0.00016 -0.00178 0.00003 0.09828 30 A3 0.00343 -0.00511 -0.00002 0.10252 31 A4 -0.00368 0.00699 -0.00007 0.10858 32 A5 -0.00740 0.01929 0.00005 0.11761 33 A6 0.07176 -0.03184 -0.00006 0.13738 34 A7 -0.02242 0.02996 -0.00001 0.13787 35 A8 -0.00079 -0.02336 0.00000 0.14896 36 A9 -0.05244 0.02421 -0.00004 0.15928 37 A10 0.09141 -0.08654 0.00001 0.18456 38 A11 -0.01130 0.01652 0.00000 0.18717 39 A12 -0.00668 0.00576 0.00009 0.21145 40 A13 -0.04881 0.01891 0.00001 0.25037 41 A14 0.08251 0.00423 -0.00037 0.26231 42 A15 -0.02685 0.01139 -0.00005 0.28418 43 A16 0.09626 -0.09605 -0.00011 0.29353 44 A17 -0.00145 -0.00327 -0.00002 0.29988 45 A18 0.00329 -0.00660 0.00008 0.30916 46 A19 0.06005 0.04861 -0.00006 0.31311 47 A20 -0.00186 0.00966 -0.00006 0.31441 48 A21 0.05625 -0.02229 -0.00021 0.31736 49 A22 -0.10539 0.00649 0.00020 0.32305 50 A23 0.06974 -0.06183 0.00002 0.32691 51 A24 0.06728 -0.04372 -0.00030 0.32903 52 A25 0.01932 -0.06356 -0.00008 0.33040 53 A26 -0.04440 0.02332 0.00011 0.34093 54 A27 -0.01505 0.02774 -0.00007 0.34382 55 A28 -0.00151 0.01457 -0.00034 0.35436 56 A29 -0.01925 0.02513 -0.00032 0.38406 57 A30 -0.00402 0.01037 -0.00010 0.41646 58 A31 0.02673 -0.03660 0.00005 0.43639 59 A32 -0.01281 0.01874 0.00001 0.49172 60 A33 0.02852 -0.04798 -0.00015 0.52087 61 A34 -0.01297 0.02944 -0.00014 0.61674 62 A35 0.07937 -0.08263 -0.00050 0.97069 63 A36 0.05426 -0.01713 0.00050 1.02803 64 A37 0.02246 -0.05430 0.000001000.00000 65 A38 -0.04219 0.02243 0.000001000.00000 66 A39 -0.01684 0.01441 0.000001000.00000 67 A40 -0.00179 0.02333 0.000001000.00000 68 A41 -0.01756 0.00676 0.000001000.00000 69 A42 -0.00343 0.00514 0.000001000.00000 70 A43 0.01017 -0.01710 0.000001000.00000 71 A44 0.00478 -0.00031 0.000001000.00000 72 A45 0.00334 0.00976 0.000001000.00000 73 A46 0.00427 -0.00532 0.000001000.00000 74 A47 -0.01495 0.03056 0.000001000.00000 75 A48 0.00602 -0.02604 0.000001000.00000 76 A49 -0.00734 0.01578 0.000001000.00000 77 A50 0.00441 -0.00398 0.000001000.00000 78 A51 0.01013 -0.00765 0.000001000.00000 79 A52 0.00285 -0.01197 0.000001000.00000 80 A53 -0.06757 0.06188 0.000001000.00000 81 A54 -0.03931 0.04855 0.000001000.00000 82 A55 -0.06565 0.07564 0.000001000.00000 83 D1 -0.00209 -0.09861 0.000001000.00000 84 D2 -0.01005 -0.08968 0.000001000.00000 85 D3 0.00289 0.05415 0.000001000.00000 86 D4 0.00447 0.07627 0.000001000.00000 87 D5 0.09528 0.05302 0.000001000.00000 88 D6 0.01206 0.06907 0.000001000.00000 89 D7 0.03775 0.03686 0.000001000.00000 90 D8 0.18407 -0.07790 0.000001000.00000 91 D9 0.00205 0.08027 0.000001000.00000 92 D10 0.02774 0.04805 0.000001000.00000 93 D11 0.17406 -0.06671 0.000001000.00000 94 D12 -0.00894 -0.02145 0.000001000.00000 95 D13 0.07662 -0.00725 0.000001000.00000 96 D14 0.17581 -0.12094 0.000001000.00000 97 D15 -0.08643 0.01602 0.000001000.00000 98 D16 -0.00088 0.03021 0.000001000.00000 99 D17 0.09831 -0.08348 0.000001000.00000 100 D18 -0.18226 0.13819 0.000001000.00000 101 D19 -0.09671 0.15239 0.000001000.00000 102 D20 0.00248 0.03870 0.000001000.00000 103 D21 -0.03292 -0.01555 0.000001000.00000 104 D22 -0.01209 -0.02067 0.000001000.00000 105 D23 -0.02725 -0.01634 0.000001000.00000 106 D24 -0.01175 -0.01497 0.000001000.00000 107 D25 0.00908 -0.02008 0.000001000.00000 108 D26 -0.00608 -0.01576 0.000001000.00000 109 D27 -0.03337 -0.02680 0.000001000.00000 110 D28 -0.01254 -0.03192 0.000001000.00000 111 D29 -0.02770 -0.02759 0.000001000.00000 112 D30 -0.06601 0.11174 0.000001000.00000 113 D31 0.12635 -0.06440 0.000001000.00000 114 D32 0.00305 -0.03281 0.000001000.00000 115 D33 0.00504 -0.00475 0.000001000.00000 116 D34 0.03030 0.02100 0.000001000.00000 117 D35 -0.01933 -0.04611 0.000001000.00000 118 D36 -0.01735 -0.01804 0.000001000.00000 119 D37 -0.17690 0.06232 0.000001000.00000 120 D38 -0.17492 0.09038 0.000001000.00000 121 D39 -0.14965 0.11614 0.000001000.00000 122 D40 0.01765 -0.03784 0.000001000.00000 123 D41 -0.00170 -0.03223 0.000001000.00000 124 D42 0.01122 -0.02098 0.000001000.00000 125 D43 0.03720 -0.01613 0.000001000.00000 126 D44 0.01785 -0.01051 0.000001000.00000 127 D45 0.03077 0.00073 0.000001000.00000 128 D46 0.03478 -0.02287 0.000001000.00000 129 D47 0.01543 -0.01725 0.000001000.00000 130 D48 0.02835 -0.00601 0.000001000.00000 131 D49 -0.05566 0.06065 0.000001000.00000 132 D50 -0.05158 0.05733 0.000001000.00000 133 D51 -0.05244 0.06800 0.000001000.00000 134 D52 0.03080 -0.04304 0.000001000.00000 135 D53 0.05642 -0.05394 0.000001000.00000 136 D54 0.14231 -0.12671 0.000001000.00000 137 D55 0.16794 -0.13761 0.000001000.00000 138 D56 -0.03147 0.06333 0.000001000.00000 139 D57 -0.00584 0.05243 0.000001000.00000 140 D58 -0.04732 0.04601 0.000001000.00000 141 D59 -0.04696 0.04207 0.000001000.00000 142 D60 -0.04408 0.02167 0.000001000.00000 143 D61 -0.16095 0.14023 0.000001000.00000 144 D62 -0.16059 0.13629 0.000001000.00000 145 D63 -0.15771 0.11589 0.000001000.00000 146 D64 0.00914 -0.04582 0.000001000.00000 147 D65 0.00950 -0.04977 0.000001000.00000 148 D66 0.01238 -0.07016 0.000001000.00000 149 D67 0.01498 -0.00780 0.000001000.00000 150 D68 0.03207 -0.00346 0.000001000.00000 151 D69 -0.00746 -0.00165 0.000001000.00000 152 D70 0.00963 0.00270 0.000001000.00000 153 D71 -0.04407 0.05428 0.000001000.00000 154 D72 -0.14640 0.11929 0.000001000.00000 155 D73 0.02745 -0.05755 0.000001000.00000 156 D74 -0.06536 0.05763 0.000001000.00000 157 D75 -0.16769 0.12264 0.000001000.00000 158 D76 0.00616 -0.05420 0.000001000.00000 159 D77 -0.05479 0.06911 0.000001000.00000 160 D78 -0.03711 0.07228 0.000001000.00000 161 D79 -0.00337 0.00558 0.000001000.00000 162 D80 -0.01260 0.01409 0.000001000.00000 163 D81 -0.00367 0.00095 0.000001000.00000 164 D82 0.11380 -0.09697 0.000001000.00000 165 D83 0.10458 -0.08846 0.000001000.00000 166 D84 0.11351 -0.10160 0.000001000.00000 167 D85 -0.05673 0.07157 0.000001000.00000 168 D86 -0.06596 0.08008 0.000001000.00000 169 D87 -0.05703 0.06694 0.000001000.00000 170 D88 0.03298 -0.02911 0.000001000.00000 171 D89 0.03196 -0.01312 0.000001000.00000 172 D90 0.02026 0.00793 0.000001000.00000 173 D91 0.04663 -0.04056 0.000001000.00000 174 D92 0.04561 -0.02456 0.000001000.00000 175 D93 0.03390 -0.00352 0.000001000.00000 176 D94 0.03686 -0.03960 0.000001000.00000 177 D95 0.03584 -0.02360 0.000001000.00000 178 D96 0.02413 -0.00256 0.000001000.00000 179 D97 0.01689 0.04969 0.000001000.00000 180 D98 0.03402 0.00484 0.000001000.00000 181 D99 0.02184 0.02039 0.000001000.00000 182 D100 -0.12495 0.03928 0.000001000.00000 RFO step: Lambda0=5.223505328D-07 Lambda=-1.25224036D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334240 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 -0.00004 0.00000 0.00019 0.00019 2.66274 R2 2.66223 0.00018 0.00000 0.00045 0.00045 2.66268 R3 2.30597 0.00069 0.00000 0.00084 0.00084 2.30681 R4 2.30659 -0.00015 0.00000 -0.00011 -0.00011 2.30648 R5 2.81464 -0.00012 0.00000 -0.00045 -0.00045 2.81419 R6 2.66152 -0.00025 0.00000 -0.00012 -0.00012 2.66139 R7 4.08547 0.00017 0.00000 0.00485 0.00485 4.09031 R8 2.06576 -0.00012 0.00000 -0.00052 -0.00052 2.06524 R9 2.81411 0.00006 0.00000 0.00061 0.00061 2.81473 R10 4.09208 0.00005 0.00000 -0.00415 -0.00415 4.08792 R11 2.06537 -0.00002 0.00000 0.00006 0.00006 2.06543 R12 5.84437 -0.00006 0.00000 -0.01326 -0.01325 5.83112 R13 2.63166 0.00012 0.00000 0.00056 0.00057 2.63223 R14 2.81743 -0.00021 0.00000 -0.00114 -0.00114 2.81629 R15 2.08324 0.00000 0.00000 -0.00003 -0.00003 2.08321 R16 2.64072 0.00008 0.00000 0.00032 0.00032 2.64104 R17 2.07972 0.00007 0.00000 0.00026 0.00026 2.07998 R18 2.63149 0.00012 0.00000 0.00084 0.00084 2.63232 R19 2.07980 0.00002 0.00000 0.00015 0.00015 2.07995 R20 2.81729 -0.00035 0.00000 -0.00153 -0.00153 2.81576 R21 2.08306 -0.00001 0.00000 -0.00004 -0.00004 2.08302 R22 2.87880 -0.00026 0.00000 -0.00081 -0.00081 2.87800 R23 2.12138 -0.00018 0.00000 -0.00066 -0.00066 2.12072 R24 2.12848 -0.00014 0.00000 -0.00057 -0.00057 2.12791 R25 2.12818 -0.00014 0.00000 -0.00026 -0.00026 2.12792 R26 2.12165 -0.00013 0.00000 -0.00051 -0.00051 2.12114 R27 4.18526 0.00008 0.00000 0.02405 0.02405 4.20931 A1 1.88415 0.00001 0.00000 0.00031 0.00031 1.88446 A2 2.02842 0.00003 0.00000 0.00000 0.00000 2.02842 A3 1.90271 -0.00001 0.00000 -0.00012 -0.00012 1.90259 A4 2.35200 -0.00001 0.00000 0.00013 0.00013 2.35214 A5 1.86745 0.00008 0.00000 0.00026 0.00026 1.86771 A6 1.74935 -0.00005 0.00000 0.00020 0.00020 1.74955 A7 2.10267 0.00000 0.00000 -0.00025 -0.00025 2.10242 A8 1.87694 0.00000 0.00000 -0.00105 -0.00105 1.87589 A9 2.20205 -0.00006 0.00000 -0.00017 -0.00017 2.20187 A10 1.54473 0.00001 0.00000 0.00106 0.00107 1.54579 A11 1.86732 0.00007 0.00000 0.00014 0.00013 1.86746 A12 1.87794 0.00003 0.00000 0.00084 0.00084 1.87878 A13 2.20194 -0.00005 0.00000 -0.00038 -0.00038 2.20155 A14 1.75017 -0.00009 0.00000 -0.00303 -0.00303 1.74715 A15 2.10296 0.00001 0.00000 0.00035 0.00035 2.10331 A16 1.54303 0.00001 0.00000 0.00164 0.00164 1.54467 A17 2.02810 0.00011 0.00000 0.00077 0.00077 2.02887 A18 1.90312 -0.00014 0.00000 -0.00059 -0.00059 1.90253 A19 1.63055 -0.00007 0.00000 -0.00573 -0.00573 1.62482 A20 2.35193 0.00004 0.00000 -0.00017 -0.00018 2.35175 A21 1.57090 -0.00003 0.00000 0.00226 0.00227 1.57317 A22 1.53092 0.00009 0.00000 0.00241 0.00241 1.53333 A23 1.69175 -0.00004 0.00000 -0.00267 -0.00267 1.68908 A24 1.65174 -0.00003 0.00000 0.00220 0.00220 1.65394 A25 1.71121 0.00002 0.00000 -0.00139 -0.00139 1.70982 A26 2.09397 0.00000 0.00000 -0.00011 -0.00011 2.09386 A27 2.09348 -0.00001 0.00000 0.00072 0.00072 2.09420 A28 2.02860 0.00004 0.00000 0.00014 0.00014 2.02874 A29 2.06360 -0.00005 0.00000 -0.00050 -0.00050 2.06310 A30 2.10696 0.00005 0.00000 0.00033 0.00033 2.10729 A31 2.09999 0.00000 0.00000 0.00002 0.00002 2.10001 A32 2.06330 -0.00007 0.00000 -0.00025 -0.00025 2.06305 A33 2.10019 0.00002 0.00000 -0.00032 -0.00032 2.09987 A34 2.10736 0.00005 0.00000 -0.00006 -0.00007 2.10730 A35 1.68805 0.00001 0.00000 0.00101 0.00101 1.68906 A36 1.65615 -0.00003 0.00000 0.00096 0.00096 1.65711 A37 1.70971 0.00001 0.00000 -0.00033 -0.00032 1.70939 A38 2.09210 0.00001 0.00000 -0.00021 -0.00021 2.09189 A39 2.09444 0.00001 0.00000 -0.00003 -0.00003 2.09441 A40 2.02986 -0.00001 0.00000 -0.00040 -0.00040 2.02946 A41 1.98190 0.00011 0.00000 0.00010 0.00010 1.98200 A42 1.92225 -0.00006 0.00000 -0.00042 -0.00042 1.92183 A43 1.87492 -0.00007 0.00000 -0.00036 -0.00036 1.87456 A44 1.91903 -0.00003 0.00000 0.00020 0.00020 1.91923 A45 1.90326 0.00000 0.00000 0.00028 0.00028 1.90354 A46 1.85776 0.00004 0.00000 0.00020 0.00020 1.85796 A47 1.98166 0.00004 0.00000 0.00034 0.00034 1.98200 A48 1.87654 -0.00004 0.00000 -0.00056 -0.00056 1.87598 A49 1.92074 0.00002 0.00000 0.00058 0.00058 1.92132 A50 1.90415 0.00000 0.00000 -0.00028 -0.00028 1.90388 A51 1.91837 -0.00005 0.00000 0.00043 0.00043 1.91879 A52 1.85774 0.00001 0.00000 -0.00060 -0.00060 1.85714 A53 1.21576 -0.00001 0.00000 0.00351 0.00350 1.21927 A54 1.75184 0.00002 0.00000 -0.00316 -0.00316 1.74868 A55 1.82871 -0.00006 0.00000 -0.00455 -0.00454 1.82417 D1 -3.12609 -0.00001 0.00000 -0.00064 -0.00064 -3.12673 D2 0.00623 0.00002 0.00000 0.00070 0.00070 0.00693 D3 3.12784 -0.00003 0.00000 -0.00227 -0.00227 3.12557 D4 -0.00579 -0.00002 0.00000 -0.00196 -0.00196 -0.00775 D5 -1.55499 -0.00008 0.00000 -0.00252 -0.00251 -1.55750 D6 -0.00429 -0.00001 0.00000 0.00088 0.00088 -0.00341 D7 1.95134 -0.00001 0.00000 -0.00010 -0.00010 1.95124 D8 -2.68551 -0.00004 0.00000 0.00122 0.00122 -2.68429 D9 3.12559 0.00003 0.00000 0.00258 0.00258 3.12817 D10 -1.20196 0.00003 0.00000 0.00160 0.00159 -1.20037 D11 0.44437 0.00000 0.00000 0.00292 0.00292 0.44729 D12 0.00070 0.00000 0.00000 -0.00201 -0.00201 -0.00131 D13 1.86847 -0.00006 0.00000 -0.00503 -0.00503 1.86345 D14 -2.64690 -0.00005 0.00000 -0.00236 -0.00236 -2.64926 D15 -1.86577 0.00002 0.00000 -0.00191 -0.00191 -1.86768 D16 0.00200 -0.00004 0.00000 -0.00493 -0.00492 -0.00292 D17 1.76981 -0.00002 0.00000 -0.00226 -0.00226 1.76755 D18 2.64811 0.00005 0.00000 -0.00239 -0.00239 2.64572 D19 -1.76730 -0.00002 0.00000 -0.00540 -0.00540 -1.77271 D20 0.00051 0.00000 0.00000 -0.00274 -0.00274 -0.00223 D21 -0.94703 0.00003 0.00000 0.00526 0.00526 -0.94177 D22 -3.05862 0.00005 0.00000 0.00540 0.00540 -3.05322 D23 1.17656 0.00001 0.00000 0.00504 0.00505 1.18160 D24 1.00124 0.00010 0.00000 0.00530 0.00529 1.00653 D25 -1.11035 0.00011 0.00000 0.00544 0.00544 -1.10491 D26 3.12483 0.00008 0.00000 0.00508 0.00508 3.12991 D27 -3.05395 0.00004 0.00000 0.00529 0.00529 -3.04866 D28 1.11764 0.00005 0.00000 0.00543 0.00543 1.12308 D29 -0.93036 0.00002 0.00000 0.00508 0.00508 -0.92529 D30 -2.44387 0.00009 0.00000 -0.00030 -0.00030 -2.44417 D31 1.25196 0.00002 0.00000 0.00000 0.00000 1.25196 D32 0.00310 0.00002 0.00000 0.00252 0.00252 0.00562 D33 -3.12843 0.00002 0.00000 0.00291 0.00291 -3.12553 D34 1.62337 -0.00002 0.00000 -0.00270 -0.00270 1.62067 D35 -1.95392 0.00000 0.00000 0.00278 0.00278 -1.95114 D36 1.19774 0.00000 0.00000 0.00317 0.00317 1.20090 D37 2.68438 0.00004 0.00000 0.00260 0.00260 2.68697 D38 -0.44716 0.00004 0.00000 0.00298 0.00298 -0.44417 D39 -1.97854 0.00000 0.00000 -0.00262 -0.00262 -1.98116 D40 -1.00532 -0.00004 0.00000 0.00365 0.00365 -1.00167 D41 1.10459 -0.00003 0.00000 0.00378 0.00379 1.10837 D42 -3.12867 -0.00005 0.00000 0.00351 0.00352 -3.12515 D43 0.94347 0.00000 0.00000 0.00282 0.00281 0.94629 D44 3.05338 0.00001 0.00000 0.00295 0.00295 3.05633 D45 -1.17987 -0.00001 0.00000 0.00268 0.00268 -1.17720 D46 3.05042 0.00000 0.00000 0.00326 0.00326 3.05368 D47 -1.12286 0.00001 0.00000 0.00340 0.00340 -1.11946 D48 0.92707 -0.00001 0.00000 0.00313 0.00313 0.93020 D49 1.64659 -0.00007 0.00000 0.00334 0.00334 1.64993 D50 -2.60761 0.00003 0.00000 0.00409 0.00409 -2.60352 D51 -0.25490 0.00006 0.00000 0.00369 0.00370 -0.25120 D52 -1.14799 -0.00003 0.00000 -0.00116 -0.00116 -1.14915 D53 1.82395 0.00000 0.00000 -0.00213 -0.00213 1.82182 D54 0.58769 -0.00008 0.00000 -0.00022 -0.00022 0.58747 D55 -2.72356 -0.00006 0.00000 -0.00119 -0.00119 -2.72475 D56 -2.95367 -0.00002 0.00000 0.00196 0.00196 -2.95171 D57 0.01827 0.00000 0.00000 0.00099 0.00099 0.01926 D58 1.20367 -0.00004 0.00000 -0.00264 -0.00264 1.20102 D59 -2.97145 -0.00004 0.00000 -0.00317 -0.00317 -2.97462 D60 -0.95490 -0.00003 0.00000 -0.00389 -0.00389 -0.95880 D61 -0.55477 0.00002 0.00000 -0.00082 -0.00082 -0.55559 D62 1.55330 0.00003 0.00000 -0.00135 -0.00135 1.55195 D63 -2.71334 0.00004 0.00000 -0.00207 -0.00207 -2.71541 D64 2.97225 -0.00003 0.00000 -0.00305 -0.00305 2.96920 D65 -1.20287 -0.00003 0.00000 -0.00358 -0.00358 -1.20645 D66 0.81368 -0.00002 0.00000 -0.00430 -0.00430 0.80938 D67 -0.00328 0.00003 0.00000 0.00107 0.00107 -0.00221 D68 2.97148 0.00004 0.00000 -0.00313 -0.00313 2.96835 D69 -2.97592 0.00000 0.00000 0.00201 0.00201 -2.97391 D70 -0.00116 0.00001 0.00000 -0.00219 -0.00219 -0.00335 D71 1.15025 0.00001 0.00000 0.00044 0.00044 1.15070 D72 -0.58796 0.00003 0.00000 -0.00124 -0.00124 -0.58920 D73 2.95212 0.00003 0.00000 0.00068 0.00068 2.95280 D74 -1.82379 0.00000 0.00000 0.00468 0.00468 -1.81910 D75 2.72118 0.00003 0.00000 0.00300 0.00300 2.72418 D76 -0.02192 0.00002 0.00000 0.00492 0.00492 -0.01701 D77 -1.74168 -0.00003 0.00000 -0.00085 -0.00085 -1.74253 D78 1.22883 -0.00004 0.00000 -0.00517 -0.00517 1.22366 D79 -1.18690 0.00000 0.00000 -0.00119 -0.00119 -1.18808 D80 0.97388 0.00000 0.00000 -0.00118 -0.00118 0.97270 D81 2.99033 -0.00003 0.00000 -0.00136 -0.00136 2.98897 D82 0.56950 -0.00001 0.00000 0.00052 0.00052 0.57002 D83 2.73027 -0.00001 0.00000 0.00053 0.00053 2.73080 D84 -1.53646 -0.00004 0.00000 0.00035 0.00035 -1.53611 D85 -2.95631 0.00000 0.00000 -0.00125 -0.00125 -2.95756 D86 -0.79554 0.00000 0.00000 -0.00124 -0.00124 -0.79678 D87 1.22091 -0.00002 0.00000 -0.00142 -0.00142 1.21949 D88 -0.01020 0.00001 0.00000 0.00044 0.00045 -0.00975 D89 -2.10265 0.00002 0.00000 0.00114 0.00114 -2.10152 D90 2.14966 0.00003 0.00000 0.00178 0.00177 2.15144 D91 -2.17272 0.00003 0.00000 0.00077 0.00077 -2.17195 D92 2.01801 0.00004 0.00000 0.00146 0.00146 2.01947 D93 -0.01286 0.00005 0.00000 0.00210 0.00210 -0.01076 D94 2.07972 0.00000 0.00000 0.00025 0.00025 2.07997 D95 -0.01273 0.00001 0.00000 0.00094 0.00094 -0.01179 D96 -2.04360 0.00002 0.00000 0.00158 0.00158 -2.04202 D97 0.58321 0.00007 0.00000 0.00124 0.00124 0.58445 D98 -1.61177 0.00003 0.00000 0.00009 0.00009 -1.61167 D99 2.61159 0.00004 0.00000 0.00054 0.00054 2.61213 D100 0.35904 0.00001 0.00000 0.00054 0.00054 0.35957 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.011782 0.001800 NO RMS Displacement 0.003342 0.001200 NO Predicted change in Energy=-6.010659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.053150 -7.136025 0.518575 2 8 0 -3.144989 -6.966061 -0.250890 3 8 0 1.013866 -6.785088 1.292607 4 6 0 -0.042817 -6.264944 0.972326 5 6 0 -0.552813 -4.866442 0.929541 6 6 0 -1.872604 -4.923900 0.441384 7 6 0 -2.178287 -6.358141 0.180452 8 6 0 -0.661181 -4.431370 3.047095 9 6 0 -1.444302 -5.527808 3.400309 10 6 0 -2.753092 -5.588903 2.913932 11 6 0 -3.203894 -4.548626 2.104641 12 6 0 -2.721233 -3.159505 2.344607 13 6 0 -1.291972 -3.093277 2.866400 14 1 0 0.420550 -4.435569 3.259464 15 1 0 -0.999043 -6.396964 3.908056 16 1 0 -3.347377 -6.507762 3.032182 17 1 0 -4.157900 -4.646768 1.561245 18 1 0 -2.815217 -2.550846 1.406458 19 1 0 -1.289333 -2.579869 3.868593 20 1 0 -0.664389 -2.460260 2.184243 21 1 0 -3.410860 -2.689160 3.100360 22 1 0 0.139072 -4.027520 0.820511 23 1 0 -2.389675 -4.136560 -0.112994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235342 0.000000 3 O 2.234914 4.439731 0.000000 4 C 1.409059 3.407535 1.220537 0.000000 5 C 2.360136 3.538530 2.503499 1.489206 0.000000 6 C 2.360289 2.503723 3.538406 2.329897 1.408349 7 C 1.409029 1.220711 3.407200 2.279470 2.329907 8 C 3.723200 4.844653 3.379942 2.837082 2.164501 9 C 3.323215 4.276933 3.473579 2.898728 2.708662 10 C 3.319808 3.473650 4.271947 3.401831 3.049751 11 C 3.719670 3.375794 4.842589 3.770980 2.917207 12 C 4.682906 4.626666 5.310605 4.324444 3.101304 13 C 4.681147 5.305622 4.628519 3.899663 2.727983 14 H 4.120283 5.607053 3.121025 2.965185 2.561568 15 H 3.469542 4.714423 3.323104 3.090356 3.378338 16 H 3.460695 3.321078 4.703560 3.901548 3.863239 17 H 4.113762 3.112707 5.602834 4.460855 3.666601 18 H 4.991702 4.727544 5.709960 4.655018 3.272293 19 H 5.660121 6.297005 5.442821 4.849942 3.795906 20 H 4.978792 5.690826 4.723949 4.041128 2.715960 21 H 5.656768 5.439986 6.294665 5.353361 4.197790 22 H 3.342958 4.535194 2.931266 2.249932 1.092878 23 H 3.343945 2.931824 4.535913 3.348982 2.234652 6 7 8 9 10 6 C 0.000000 7 C 1.489488 0.000000 8 C 2.915452 3.772493 0.000000 9 C 3.050145 3.405241 1.392916 0.000000 10 C 2.707578 2.897247 2.394516 1.397579 0.000000 11 C 2.163236 2.833499 2.714288 2.394519 1.392965 12 C 2.730479 3.899953 2.520901 2.890315 2.495420 13 C 3.093383 4.319631 1.490315 2.497039 2.892279 14 H 3.665870 4.464365 1.102389 2.165755 3.394345 15 H 3.866632 3.909879 2.172318 1.100679 2.172081 16 H 3.375768 3.085696 3.395184 2.171985 1.100663 17 H 2.559975 2.958760 3.805416 3.394408 2.165840 18 H 2.729702 4.050218 3.296654 3.836294 3.392067 19 H 4.192905 5.354247 2.120728 2.988921 3.479691 20 H 3.250672 4.636868 2.151696 3.390713 3.831910 21 H 3.798743 4.848353 3.255590 3.466301 2.979249 22 H 2.234743 3.348376 2.400245 3.378357 3.896786 23 H 1.092978 2.250826 3.613968 3.895202 3.376929 11 12 13 14 15 11 C 0.000000 12 C 1.490035 0.000000 13 C 2.520668 1.522972 0.000000 14 H 3.805653 3.512279 2.211103 0.000000 15 H 3.395590 3.986408 3.476377 2.506588 0.000000 16 H 2.172356 3.475002 3.988844 4.306148 2.508805 17 H 1.102288 2.211249 3.511454 4.887818 4.306865 18 H 2.151662 1.122239 2.178517 4.178037 4.934480 19 H 3.263905 2.169988 1.126048 2.595835 3.828320 20 H 3.288875 2.178364 1.122457 2.497006 4.310587 21 H 2.119412 1.126043 2.169732 4.213663 4.496337 22 H 3.618835 3.355244 2.665776 2.488821 4.054936 23 H 2.398053 2.665402 3.342183 4.400028 4.817896 16 17 18 19 20 16 H 0.000000 17 H 2.506771 0.000000 18 H 4.310841 2.493922 0.000000 19 H 4.512590 4.221919 2.896769 0.000000 20 H 4.929472 4.168161 2.288934 1.800527 0.000000 21 H 3.819738 2.599841 1.800895 2.258982 2.904268 22 H 4.816473 4.404104 3.354359 3.664265 2.227469 23 H 4.053631 2.487974 2.237032 4.414417 3.326243 21 22 23 21 H 0.000000 22 H 4.426165 0.000000 23 H 3.669255 2.697755 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.158447 0.001661 0.217424 2 8 0 -1.949253 2.221454 0.057707 3 8 0 -1.953536 -2.218274 0.060136 4 6 0 -1.470504 -1.138926 -0.242186 5 6 0 -0.280106 -0.704902 -1.024688 6 6 0 -0.277809 0.703445 -1.024212 7 6 0 -1.468129 1.140542 -0.242766 8 6 0 1.306706 -1.358112 0.294559 9 6 0 0.852286 -0.701576 1.435908 10 6 0 0.850041 0.696001 1.437267 11 6 0 1.304893 1.356173 0.298130 12 6 0 2.403958 0.762492 -0.514154 13 6 0 2.400632 -0.760454 -0.522244 14 1 0 1.156635 -2.444984 0.187550 15 1 0 0.358037 -1.258838 2.246259 16 1 0 0.351261 1.249958 2.247087 17 1 0 1.152617 2.442829 0.193119 18 1 0 2.359839 1.151340 -1.565948 19 1 0 3.377462 -1.132984 -0.103903 20 1 0 2.343482 -1.137504 -1.577932 21 1 0 3.377481 1.125875 -0.080357 22 1 0 0.137500 -1.350135 -1.801645 23 1 0 0.143765 1.347612 -1.800051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576704 0.8564864 0.6499940 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4919059798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001178 0.000286 -0.000836 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515014338418E-01 A.U. after 12 cycles NFock= 11 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 8 -0.000137379 0.000029904 0.000029823 2 8 0.000353050 0.000153584 0.000146792 3 8 -0.000005730 -0.000005104 -0.000036557 4 6 -0.000155397 -0.000002170 0.000068761 5 6 -0.000257120 -0.000041496 -0.000281276 6 6 0.000336248 -0.000107636 -0.000226347 7 6 -0.000133677 0.000012383 0.000046334 8 6 0.000045304 -0.000223608 0.000286107 9 6 0.000119077 0.000118335 -0.000204575 10 6 0.000078891 -0.000032323 -0.000259946 11 6 -0.000201153 -0.000449715 0.000301696 12 6 0.000134704 0.000214003 0.000009701 13 6 -0.000018338 0.000121347 -0.000090526 14 1 -0.000025503 -0.000022264 0.000029463 15 1 -0.000020510 0.000037584 -0.000028050 16 1 -0.000012946 0.000052611 0.000070024 17 1 -0.000056879 -0.000026168 0.000002745 18 1 0.000036830 0.000039881 -0.000097169 19 1 -0.000026329 -0.000021365 0.000053790 20 1 0.000017113 0.000009859 -0.000009881 21 1 -0.000058602 0.000099699 0.000039543 22 1 -0.000004834 0.000062121 0.000113272 23 1 -0.000006821 -0.000019463 0.000036276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449715 RMS 0.000138848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407941 RMS 0.000062093 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 35 36 37 40 41 42 43 46 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06457 0.00123 0.00368 0.00463 0.00764 Eigenvalues --- 0.01131 0.01841 0.01976 0.02102 0.02535 Eigenvalues --- 0.03020 0.03075 0.03205 0.03307 0.03602 Eigenvalues --- 0.03878 0.04252 0.05005 0.05284 0.05630 Eigenvalues --- 0.06021 0.06481 0.06736 0.07153 0.07469 Eigenvalues --- 0.07514 0.08241 0.09111 0.09777 0.10251 Eigenvalues --- 0.10858 0.11758 0.13716 0.13770 0.14892 Eigenvalues --- 0.15923 0.18451 0.18717 0.21113 0.25038 Eigenvalues --- 0.26342 0.28440 0.29373 0.30004 0.30927 Eigenvalues --- 0.31313 0.31443 0.31759 0.32321 0.32692 Eigenvalues --- 0.32948 0.33049 0.34102 0.34399 0.35485 Eigenvalues --- 0.38436 0.41643 0.43640 0.49200 0.52095 Eigenvalues --- 0.61695 0.97103 1.028911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D19 D61 1 0.50601 0.46505 -0.15028 0.14449 0.14264 D55 D18 D62 D75 D54 1 -0.14068 0.13732 0.13692 0.12933 -0.12857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00274 -0.01840 0.00022 -0.06457 2 R2 0.00270 -0.01440 -0.00003 0.00123 3 R3 0.00018 -0.01053 0.00004 0.00368 4 R4 0.00025 -0.01837 -0.00001 0.00463 5 R5 0.00533 -0.01974 0.00001 0.00764 6 R6 0.06869 -0.15028 -0.00001 0.01131 7 R7 -0.17114 0.50601 -0.00002 0.01841 8 R8 0.01248 -0.00763 -0.00005 0.01976 9 R9 0.01092 -0.01482 -0.00003 0.02102 10 R10 -0.18221 0.46505 0.00001 0.02535 11 R11 0.01221 -0.01158 -0.00002 0.03020 12 R12 0.44097 0.02262 0.00002 0.03075 13 R13 0.04813 -0.11070 -0.00002 0.03205 14 R14 0.01457 -0.01669 0.00003 0.03307 15 R15 0.00689 -0.00582 0.00004 0.03602 16 R16 -0.03710 0.06981 0.00000 0.03878 17 R17 -0.00283 0.00127 -0.00005 0.04252 18 R18 0.04537 -0.09399 -0.00004 0.05005 19 R19 -0.01012 0.00146 0.00004 0.05284 20 R20 0.02106 -0.00078 0.00004 0.05630 21 R21 0.00692 -0.00031 -0.00005 0.06021 22 R22 0.00357 -0.01484 0.00005 0.06481 23 R23 -0.00142 -0.00006 -0.00002 0.06736 24 R24 -0.00284 -0.00025 0.00006 0.07153 25 R25 -0.00246 -0.00146 -0.00001 0.07469 26 R26 -0.00810 -0.01144 -0.00007 0.07514 27 R27 0.25917 0.09581 -0.00003 0.08241 28 A1 0.01208 -0.02349 -0.00005 0.09111 29 A2 0.00020 -0.00222 0.00006 0.09777 30 A3 0.00339 -0.00522 0.00003 0.10251 31 A4 -0.00367 0.00753 -0.00009 0.10858 32 A5 -0.00745 0.01949 0.00002 0.11758 33 A6 0.07168 -0.03316 -0.00011 0.13716 34 A7 -0.02239 0.02844 -0.00005 0.13770 35 A8 -0.00055 -0.02505 0.00002 0.14892 36 A9 -0.05248 0.02609 0.00002 0.15923 37 A10 0.09129 -0.08495 0.00005 0.18451 38 A11 -0.01119 0.01657 -0.00006 0.18717 39 A12 -0.00689 0.00776 0.00009 0.21113 40 A13 -0.04891 0.01834 -0.00002 0.25038 41 A14 0.08286 -0.00274 0.00033 0.26342 42 A15 -0.02684 0.01193 -0.00006 0.28440 43 A16 0.09619 -0.09194 0.00008 0.29373 44 A17 -0.00149 -0.00286 -0.00003 0.30004 45 A18 0.00321 -0.00672 -0.00008 0.30927 46 A19 0.06102 0.03787 0.00007 0.31313 47 A20 -0.00174 0.00939 0.00003 0.31443 48 A21 0.05574 -0.02378 0.00011 0.31759 49 A22 -0.10570 0.01381 -0.00010 0.32321 50 A23 0.07010 -0.06923 -0.00001 0.32692 51 A24 0.06697 -0.04046 -0.00020 0.32948 52 A25 0.01955 -0.06314 0.00010 0.33049 53 A26 -0.04432 0.02421 -0.00010 0.34102 54 A27 -0.01494 0.02853 0.00010 0.34399 55 A28 -0.00146 0.01406 0.00026 0.35485 56 A29 -0.01924 0.02492 -0.00010 0.38436 57 A30 -0.00403 0.01078 0.00004 0.41643 58 A31 0.02678 -0.03697 0.00000 0.43640 59 A32 -0.01266 0.01905 -0.00005 0.49200 60 A33 0.02846 -0.04747 -0.00022 0.52095 61 A34 -0.01288 0.02764 -0.00016 0.61695 62 A35 0.07930 -0.08433 0.00019 0.97103 63 A36 0.05414 -0.01291 -0.00040 1.02891 64 A37 0.02248 -0.05489 0.000001000.00000 65 A38 -0.04236 0.02263 0.000001000.00000 66 A39 -0.01692 0.01443 0.000001000.00000 67 A40 -0.00176 0.02270 0.000001000.00000 68 A41 -0.01760 0.00642 0.000001000.00000 69 A42 -0.00341 0.00522 0.000001000.00000 70 A43 0.01029 -0.01736 0.000001000.00000 71 A44 0.00480 0.00045 0.000001000.00000 72 A45 0.00325 0.00902 0.000001000.00000 73 A46 0.00424 -0.00482 0.000001000.00000 74 A47 -0.01508 0.03096 0.000001000.00000 75 A48 0.00613 -0.02669 0.000001000.00000 76 A49 -0.00746 0.01711 0.000001000.00000 77 A50 0.00447 -0.00521 0.000001000.00000 78 A51 0.01021 -0.00690 0.000001000.00000 79 A52 0.00288 -0.01277 0.000001000.00000 80 A53 -0.06798 0.07109 0.000001000.00000 81 A54 -0.03888 0.04281 0.000001000.00000 82 A55 -0.06493 0.06792 0.000001000.00000 83 D1 -0.00198 -0.09349 0.000001000.00000 84 D2 -0.01016 -0.08406 0.000001000.00000 85 D3 0.00319 0.05056 0.000001000.00000 86 D4 0.00474 0.06985 0.000001000.00000 87 D5 0.09555 0.04254 0.000001000.00000 88 D6 0.01193 0.06649 0.000001000.00000 89 D7 0.03784 0.03195 0.000001000.00000 90 D8 0.18396 -0.08204 0.000001000.00000 91 D9 0.00163 0.07833 0.000001000.00000 92 D10 0.02754 0.04379 0.000001000.00000 93 D11 0.17365 -0.07021 0.000001000.00000 94 D12 -0.00863 -0.02280 0.000001000.00000 95 D13 0.07728 -0.01563 0.000001000.00000 96 D14 0.17608 -0.12253 0.000001000.00000 97 D15 -0.08610 0.01678 0.000001000.00000 98 D16 -0.00019 0.02395 0.000001000.00000 99 D17 0.09861 -0.08295 0.000001000.00000 100 D18 -0.18195 0.13732 0.000001000.00000 101 D19 -0.09604 0.14449 0.000001000.00000 102 D20 0.00276 0.03758 0.000001000.00000 103 D21 -0.03360 -0.00693 0.000001000.00000 104 D22 -0.01279 -0.01235 0.000001000.00000 105 D23 -0.02798 -0.00813 0.000001000.00000 106 D24 -0.01252 -0.00718 0.000001000.00000 107 D25 0.00829 -0.01260 0.000001000.00000 108 D26 -0.00691 -0.00837 0.000001000.00000 109 D27 -0.03422 -0.01673 0.000001000.00000 110 D28 -0.01341 -0.02215 0.000001000.00000 111 D29 -0.02860 -0.01792 0.000001000.00000 112 D30 -0.06628 0.11267 0.000001000.00000 113 D31 0.12604 -0.06457 0.000001000.00000 114 D32 0.00267 -0.02795 0.000001000.00000 115 D33 0.00462 -0.00347 0.000001000.00000 116 D34 0.03088 0.01700 0.000001000.00000 117 D35 -0.01960 -0.04057 0.000001000.00000 118 D36 -0.01765 -0.01609 0.000001000.00000 119 D37 -0.17738 0.06710 0.000001000.00000 120 D38 -0.17543 0.09157 0.000001000.00000 121 D39 -0.14917 0.11204 0.000001000.00000 122 D40 0.01706 -0.03381 0.000001000.00000 123 D41 -0.00228 -0.02766 0.000001000.00000 124 D42 0.01068 -0.01635 0.000001000.00000 125 D43 0.03680 -0.01432 0.000001000.00000 126 D44 0.01747 -0.00816 0.000001000.00000 127 D45 0.03043 0.00315 0.000001000.00000 128 D46 0.03418 -0.02001 0.000001000.00000 129 D47 0.01484 -0.01385 0.000001000.00000 130 D48 0.02780 -0.00255 0.000001000.00000 131 D49 -0.05589 0.06584 0.000001000.00000 132 D50 -0.05216 0.06263 0.000001000.00000 133 D51 -0.05314 0.07276 0.000001000.00000 134 D52 0.03094 -0.04445 0.000001000.00000 135 D53 0.05673 -0.05656 0.000001000.00000 136 D54 0.14235 -0.12857 0.000001000.00000 137 D55 0.16815 -0.14068 0.000001000.00000 138 D56 -0.03186 0.06588 0.000001000.00000 139 D57 -0.00607 0.05377 0.000001000.00000 140 D58 -0.04705 0.04191 0.000001000.00000 141 D59 -0.04661 0.03620 0.000001000.00000 142 D60 -0.04370 0.01518 0.000001000.00000 143 D61 -0.16088 0.14264 0.000001000.00000 144 D62 -0.16044 0.13692 0.000001000.00000 145 D63 -0.15752 0.11591 0.000001000.00000 146 D64 0.00954 -0.04786 0.000001000.00000 147 D65 0.00998 -0.05358 0.000001000.00000 148 D66 0.01290 -0.07459 0.000001000.00000 149 D67 0.01481 -0.00723 0.000001000.00000 150 D68 0.03250 -0.00946 0.000001000.00000 151 D69 -0.00777 0.00002 0.000001000.00000 152 D70 0.00992 -0.00221 0.000001000.00000 153 D71 -0.04409 0.05840 0.000001000.00000 154 D72 -0.14616 0.11942 0.000001000.00000 155 D73 0.02740 -0.05521 0.000001000.00000 156 D74 -0.06608 0.06831 0.000001000.00000 157 D75 -0.16815 0.12933 0.000001000.00000 158 D76 0.00541 -0.04530 0.000001000.00000 159 D77 -0.05438 0.06863 0.000001000.00000 160 D78 -0.03607 0.06523 0.000001000.00000 161 D79 -0.00327 0.00542 0.000001000.00000 162 D80 -0.01248 0.01474 0.000001000.00000 163 D81 -0.00352 0.00211 0.000001000.00000 164 D82 0.11367 -0.09652 0.000001000.00000 165 D83 0.10446 -0.08720 0.000001000.00000 166 D84 0.11342 -0.09983 0.000001000.00000 167 D85 -0.05657 0.06997 0.000001000.00000 168 D86 -0.06578 0.07929 0.000001000.00000 169 D87 -0.05682 0.06666 0.000001000.00000 170 D88 0.03286 -0.03085 0.000001000.00000 171 D89 0.03174 -0.01341 0.000001000.00000 172 D90 0.01992 0.00887 0.000001000.00000 173 D91 0.04650 -0.04275 0.000001000.00000 174 D92 0.04537 -0.02531 0.000001000.00000 175 D93 0.03356 -0.00303 0.000001000.00000 176 D94 0.03680 -0.04240 0.000001000.00000 177 D95 0.03567 -0.02496 0.000001000.00000 178 D96 0.02385 -0.00268 0.000001000.00000 179 D97 0.01657 0.05156 0.000001000.00000 180 D98 0.03392 0.00466 0.000001000.00000 181 D99 0.02161 0.02172 0.000001000.00000 182 D100 -0.12485 0.04156 0.000001000.00000 RFO step: Lambda0=7.269458086D-07 Lambda=-3.38030208D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185615 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66274 -0.00011 0.00000 0.00004 0.00004 2.66278 R2 2.66268 -0.00020 0.00000 -0.00037 -0.00037 2.66231 R3 2.30681 -0.00041 0.00000 -0.00039 -0.00039 2.30642 R4 2.30648 -0.00001 0.00000 0.00010 0.00010 2.30658 R5 2.81419 -0.00004 0.00000 0.00013 0.00013 2.81432 R6 2.66139 -0.00021 0.00000 0.00027 0.00027 2.66166 R7 4.09031 0.00005 0.00000 -0.00022 -0.00022 4.09010 R8 2.06524 0.00005 0.00000 0.00015 0.00014 2.06538 R9 2.81473 -0.00016 0.00000 -0.00010 -0.00010 2.81462 R10 4.08792 0.00013 0.00000 -0.00232 -0.00232 4.08560 R11 2.06543 -0.00003 0.00000 0.00003 0.00003 2.06546 R12 5.83112 -0.00006 0.00000 -0.00449 -0.00449 5.82663 R13 2.63223 -0.00019 0.00000 -0.00014 -0.00014 2.63209 R14 2.81629 0.00014 0.00000 0.00052 0.00052 2.81680 R15 2.08321 -0.00002 0.00000 -0.00007 -0.00007 2.08315 R16 2.64104 0.00000 0.00000 -0.00036 -0.00036 2.64068 R17 2.07998 -0.00005 0.00000 -0.00016 -0.00016 2.07983 R18 2.63232 -0.00013 0.00000 -0.00001 -0.00001 2.63231 R19 2.07995 -0.00003 0.00000 -0.00009 -0.00009 2.07986 R20 2.81576 0.00034 0.00000 0.00130 0.00130 2.81706 R21 2.08302 0.00005 0.00000 0.00020 0.00020 2.08322 R22 2.87800 -0.00001 0.00000 0.00022 0.00022 2.87822 R23 2.12072 0.00010 0.00000 0.00039 0.00039 2.12112 R24 2.12791 0.00010 0.00000 0.00033 0.00033 2.12825 R25 2.12792 0.00004 0.00000 0.00018 0.00018 2.12810 R26 2.12114 0.00001 0.00000 0.00007 0.00008 2.12121 R27 4.20931 -0.00001 0.00000 0.00530 0.00530 4.21461 A1 1.88446 -0.00007 0.00000 -0.00021 -0.00021 1.88425 A2 2.02842 -0.00003 0.00000 -0.00015 -0.00015 2.02827 A3 1.90259 0.00003 0.00000 0.00015 0.00015 1.90274 A4 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A5 1.86771 -0.00005 0.00000 -0.00015 -0.00015 1.86756 A6 1.74955 -0.00005 0.00000 -0.00097 -0.00097 1.74858 A7 2.10242 0.00002 0.00000 0.00039 0.00039 2.10281 A8 1.87589 0.00006 0.00000 0.00040 0.00040 1.87629 A9 2.20187 0.00004 0.00000 0.00000 0.00000 2.20187 A10 1.54579 -0.00004 0.00000 0.00005 0.00005 1.54585 A11 1.86746 0.00001 0.00000 -0.00017 -0.00017 1.86728 A12 1.87878 -0.00002 0.00000 -0.00032 -0.00032 1.87846 A13 2.20155 0.00002 0.00000 -0.00002 -0.00002 2.20153 A14 1.74715 -0.00006 0.00000 0.00023 0.00023 1.74738 A15 2.10331 -0.00001 0.00000 -0.00018 -0.00018 2.10313 A16 1.54467 0.00003 0.00000 0.00079 0.00079 1.54546 A17 2.02887 -0.00010 0.00000 -0.00035 -0.00035 2.02852 A18 1.90253 0.00007 0.00000 0.00038 0.00038 1.90291 A19 1.62482 -0.00004 0.00000 0.00056 0.00056 1.62538 A20 2.35175 0.00002 0.00000 -0.00004 -0.00004 2.35171 A21 1.57317 -0.00002 0.00000 -0.00058 -0.00058 1.57259 A22 1.53333 0.00005 0.00000 0.00044 0.00044 1.53377 A23 1.68908 -0.00005 0.00000 -0.00025 -0.00025 1.68883 A24 1.65394 -0.00002 0.00000 0.00073 0.00072 1.65466 A25 1.70982 0.00004 0.00000 0.00035 0.00035 1.71017 A26 2.09386 0.00003 0.00000 -0.00030 -0.00030 2.09355 A27 2.09420 -0.00001 0.00000 -0.00011 -0.00011 2.09409 A28 2.02874 -0.00001 0.00000 0.00011 0.00011 2.02885 A29 2.06310 0.00008 0.00000 0.00004 0.00004 2.06314 A30 2.10729 -0.00003 0.00000 -0.00007 -0.00007 2.10722 A31 2.10001 -0.00004 0.00000 0.00007 0.00007 2.10007 A32 2.06305 -0.00001 0.00000 0.00007 0.00007 2.06312 A33 2.09987 0.00003 0.00000 0.00017 0.00017 2.10004 A34 2.10730 -0.00002 0.00000 -0.00033 -0.00033 2.10697 A35 1.68906 -0.00002 0.00000 0.00000 0.00000 1.68906 A36 1.65711 -0.00004 0.00000 -0.00020 -0.00020 1.65691 A37 1.70939 0.00003 0.00000 0.00091 0.00091 1.71030 A38 2.09189 0.00002 0.00000 0.00046 0.00046 2.09236 A39 2.09441 0.00000 0.00000 -0.00056 -0.00056 2.09385 A40 2.02946 -0.00001 0.00000 -0.00018 -0.00018 2.02928 A41 1.98200 -0.00006 0.00000 -0.00027 -0.00027 1.98173 A42 1.92183 0.00003 0.00000 0.00006 0.00006 1.92190 A43 1.87456 0.00004 0.00000 0.00070 0.00070 1.87526 A44 1.91923 0.00002 0.00000 -0.00026 -0.00025 1.91897 A45 1.90354 -0.00001 0.00000 -0.00008 -0.00008 1.90346 A46 1.85796 -0.00001 0.00000 -0.00013 -0.00013 1.85783 A47 1.98200 0.00000 0.00000 -0.00015 -0.00015 1.98185 A48 1.87598 0.00000 0.00000 -0.00017 -0.00017 1.87580 A49 1.92132 0.00000 0.00000 0.00010 0.00010 1.92141 A50 1.90388 -0.00002 0.00000 -0.00018 -0.00018 1.90370 A51 1.91879 0.00001 0.00000 0.00021 0.00022 1.91901 A52 1.85714 0.00001 0.00000 0.00020 0.00020 1.85735 A53 1.21927 -0.00004 0.00000 0.00043 0.00043 1.21969 A54 1.74868 -0.00001 0.00000 -0.00242 -0.00242 1.74626 A55 1.82417 0.00005 0.00000 0.00138 0.00137 1.82554 D1 -3.12673 0.00001 0.00000 0.00123 0.00123 -3.12551 D2 0.00693 0.00000 0.00000 0.00084 0.00084 0.00778 D3 3.12557 0.00001 0.00000 -0.00073 -0.00073 3.12484 D4 -0.00775 0.00000 0.00000 -0.00045 -0.00045 -0.00820 D5 -1.55750 -0.00004 0.00000 -0.00113 -0.00112 -1.55862 D6 -0.00341 0.00000 0.00000 -0.00093 -0.00093 -0.00434 D7 1.95124 0.00003 0.00000 -0.00093 -0.00093 1.95031 D8 -2.68429 -0.00005 0.00000 -0.00136 -0.00136 -2.68565 D9 3.12817 -0.00001 0.00000 -0.00141 -0.00141 3.12676 D10 -1.20037 0.00002 0.00000 -0.00141 -0.00141 -1.20178 D11 0.44729 -0.00006 0.00000 -0.00184 -0.00184 0.44544 D12 -0.00131 0.00000 0.00000 0.00063 0.00063 -0.00068 D13 1.86345 -0.00006 0.00000 0.00068 0.00069 1.86413 D14 -2.64926 -0.00003 0.00000 0.00146 0.00146 -2.64780 D15 -1.86768 0.00005 0.00000 0.00162 0.00162 -1.86607 D16 -0.00292 -0.00001 0.00000 0.00167 0.00167 -0.00125 D17 1.76755 0.00002 0.00000 0.00245 0.00245 1.77000 D18 2.64572 0.00004 0.00000 0.00122 0.00122 2.64694 D19 -1.77271 -0.00002 0.00000 0.00128 0.00128 -1.77143 D20 -0.00223 0.00001 0.00000 0.00205 0.00205 -0.00017 D21 -0.94177 0.00002 0.00000 -0.00103 -0.00103 -0.94279 D22 -3.05322 0.00000 0.00000 -0.00081 -0.00081 -3.05403 D23 1.18160 0.00001 0.00000 -0.00112 -0.00112 1.18048 D24 1.00653 -0.00003 0.00000 -0.00146 -0.00146 1.00507 D25 -1.10491 -0.00005 0.00000 -0.00124 -0.00124 -1.10616 D26 3.12991 -0.00004 0.00000 -0.00156 -0.00156 3.12835 D27 -3.04866 0.00001 0.00000 -0.00136 -0.00136 -3.05002 D28 1.12308 -0.00001 0.00000 -0.00114 -0.00114 1.12194 D29 -0.92529 0.00000 0.00000 -0.00145 -0.00146 -0.92674 D30 -2.44417 0.00005 0.00000 0.00321 0.00321 -2.44096 D31 1.25196 0.00002 0.00000 0.00270 0.00270 1.25466 D32 0.00562 0.00000 0.00000 -0.00013 -0.00013 0.00549 D33 -3.12553 -0.00002 0.00000 0.00022 0.00022 -3.12531 D34 1.62067 -0.00003 0.00000 0.00060 0.00060 1.62127 D35 -1.95114 0.00004 0.00000 0.00018 0.00018 -1.95096 D36 1.20090 0.00002 0.00000 0.00053 0.00053 1.20143 D37 2.68697 0.00004 0.00000 -0.00085 -0.00085 2.68612 D38 -0.44417 0.00002 0.00000 -0.00051 -0.00051 -0.44468 D39 -1.98116 0.00001 0.00000 -0.00012 -0.00012 -1.98128 D40 -1.00167 0.00003 0.00000 -0.00143 -0.00143 -1.00310 D41 1.10837 0.00004 0.00000 -0.00099 -0.00099 1.10738 D42 -3.12515 0.00003 0.00000 -0.00106 -0.00106 -3.12621 D43 0.94629 0.00002 0.00000 -0.00162 -0.00162 0.94466 D44 3.05633 0.00002 0.00000 -0.00119 -0.00119 3.05514 D45 -1.17720 0.00001 0.00000 -0.00125 -0.00125 -1.17845 D46 3.05368 0.00001 0.00000 -0.00163 -0.00163 3.05205 D47 -1.11946 0.00001 0.00000 -0.00120 -0.00120 -1.12066 D48 0.93020 0.00000 0.00000 -0.00126 -0.00126 0.92894 D49 1.64993 0.00009 0.00000 -0.00103 -0.00103 1.64890 D50 -2.60352 -0.00001 0.00000 -0.00140 -0.00140 -2.60492 D51 -0.25120 0.00001 0.00000 -0.00142 -0.00142 -0.25262 D52 -1.14915 0.00001 0.00000 0.00015 0.00016 -1.14899 D53 1.82182 0.00003 0.00000 0.00044 0.00044 1.82226 D54 0.58747 -0.00004 0.00000 0.00079 0.00079 0.58826 D55 -2.72475 -0.00002 0.00000 0.00108 0.00107 -2.72367 D56 -2.95171 -0.00001 0.00000 -0.00008 -0.00008 -2.95179 D57 0.01926 0.00002 0.00000 0.00021 0.00021 0.01946 D58 1.20102 -0.00001 0.00000 -0.00339 -0.00339 1.19763 D59 -2.97462 -0.00004 0.00000 -0.00383 -0.00383 -2.97846 D60 -0.95880 -0.00002 0.00000 -0.00363 -0.00364 -0.96243 D61 -0.55559 0.00005 0.00000 -0.00348 -0.00347 -0.55906 D62 1.55195 0.00003 0.00000 -0.00392 -0.00392 1.54803 D63 -2.71541 0.00005 0.00000 -0.00372 -0.00372 -2.71913 D64 2.96920 0.00002 0.00000 -0.00259 -0.00259 2.96660 D65 -1.20645 0.00000 0.00000 -0.00304 -0.00304 -1.20948 D66 0.80938 0.00001 0.00000 -0.00284 -0.00284 0.80654 D67 -0.00221 0.00002 0.00000 0.00084 0.00084 -0.00136 D68 2.96835 0.00006 0.00000 0.00022 0.00022 2.96857 D69 -2.97391 0.00000 0.00000 0.00058 0.00057 -2.97334 D70 -0.00335 0.00004 0.00000 -0.00005 -0.00005 -0.00340 D71 1.15070 -0.00003 0.00000 0.00018 0.00018 1.15088 D72 -0.58920 0.00003 0.00000 0.00031 0.00031 -0.58889 D73 2.95280 0.00000 0.00000 0.00111 0.00111 2.95391 D74 -1.81910 -0.00007 0.00000 0.00076 0.00076 -1.81835 D75 2.72418 -0.00001 0.00000 0.00089 0.00089 2.72508 D76 -0.01701 -0.00004 0.00000 0.00169 0.00169 -0.01531 D77 -1.74253 0.00001 0.00000 0.00086 0.00086 -1.74167 D78 1.22366 0.00005 0.00000 0.00025 0.00025 1.22391 D79 -1.18808 -0.00001 0.00000 -0.00315 -0.00315 -1.19124 D80 0.97270 -0.00001 0.00000 -0.00364 -0.00364 0.96906 D81 2.98897 0.00001 0.00000 -0.00337 -0.00337 2.98560 D82 0.57002 -0.00006 0.00000 -0.00318 -0.00318 0.56684 D83 2.73080 -0.00006 0.00000 -0.00367 -0.00367 2.72714 D84 -1.53611 -0.00004 0.00000 -0.00340 -0.00340 -1.53951 D85 -2.95756 -0.00003 0.00000 -0.00405 -0.00405 -2.96161 D86 -0.79678 -0.00003 0.00000 -0.00453 -0.00453 -0.80131 D87 1.21949 -0.00001 0.00000 -0.00426 -0.00426 1.21523 D88 -0.00975 0.00001 0.00000 0.00441 0.00440 -0.00535 D89 -2.10152 0.00003 0.00000 0.00485 0.00485 -2.09667 D90 2.15144 0.00001 0.00000 0.00459 0.00459 2.15602 D91 -2.17195 0.00001 0.00000 0.00471 0.00471 -2.16724 D92 2.01947 0.00002 0.00000 0.00516 0.00516 2.02463 D93 -0.01076 0.00001 0.00000 0.00490 0.00490 -0.00587 D94 2.07997 0.00002 0.00000 0.00506 0.00506 2.08503 D95 -0.01179 0.00003 0.00000 0.00551 0.00551 -0.00629 D96 -2.04202 0.00002 0.00000 0.00524 0.00524 -2.03678 D97 0.58445 0.00000 0.00000 0.00322 0.00321 0.58766 D98 -1.61167 0.00001 0.00000 0.00318 0.00318 -1.60849 D99 2.61213 0.00001 0.00000 0.00317 0.00317 2.61530 D100 0.35957 0.00001 0.00000 -0.00457 -0.00457 0.35500 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009627 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-1.326810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.053101 -7.136168 0.520215 2 8 0 -3.144827 -6.968220 -0.248310 3 8 0 1.014784 -6.783082 1.290828 4 6 0 -0.042876 -6.263901 0.972001 5 6 0 -0.553924 -4.865719 0.928964 6 6 0 -1.874023 -4.924518 0.441386 7 6 0 -2.178645 -6.359227 0.182098 8 6 0 -0.660882 -4.431925 3.046735 9 6 0 -1.444086 -5.528381 3.399404 10 6 0 -2.752888 -5.588868 2.913527 11 6 0 -3.203532 -4.548484 2.104299 12 6 0 -2.720038 -3.158746 2.343281 13 6 0 -1.291795 -3.093284 2.868284 14 1 0 0.420864 -4.436608 3.258838 15 1 0 -0.998867 -6.397795 3.906565 16 1 0 -3.347493 -6.507505 3.031428 17 1 0 -4.158458 -4.646416 1.562273 18 1 0 -2.810878 -2.551472 1.403677 19 1 0 -1.291740 -2.582872 3.872117 20 1 0 -0.662885 -2.458065 2.189337 21 1 0 -3.410830 -2.685811 3.096612 22 1 0 0.137058 -4.025982 0.819720 23 1 0 -2.391580 -4.138319 -0.114186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234761 0.000000 3 O 2.234873 4.439097 0.000000 4 C 1.409083 3.406952 1.220592 0.000000 5 C 2.360337 3.538257 2.503611 1.489273 0.000000 6 C 2.360407 2.503466 3.538504 2.329935 1.408492 7 C 1.408833 1.220505 3.406893 2.279154 2.329827 8 C 3.721568 4.843563 3.379202 2.835946 2.164387 9 C 3.320779 4.274514 3.473674 2.897700 2.708243 10 C 3.318336 3.471806 4.272546 3.401376 3.049078 11 C 3.718842 3.375402 4.842453 3.770213 2.915900 12 C 4.682108 4.626973 5.309648 4.323146 3.099370 13 C 4.681379 5.306790 4.628529 3.899808 2.728909 14 H 4.118283 5.605649 3.119575 2.963728 2.561769 15 H 3.466338 4.710999 3.323450 3.089258 3.378067 16 H 3.459139 3.318134 4.704795 3.901420 3.862621 17 H 4.114365 3.113910 5.603700 4.461244 3.666311 18 H 4.988960 4.727394 5.705694 4.650839 3.267252 19 H 5.659037 6.296279 5.442874 4.849774 3.797093 20 H 4.982257 5.695934 4.725216 4.043600 2.719782 21 H 5.657065 5.440431 6.295597 5.353486 4.196738 22 H 3.343566 4.535221 2.931543 2.250299 1.092955 23 H 3.343814 2.931504 4.535653 3.348778 2.234782 6 7 8 9 10 6 C 0.000000 7 C 1.489434 0.000000 8 C 2.915853 3.771505 0.000000 9 C 3.049486 3.403078 1.392840 0.000000 10 C 2.706519 2.895499 2.394317 1.397390 0.000000 11 C 2.162008 2.832674 2.714193 2.394398 1.392957 12 C 2.729633 3.899602 2.521102 2.891127 2.496348 13 C 3.095520 4.320704 1.490589 2.496994 2.892193 14 H 3.666415 4.463210 1.102354 2.165587 3.394061 15 H 3.865735 3.907047 2.172139 1.100596 2.171883 16 H 3.374208 3.083322 3.395018 2.171876 1.100613 17 H 2.559761 2.959437 3.805611 3.394220 2.165578 18 H 2.726729 4.048577 3.295182 3.835757 3.392460 19 H 4.194314 5.353849 2.120904 2.987088 3.477048 20 H 3.256621 4.641724 2.152035 3.391368 3.833340 21 H 3.797870 4.848367 3.257855 3.469866 2.982306 22 H 2.234938 3.348593 2.400227 3.378163 3.895950 23 H 1.092994 2.250680 3.615652 3.895552 3.376637 11 12 13 14 15 11 C 0.000000 12 C 1.490721 0.000000 13 C 2.521115 1.523086 0.000000 14 H 3.805486 3.512327 2.211391 0.000000 15 H 3.395388 3.987194 3.476150 2.506280 0.000000 16 H 2.172108 3.475835 3.988661 4.305908 2.508774 17 H 1.102391 2.211829 3.512213 4.888000 4.306512 18 H 2.152465 1.122448 2.178588 4.176064 4.933764 19 H 3.262477 2.170024 1.126144 2.597203 3.826304 20 H 3.291196 2.178654 1.122497 2.496593 4.310826 21 H 2.120662 1.126219 2.169903 4.215861 4.500268 22 H 3.617001 3.352064 2.666114 2.489670 4.055174 23 H 2.397744 2.665819 3.346155 4.401830 4.817812 16 17 18 19 20 16 H 0.000000 17 H 2.505939 0.000000 18 H 4.311348 2.495980 0.000000 19 H 4.509504 4.220386 2.898613 0.000000 20 H 4.930943 4.171465 2.289074 1.800773 0.000000 21 H 3.822775 2.599445 1.801116 2.258881 2.902795 22 H 4.815777 4.403156 3.347463 3.666218 2.230274 23 H 4.052369 2.488079 2.235577 4.418107 3.334345 21 22 23 21 H 0.000000 22 H 4.423551 0.000000 23 H 3.668497 2.697927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.157752 0.000874 0.217789 2 8 0 -1.950060 2.220212 0.057918 3 8 0 -1.952792 -2.218884 0.058654 4 6 0 -1.469561 -1.139270 -0.242620 5 6 0 -0.279099 -0.704651 -1.024823 6 6 0 -0.277756 0.703840 -1.024375 7 6 0 -1.468150 1.139884 -0.242556 8 6 0 1.306144 -1.357556 0.296272 9 6 0 0.850837 -0.699742 1.436437 10 6 0 0.849038 0.697647 1.436426 11 6 0 1.304250 1.356636 0.296758 12 6 0 2.403461 0.761950 -0.515852 13 6 0 2.401993 -0.761132 -0.519355 14 1 0 1.155828 -2.444466 0.190369 15 1 0 0.355881 -1.256075 2.246884 16 1 0 0.349878 1.252691 2.245199 17 1 0 1.152948 2.443533 0.191737 18 1 0 2.356951 1.147379 -1.569023 19 1 0 3.378006 -1.131053 -0.096559 20 1 0 2.348561 -1.141674 -1.574027 21 1 0 3.377647 1.127800 -0.085171 22 1 0 0.139682 -1.349661 -1.801440 23 1 0 0.142508 1.348265 -1.800732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579054 0.8566775 0.6501307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5144807510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 0.000141 -0.000133 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515027901085E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000055533 0.000070253 0.000096417 2 8 -0.000109717 -0.000070074 -0.000032548 3 8 -0.000092514 0.000051998 -0.000030522 4 6 0.000002027 0.000004672 0.000067008 5 6 -0.000175123 -0.000040103 -0.000121748 6 6 0.000287524 -0.000036146 -0.000092583 7 6 0.000029465 0.000173396 0.000052660 8 6 0.000064304 0.000110766 0.000104391 9 6 0.000037241 -0.000006252 -0.000114192 10 6 0.000084076 -0.000068846 -0.000204560 11 6 -0.000145834 0.000150894 0.000185795 12 6 0.000043020 -0.000092577 -0.000011488 13 6 -0.000031911 -0.000053425 -0.000080671 14 1 -0.000001766 -0.000000920 0.000019468 15 1 0.000005182 -0.000020875 0.000001885 16 1 -0.000041287 0.000018407 0.000111309 17 1 0.000019484 0.000024737 -0.000000062 18 1 0.000010376 -0.000077450 0.000016325 19 1 0.000000444 -0.000047279 -0.000009306 20 1 -0.000023358 -0.000040901 0.000010064 21 1 0.000013389 -0.000027802 -0.000066675 22 1 -0.000037598 -0.000007208 0.000077678 23 1 0.000007043 -0.000015264 0.000021355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287524 RMS 0.000081758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187280 RMS 0.000036151 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 35 36 40 41 42 43 46 48 49 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 --- -0.06530 0.00039 0.00410 0.00489 0.00749 Eigenvalues --- 0.01121 0.01833 0.01966 0.02081 0.02534 Eigenvalues --- 0.03022 0.03071 0.03207 0.03306 0.03599 Eigenvalues --- 0.03877 0.04246 0.05005 0.05270 0.05618 Eigenvalues --- 0.06012 0.06476 0.06732 0.07148 0.07462 Eigenvalues --- 0.07503 0.08238 0.09113 0.09752 0.10252 Eigenvalues --- 0.10858 0.11752 0.13694 0.13764 0.14892 Eigenvalues --- 0.15923 0.18450 0.18720 0.21091 0.25037 Eigenvalues --- 0.26417 0.28446 0.29372 0.30012 0.30931 Eigenvalues --- 0.31316 0.31443 0.31771 0.32339 0.32693 Eigenvalues --- 0.32987 0.33067 0.34108 0.34400 0.35611 Eigenvalues --- 0.38480 0.41651 0.43648 0.49231 0.52102 Eigenvalues --- 0.61720 0.97138 1.029401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D19 D55 1 0.50785 0.46414 -0.14969 0.14568 -0.14137 D18 D61 D75 D62 D54 1 0.13852 0.13851 0.13288 0.13191 -0.12871 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00272 -0.01807 0.00008 -0.06530 2 R2 0.00276 -0.01548 0.00003 0.00039 3 R3 0.00024 -0.01200 0.00000 0.00410 4 R4 0.00024 -0.01793 0.00000 0.00489 5 R5 0.00531 -0.01885 0.00002 0.00749 6 R6 0.06867 -0.14969 -0.00001 0.01121 7 R7 -0.17162 0.50785 -0.00002 0.01833 8 R8 0.01241 -0.00716 -0.00003 0.01966 9 R9 0.01095 -0.01473 -0.00001 0.02081 10 R10 -0.18241 0.46414 0.00000 0.02534 11 R11 0.01223 -0.01146 0.00000 0.03022 12 R12 0.44149 0.00606 0.00001 0.03071 13 R13 0.04820 -0.11202 0.00000 0.03207 14 R14 0.01447 -0.01484 0.00001 0.03306 15 R15 0.00691 -0.00593 0.00003 0.03599 16 R16 -0.03706 0.06985 0.00001 0.03877 17 R17 -0.00281 0.00069 0.00003 0.04246 18 R18 0.04546 -0.09528 -0.00001 0.05005 19 R19 -0.01009 0.00088 0.00005 0.05270 20 R20 0.02097 0.00234 0.00004 0.05618 21 R21 0.00690 0.00013 -0.00001 0.06012 22 R22 0.00358 -0.01311 0.00002 0.06476 23 R23 -0.00148 0.00104 -0.00002 0.06732 24 R24 -0.00289 0.00115 0.00006 0.07148 25 R25 -0.00249 -0.00078 -0.00003 0.07462 26 R26 -0.00802 -0.01088 -0.00002 0.07503 27 R27 0.25826 0.11215 -0.00002 0.08238 28 A1 0.01213 -0.02403 0.00003 0.09113 29 A2 0.00023 -0.00253 0.00006 0.09752 30 A3 0.00336 -0.00500 0.00000 0.10252 31 A4 -0.00367 0.00761 -0.00005 0.10858 32 A5 -0.00740 0.01925 0.00003 0.11752 33 A6 0.07184 -0.03707 -0.00008 0.13694 34 A7 -0.02233 0.02826 -0.00004 0.13764 35 A8 -0.00058 -0.02406 0.00005 0.14892 36 A9 -0.05262 0.02737 0.00000 0.15923 37 A10 0.09136 -0.08425 0.00003 0.18450 38 A11 -0.01118 0.01595 -0.00002 0.18720 39 A12 -0.00680 0.00664 0.00013 0.21091 40 A13 -0.04901 0.01935 -0.00001 0.25037 41 A14 0.08289 -0.00210 -0.00007 0.26417 42 A15 -0.02691 0.01175 -0.00004 0.28446 43 A16 0.09614 -0.09171 -0.00001 0.29372 44 A17 -0.00143 -0.00381 -0.00001 0.30012 45 A18 0.00316 -0.00556 0.00002 0.30931 46 A19 0.06099 0.03253 -0.00002 0.31316 47 A20 -0.00174 0.00916 0.00000 0.31443 48 A21 0.05588 -0.01977 -0.00005 0.31771 49 A22 -0.10585 0.01502 0.00007 0.32339 50 A23 0.07018 -0.07126 0.00000 0.32693 51 A24 0.06685 -0.03866 0.00007 0.32987 52 A25 0.01964 -0.06213 -0.00006 0.33067 53 A26 -0.04438 0.02437 0.00003 0.34108 54 A27 -0.01497 0.02858 -0.00002 0.34400 55 A28 -0.00154 0.01374 -0.00021 0.35611 56 A29 -0.01930 0.02504 -0.00010 0.38480 57 A30 -0.00401 0.01061 -0.00009 0.41651 58 A31 0.02682 -0.03702 -0.00005 0.43648 59 A32 -0.01266 0.01969 -0.00005 0.49231 60 A33 0.02851 -0.04662 -0.00014 0.52102 61 A34 -0.01290 0.02566 -0.00020 0.61720 62 A35 0.07930 -0.08593 -0.00017 0.97138 63 A36 0.05416 -0.01167 0.00002 1.02940 64 A37 0.02247 -0.05470 0.000001000.00000 65 A38 -0.04243 0.02359 0.000001000.00000 66 A39 -0.01694 0.01412 0.000001000.00000 67 A40 -0.00179 0.02225 0.000001000.00000 68 A41 -0.01752 0.00540 0.000001000.00000 69 A42 -0.00347 0.00552 0.000001000.00000 70 A43 0.01020 -0.01685 0.000001000.00000 71 A44 0.00485 0.00106 0.000001000.00000 72 A45 0.00323 0.00869 0.000001000.00000 73 A46 0.00427 -0.00481 0.000001000.00000 74 A47 -0.01519 0.03083 0.000001000.00000 75 A48 0.00622 -0.02685 0.000001000.00000 76 A49 -0.00750 0.01755 0.000001000.00000 77 A50 0.00450 -0.00576 0.000001000.00000 78 A51 0.01029 -0.00640 0.000001000.00000 79 A52 0.00282 -0.01290 0.000001000.00000 80 A53 -0.06812 0.07487 0.000001000.00000 81 A54 -0.03861 0.03803 0.000001000.00000 82 A55 -0.06546 0.06901 0.000001000.00000 83 D1 -0.00215 -0.08211 0.000001000.00000 84 D2 -0.01028 -0.07432 0.000001000.00000 85 D3 0.00332 0.03916 0.000001000.00000 86 D4 0.00483 0.05973 0.000001000.00000 87 D5 0.09578 0.03290 0.000001000.00000 88 D6 0.01207 0.06087 0.000001000.00000 89 D7 0.03799 0.02576 0.000001000.00000 90 D8 0.18436 -0.08986 0.000001000.00000 91 D9 0.00184 0.07063 0.000001000.00000 92 D10 0.02776 0.03553 0.000001000.00000 93 D11 0.17413 -0.08009 0.000001000.00000 94 D12 -0.00872 -0.02338 0.000001000.00000 95 D13 0.07725 -0.01621 0.000001000.00000 96 D14 0.17600 -0.12324 0.000001000.00000 97 D15 -0.08637 0.02030 0.000001000.00000 98 D16 -0.00040 0.02746 0.000001000.00000 99 D17 0.09835 -0.07957 0.000001000.00000 100 D18 -0.18221 0.13852 0.000001000.00000 101 D19 -0.09625 0.14568 0.000001000.00000 102 D20 0.00250 0.03865 0.000001000.00000 103 D21 -0.03352 -0.00796 0.000001000.00000 104 D22 -0.01269 -0.01349 0.000001000.00000 105 D23 -0.02787 -0.00936 0.000001000.00000 106 D24 -0.01233 -0.00974 0.000001000.00000 107 D25 0.00850 -0.01527 0.000001000.00000 108 D26 -0.00668 -0.01114 0.000001000.00000 109 D27 -0.03410 -0.01750 0.000001000.00000 110 D28 -0.01328 -0.02303 0.000001000.00000 111 D29 -0.02845 -0.01891 0.000001000.00000 112 D30 -0.06687 0.12036 0.000001000.00000 113 D31 0.12573 -0.05898 0.000001000.00000 114 D32 0.00267 -0.02135 0.000001000.00000 115 D33 0.00456 0.00475 0.000001000.00000 116 D34 0.03077 0.01835 0.000001000.00000 117 D35 -0.01969 -0.03281 0.000001000.00000 118 D36 -0.01780 -0.00671 0.000001000.00000 119 D37 -0.17739 0.07423 0.000001000.00000 120 D38 -0.17550 0.10032 0.000001000.00000 121 D39 -0.14929 0.11393 0.000001000.00000 122 D40 0.01725 -0.03722 0.000001000.00000 123 D41 -0.00217 -0.03010 0.000001000.00000 124 D42 0.01081 -0.01900 0.000001000.00000 125 D43 0.03701 -0.01849 0.000001000.00000 126 D44 0.01759 -0.01137 0.000001000.00000 127 D45 0.03057 -0.00027 0.000001000.00000 128 D46 0.03446 -0.02434 0.000001000.00000 129 D47 0.01504 -0.01722 0.000001000.00000 130 D48 0.02803 -0.00612 0.000001000.00000 131 D49 -0.05578 0.06372 0.000001000.00000 132 D50 -0.05200 0.05962 0.000001000.00000 133 D51 -0.05294 0.06927 0.000001000.00000 134 D52 0.03099 -0.04553 0.000001000.00000 135 D53 0.05682 -0.05819 0.000001000.00000 136 D54 0.14228 -0.12871 0.000001000.00000 137 D55 0.16810 -0.14137 0.000001000.00000 138 D56 -0.03195 0.06483 0.000001000.00000 139 D57 -0.00612 0.05217 0.000001000.00000 140 D58 -0.04660 0.03656 0.000001000.00000 141 D59 -0.04613 0.02996 0.000001000.00000 142 D60 -0.04325 0.00892 0.000001000.00000 143 D61 -0.16039 0.13851 0.000001000.00000 144 D62 -0.15991 0.13191 0.000001000.00000 145 D63 -0.15703 0.11087 0.000001000.00000 146 D64 0.01005 -0.05121 0.000001000.00000 147 D65 0.01053 -0.05781 0.000001000.00000 148 D66 0.01341 -0.07885 0.000001000.00000 149 D67 0.01465 -0.00515 0.000001000.00000 150 D68 0.03251 -0.01075 0.000001000.00000 151 D69 -0.00796 0.00267 0.000001000.00000 152 D70 0.00989 -0.00294 0.000001000.00000 153 D71 -0.04414 0.05947 0.000001000.00000 154 D72 -0.14629 0.11985 0.000001000.00000 155 D73 0.02727 -0.05491 0.000001000.00000 156 D74 -0.06631 0.07250 0.000001000.00000 157 D75 -0.16845 0.13288 0.000001000.00000 158 D76 0.00511 -0.04188 0.000001000.00000 159 D77 -0.05458 0.07282 0.000001000.00000 160 D78 -0.03611 0.06624 0.000001000.00000 161 D79 -0.00279 0.00121 0.000001000.00000 162 D80 -0.01191 0.01079 0.000001000.00000 163 D81 -0.00298 -0.00140 0.000001000.00000 164 D82 0.11422 -0.10171 0.000001000.00000 165 D83 0.10509 -0.09212 0.000001000.00000 166 D84 0.11402 -0.10431 0.000001000.00000 167 D85 -0.05608 0.06496 0.000001000.00000 168 D86 -0.06520 0.07455 0.000001000.00000 169 D87 -0.05627 0.06236 0.000001000.00000 170 D88 0.03215 -0.02445 0.000001000.00000 171 D89 0.03096 -0.00633 0.000001000.00000 172 D90 0.01914 0.01615 0.000001000.00000 173 D91 0.04576 -0.03644 0.000001000.00000 174 D92 0.04457 -0.01832 0.000001000.00000 175 D93 0.03275 0.00416 0.000001000.00000 176 D94 0.03601 -0.03625 0.000001000.00000 177 D95 0.03481 -0.01813 0.000001000.00000 178 D96 0.02300 0.00435 0.000001000.00000 179 D97 0.01590 0.05665 0.000001000.00000 180 D98 0.03335 0.00923 0.000001000.00000 181 D99 0.02098 0.02676 0.000001000.00000 182 D100 -0.12412 0.03430 0.000001000.00000 RFO step: Lambda0=9.670046164D-08 Lambda=-3.60725965D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626878 RMS(Int)= 0.00002904 Iteration 2 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66278 -0.00008 0.00000 -0.00019 -0.00019 2.66259 R2 2.66231 0.00001 0.00000 0.00031 0.00031 2.66262 R3 2.30642 0.00013 0.00000 0.00051 0.00051 2.30693 R4 2.30658 -0.00011 0.00000 -0.00025 -0.00025 2.30634 R5 2.81432 -0.00011 0.00000 -0.00081 -0.00081 2.81351 R6 2.66166 -0.00016 0.00000 -0.00005 -0.00007 2.66160 R7 4.09010 -0.00003 0.00000 0.00073 0.00072 4.09081 R8 2.06538 -0.00005 0.00000 -0.00035 -0.00036 2.06503 R9 2.81462 -0.00009 0.00000 0.00030 0.00029 2.81491 R10 4.08560 0.00006 0.00000 -0.00294 -0.00296 4.08264 R11 2.06546 -0.00003 0.00000 0.00006 0.00006 2.06552 R12 5.82663 -0.00003 0.00000 -0.00429 -0.00428 5.82236 R13 2.63209 -0.00002 0.00000 0.00066 0.00066 2.63274 R14 2.81680 -0.00007 0.00000 -0.00083 -0.00084 2.81596 R15 2.08315 0.00000 0.00000 -0.00002 -0.00002 2.08312 R16 2.64068 0.00002 0.00000 -0.00023 -0.00023 2.64046 R17 2.07983 0.00002 0.00000 0.00017 0.00017 2.08000 R18 2.63231 -0.00001 0.00000 0.00069 0.00069 2.63300 R19 2.07986 0.00000 0.00000 0.00010 0.00010 2.07996 R20 2.81706 -0.00019 0.00000 -0.00133 -0.00133 2.81572 R21 2.08322 -0.00002 0.00000 -0.00007 -0.00007 2.08314 R22 2.87822 -0.00006 0.00000 -0.00060 -0.00060 2.87762 R23 2.12112 -0.00006 0.00000 -0.00031 -0.00031 2.12081 R24 2.12825 -0.00006 0.00000 -0.00071 -0.00071 2.12754 R25 2.12810 -0.00003 0.00000 -0.00013 -0.00013 2.12798 R26 2.12121 -0.00005 0.00000 -0.00034 -0.00033 2.12088 R27 4.21461 -0.00006 0.00000 0.00964 0.00966 4.22426 A1 1.88425 0.00000 0.00000 0.00025 0.00025 1.88450 A2 2.02827 0.00001 0.00000 0.00010 0.00010 2.02837 A3 1.90274 -0.00001 0.00000 -0.00007 -0.00007 1.90267 A4 2.35214 0.00000 0.00000 -0.00004 -0.00004 2.35210 A5 1.86756 0.00002 0.00000 0.00032 0.00032 1.86788 A6 1.74858 -0.00006 0.00000 -0.00297 -0.00296 1.74562 A7 2.10281 0.00000 0.00000 0.00100 0.00101 2.10381 A8 1.87629 0.00004 0.00000 0.00118 0.00117 1.87746 A9 2.20187 -0.00001 0.00000 -0.00035 -0.00036 2.20151 A10 1.54585 -0.00001 0.00000 -0.00030 -0.00030 1.54555 A11 1.86728 0.00004 0.00000 -0.00006 -0.00006 1.86723 A12 1.87846 0.00000 0.00000 -0.00104 -0.00106 1.87740 A13 2.20153 -0.00002 0.00000 -0.00005 -0.00005 2.20148 A14 1.74738 -0.00005 0.00000 0.00223 0.00223 1.74961 A15 2.10313 -0.00001 0.00000 -0.00096 -0.00096 2.10217 A16 1.54546 0.00002 0.00000 0.00097 0.00098 1.54644 A17 2.02852 0.00002 0.00000 0.00037 0.00037 2.02889 A18 1.90291 -0.00005 0.00000 -0.00045 -0.00046 1.90245 A19 1.62538 -0.00005 0.00000 0.00444 0.00444 1.62982 A20 2.35171 0.00003 0.00000 0.00008 0.00008 2.35179 A21 1.57259 -0.00002 0.00000 -0.00289 -0.00289 1.56970 A22 1.53377 0.00005 0.00000 0.00011 0.00010 1.53387 A23 1.68883 -0.00002 0.00000 0.00017 0.00018 1.68901 A24 1.65466 -0.00002 0.00000 0.00121 0.00119 1.65586 A25 1.71017 0.00002 0.00000 0.00023 0.00024 1.71041 A26 2.09355 -0.00002 0.00000 -0.00144 -0.00144 2.09211 A27 2.09409 0.00000 0.00000 0.00038 0.00038 2.09447 A28 2.02885 0.00003 0.00000 0.00044 0.00044 2.02929 A29 2.06314 0.00001 0.00000 -0.00038 -0.00040 2.06275 A30 2.10722 0.00001 0.00000 0.00042 0.00042 2.10764 A31 2.10007 -0.00001 0.00000 0.00005 0.00006 2.10013 A32 2.06312 -0.00002 0.00000 0.00012 0.00011 2.06323 A33 2.10004 0.00000 0.00000 -0.00015 -0.00015 2.09989 A34 2.10697 0.00002 0.00000 0.00007 0.00008 2.10705 A35 1.68906 -0.00002 0.00000 -0.00062 -0.00062 1.68843 A36 1.65691 -0.00003 0.00000 -0.00129 -0.00131 1.65560 A37 1.71030 0.00002 0.00000 0.00167 0.00167 1.71197 A38 2.09236 0.00000 0.00000 0.00150 0.00149 2.09385 A39 2.09385 0.00001 0.00000 -0.00022 -0.00022 2.09363 A40 2.02928 -0.00001 0.00000 -0.00117 -0.00116 2.02812 A41 1.98173 0.00005 0.00000 0.00056 0.00052 1.98225 A42 1.92190 -0.00003 0.00000 -0.00135 -0.00135 1.92055 A43 1.87526 -0.00004 0.00000 0.00040 0.00042 1.87568 A44 1.91897 0.00000 0.00000 -0.00008 -0.00007 1.91890 A45 1.90346 0.00000 0.00000 0.00068 0.00069 1.90415 A46 1.85783 0.00001 0.00000 -0.00021 -0.00022 1.85761 A47 1.98185 0.00000 0.00000 -0.00003 -0.00006 1.98179 A48 1.87580 -0.00001 0.00000 -0.00108 -0.00107 1.87474 A49 1.92141 0.00001 0.00000 0.00045 0.00043 1.92184 A50 1.90370 0.00000 0.00000 0.00005 0.00005 1.90374 A51 1.91901 -0.00001 0.00000 0.00033 0.00035 1.91937 A52 1.85735 0.00000 0.00000 0.00028 0.00028 1.85762 A53 1.21969 -0.00005 0.00000 -0.00048 -0.00048 1.21921 A54 1.74626 -0.00001 0.00000 -0.00657 -0.00661 1.73965 A55 1.82554 -0.00001 0.00000 0.00563 0.00559 1.83113 D1 -3.12551 0.00000 0.00000 0.00222 0.00221 -3.12330 D2 0.00778 0.00000 0.00000 0.00193 0.00194 0.00971 D3 3.12484 0.00001 0.00000 -0.00089 -0.00089 3.12396 D4 -0.00820 0.00000 0.00000 -0.00028 -0.00028 -0.00848 D5 -1.55862 -0.00004 0.00000 -0.00190 -0.00189 -1.56051 D6 -0.00434 0.00000 0.00000 -0.00292 -0.00292 -0.00726 D7 1.95031 0.00002 0.00000 -0.00272 -0.00273 1.94758 D8 -2.68565 -0.00003 0.00000 -0.00464 -0.00465 -2.69030 D9 3.12676 0.00000 0.00000 -0.00328 -0.00327 3.12348 D10 -1.20178 0.00002 0.00000 -0.00308 -0.00308 -1.20486 D11 0.44544 -0.00002 0.00000 -0.00500 -0.00500 0.44045 D12 -0.00068 0.00000 0.00000 0.00265 0.00265 0.00197 D13 1.86413 -0.00005 0.00000 0.00471 0.00471 1.86884 D14 -2.64780 -0.00003 0.00000 0.00513 0.00512 -2.64267 D15 -1.86607 0.00004 0.00000 0.00537 0.00537 -1.86070 D16 -0.00125 -0.00001 0.00000 0.00743 0.00743 0.00618 D17 1.77000 0.00001 0.00000 0.00785 0.00784 1.77785 D18 2.64694 0.00003 0.00000 0.00497 0.00499 2.65193 D19 -1.77143 -0.00002 0.00000 0.00703 0.00704 -1.76438 D20 -0.00017 0.00000 0.00000 0.00745 0.00746 0.00728 D21 -0.94279 0.00000 0.00000 -0.00565 -0.00565 -0.94845 D22 -3.05403 0.00003 0.00000 -0.00444 -0.00443 -3.05846 D23 1.18048 0.00000 0.00000 -0.00517 -0.00516 1.17532 D24 1.00507 0.00001 0.00000 -0.00615 -0.00615 0.99893 D25 -1.10616 0.00004 0.00000 -0.00493 -0.00493 -1.11108 D26 3.12835 0.00001 0.00000 -0.00566 -0.00566 3.12269 D27 -3.05002 0.00001 0.00000 -0.00638 -0.00640 -3.05641 D28 1.12194 0.00003 0.00000 -0.00517 -0.00518 1.11676 D29 -0.92674 0.00001 0.00000 -0.00590 -0.00591 -0.93265 D30 -2.44096 0.00005 0.00000 0.01091 0.01093 -2.43003 D31 1.25466 0.00002 0.00000 0.00855 0.00855 1.26321 D32 0.00549 0.00000 0.00000 -0.00156 -0.00156 0.00393 D33 -3.12531 -0.00001 0.00000 -0.00079 -0.00079 -3.12610 D34 1.62127 -0.00003 0.00000 0.00318 0.00318 1.62445 D35 -1.95096 0.00002 0.00000 -0.00130 -0.00129 -1.95225 D36 1.20143 0.00000 0.00000 -0.00052 -0.00052 1.20091 D37 2.68612 0.00003 0.00000 -0.00358 -0.00358 2.68254 D38 -0.44468 0.00001 0.00000 -0.00281 -0.00281 -0.44749 D39 -1.98128 -0.00001 0.00000 0.00116 0.00117 -1.98012 D40 -1.00310 -0.00001 0.00000 -0.00661 -0.00661 -1.00971 D41 1.10738 -0.00001 0.00000 -0.00544 -0.00544 1.10193 D42 -3.12621 -0.00002 0.00000 -0.00661 -0.00662 -3.13282 D43 0.94466 0.00001 0.00000 -0.00609 -0.00609 0.93857 D44 3.05514 0.00001 0.00000 -0.00491 -0.00492 3.05022 D45 -1.17845 0.00000 0.00000 -0.00609 -0.00609 -1.18454 D46 3.05205 0.00000 0.00000 -0.00671 -0.00670 3.04534 D47 -1.12066 0.00000 0.00000 -0.00553 -0.00553 -1.12620 D48 0.92894 -0.00001 0.00000 -0.00671 -0.00671 0.92223 D49 1.64890 -0.00002 0.00000 -0.00552 -0.00552 1.64337 D50 -2.60492 0.00000 0.00000 -0.00520 -0.00521 -2.61013 D51 -0.25262 0.00003 0.00000 -0.00498 -0.00498 -0.25760 D52 -1.14899 -0.00001 0.00000 0.00027 0.00028 -1.14871 D53 1.82226 0.00002 0.00000 0.00082 0.00083 1.82309 D54 0.58826 -0.00005 0.00000 0.00149 0.00147 0.58974 D55 -2.72367 -0.00003 0.00000 0.00203 0.00202 -2.72165 D56 -2.95179 -0.00002 0.00000 -0.00021 -0.00021 -2.95200 D57 0.01946 0.00001 0.00000 0.00034 0.00033 0.01980 D58 1.19763 -0.00002 0.00000 -0.01001 -0.01001 1.18763 D59 -2.97846 -0.00002 0.00000 -0.01071 -0.01072 -2.98918 D60 -0.96243 -0.00002 0.00000 -0.01075 -0.01076 -0.97319 D61 -0.55906 0.00003 0.00000 -0.01066 -0.01065 -0.56971 D62 1.54803 0.00003 0.00000 -0.01137 -0.01136 1.53667 D63 -2.71913 0.00003 0.00000 -0.01141 -0.01140 -2.73053 D64 2.96660 0.00000 0.00000 -0.00903 -0.00903 2.95757 D65 -1.20948 0.00000 0.00000 -0.00974 -0.00974 -1.21923 D66 0.80654 0.00000 0.00000 -0.00978 -0.00978 0.79675 D67 -0.00136 0.00001 0.00000 0.00256 0.00256 0.00119 D68 2.96857 0.00006 0.00000 0.00284 0.00284 2.97141 D69 -2.97334 -0.00002 0.00000 0.00198 0.00198 -2.97136 D70 -0.00340 0.00003 0.00000 0.00226 0.00226 -0.00115 D71 1.15088 -0.00002 0.00000 0.00051 0.00051 1.15139 D72 -0.58889 0.00003 0.00000 0.00208 0.00209 -0.58679 D73 2.95391 0.00000 0.00000 0.00204 0.00204 2.95595 D74 -1.81835 -0.00006 0.00000 0.00025 0.00025 -1.81809 D75 2.72508 -0.00002 0.00000 0.00182 0.00184 2.72691 D76 -0.01531 -0.00004 0.00000 0.00178 0.00179 -0.01353 D77 -1.74167 -0.00001 0.00000 0.00287 0.00287 -1.73880 D78 1.22391 0.00003 0.00000 0.00316 0.00316 1.22707 D79 -1.19124 0.00001 0.00000 -0.00978 -0.00979 -1.20102 D80 0.96906 0.00002 0.00000 -0.01053 -0.01053 0.95853 D81 2.98560 0.00000 0.00000 -0.01127 -0.01126 2.97434 D82 0.56684 -0.00003 0.00000 -0.01100 -0.01101 0.55583 D83 2.72714 -0.00002 0.00000 -0.01174 -0.01175 2.71538 D84 -1.53951 -0.00004 0.00000 -0.01248 -0.01249 -1.55199 D85 -2.96161 0.00000 0.00000 -0.01078 -0.01077 -2.97238 D86 -0.80131 0.00001 0.00000 -0.01152 -0.01152 -0.81283 D87 1.21523 -0.00001 0.00000 -0.01226 -0.01225 1.20298 D88 -0.00535 0.00001 0.00000 0.01434 0.01434 0.00899 D89 -2.09667 0.00003 0.00000 0.01570 0.01569 -2.08098 D90 2.15602 0.00003 0.00000 0.01515 0.01513 2.17116 D91 -2.16724 0.00002 0.00000 0.01577 0.01578 -2.15146 D92 2.02463 0.00003 0.00000 0.01713 0.01713 2.04176 D93 -0.00587 0.00003 0.00000 0.01658 0.01657 0.01071 D94 2.08503 0.00000 0.00000 0.01568 0.01568 2.10072 D95 -0.00629 0.00001 0.00000 0.01704 0.01704 0.01076 D96 -2.03678 0.00001 0.00000 0.01650 0.01648 -2.02030 D97 0.58766 0.00001 0.00000 0.01095 0.01092 0.59858 D98 -1.60849 0.00001 0.00000 0.01044 0.01043 -1.59806 D99 2.61530 0.00001 0.00000 0.01005 0.01003 2.62533 D100 0.35500 0.00003 0.00000 -0.01497 -0.01496 0.34004 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.029085 0.001800 NO RMS Displacement 0.006271 0.001200 NO Predicted change in Energy=-1.768470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.049637 -7.135518 0.523563 2 8 0 -3.144607 -6.976831 -0.239893 3 8 0 1.020171 -6.773019 1.284219 4 6 0 -0.040944 -6.258675 0.969560 5 6 0 -0.557610 -4.863013 0.926648 6 6 0 -1.878258 -4.927000 0.441323 7 6 0 -2.179129 -6.363490 0.186672 8 6 0 -0.660287 -4.434199 3.046031 9 6 0 -1.444757 -5.530525 3.397670 10 6 0 -2.754230 -5.587535 2.913528 11 6 0 -3.203371 -4.545829 2.104537 12 6 0 -2.715359 -3.157682 2.339152 13 6 0 -1.290926 -3.095105 2.873850 14 1 0 0.421775 -4.440481 3.256412 15 1 0 -1.000501 -6.401752 3.902754 16 1 0 -3.351149 -6.504580 3.032614 17 1 0 -4.160211 -4.640795 1.565445 18 1 0 -2.796532 -2.556746 1.394795 19 1 0 -1.297994 -2.593754 3.882139 20 1 0 -0.658138 -2.453653 2.204729 21 1 0 -3.409705 -2.676623 3.083458 22 1 0 0.128927 -4.019871 0.817491 23 1 0 -2.398168 -4.144693 -0.117602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.235386 0.000000 3 O 2.234750 4.439576 0.000000 4 C 1.408981 3.407528 1.220462 0.000000 5 C 2.359841 3.538587 2.503073 1.488844 0.000000 6 C 2.360282 2.503897 3.538242 2.329832 1.408455 7 C 1.408999 1.220775 3.407029 2.279415 2.329876 8 C 3.716392 4.840880 3.376092 2.832672 2.164765 9 C 3.315511 4.267687 3.476541 2.897690 2.708976 10 C 3.318708 3.467938 4.278566 3.404609 3.049223 11 C 3.720826 3.377806 4.844750 3.771334 2.913431 12 C 4.679122 4.628350 5.304501 4.317920 3.091796 13 C 4.680492 5.310303 4.625489 3.898326 2.730356 14 H 4.110565 5.601455 3.112612 2.957977 2.562329 15 H 3.458289 4.699939 3.328315 3.089474 3.379509 16 H 3.462712 3.312851 4.715653 3.908211 3.864413 17 H 4.121266 3.122140 5.609084 4.465531 3.665539 18 H 4.977534 4.725517 5.688269 4.634475 3.248199 19 H 5.654143 6.293845 5.439607 4.847157 3.799030 20 H 4.989935 5.711203 4.724509 4.047809 2.729214 21 H 5.657273 5.441206 6.296152 5.352402 4.191250 22 H 3.344049 4.536264 2.931207 2.250382 1.092765 23 H 3.342853 2.931404 4.534120 3.347737 2.234747 6 7 8 9 10 6 C 0.000000 7 C 1.489589 0.000000 8 C 2.917330 3.768950 0.000000 9 C 3.048303 3.397593 1.393188 0.000000 10 C 2.704705 2.892851 2.394231 1.397270 0.000000 11 C 2.160439 2.833932 2.714065 2.394690 1.393322 12 C 2.726349 3.898451 2.520416 2.892278 2.497119 13 C 3.101288 4.323444 1.490142 2.495861 2.890509 14 H 3.667640 4.459368 1.102341 2.166123 3.394158 15 H 3.863530 3.898704 2.172783 1.100686 2.171885 16 H 3.372381 3.081058 3.395202 2.171723 1.100665 17 H 2.559858 2.965363 3.805823 3.394460 2.165739 18 H 2.714855 4.041293 3.288609 3.831731 3.390283 19 H 4.197613 5.351988 2.119665 2.980079 3.467211 20 H 3.273490 4.655404 2.151826 3.392494 3.836302 21 H 3.793469 4.847543 3.263399 3.479153 2.988634 22 H 2.234542 3.349269 2.400191 3.378739 3.894038 23 H 1.093027 2.250249 3.621136 3.897007 3.375844 11 12 13 14 15 11 C 0.000000 12 C 1.490017 0.000000 13 C 2.520691 1.522769 0.000000 14 H 3.805206 3.511203 2.211275 0.000000 15 H 3.395684 3.988682 3.475184 2.507431 0.000000 16 H 2.172526 3.476614 3.986758 4.306453 2.508638 17 H 1.102352 2.210394 3.511961 4.888158 4.306710 18 H 2.150744 1.122285 2.178137 4.167922 4.929468 19 H 3.255906 2.169734 1.126077 2.599911 3.819656 20 H 3.296277 2.178505 1.122321 2.493940 4.311379 21 H 2.120092 1.125844 2.169859 4.221534 4.511330 22 H 3.610724 3.338980 2.664542 2.492190 4.058055 23 H 2.397325 2.666542 3.358036 4.407215 4.817785 16 17 18 19 20 16 H 0.000000 17 H 2.506164 0.000000 18 H 4.309924 2.496398 0.000000 19 H 4.497965 4.213042 2.904111 0.000000 20 H 4.934339 4.178131 2.288962 1.800763 0.000000 21 H 3.828742 2.593374 1.800537 2.259222 2.897068 22 H 4.815752 4.397918 3.321494 3.669057 2.235384 23 H 4.049827 2.486677 2.228815 4.428738 3.358651 21 22 23 21 H 0.000000 22 H 4.411444 0.000000 23 H 3.664045 2.697441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.156380 -0.002008 0.218727 2 8 0 -1.952192 2.218335 0.059570 3 8 0 -1.950242 -2.221239 0.055537 4 6 0 -1.467498 -1.140909 -0.243415 5 6 0 -0.277435 -0.704331 -1.024317 6 6 0 -0.278725 0.704123 -1.024945 7 6 0 -1.468876 1.138505 -0.241538 8 6 0 1.303636 -1.355795 0.303093 9 6 0 0.847988 -0.691501 1.439786 10 6 0 0.850033 0.705751 1.432967 11 6 0 1.306173 1.358235 0.289487 12 6 0 2.400625 0.757378 -0.523715 13 6 0 2.403479 -0.765332 -0.510680 14 1 0 1.151040 -2.442791 0.201548 15 1 0 0.350568 -1.242616 2.252410 16 1 0 0.353253 1.265988 2.239694 17 1 0 1.159338 2.445315 0.180501 18 1 0 2.344168 1.131073 -1.580450 19 1 0 3.376730 -1.127833 -0.075451 20 1 0 2.359745 -1.157755 -1.561249 21 1 0 3.376750 1.131190 -0.105422 22 1 0 0.145266 -1.348718 -1.799060 23 1 0 0.137250 1.348708 -1.803523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578594 0.8571687 0.6503805 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5562712958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001236 0.000057 -0.000201 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515006161514E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000242095 -0.000075046 -0.000052721 2 8 0.000459519 0.000226543 0.000243155 3 8 0.000199437 -0.000122169 0.000089741 4 6 -0.000176066 0.000056984 0.000022118 5 6 -0.000082494 0.000182175 0.000119781 6 6 -0.000071228 -0.000097934 -0.000103990 7 6 -0.000162991 -0.000116414 -0.000184943 8 6 0.000053733 -0.000405997 0.000087144 9 6 0.000116582 0.000075616 -0.000159595 10 6 0.000037588 0.000052218 -0.000210291 11 6 -0.000145596 -0.000600047 0.000147313 12 6 0.000059456 0.000271483 -0.000008619 13 6 0.000029823 0.000147301 -0.000019423 14 1 -0.000007172 -0.000039918 0.000009209 15 1 -0.000003728 0.000060308 -0.000035639 16 1 -0.000049467 0.000073894 0.000083410 17 1 -0.000020631 -0.000077327 -0.000062820 18 1 -0.000005305 0.000145474 -0.000100540 19 1 0.000003160 0.000071968 0.000059436 20 1 0.000007984 0.000005129 -0.000079537 21 1 -0.000067238 0.000099043 0.000147722 22 1 0.000070594 0.000055800 -0.000017042 23 1 -0.000003866 0.000010916 0.000026132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600047 RMS 0.000149182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562204 RMS 0.000077166 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 35 36 40 41 42 43 46 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06558 0.00093 0.00409 0.00523 0.00740 Eigenvalues --- 0.01131 0.01818 0.01961 0.02065 0.02532 Eigenvalues --- 0.03020 0.03064 0.03212 0.03305 0.03599 Eigenvalues --- 0.03873 0.04244 0.05008 0.05216 0.05596 Eigenvalues --- 0.05992 0.06477 0.06716 0.07118 0.07450 Eigenvalues --- 0.07491 0.08227 0.09102 0.09706 0.10259 Eigenvalues --- 0.10863 0.11740 0.13664 0.13746 0.14869 Eigenvalues --- 0.15923 0.18453 0.18731 0.21008 0.25036 Eigenvalues --- 0.26476 0.28427 0.29371 0.30032 0.30932 Eigenvalues --- 0.31316 0.31443 0.31780 0.32350 0.32693 Eigenvalues --- 0.33006 0.33093 0.34114 0.34400 0.35647 Eigenvalues --- 0.38519 0.41649 0.43629 0.49202 0.52123 Eigenvalues --- 0.61707 0.97175 1.030051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D19 D55 1 0.50551 0.46534 -0.14968 0.14515 -0.14224 D61 D18 D62 D75 D54 1 0.14110 0.14053 0.13484 0.13417 -0.13131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00268 -0.01813 0.00000 -0.06558 2 R2 0.00273 -0.01627 0.00005 0.00093 3 R3 0.00016 -0.01344 -0.00003 0.00409 4 R4 0.00027 -0.01761 -0.00001 0.00523 5 R5 0.00543 -0.01822 0.00004 0.00740 6 R6 0.06879 -0.14968 0.00004 0.01131 7 R7 -0.17336 0.50551 0.00000 0.01818 8 R8 0.01231 -0.00654 0.00000 0.01961 9 R9 0.01093 -0.01580 0.00000 0.02065 10 R10 -0.18365 0.46534 0.00000 0.02532 11 R11 0.01227 -0.01151 0.00000 0.03020 12 R12 0.44172 -0.00299 0.00001 0.03064 13 R13 0.04829 -0.11369 0.00001 0.03212 14 R14 0.01449 -0.01312 -0.00001 0.03305 15 R15 0.00695 -0.00586 0.00000 0.03599 16 R16 -0.03703 0.06996 0.00000 0.03873 17 R17 -0.00285 0.00026 -0.00001 0.04244 18 R18 0.04556 -0.09664 0.00000 0.05008 19 R19 -0.01004 0.00035 0.00000 0.05216 20 R20 0.02148 0.00351 0.00000 0.05596 21 R21 0.00695 0.00022 -0.00005 0.05992 22 R22 0.00378 -0.01101 0.00000 0.06477 23 R23 -0.00144 0.00180 0.00002 0.06716 24 R24 -0.00280 0.00200 -0.00003 0.07118 25 R25 -0.00248 -0.00015 -0.00002 0.07450 26 R26 -0.00767 -0.01023 -0.00004 0.07491 27 R27 0.25639 0.10342 0.00003 0.08227 28 A1 0.01210 -0.02417 -0.00012 0.09102 29 A2 0.00024 -0.00267 0.00008 0.09706 30 A3 0.00334 -0.00499 0.00005 0.10259 31 A4 -0.00366 0.00774 -0.00002 0.10863 32 A5 -0.00734 0.01882 -0.00004 0.11740 33 A6 0.07234 -0.03884 -0.00015 0.13664 34 A7 -0.02206 0.02786 0.00000 0.13746 35 A8 -0.00071 -0.02173 0.00007 0.14869 36 A9 -0.05293 0.02834 0.00006 0.15923 37 A10 0.09167 -0.08577 0.00004 0.18453 38 A11 -0.01132 0.01612 -0.00003 0.18731 39 A12 -0.00647 0.00495 0.00009 0.21008 40 A13 -0.04923 0.01918 -0.00003 0.25036 41 A14 0.08276 -0.00379 0.00040 0.26476 42 A15 -0.02703 0.01212 -0.00003 0.28427 43 A16 0.09614 -0.08899 0.00017 0.29371 44 A17 -0.00152 -0.00477 -0.00003 0.30032 45 A18 0.00332 -0.00504 -0.00010 0.30932 46 A19 0.06031 0.03002 0.00010 0.31316 47 A20 -0.00182 0.00962 0.00004 0.31443 48 A21 0.05649 -0.02231 0.00018 0.31780 49 A22 -0.10607 0.01680 -0.00017 0.32350 50 A23 0.07030 -0.07326 0.00001 0.32693 51 A24 0.06667 -0.04004 -0.00018 0.33006 52 A25 0.02003 -0.05933 -0.00026 0.33093 53 A26 -0.04440 0.02524 -0.00013 0.34114 54 A27 -0.01514 0.02869 0.00014 0.34400 55 A28 -0.00173 0.01331 0.00042 0.35647 56 A29 -0.01937 0.02562 0.00000 0.38519 57 A30 -0.00406 0.01029 0.00010 0.41649 58 A31 0.02696 -0.03701 -0.00008 0.43629 59 A32 -0.01263 0.02090 -0.00007 0.49202 60 A33 0.02877 -0.04629 -0.00002 0.52123 61 A34 -0.01315 0.02429 0.00008 0.61707 62 A35 0.07934 -0.08739 0.00051 0.97175 63 A36 0.05437 -0.01267 -0.00037 1.03005 64 A37 0.02257 -0.05359 0.000001000.00000 65 A38 -0.04253 0.02395 0.000001000.00000 66 A39 -0.01710 0.01436 0.000001000.00000 67 A40 -0.00165 0.02214 0.000001000.00000 68 A41 -0.01751 0.00491 0.000001000.00000 69 A42 -0.00337 0.00543 0.000001000.00000 70 A43 0.01016 -0.01702 0.000001000.00000 71 A44 0.00484 0.00179 0.000001000.00000 72 A45 0.00308 0.00871 0.000001000.00000 73 A46 0.00436 -0.00483 0.000001000.00000 74 A47 -0.01559 0.03136 0.000001000.00000 75 A48 0.00659 -0.02686 0.000001000.00000 76 A49 -0.00764 0.01614 0.000001000.00000 77 A50 0.00453 -0.00573 0.000001000.00000 78 A51 0.01057 -0.00631 0.000001000.00000 79 A52 0.00269 -0.01209 0.000001000.00000 80 A53 -0.06837 0.07535 0.000001000.00000 81 A54 -0.03794 0.03866 0.000001000.00000 82 A55 -0.06739 0.07064 0.000001000.00000 83 D1 -0.00248 -0.07965 0.000001000.00000 84 D2 -0.01056 -0.07203 0.000001000.00000 85 D3 0.00351 0.04067 0.000001000.00000 86 D4 0.00493 0.05808 0.000001000.00000 87 D5 0.09637 0.03026 0.000001000.00000 88 D6 0.01249 0.05864 0.000001000.00000 89 D7 0.03846 0.02523 0.000001000.00000 90 D8 0.18569 -0.09347 0.000001000.00000 91 D9 0.00231 0.06818 0.000001000.00000 92 D10 0.02828 0.03477 0.000001000.00000 93 D11 0.17551 -0.08393 0.000001000.00000 94 D12 -0.00907 -0.02220 0.000001000.00000 95 D13 0.07682 -0.01758 0.000001000.00000 96 D14 0.17574 -0.12243 0.000001000.00000 97 D15 -0.08728 0.02267 0.000001000.00000 98 D16 -0.00139 0.02729 0.000001000.00000 99 D17 0.09753 -0.07757 0.000001000.00000 100 D18 -0.18322 0.14053 0.000001000.00000 101 D19 -0.09734 0.14515 0.000001000.00000 102 D20 0.00159 0.04029 0.000001000.00000 103 D21 -0.03290 -0.00796 0.000001000.00000 104 D22 -0.01216 -0.01368 0.000001000.00000 105 D23 -0.02727 -0.00917 0.000001000.00000 106 D24 -0.01147 -0.01013 0.000001000.00000 107 D25 0.00927 -0.01585 0.000001000.00000 108 D26 -0.00584 -0.01134 0.000001000.00000 109 D27 -0.03339 -0.01705 0.000001000.00000 110 D28 -0.01265 -0.02276 0.000001000.00000 111 D29 -0.02776 -0.01825 0.000001000.00000 112 D30 -0.06877 0.12119 0.000001000.00000 113 D31 0.12474 -0.05925 0.000001000.00000 114 D32 0.00284 -0.02111 0.000001000.00000 115 D33 0.00462 0.00101 0.000001000.00000 116 D34 0.03020 0.01650 0.000001000.00000 117 D35 -0.01982 -0.03014 0.000001000.00000 118 D36 -0.01805 -0.00801 0.000001000.00000 119 D37 -0.17727 0.07458 0.000001000.00000 120 D38 -0.17549 0.09671 0.000001000.00000 121 D39 -0.14991 0.11219 0.000001000.00000 122 D40 0.01820 -0.03696 0.000001000.00000 123 D41 -0.00146 -0.02975 0.000001000.00000 124 D42 0.01176 -0.01873 0.000001000.00000 125 D43 0.03783 -0.01926 0.000001000.00000 126 D44 0.01817 -0.01206 0.000001000.00000 127 D45 0.03139 -0.00103 0.000001000.00000 128 D46 0.03564 -0.02463 0.000001000.00000 129 D47 0.01598 -0.01743 0.000001000.00000 130 D48 0.02920 -0.00640 0.000001000.00000 131 D49 -0.05526 0.06315 0.000001000.00000 132 D50 -0.05140 0.05775 0.000001000.00000 133 D51 -0.05217 0.06794 0.000001000.00000 134 D52 0.03117 -0.04568 0.000001000.00000 135 D53 0.05721 -0.05661 0.000001000.00000 136 D54 0.14211 -0.13131 0.000001000.00000 137 D55 0.16814 -0.14224 0.000001000.00000 138 D56 -0.03231 0.06264 0.000001000.00000 139 D57 -0.00628 0.05171 0.000001000.00000 140 D58 -0.04531 0.03630 0.000001000.00000 141 D59 -0.04476 0.03004 0.000001000.00000 142 D60 -0.04189 0.00920 0.000001000.00000 143 D61 -0.15890 0.14110 0.000001000.00000 144 D62 -0.15835 0.13484 0.000001000.00000 145 D63 -0.15548 0.11400 0.000001000.00000 146 D64 0.01174 -0.04914 0.000001000.00000 147 D65 0.01229 -0.05541 0.000001000.00000 148 D66 0.01515 -0.07624 0.000001000.00000 149 D67 0.01417 -0.00495 0.000001000.00000 150 D68 0.03225 -0.00955 0.000001000.00000 151 D69 -0.00863 0.00120 0.000001000.00000 152 D70 0.00944 -0.00341 0.000001000.00000 153 D71 -0.04426 0.05981 0.000001000.00000 154 D72 -0.14686 0.12233 0.000001000.00000 155 D73 0.02726 -0.05410 0.000001000.00000 156 D74 -0.06669 0.07165 0.000001000.00000 157 D75 -0.16930 0.13417 0.000001000.00000 158 D76 0.00482 -0.04226 0.000001000.00000 159 D77 -0.05534 0.07316 0.000001000.00000 160 D78 -0.03662 0.06787 0.000001000.00000 161 D79 -0.00120 0.00083 0.000001000.00000 162 D80 -0.01022 0.01094 0.000001000.00000 163 D81 -0.00118 -0.00137 0.000001000.00000 164 D82 0.11616 -0.10444 0.000001000.00000 165 D83 0.10715 -0.09432 0.000001000.00000 166 D84 0.11618 -0.10664 0.000001000.00000 167 D85 -0.05465 0.06384 0.000001000.00000 168 D86 -0.06366 0.07395 0.000001000.00000 169 D87 -0.05463 0.06164 0.000001000.00000 170 D88 0.02987 -0.02436 0.000001000.00000 171 D89 0.02843 -0.00657 0.000001000.00000 172 D90 0.01658 0.01488 0.000001000.00000 173 D91 0.04333 -0.03644 0.000001000.00000 174 D92 0.04189 -0.01866 0.000001000.00000 175 D93 0.03004 0.00280 0.000001000.00000 176 D94 0.03356 -0.03666 0.000001000.00000 177 D95 0.03212 -0.01888 0.000001000.00000 178 D96 0.02027 0.00258 0.000001000.00000 179 D97 0.01365 0.05658 0.000001000.00000 180 D98 0.03152 0.00939 0.000001000.00000 181 D99 0.01903 0.02640 0.000001000.00000 182 D100 -0.12172 0.03507 0.000001000.00000 RFO step: Lambda0=3.966457024D-11 Lambda=-6.14022126D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413738 RMS(Int)= 0.00001291 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66259 0.00005 0.00000 0.00012 0.00013 2.66271 R2 2.66262 -0.00017 0.00000 -0.00024 -0.00024 2.66239 R3 2.30693 -0.00056 0.00000 -0.00043 -0.00043 2.30651 R4 2.30634 0.00025 0.00000 0.00021 0.00021 2.30655 R5 2.81351 0.00011 0.00000 0.00066 0.00066 2.81416 R6 2.66160 0.00005 0.00000 0.00013 0.00013 2.66172 R7 4.09081 -0.00011 0.00000 -0.00158 -0.00158 4.08923 R8 2.06503 0.00009 0.00000 0.00028 0.00028 2.06530 R9 2.81491 -0.00009 0.00000 -0.00027 -0.00027 2.81464 R10 4.08264 0.00003 0.00000 0.00176 0.00175 4.08439 R11 2.06552 0.00000 0.00000 -0.00006 -0.00006 2.06547 R12 5.82236 -0.00004 0.00000 -0.00018 -0.00018 5.82218 R13 2.63274 -0.00018 0.00000 -0.00042 -0.00042 2.63232 R14 2.81596 0.00026 0.00000 0.00073 0.00072 2.81668 R15 2.08312 -0.00001 0.00000 0.00003 0.00003 2.08316 R16 2.64046 0.00004 0.00000 0.00006 0.00007 2.64052 R17 2.08000 -0.00007 0.00000 -0.00014 -0.00014 2.07986 R18 2.63300 -0.00015 0.00000 -0.00049 -0.00049 2.63251 R19 2.07996 -0.00002 0.00000 -0.00011 -0.00011 2.07985 R20 2.81572 0.00049 0.00000 0.00108 0.00109 2.81681 R21 2.08314 0.00006 0.00000 0.00008 0.00008 2.08323 R22 2.87762 0.00010 0.00000 0.00044 0.00044 2.87806 R23 2.12081 0.00016 0.00000 0.00026 0.00026 2.12107 R24 2.12754 0.00018 0.00000 0.00056 0.00056 2.12810 R25 2.12798 0.00009 0.00000 0.00011 0.00011 2.12809 R26 2.12088 0.00005 0.00000 0.00025 0.00026 2.12114 R27 4.22426 -0.00001 0.00000 -0.00757 -0.00756 4.21670 A1 1.88450 -0.00004 0.00000 -0.00020 -0.00021 1.88429 A2 2.02837 -0.00002 0.00000 -0.00008 -0.00008 2.02829 A3 1.90267 0.00000 0.00000 0.00007 0.00007 1.90274 A4 2.35210 0.00002 0.00000 0.00002 0.00002 2.35212 A5 1.86788 -0.00006 0.00000 -0.00028 -0.00028 1.86760 A6 1.74562 -0.00006 0.00000 0.00122 0.00122 1.74684 A7 2.10381 0.00002 0.00000 -0.00064 -0.00063 2.10318 A8 1.87746 0.00005 0.00000 -0.00031 -0.00031 1.87715 A9 2.20151 0.00004 0.00000 0.00035 0.00034 2.20185 A10 1.54555 -0.00001 0.00000 0.00027 0.00027 1.54582 A11 1.86723 -0.00002 0.00000 0.00004 0.00004 1.86726 A12 1.87740 -0.00002 0.00000 0.00039 0.00038 1.87778 A13 2.20148 0.00002 0.00000 0.00008 0.00008 2.20155 A14 1.74961 -0.00002 0.00000 -0.00186 -0.00186 1.74775 A15 2.10217 0.00000 0.00000 0.00071 0.00071 2.10289 A16 1.54644 0.00003 0.00000 -0.00025 -0.00024 1.54619 A17 2.02889 -0.00012 0.00000 -0.00038 -0.00038 2.02852 A18 1.90245 0.00012 0.00000 0.00038 0.00038 1.90283 A19 1.62982 -0.00004 0.00000 -0.00403 -0.00402 1.62580 A20 2.35179 0.00000 0.00000 0.00000 0.00000 2.35179 A21 1.56970 -0.00001 0.00000 0.00216 0.00216 1.57186 A22 1.53387 0.00000 0.00000 0.00053 0.00052 1.53440 A23 1.68901 -0.00002 0.00000 -0.00044 -0.00044 1.68856 A24 1.65586 0.00000 0.00000 -0.00089 -0.00090 1.65496 A25 1.71041 0.00001 0.00000 0.00058 0.00058 1.71099 A26 2.09211 0.00002 0.00000 0.00108 0.00107 2.09318 A27 2.09447 0.00000 0.00000 -0.00041 -0.00041 2.09406 A28 2.02929 -0.00001 0.00000 -0.00036 -0.00036 2.02893 A29 2.06275 0.00008 0.00000 0.00034 0.00034 2.06309 A30 2.10764 -0.00006 0.00000 -0.00034 -0.00034 2.10730 A31 2.10013 -0.00002 0.00000 -0.00003 -0.00002 2.10011 A32 2.06323 0.00003 0.00000 -0.00001 -0.00001 2.06322 A33 2.09989 0.00002 0.00000 0.00022 0.00023 2.10012 A34 2.10705 -0.00004 0.00000 -0.00021 -0.00021 2.10684 A35 1.68843 -0.00002 0.00000 0.00002 0.00003 1.68846 A36 1.65560 -0.00002 0.00000 0.00090 0.00089 1.65649 A37 1.71197 0.00002 0.00000 -0.00094 -0.00094 1.71103 A38 2.09385 -0.00001 0.00000 -0.00086 -0.00086 2.09299 A39 2.09363 0.00000 0.00000 0.00015 0.00015 2.09378 A40 2.02812 0.00002 0.00000 0.00071 0.00072 2.02884 A41 1.98225 -0.00010 0.00000 -0.00032 -0.00033 1.98192 A42 1.92055 0.00006 0.00000 0.00087 0.00087 1.92142 A43 1.87568 0.00007 0.00000 -0.00019 -0.00018 1.87549 A44 1.91890 0.00001 0.00000 -0.00002 -0.00001 1.91889 A45 1.90415 -0.00002 0.00000 -0.00052 -0.00051 1.90363 A46 1.85761 -0.00002 0.00000 0.00018 0.00018 1.85779 A47 1.98179 -0.00001 0.00000 0.00006 0.00005 1.98184 A48 1.87474 0.00003 0.00000 0.00077 0.00078 1.87552 A49 1.92184 -0.00001 0.00000 -0.00034 -0.00034 1.92150 A50 1.90374 -0.00002 0.00000 -0.00005 -0.00005 1.90370 A51 1.91937 0.00002 0.00000 -0.00033 -0.00031 1.91905 A52 1.85762 0.00000 0.00000 -0.00011 -0.00011 1.85751 A53 1.21921 -0.00003 0.00000 0.00044 0.00044 1.21964 A54 1.73965 -0.00001 0.00000 0.00445 0.00443 1.74408 A55 1.83113 0.00003 0.00000 -0.00371 -0.00373 1.82740 D1 -3.12330 0.00000 0.00000 -0.00019 -0.00019 -3.12348 D2 0.00971 -0.00001 0.00000 -0.00011 -0.00011 0.00960 D3 3.12396 0.00003 0.00000 -0.00051 -0.00051 3.12344 D4 -0.00848 -0.00001 0.00000 -0.00093 -0.00093 -0.00940 D5 -1.56051 -0.00001 0.00000 -0.00012 -0.00012 -1.56063 D6 -0.00726 0.00002 0.00000 0.00115 0.00115 -0.00611 D7 1.94758 0.00004 0.00000 0.00122 0.00121 1.94879 D8 -2.69030 0.00000 0.00000 0.00213 0.00213 -2.68817 D9 3.12348 0.00002 0.00000 0.00125 0.00125 3.12473 D10 -1.20486 0.00003 0.00000 0.00131 0.00131 -1.20355 D11 0.44045 0.00000 0.00000 0.00223 0.00223 0.44267 D12 0.00197 -0.00003 0.00000 -0.00166 -0.00165 0.00032 D13 1.86884 -0.00006 0.00000 -0.00358 -0.00358 1.86526 D14 -2.64267 -0.00004 0.00000 -0.00356 -0.00356 -2.64623 D15 -1.86070 0.00004 0.00000 -0.00279 -0.00279 -1.86348 D16 0.00618 0.00000 0.00000 -0.00472 -0.00471 0.00146 D17 1.77785 0.00003 0.00000 -0.00469 -0.00469 1.77315 D18 2.65193 -0.00002 0.00000 -0.00306 -0.00305 2.64888 D19 -1.76438 -0.00005 0.00000 -0.00498 -0.00498 -1.76936 D20 0.00728 -0.00002 0.00000 -0.00496 -0.00495 0.00233 D21 -0.94845 0.00001 0.00000 0.00383 0.00383 -0.94462 D22 -3.05846 0.00000 0.00000 0.00298 0.00298 -3.05548 D23 1.17532 0.00000 0.00000 0.00343 0.00343 1.17875 D24 0.99893 -0.00006 0.00000 0.00393 0.00393 1.00286 D25 -1.11108 -0.00008 0.00000 0.00308 0.00308 -1.10801 D26 3.12269 -0.00007 0.00000 0.00353 0.00353 3.12622 D27 -3.05641 0.00000 0.00000 0.00433 0.00433 -3.05208 D28 1.11676 -0.00002 0.00000 0.00348 0.00348 1.12024 D29 -0.93265 -0.00001 0.00000 0.00393 0.00393 -0.92872 D30 -2.43003 0.00001 0.00000 -0.00669 -0.00668 -2.43671 D31 1.26321 0.00002 0.00000 -0.00526 -0.00526 1.25796 D32 0.00393 0.00003 0.00000 0.00165 0.00165 0.00558 D33 -3.12610 -0.00003 0.00000 0.00113 0.00113 -3.12497 D34 1.62445 -0.00001 0.00000 -0.00243 -0.00243 1.62202 D35 -1.95225 0.00007 0.00000 0.00197 0.00197 -1.95027 D36 1.20091 0.00001 0.00000 0.00145 0.00145 1.20236 D37 2.68254 0.00004 0.00000 0.00322 0.00322 2.68576 D38 -0.44749 -0.00001 0.00000 0.00270 0.00270 -0.44479 D39 -1.98012 0.00000 0.00000 -0.00086 -0.00086 -1.98098 D40 -1.00971 0.00005 0.00000 0.00412 0.00412 -1.00559 D41 1.10193 0.00004 0.00000 0.00342 0.00341 1.10535 D42 -3.13282 0.00005 0.00000 0.00417 0.00417 -3.12865 D43 0.93857 0.00001 0.00000 0.00352 0.00351 0.94209 D44 3.05022 0.00000 0.00000 0.00281 0.00281 3.05303 D45 -1.18454 0.00002 0.00000 0.00357 0.00357 -1.18097 D46 3.04534 0.00002 0.00000 0.00405 0.00405 3.04939 D47 -1.12620 0.00001 0.00000 0.00334 0.00334 -1.12286 D48 0.92223 0.00002 0.00000 0.00410 0.00410 0.92633 D49 1.64337 0.00009 0.00000 0.00346 0.00346 1.64683 D50 -2.61013 -0.00003 0.00000 0.00311 0.00310 -2.60702 D51 -0.25760 -0.00003 0.00000 0.00297 0.00297 -0.25463 D52 -1.14871 0.00000 0.00000 -0.00022 -0.00021 -1.14892 D53 1.82309 0.00002 0.00000 -0.00041 -0.00040 1.82268 D54 0.58974 -0.00001 0.00000 -0.00130 -0.00130 0.58844 D55 -2.72165 0.00000 0.00000 -0.00149 -0.00149 -2.72314 D56 -2.95200 0.00001 0.00000 -0.00052 -0.00052 -2.95252 D57 0.01980 0.00002 0.00000 -0.00071 -0.00071 0.01908 D58 1.18763 0.00001 0.00000 0.00658 0.00658 1.19421 D59 -2.98918 0.00000 0.00000 0.00710 0.00710 -2.98208 D60 -0.97319 0.00001 0.00000 0.00722 0.00722 -0.96597 D61 -0.56971 0.00004 0.00000 0.00743 0.00743 -0.56228 D62 1.53667 0.00002 0.00000 0.00794 0.00795 1.54462 D63 -2.73053 0.00003 0.00000 0.00807 0.00807 -2.72246 D64 2.95757 0.00002 0.00000 0.00671 0.00671 2.96428 D65 -1.21923 0.00000 0.00000 0.00722 0.00722 -1.21201 D66 0.79675 0.00001 0.00000 0.00735 0.00734 0.80410 D67 0.00119 0.00003 0.00000 -0.00175 -0.00175 -0.00055 D68 2.97141 0.00005 0.00000 -0.00174 -0.00174 2.96966 D69 -2.97136 0.00002 0.00000 -0.00153 -0.00153 -2.97289 D70 -0.00115 0.00004 0.00000 -0.00152 -0.00152 -0.00267 D71 1.15139 -0.00005 0.00000 -0.00012 -0.00012 1.15126 D72 -0.58679 -0.00001 0.00000 -0.00100 -0.00100 -0.58779 D73 2.95595 -0.00004 0.00000 -0.00118 -0.00118 2.95477 D74 -1.81809 -0.00007 0.00000 -0.00018 -0.00018 -1.81827 D75 2.72691 -0.00004 0.00000 -0.00106 -0.00105 2.72587 D76 -0.01353 -0.00006 0.00000 -0.00123 -0.00123 -0.01476 D77 -1.73880 0.00003 0.00000 -0.00171 -0.00171 -1.74051 D78 1.22707 0.00006 0.00000 -0.00168 -0.00168 1.22539 D79 -1.20102 0.00000 0.00000 0.00655 0.00655 -1.19447 D80 0.95853 0.00000 0.00000 0.00697 0.00697 0.96550 D81 2.97434 0.00004 0.00000 0.00753 0.00754 2.98187 D82 0.55583 -0.00003 0.00000 0.00695 0.00695 0.56278 D83 2.71538 -0.00003 0.00000 0.00737 0.00736 2.72275 D84 -1.55199 0.00001 0.00000 0.00794 0.00793 -1.54406 D85 -2.97238 0.00000 0.00000 0.00701 0.00701 -2.96537 D86 -0.81283 -0.00001 0.00000 0.00743 0.00743 -0.80540 D87 1.20298 0.00003 0.00000 0.00799 0.00800 1.21097 D88 0.00899 0.00000 0.00000 -0.00953 -0.00953 -0.00054 D89 -2.08098 -0.00001 0.00000 -0.01052 -0.01052 -2.09150 D90 2.17116 -0.00001 0.00000 -0.01018 -0.01018 2.16097 D91 -2.15146 -0.00002 0.00000 -0.01043 -0.01043 -2.16189 D92 2.04176 -0.00004 0.00000 -0.01142 -0.01142 2.03034 D93 0.01071 -0.00003 0.00000 -0.01107 -0.01108 -0.00037 D94 2.10072 0.00001 0.00000 -0.01034 -0.01034 2.09038 D95 0.01076 -0.00001 0.00000 -0.01133 -0.01133 -0.00058 D96 -2.02030 0.00000 0.00000 -0.01099 -0.01099 -2.03129 D97 0.59858 -0.00005 0.00000 -0.00738 -0.00739 0.59119 D98 -1.59806 -0.00004 0.00000 -0.00699 -0.00699 -1.60505 D99 2.62533 -0.00002 0.00000 -0.00670 -0.00671 2.61862 D100 0.34004 0.00001 0.00000 0.01003 0.01003 0.35007 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.019706 0.001800 NO RMS Displacement 0.004137 0.001200 NO Predicted change in Energy=-3.080501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.052553 -7.135902 0.523331 2 8 0 -3.144586 -6.971276 -0.245286 3 8 0 1.016449 -6.779230 1.289188 4 6 0 -0.042566 -6.261830 0.972040 5 6 0 -0.555452 -4.864429 0.928327 6 6 0 -1.875660 -4.925213 0.441202 7 6 0 -2.178984 -6.360618 0.184193 8 6 0 -0.660494 -4.432855 3.046179 9 6 0 -1.444052 -5.529486 3.398015 10 6 0 -2.753077 -5.588725 2.912828 11 6 0 -3.203501 -4.547594 2.104256 12 6 0 -2.718395 -3.158335 2.341938 13 6 0 -1.291344 -3.093946 2.870068 14 1 0 0.421256 -4.438021 3.258280 15 1 0 -0.999057 -6.399625 3.904168 16 1 0 -3.348489 -6.506824 3.030808 17 1 0 -4.159221 -4.644371 1.563413 18 1 0 -2.806001 -2.553066 1.400766 19 1 0 -1.293565 -2.586616 3.875449 20 1 0 -0.661202 -2.456631 2.194301 21 1 0 -3.410274 -2.682650 3.092416 22 1 0 0.134095 -4.023570 0.819068 23 1 0 -2.393968 -4.140554 -0.115853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234832 0.000000 3 O 2.234843 4.439111 0.000000 4 C 1.409048 3.407010 1.220573 0.000000 5 C 2.360237 3.538331 2.503509 1.489192 0.000000 6 C 2.360380 2.503559 3.538468 2.329929 1.408523 7 C 1.408873 1.220550 3.406911 2.279197 2.329844 8 C 3.718190 4.842317 3.377074 2.833556 2.163929 9 C 3.316270 4.271324 3.473193 2.895831 2.707632 10 C 3.315907 3.469642 4.273504 3.400970 3.048345 11 C 3.718230 3.376100 4.842779 3.769884 2.914680 12 C 4.680107 4.627514 5.307374 4.320690 3.096349 13 C 4.679915 5.307883 4.626706 3.898390 2.728829 14 H 4.114683 5.604246 3.116542 2.961132 2.562121 15 H 3.460495 4.706171 3.323324 3.087270 3.377757 16 H 3.457529 3.315130 4.707455 3.902265 3.862505 17 H 4.115930 3.116947 5.605388 4.462369 3.665912 18 H 4.984662 4.727018 5.699477 4.644923 3.260455 19 H 5.656040 6.295393 5.440857 4.847884 3.797206 20 H 4.984061 5.700946 4.724256 4.044276 2.722382 21 H 5.656014 5.440878 6.295194 5.352380 4.194455 22 H 3.343980 4.535588 2.931419 2.250426 1.092911 23 H 3.343659 2.931410 4.535162 3.348494 2.234826 6 7 8 9 10 6 C 0.000000 7 C 1.489445 0.000000 8 C 2.916325 3.770019 0.000000 9 C 3.048634 3.399934 1.392965 0.000000 10 C 2.705373 2.893242 2.394311 1.397306 0.000000 11 C 2.161366 2.832548 2.714272 2.394491 1.393063 12 C 2.728526 3.898903 2.520974 2.891645 2.496781 13 C 3.097475 4.321224 1.490525 2.496779 2.891784 14 H 3.667302 4.461797 1.102359 2.165686 3.394090 15 H 3.864512 3.902814 2.172315 1.100614 2.171842 16 H 3.372948 3.080964 3.395129 2.171845 1.100609 17 H 2.559859 2.961265 3.805840 3.394309 2.165633 18 H 2.722752 4.046066 3.293052 3.834447 3.391808 19 H 4.195465 5.352796 2.120628 2.985143 3.474115 20 H 3.262232 4.645999 2.152012 3.391787 3.834349 21 H 3.796454 4.847812 3.259853 3.473312 2.984867 22 H 2.234918 3.348908 2.399773 3.377764 3.894779 23 H 1.092997 2.250540 3.617847 3.895990 3.376251 11 12 13 14 15 11 C 0.000000 12 C 1.490592 0.000000 13 C 2.521093 1.523004 0.000000 14 H 3.805607 3.512077 2.211390 0.000000 15 H 3.395479 3.987812 3.475961 2.506461 0.000000 16 H 2.172119 3.476197 3.988160 4.306119 2.508801 17 H 1.102395 2.211422 3.512247 4.888345 4.306586 18 H 2.151987 1.122421 2.178437 4.173560 4.932351 19 H 3.260433 2.169945 1.126135 2.597924 3.824473 20 H 3.292950 2.178583 1.122457 2.495931 4.311031 21 H 2.120668 1.126140 2.169900 4.217755 4.504310 22 H 3.614672 3.347306 2.665085 2.490780 4.055553 23 H 2.397897 2.666598 3.350656 4.404401 4.817650 16 17 18 19 20 16 H 0.000000 17 H 2.505846 0.000000 18 H 4.310862 2.496240 0.000000 19 H 4.506014 4.218039 2.900456 0.000000 20 H 4.932070 4.173770 2.288921 1.800844 0.000000 21 H 3.825169 2.597522 1.801005 2.258942 2.900878 22 H 4.815260 4.401363 3.338401 3.666676 2.231381 23 H 4.051151 2.487948 2.233836 4.422229 3.342886 21 22 23 21 H 0.000000 22 H 4.419132 0.000000 23 H 3.667609 2.697937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.156166 -0.000467 0.218801 2 8 0 -1.951264 2.219127 0.057904 3 8 0 -1.951075 -2.219983 0.056903 4 6 0 -1.467948 -1.139973 -0.243041 5 6 0 -0.277771 -0.704334 -1.024953 6 6 0 -0.277870 0.704189 -1.024927 7 6 0 -1.468186 1.139224 -0.242407 8 6 0 1.304870 -1.356855 0.298699 9 6 0 0.848489 -0.696834 1.437312 10 6 0 0.847932 0.700470 1.435073 11 6 0 1.304419 1.357414 0.294604 12 6 0 2.402513 0.760663 -0.517764 13 6 0 2.402510 -0.762340 -0.515796 14 1 0 1.154360 -2.443918 0.194600 15 1 0 0.352191 -1.251476 2.248122 16 1 0 0.349039 1.257317 2.242765 17 1 0 1.154795 2.444423 0.188306 18 1 0 2.353107 1.142168 -1.572203 19 1 0 3.377460 -1.129793 -0.088444 20 1 0 2.352710 -1.146751 -1.569200 21 1 0 3.377244 1.129148 -0.090787 22 1 0 0.142628 -1.349102 -1.800835 23 1 0 0.140753 1.348834 -1.801993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579588 0.8572045 0.6504130 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5587663725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000837 0.000097 0.000051 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515038117197E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000015802 0.000042063 0.000019428 2 8 -0.000027013 -0.000017966 0.000023212 3 8 -0.000038921 0.000016731 0.000012499 4 6 -0.000022097 0.000019569 0.000041059 5 6 -0.000068230 -0.000009987 -0.000018962 6 6 0.000138572 -0.000028981 -0.000048637 7 6 0.000014051 0.000102537 -0.000003685 8 6 0.000035780 0.000025340 0.000056721 9 6 0.000009487 0.000003500 -0.000080735 10 6 0.000065261 -0.000032544 -0.000147690 11 6 -0.000101935 0.000018205 0.000097060 12 6 0.000029807 -0.000023663 0.000005703 13 6 -0.000018754 -0.000026559 -0.000041504 14 1 -0.000001336 -0.000011074 -0.000006699 15 1 0.000006013 -0.000004563 -0.000005031 16 1 -0.000043184 0.000015084 0.000110407 17 1 0.000015707 -0.000004799 -0.000012843 18 1 -0.000000730 -0.000019872 -0.000005278 19 1 0.000006331 -0.000016556 -0.000000158 20 1 -0.000015650 -0.000029626 -0.000002417 21 1 -0.000000056 -0.000009190 -0.000022286 22 1 -0.000007485 -0.000002025 0.000009413 23 1 0.000008580 -0.000005625 0.000020421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147690 RMS 0.000043091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072000 RMS 0.000019039 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 40 41 42 43 46 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06559 0.00078 0.00408 0.00519 0.00763 Eigenvalues --- 0.01125 0.01776 0.01918 0.02059 0.02529 Eigenvalues --- 0.03017 0.03064 0.03211 0.03299 0.03585 Eigenvalues --- 0.03873 0.04224 0.05006 0.05177 0.05589 Eigenvalues --- 0.05984 0.06473 0.06722 0.07081 0.07442 Eigenvalues --- 0.07487 0.08225 0.09103 0.09675 0.10256 Eigenvalues --- 0.10837 0.11742 0.13586 0.13743 0.14844 Eigenvalues --- 0.15916 0.18443 0.18724 0.20958 0.25035 Eigenvalues --- 0.26485 0.28430 0.29377 0.30017 0.30934 Eigenvalues --- 0.31316 0.31442 0.31785 0.32352 0.32693 Eigenvalues --- 0.33008 0.33106 0.34116 0.34404 0.35695 Eigenvalues --- 0.38586 0.41644 0.43623 0.49152 0.52125 Eigenvalues --- 0.61668 0.97190 1.029901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D19 D55 1 0.50635 0.46633 -0.14870 0.14502 -0.14298 D61 D18 D75 D62 D54 1 0.14170 0.14108 0.13662 0.13626 -0.13195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00271 -0.01799 0.00002 -0.06559 2 R2 0.00277 -0.01637 0.00001 0.00078 3 R3 0.00023 -0.01351 0.00000 0.00408 4 R4 0.00024 -0.01750 0.00001 0.00519 5 R5 0.00531 -0.01791 0.00000 0.00763 6 R6 0.06865 -0.14870 0.00000 0.01125 7 R7 -0.17166 0.50635 -0.00001 0.01776 8 R8 0.01236 -0.00641 -0.00001 0.01918 9 R9 0.01094 -0.01523 0.00000 0.02059 10 R10 -0.18239 0.46633 0.00000 0.02529 11 R11 0.01223 -0.01143 0.00000 0.03017 12 R12 0.44213 -0.00819 0.00000 0.03064 13 R13 0.04818 -0.11387 0.00000 0.03211 14 R14 0.01442 -0.01280 0.00000 0.03299 15 R15 0.00691 -0.00585 -0.00002 0.03585 16 R16 -0.03703 0.06990 0.00000 0.03873 17 R17 -0.00282 0.00006 0.00001 0.04224 18 R18 0.04544 -0.09663 0.00000 0.05006 19 R19 -0.01007 0.00024 0.00002 0.05177 20 R20 0.02109 0.00366 0.00000 0.05589 21 R21 0.00691 0.00025 -0.00001 0.05984 22 R22 0.00364 -0.01018 0.00001 0.06473 23 R23 -0.00147 0.00191 -0.00002 0.06722 24 R24 -0.00287 0.00231 -0.00003 0.07081 25 R25 -0.00249 -0.00017 -0.00001 0.07442 26 R26 -0.00791 -0.00982 0.00000 0.07487 27 R27 0.25790 0.10177 0.00000 0.08225 28 A1 0.01213 -0.02412 0.00001 0.09103 29 A2 0.00023 -0.00266 0.00005 0.09675 30 A3 0.00335 -0.00508 0.00002 0.10256 31 A4 -0.00366 0.00781 -0.00004 0.10837 32 A5 -0.00736 0.01900 -0.00001 0.11742 33 A6 0.07208 -0.03840 -0.00008 0.13586 34 A7 -0.02217 0.02760 0.00001 0.13743 35 A8 -0.00071 -0.02136 0.00004 0.14844 36 A9 -0.05273 0.02876 0.00001 0.15916 37 A10 0.09140 -0.08682 0.00003 0.18443 38 A11 -0.01121 0.01549 -0.00002 0.18724 39 A12 -0.00666 0.00422 0.00010 0.20958 40 A13 -0.04903 0.01945 -0.00001 0.25035 41 A14 0.08288 -0.00388 -0.00001 0.26485 42 A15 -0.02693 0.01252 -0.00003 0.28430 43 A16 0.09601 -0.08853 0.00001 0.29377 44 A17 -0.00144 -0.00499 -0.00001 0.30017 45 A18 0.00318 -0.00463 0.00000 0.30934 46 A19 0.06091 0.02656 -0.00001 0.31316 47 A20 -0.00176 0.00944 0.00001 0.31442 48 A21 0.05606 -0.02026 -0.00001 0.31785 49 A22 -0.10601 0.01698 0.00001 0.32352 50 A23 0.07025 -0.07372 0.00000 0.32693 51 A24 0.06677 -0.03983 0.00000 0.33008 52 A25 0.01959 -0.05841 0.00000 0.33106 53 A26 -0.04435 0.02553 0.00000 0.34116 54 A27 -0.01503 0.02890 -0.00002 0.34404 55 A28 -0.00164 0.01241 -0.00008 0.35695 56 A29 -0.01933 0.02502 -0.00005 0.38586 57 A30 -0.00402 0.01051 -0.00004 0.41644 58 A31 0.02684 -0.03665 -0.00005 0.43623 59 A32 -0.01264 0.02148 -0.00004 0.49152 60 A33 0.02857 -0.04553 -0.00008 0.52125 61 A34 -0.01299 0.02254 -0.00011 0.61668 62 A35 0.07936 -0.08744 -0.00005 0.97190 63 A36 0.05419 -0.01225 -0.00002 1.02990 64 A37 0.02240 -0.05346 0.000001000.00000 65 A38 -0.04242 0.02434 0.000001000.00000 66 A39 -0.01698 0.01416 0.000001000.00000 67 A40 -0.00173 0.02176 0.000001000.00000 68 A41 -0.01751 0.00433 0.000001000.00000 69 A42 -0.00343 0.00511 0.000001000.00000 70 A43 0.01017 -0.01762 0.000001000.00000 71 A44 0.00486 0.00243 0.000001000.00000 72 A45 0.00319 0.00957 0.000001000.00000 73 A46 0.00429 -0.00479 0.000001000.00000 74 A47 -0.01531 0.03133 0.000001000.00000 75 A48 0.00632 -0.02690 0.000001000.00000 76 A49 -0.00754 0.01509 0.000001000.00000 77 A50 0.00451 -0.00505 0.000001000.00000 78 A51 0.01040 -0.00589 0.000001000.00000 79 A52 0.00276 -0.01205 0.000001000.00000 80 A53 -0.06813 0.07811 0.000001000.00000 81 A54 -0.03835 0.03988 0.000001000.00000 82 A55 -0.06607 0.07039 0.000001000.00000 83 D1 -0.00244 -0.07450 0.000001000.00000 84 D2 -0.01054 -0.06711 0.000001000.00000 85 D3 0.00354 0.03639 0.000001000.00000 86 D4 0.00501 0.05343 0.000001000.00000 87 D5 0.09616 0.02655 0.000001000.00000 88 D6 0.01233 0.05541 0.000001000.00000 89 D7 0.03820 0.02264 0.000001000.00000 90 D8 0.18484 -0.09702 0.000001000.00000 91 D9 0.00214 0.06465 0.000001000.00000 92 D10 0.02800 0.03188 0.000001000.00000 93 D11 0.17464 -0.08777 0.000001000.00000 94 D12 -0.00886 -0.02185 0.000001000.00000 95 D13 0.07713 -0.01791 0.000001000.00000 96 D14 0.17582 -0.12264 0.000001000.00000 97 D15 -0.08675 0.02230 0.000001000.00000 98 D16 -0.00076 0.02624 0.000001000.00000 99 D17 0.09792 -0.07850 0.000001000.00000 100 D18 -0.18246 0.14108 0.000001000.00000 101 D19 -0.09647 0.14502 0.000001000.00000 102 D20 0.00222 0.04029 0.000001000.00000 103 D21 -0.03332 -0.00675 0.000001000.00000 104 D22 -0.01252 -0.01283 0.000001000.00000 105 D23 -0.02767 -0.00764 0.000001000.00000 106 D24 -0.01202 -0.00845 0.000001000.00000 107 D25 0.00879 -0.01454 0.000001000.00000 108 D26 -0.00637 -0.00934 0.000001000.00000 109 D27 -0.03383 -0.01523 0.000001000.00000 110 D28 -0.01303 -0.02132 0.000001000.00000 111 D29 -0.02818 -0.01612 0.000001000.00000 112 D30 -0.06749 0.12053 0.000001000.00000 113 D31 0.12530 -0.06023 0.000001000.00000 114 D32 0.00264 -0.01846 0.000001000.00000 115 D33 0.00449 0.00320 0.000001000.00000 116 D34 0.03061 0.01556 0.000001000.00000 117 D35 -0.01985 -0.02642 0.000001000.00000 118 D36 -0.01800 -0.00476 0.000001000.00000 119 D37 -0.17735 0.07776 0.000001000.00000 120 D38 -0.17551 0.09942 0.000001000.00000 121 D39 -0.14939 0.11178 0.000001000.00000 122 D40 0.01760 -0.03564 0.000001000.00000 123 D41 -0.00190 -0.02805 0.000001000.00000 124 D42 0.01117 -0.01735 0.000001000.00000 125 D43 0.03732 -0.01891 0.000001000.00000 126 D44 0.01783 -0.01133 0.000001000.00000 127 D45 0.03089 -0.00062 0.000001000.00000 128 D46 0.03489 -0.02358 0.000001000.00000 129 D47 0.01540 -0.01600 0.000001000.00000 130 D48 0.02846 -0.00530 0.000001000.00000 131 D49 -0.05546 0.06336 0.000001000.00000 132 D50 -0.05169 0.05786 0.000001000.00000 133 D51 -0.05260 0.06774 0.000001000.00000 134 D52 0.03103 -0.04622 0.000001000.00000 135 D53 0.05683 -0.05724 0.000001000.00000 136 D54 0.14222 -0.13195 0.000001000.00000 137 D55 0.16802 -0.14298 0.000001000.00000 138 D56 -0.03189 0.06120 0.000001000.00000 139 D57 -0.00609 0.05017 0.000001000.00000 140 D58 -0.04615 0.03643 0.000001000.00000 141 D59 -0.04566 0.03098 0.000001000.00000 142 D60 -0.04281 0.00964 0.000001000.00000 143 D61 -0.15992 0.14170 0.000001000.00000 144 D62 -0.15942 0.13626 0.000001000.00000 145 D63 -0.15658 0.11491 0.000001000.00000 146 D64 0.01042 -0.04801 0.000001000.00000 147 D65 0.01091 -0.05345 0.000001000.00000 148 D66 0.01376 -0.07480 0.000001000.00000 149 D67 0.01452 -0.00477 0.000001000.00000 150 D68 0.03235 -0.01227 0.000001000.00000 151 D69 -0.00808 0.00148 0.000001000.00000 152 D70 0.00976 -0.00602 0.000001000.00000 153 D71 -0.04419 0.06025 0.000001000.00000 154 D72 -0.14650 0.12213 0.000001000.00000 155 D73 0.02717 -0.05359 0.000001000.00000 156 D74 -0.06634 0.07473 0.000001000.00000 157 D75 -0.16865 0.13662 0.000001000.00000 158 D76 0.00502 -0.03910 0.000001000.00000 159 D77 -0.05481 0.07432 0.000001000.00000 160 D78 -0.03635 0.06630 0.000001000.00000 161 D79 -0.00233 0.00047 0.000001000.00000 162 D80 -0.01139 0.01077 0.000001000.00000 163 D81 -0.00245 -0.00202 0.000001000.00000 164 D82 0.11485 -0.10446 0.000001000.00000 165 D83 0.10578 -0.09417 0.000001000.00000 166 D84 0.11472 -0.10696 0.000001000.00000 167 D85 -0.05553 0.06321 0.000001000.00000 168 D86 -0.06460 0.07350 0.000001000.00000 169 D87 -0.05566 0.06071 0.000001000.00000 170 D88 0.03143 -0.02485 0.000001000.00000 171 D89 0.03017 -0.00748 0.000001000.00000 172 D90 0.01835 0.01328 0.000001000.00000 173 D91 0.04497 -0.03659 0.000001000.00000 174 D92 0.04371 -0.01922 0.000001000.00000 175 D93 0.03189 0.00155 0.000001000.00000 176 D94 0.03521 -0.03771 0.000001000.00000 177 D95 0.03395 -0.02034 0.000001000.00000 178 D96 0.02214 0.00042 0.000001000.00000 179 D97 0.01523 0.05568 0.000001000.00000 180 D98 0.03279 0.00900 0.000001000.00000 181 D99 0.02038 0.02494 0.000001000.00000 182 D100 -0.12330 0.03719 0.000001000.00000 RFO step: Lambda0=8.224565078D-09 Lambda=-4.31801634D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104866 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66271 -0.00004 0.00000 -0.00007 -0.00007 2.66264 R2 2.66239 -0.00001 0.00000 0.00008 0.00008 2.66247 R3 2.30651 0.00002 0.00000 0.00009 0.00009 2.30659 R4 2.30655 -0.00004 0.00000 -0.00005 -0.00005 2.30650 R5 2.81416 -0.00007 0.00000 -0.00006 -0.00006 2.81411 R6 2.66172 -0.00007 0.00000 -0.00005 -0.00005 2.66168 R7 4.08923 -0.00005 0.00000 -0.00054 -0.00054 4.08869 R8 2.06530 -0.00002 0.00000 -0.00002 -0.00002 2.06528 R9 2.81464 -0.00007 0.00000 -0.00012 -0.00012 2.81452 R10 4.08439 0.00003 0.00000 0.00041 0.00041 4.08480 R11 2.06547 -0.00002 0.00000 -0.00004 -0.00004 2.06543 R12 5.82218 -0.00001 0.00000 0.00154 0.00154 5.82372 R13 2.63232 -0.00002 0.00000 0.00009 0.00009 2.63241 R14 2.81668 -0.00002 0.00000 -0.00010 -0.00010 2.81658 R15 2.08316 0.00000 0.00000 0.00001 0.00001 2.08316 R16 2.64052 0.00000 0.00000 -0.00005 -0.00005 2.64047 R17 2.07986 0.00000 0.00000 0.00004 0.00004 2.07990 R18 2.63251 -0.00002 0.00000 0.00006 0.00006 2.63257 R19 2.07985 0.00000 0.00000 0.00002 0.00002 2.07987 R20 2.81681 -0.00005 0.00000 -0.00021 -0.00021 2.81660 R21 2.08323 -0.00001 0.00000 -0.00004 -0.00004 2.08319 R22 2.87806 -0.00002 0.00000 -0.00009 -0.00009 2.87797 R23 2.12107 -0.00001 0.00000 -0.00006 -0.00006 2.12101 R24 2.12810 -0.00002 0.00000 -0.00008 -0.00008 2.12801 R25 2.12809 -0.00001 0.00000 -0.00005 -0.00005 2.12804 R26 2.12114 -0.00002 0.00000 -0.00003 -0.00003 2.12111 R27 4.21670 -0.00004 0.00000 -0.00101 -0.00101 4.21569 A1 1.88429 0.00000 0.00000 0.00004 0.00004 1.88434 A2 2.02829 0.00001 0.00000 0.00004 0.00004 2.02832 A3 1.90274 -0.00001 0.00000 -0.00001 -0.00001 1.90273 A4 2.35212 0.00000 0.00000 -0.00003 -0.00003 2.35209 A5 1.86760 0.00001 0.00000 -0.00003 -0.00003 1.86757 A6 1.74684 -0.00004 0.00000 0.00038 0.00038 1.74722 A7 2.10318 0.00000 0.00000 -0.00006 -0.00006 2.10312 A8 1.87715 0.00002 0.00000 -0.00007 -0.00007 1.87708 A9 2.20185 0.00000 0.00000 -0.00003 -0.00003 2.20182 A10 1.54582 0.00001 0.00000 -0.00003 -0.00003 1.54579 A11 1.86726 0.00002 0.00000 0.00009 0.00009 1.86736 A12 1.87778 0.00000 0.00000 0.00011 0.00011 1.87789 A13 2.20155 -0.00001 0.00000 -0.00001 -0.00001 2.20155 A14 1.74775 -0.00004 0.00000 -0.00076 -0.00076 1.74699 A15 2.10289 0.00000 0.00000 0.00015 0.00015 2.10303 A16 1.54619 0.00001 0.00000 0.00012 0.00012 1.54631 A17 2.02852 0.00000 0.00000 0.00004 0.00004 2.02856 A18 1.90283 -0.00002 0.00000 -0.00010 -0.00010 1.90273 A19 1.62580 -0.00003 0.00000 -0.00131 -0.00131 1.62449 A20 2.35179 0.00002 0.00000 0.00005 0.00005 2.35185 A21 1.57186 -0.00002 0.00000 0.00087 0.00087 1.57273 A22 1.53440 0.00004 0.00000 0.00020 0.00020 1.53459 A23 1.68856 -0.00001 0.00000 -0.00014 -0.00014 1.68842 A24 1.65496 -0.00001 0.00000 -0.00010 -0.00010 1.65485 A25 1.71099 0.00000 0.00000 0.00008 0.00008 1.71108 A26 2.09318 -0.00001 0.00000 0.00012 0.00012 2.09330 A27 2.09406 0.00000 0.00000 -0.00004 -0.00004 2.09402 A28 2.02893 0.00002 0.00000 -0.00002 -0.00002 2.02891 A29 2.06309 0.00002 0.00000 0.00007 0.00007 2.06316 A30 2.10730 -0.00001 0.00000 -0.00004 -0.00004 2.10726 A31 2.10011 -0.00001 0.00000 -0.00002 -0.00002 2.10009 A32 2.06322 -0.00001 0.00000 -0.00005 -0.00005 2.06317 A33 2.10012 0.00000 0.00000 -0.00009 -0.00009 2.10003 A34 2.10684 0.00001 0.00000 0.00020 0.00020 2.10704 A35 1.68846 -0.00001 0.00000 0.00023 0.00023 1.68869 A36 1.65649 -0.00002 0.00000 -0.00015 -0.00015 1.65634 A37 1.71103 0.00002 0.00000 -0.00014 -0.00014 1.71090 A38 2.09299 0.00000 0.00000 -0.00019 -0.00019 2.09279 A39 2.09378 0.00001 0.00000 0.00011 0.00011 2.09389 A40 2.02884 0.00000 0.00000 0.00010 0.00010 2.02894 A41 1.98192 0.00002 0.00000 0.00003 0.00003 1.98195 A42 1.92142 -0.00001 0.00000 -0.00004 -0.00004 1.92139 A43 1.87549 -0.00002 0.00000 -0.00017 -0.00016 1.87533 A44 1.91889 0.00000 0.00000 0.00003 0.00003 1.91892 A45 1.90363 0.00001 0.00000 0.00012 0.00012 1.90375 A46 1.85779 0.00000 0.00000 0.00001 0.00001 1.85780 A47 1.98184 0.00000 0.00000 0.00008 0.00008 1.98192 A48 1.87552 -0.00001 0.00000 0.00003 0.00003 1.87555 A49 1.92150 0.00000 0.00000 -0.00010 -0.00010 1.92140 A50 1.90370 0.00000 0.00000 0.00011 0.00011 1.90381 A51 1.91905 -0.00001 0.00000 -0.00010 -0.00010 1.91896 A52 1.85751 0.00000 0.00000 -0.00001 -0.00001 1.85750 A53 1.21964 -0.00005 0.00000 -0.00048 -0.00048 1.21917 A54 1.74408 0.00000 0.00000 0.00081 0.00080 1.74489 A55 1.82740 -0.00002 0.00000 -0.00105 -0.00105 1.82634 D1 -3.12348 -0.00001 0.00000 -0.00032 -0.00032 -3.12380 D2 0.00960 -0.00001 0.00000 -0.00018 -0.00018 0.00942 D3 3.12344 0.00002 0.00000 -0.00019 -0.00019 3.12326 D4 -0.00940 0.00000 0.00000 -0.00011 -0.00011 -0.00951 D5 -1.56063 -0.00002 0.00000 0.00013 0.00013 -1.56049 D6 -0.00611 0.00001 0.00000 0.00041 0.00041 -0.00570 D7 1.94879 0.00002 0.00000 0.00048 0.00048 1.94927 D8 -2.68817 0.00000 0.00000 0.00066 0.00066 -2.68752 D9 3.12473 0.00001 0.00000 0.00059 0.00059 3.12532 D10 -1.20355 0.00002 0.00000 0.00066 0.00066 -1.20289 D11 0.44267 0.00000 0.00000 0.00083 0.00083 0.44351 D12 0.00032 -0.00001 0.00000 -0.00046 -0.00046 -0.00014 D13 1.86526 -0.00004 0.00000 -0.00123 -0.00123 1.86403 D14 -2.64623 -0.00003 0.00000 -0.00099 -0.00099 -2.64722 D15 -1.86348 0.00003 0.00000 -0.00085 -0.00085 -1.86433 D16 0.00146 -0.00001 0.00000 -0.00162 -0.00162 -0.00016 D17 1.77315 0.00001 0.00000 -0.00138 -0.00138 1.77178 D18 2.64888 0.00001 0.00000 -0.00073 -0.00073 2.64815 D19 -1.76936 -0.00003 0.00000 -0.00150 -0.00150 -1.77086 D20 0.00233 -0.00001 0.00000 -0.00126 -0.00126 0.00107 D21 -0.94462 0.00000 0.00000 0.00127 0.00127 -0.94335 D22 -3.05548 0.00002 0.00000 0.00119 0.00119 -3.05430 D23 1.17875 0.00000 0.00000 0.00121 0.00121 1.17996 D24 1.00286 0.00000 0.00000 0.00137 0.00137 1.00423 D25 -1.10801 0.00001 0.00000 0.00129 0.00129 -1.10672 D26 3.12622 0.00000 0.00000 0.00132 0.00132 3.12754 D27 -3.05208 0.00000 0.00000 0.00131 0.00131 -3.05078 D28 1.12024 0.00002 0.00000 0.00123 0.00123 1.12146 D29 -0.92872 0.00000 0.00000 0.00125 0.00125 -0.92747 D30 -2.43671 0.00003 0.00000 -0.00172 -0.00171 -2.43843 D31 1.25796 0.00001 0.00000 -0.00142 -0.00142 1.25654 D32 0.00558 0.00000 0.00000 0.00037 0.00037 0.00594 D33 -3.12497 -0.00001 0.00000 0.00047 0.00047 -3.12451 D34 1.62202 -0.00002 0.00000 -0.00095 -0.00095 1.62107 D35 -1.95027 0.00001 0.00000 0.00052 0.00052 -1.94975 D36 1.20236 -0.00001 0.00000 0.00062 0.00062 1.20298 D37 2.68576 0.00002 0.00000 0.00081 0.00081 2.68657 D38 -0.44479 0.00000 0.00000 0.00091 0.00091 -0.44388 D39 -1.98098 0.00000 0.00000 -0.00051 -0.00051 -1.98149 D40 -1.00559 0.00001 0.00000 0.00145 0.00145 -1.00414 D41 1.10535 0.00000 0.00000 0.00126 0.00126 1.10661 D42 -3.12865 0.00000 0.00000 0.00131 0.00131 -3.12734 D43 0.94209 0.00001 0.00000 0.00128 0.00128 0.94336 D44 3.05303 0.00000 0.00000 0.00109 0.00109 3.05411 D45 -1.18097 0.00000 0.00000 0.00114 0.00114 -1.17984 D46 3.04939 0.00001 0.00000 0.00139 0.00139 3.05078 D47 -1.12286 0.00000 0.00000 0.00120 0.00120 -1.12165 D48 0.92633 0.00000 0.00000 0.00125 0.00125 0.92758 D49 1.64683 0.00000 0.00000 0.00102 0.00102 1.64785 D50 -2.60702 0.00000 0.00000 0.00108 0.00108 -2.60594 D51 -0.25463 0.00002 0.00000 0.00108 0.00108 -0.25354 D52 -1.14892 -0.00001 0.00000 -0.00020 -0.00020 -1.14912 D53 1.82268 0.00001 0.00000 -0.00014 -0.00014 1.82254 D54 0.58844 -0.00003 0.00000 -0.00038 -0.00038 0.58806 D55 -2.72314 -0.00001 0.00000 -0.00032 -0.00032 -2.72346 D56 -2.95252 0.00000 0.00000 -0.00020 -0.00020 -2.95272 D57 0.01908 0.00001 0.00000 -0.00014 -0.00014 0.01895 D58 1.19421 0.00000 0.00000 0.00123 0.00123 1.19544 D59 -2.98208 0.00000 0.00000 0.00143 0.00143 -2.98065 D60 -0.96597 0.00000 0.00000 0.00138 0.00138 -0.96460 D61 -0.56228 0.00001 0.00000 0.00143 0.00143 -0.56085 D62 1.54462 0.00002 0.00000 0.00163 0.00163 1.54625 D63 -2.72246 0.00002 0.00000 0.00158 0.00158 -2.72089 D64 2.96428 0.00000 0.00000 0.00126 0.00126 2.96554 D65 -1.21201 0.00000 0.00000 0.00146 0.00146 -1.21054 D66 0.80410 0.00000 0.00000 0.00141 0.00141 0.80551 D67 -0.00055 0.00001 0.00000 -0.00022 -0.00022 -0.00078 D68 2.96966 0.00004 0.00000 0.00020 0.00020 2.96986 D69 -2.97289 0.00000 0.00000 -0.00028 -0.00028 -2.97317 D70 -0.00267 0.00003 0.00000 0.00014 0.00014 -0.00253 D71 1.15126 -0.00003 0.00000 -0.00032 -0.00032 1.15095 D72 -0.58779 0.00001 0.00000 -0.00024 -0.00024 -0.58803 D73 2.95477 -0.00001 0.00000 -0.00030 -0.00030 2.95447 D74 -1.81827 -0.00005 0.00000 -0.00071 -0.00071 -1.81898 D75 2.72587 -0.00002 0.00000 -0.00063 -0.00063 2.72523 D76 -0.01476 -0.00004 0.00000 -0.00070 -0.00070 -0.01545 D77 -1.74051 -0.00001 0.00000 -0.00089 -0.00089 -1.74140 D78 1.22539 0.00002 0.00000 -0.00048 -0.00048 1.22491 D79 -1.19447 0.00001 0.00000 0.00117 0.00117 -1.19330 D80 0.96550 0.00001 0.00000 0.00121 0.00121 0.96670 D81 2.98187 0.00000 0.00000 0.00111 0.00111 2.98298 D82 0.56278 -0.00002 0.00000 0.00132 0.00131 0.56410 D83 2.72275 -0.00001 0.00000 0.00135 0.00135 2.72410 D84 -1.54406 -0.00002 0.00000 0.00125 0.00125 -1.54281 D85 -2.96537 0.00000 0.00000 0.00138 0.00138 -2.96399 D86 -0.80540 0.00001 0.00000 0.00142 0.00142 -0.80398 D87 1.21097 0.00000 0.00000 0.00132 0.00132 1.21230 D88 -0.00054 0.00001 0.00000 -0.00176 -0.00176 -0.00231 D89 -2.09150 0.00001 0.00000 -0.00192 -0.00192 -2.09342 D90 2.16097 0.00001 0.00000 -0.00192 -0.00192 2.15905 D91 -2.16189 0.00001 0.00000 -0.00176 -0.00176 -2.16365 D92 2.03034 0.00001 0.00000 -0.00192 -0.00192 2.02842 D93 -0.00037 0.00001 0.00000 -0.00192 -0.00192 -0.00229 D94 2.09038 0.00000 0.00000 -0.00187 -0.00187 2.08851 D95 -0.00058 0.00000 0.00000 -0.00203 -0.00203 -0.00260 D96 -2.03129 0.00000 0.00000 -0.00202 -0.00202 -2.03331 D97 0.59119 0.00000 0.00000 -0.00167 -0.00167 0.58952 D98 -1.60505 -0.00001 0.00000 -0.00162 -0.00162 -1.60667 D99 2.61862 0.00000 0.00000 -0.00169 -0.00170 2.61692 D100 0.35007 0.00001 0.00000 0.00249 0.00249 0.35256 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004252 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-2.118661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.053559 -7.135733 0.523130 2 8 0 -3.144996 -6.969252 -0.247015 3 8 0 1.015090 -6.780933 1.290720 4 6 0 -0.043185 -6.262615 0.972700 5 6 0 -0.554834 -4.864799 0.928786 6 6 0 -1.874890 -4.924485 0.441184 7 6 0 -2.179213 -6.359482 0.183448 8 6 0 -0.660406 -4.432364 3.046145 9 6 0 -1.443638 -5.529228 3.398162 10 6 0 -2.752583 -5.589120 2.912921 11 6 0 -3.203421 -4.548185 2.104270 12 6 0 -2.719060 -3.158853 2.342352 13 6 0 -1.291602 -3.093793 2.869165 14 1 0 0.421291 -4.437061 3.258539 15 1 0 -0.998349 -6.399068 3.904614 16 1 0 -3.347622 -6.507423 3.031306 17 1 0 -4.158883 -4.645403 1.563093 18 1 0 -2.808006 -2.553090 1.401661 19 1 0 -1.292854 -2.585298 3.873931 20 1 0 -0.662157 -2.457244 2.192051 21 1 0 -3.410663 -2.684259 3.093711 22 1 0 0.135507 -4.024604 0.819540 23 1 0 -2.392610 -4.139076 -0.115320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234938 0.000000 3 O 2.234812 4.439190 0.000000 4 C 1.409008 3.407092 1.220547 0.000000 5 C 2.360175 3.538385 2.503443 1.489162 0.000000 6 C 2.360280 2.503569 3.538375 2.329860 1.408498 7 C 1.408917 1.220596 3.406941 2.279236 2.329852 8 C 3.718653 4.842922 3.377067 2.833718 2.163643 9 C 3.316449 4.272658 3.471803 2.895167 2.707260 10 C 3.315086 3.470439 4.271687 3.399836 3.048201 11 C 3.717165 3.375429 4.841783 3.769193 2.914964 12 C 4.679641 4.626595 5.307473 4.320832 3.097143 13 C 4.679511 5.307054 4.626804 3.898276 2.728435 14 H 4.115881 5.605292 3.117474 2.962000 2.561938 15 H 3.461236 4.708420 3.321475 3.086596 3.377312 16 H 3.456653 3.316886 4.705072 3.900909 3.862443 17 H 4.114159 3.115242 5.603987 4.461267 3.666012 18 H 4.985030 4.725906 5.701143 4.646377 3.262575 19 H 5.656111 6.295370 5.440858 4.847832 3.796667 20 H 4.982646 5.698399 4.724388 4.043612 2.720970 21 H 5.655037 5.439871 6.294505 5.351936 4.194926 22 H 3.343780 4.535437 2.931387 2.250352 1.092902 23 H 3.343745 2.931437 4.535281 3.348582 2.234782 6 7 8 9 10 6 C 0.000000 7 C 1.489382 0.000000 8 C 2.915986 3.770357 0.000000 9 C 3.048838 3.400702 1.393011 0.000000 10 C 2.705839 2.893480 2.394376 1.397277 0.000000 11 C 2.161585 2.831846 2.714308 2.394460 1.393096 12 C 2.728464 3.898246 2.520954 2.891386 2.496571 13 C 3.096247 4.320376 1.490470 2.496857 2.891891 14 H 3.667086 4.462567 1.102362 2.165706 3.394137 15 H 3.864979 3.904238 2.172349 1.100635 2.171821 16 H 3.373924 3.081778 3.395175 2.171774 1.100621 17 H 2.559920 2.959827 3.805807 3.394286 2.165713 18 H 2.723368 4.045744 3.293658 3.834699 3.391821 19 H 4.194558 5.352547 2.120583 2.985937 3.475240 20 H 3.259377 4.643642 2.151878 3.391534 3.833821 21 H 3.796460 4.846995 3.259147 3.472135 2.983952 22 H 2.234868 3.348761 2.399483 3.377408 3.894999 23 H 1.092976 2.250556 3.616822 3.895847 3.376751 11 12 13 14 15 11 C 0.000000 12 C 1.490480 0.000000 13 C 2.520986 1.522958 0.000000 14 H 3.805683 3.512125 2.211331 0.000000 15 H 3.395489 3.987543 3.476060 2.506444 0.000000 16 H 2.172280 3.476013 3.988279 4.306127 2.508683 17 H 1.102375 2.211372 3.512067 4.888347 4.306626 18 H 2.151840 1.122390 2.178396 4.174410 4.932664 19 H 3.261119 2.169969 1.126110 2.597312 3.825248 20 H 3.292076 2.178462 1.122444 2.496184 4.310902 21 H 2.120416 1.126097 2.169921 4.217031 4.502957 22 H 3.615675 3.349184 2.665335 2.490082 4.054799 23 H 2.398200 2.666000 3.348430 4.403380 4.817820 16 17 18 19 20 16 H 0.000000 17 H 2.506174 0.000000 18 H 4.310878 2.495737 0.000000 19 H 4.507233 4.218783 2.899800 0.000000 20 H 4.931533 4.172616 2.288793 1.800805 0.000000 21 H 3.824192 2.597828 1.800953 2.259126 2.901519 22 H 4.815442 4.402277 3.341929 3.666214 2.230845 23 H 4.052452 2.488606 2.233637 4.420160 3.338710 21 22 23 21 H 0.000000 22 H 4.420825 0.000000 23 H 3.667533 2.697858 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.155961 -0.000307 0.218798 2 8 0 -1.951124 2.219379 0.057615 3 8 0 -1.950761 -2.219811 0.057291 4 6 0 -1.467839 -1.139837 -0.243009 5 6 0 -0.277857 -0.704288 -1.025212 6 6 0 -0.277719 0.704210 -1.024899 7 6 0 -1.467982 1.139399 -0.242504 8 6 0 1.305444 -1.357118 0.297031 9 6 0 0.848765 -0.698659 1.436484 10 6 0 0.847345 0.698617 1.435948 11 6 0 1.303594 1.357189 0.296282 12 6 0 2.402287 0.762020 -0.516232 13 6 0 2.402276 -0.760937 -0.517236 14 1 0 1.155717 -2.444185 0.191815 15 1 0 0.352920 -1.254586 2.246719 16 1 0 0.348315 1.254092 2.244516 17 1 0 1.153133 2.444161 0.191004 18 1 0 2.353792 1.145605 -1.569925 19 1 0 3.377618 -1.129338 -0.091663 20 1 0 2.351358 -1.143186 -1.571358 21 1 0 3.376529 1.129784 -0.087632 22 1 0 0.141974 -1.348934 -1.801490 23 1 0 0.141520 1.348924 -1.801545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579142 0.8573406 0.6504936 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5689095762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 0.000003 -0.000053 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515040839092E-01 A.U. after 11 cycles NFock= 10 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 8 -0.000030193 0.000006376 0.000000094 2 8 0.000060700 0.000027477 0.000068463 3 8 0.000018982 -0.000013671 0.000019705 4 6 -0.000044422 0.000019097 0.000033330 5 6 -0.000057540 0.000027772 -0.000013125 6 6 0.000082346 -0.000019990 -0.000043686 7 6 -0.000024197 0.000038722 -0.000038406 8 6 0.000026114 -0.000054984 0.000051853 9 6 0.000047081 0.000020240 -0.000060459 10 6 0.000036195 -0.000021329 -0.000149340 11 6 -0.000092330 -0.000086170 0.000094926 12 6 0.000027215 0.000022886 -0.000003795 13 6 -0.000006460 0.000013609 -0.000025071 14 1 -0.000001612 -0.000012961 -0.000004164 15 1 0.000003789 0.000006922 -0.000009292 16 1 -0.000042006 0.000025666 0.000085119 17 1 0.000002035 -0.000011867 -0.000010531 18 1 0.000003874 0.000003702 -0.000021552 19 1 -0.000006023 -0.000007411 0.000011910 20 1 -0.000001462 -0.000009973 -0.000005916 21 1 -0.000010635 0.000018809 0.000005720 22 1 0.000002670 0.000010941 0.000006761 23 1 0.000005878 -0.000003863 0.000007456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149340 RMS 0.000039399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085900 RMS 0.000016517 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 40 41 42 43 46 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06493 0.00114 0.00413 0.00514 0.00776 Eigenvalues --- 0.01116 0.01664 0.01893 0.02054 0.02526 Eigenvalues --- 0.03012 0.03059 0.03211 0.03294 0.03544 Eigenvalues --- 0.03870 0.04204 0.05001 0.05098 0.05579 Eigenvalues --- 0.05967 0.06461 0.06697 0.07022 0.07426 Eigenvalues --- 0.07486 0.08220 0.09101 0.09555 0.10243 Eigenvalues --- 0.10767 0.11740 0.13342 0.13739 0.14795 Eigenvalues --- 0.15909 0.18422 0.18718 0.20754 0.25032 Eigenvalues --- 0.26507 0.28414 0.29377 0.30012 0.30935 Eigenvalues --- 0.31316 0.31439 0.31793 0.32357 0.32693 Eigenvalues --- 0.33012 0.33126 0.34119 0.34417 0.35724 Eigenvalues --- 0.38619 0.41626 0.43585 0.49100 0.52072 Eigenvalues --- 0.61565 0.97208 1.029731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D55 D61 1 0.50690 0.46827 -0.14687 -0.14398 0.14385 D19 D18 D62 D75 D54 1 0.14283 0.14032 0.14008 0.13794 -0.13247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00274 -0.01777 0.00002 -0.06493 2 R2 0.00277 -0.01625 0.00001 0.00114 3 R3 0.00021 -0.01341 0.00001 0.00413 4 R4 0.00025 -0.01743 0.00000 0.00514 5 R5 0.00532 -0.01725 0.00001 0.00776 6 R6 0.06865 -0.14687 0.00000 0.01116 7 R7 -0.17140 0.50690 -0.00002 0.01664 8 R8 0.01238 -0.00617 0.00000 0.01893 9 R9 0.01095 -0.01413 0.00000 0.02054 10 R10 -0.18226 0.46827 0.00000 0.02526 11 R11 0.01223 -0.01125 0.00000 0.03012 12 R12 0.44192 -0.00711 0.00000 0.03059 13 R13 0.04814 -0.11366 0.00000 0.03211 14 R14 0.01446 -0.01265 0.00000 0.03294 15 R15 0.00691 -0.00582 -0.00002 0.03544 16 R16 -0.03704 0.06953 0.00001 0.03870 17 R17 -0.00283 -0.00006 0.00001 0.04204 18 R18 0.04542 -0.09630 -0.00001 0.05001 19 R19 -0.01007 0.00014 0.00002 0.05098 20 R20 0.02108 0.00322 0.00000 0.05579 21 R21 0.00691 0.00019 -0.00002 0.05967 22 R22 0.00364 -0.00942 0.00001 0.06461 23 R23 -0.00146 0.00186 -0.00002 0.06697 24 R24 -0.00286 0.00245 -0.00002 0.07022 25 R25 -0.00248 -0.00022 -0.00002 0.07426 26 R26 -0.00795 -0.00925 0.00000 0.07486 27 R27 0.25808 0.10056 0.00000 0.08220 28 A1 0.01213 -0.02399 -0.00002 0.09101 29 A2 0.00022 -0.00268 0.00005 0.09555 30 A3 0.00335 -0.00501 0.00002 0.10243 31 A4 -0.00366 0.00776 -0.00004 0.10767 32 A5 -0.00738 0.01907 -0.00001 0.11740 33 A6 0.07202 -0.03574 -0.00008 0.13342 34 A7 -0.02221 0.02720 0.00001 0.13739 35 A8 -0.00070 -0.02156 0.00003 0.14795 36 A9 -0.05267 0.02919 0.00002 0.15909 37 A10 0.09138 -0.08904 0.00002 0.18422 38 A11 -0.01118 0.01472 -0.00001 0.18718 39 A12 -0.00670 0.00363 0.00007 0.20754 40 A13 -0.04901 0.01999 -0.00001 0.25032 41 A14 0.08295 -0.00464 0.00006 0.26507 42 A15 -0.02690 0.01326 -0.00003 0.28414 43 A16 0.09599 -0.08828 0.00003 0.29377 44 A17 -0.00143 -0.00501 -0.00001 0.30012 45 A18 0.00317 -0.00420 -0.00002 0.30935 46 A19 0.06112 0.01991 0.00001 0.31316 47 A20 -0.00175 0.00902 0.00001 0.31439 48 A21 0.05590 -0.01398 0.00002 0.31793 49 A22 -0.10602 0.01650 -0.00001 0.32357 50 A23 0.07025 -0.07447 0.00000 0.32693 51 A24 0.06680 -0.03917 -0.00002 0.33012 52 A25 0.01954 -0.05704 -0.00004 0.33126 53 A26 -0.04433 0.02624 -0.00002 0.34119 54 A27 -0.01501 0.02924 0.00002 0.34417 55 A28 -0.00163 0.01085 0.00002 0.35724 56 A29 -0.01931 0.02409 -0.00004 0.38619 57 A30 -0.00402 0.01088 -0.00001 0.41626 58 A31 0.02682 -0.03618 -0.00005 0.43585 59 A32 -0.01264 0.02220 -0.00004 0.49100 60 A33 0.02853 -0.04514 -0.00004 0.52072 61 A34 -0.01296 0.02120 -0.00004 0.61565 62 A35 0.07934 -0.08693 0.00007 0.97208 63 A36 0.05420 -0.01228 -0.00007 1.02973 64 A37 0.02239 -0.05381 0.000001000.00000 65 A38 -0.04240 0.02458 0.000001000.00000 66 A39 -0.01698 0.01399 0.000001000.00000 67 A40 -0.00173 0.02163 0.000001000.00000 68 A41 -0.01753 0.00347 0.000001000.00000 69 A42 -0.00341 0.00454 0.000001000.00000 70 A43 0.01019 -0.01808 0.000001000.00000 71 A44 0.00485 0.00275 0.000001000.00000 72 A45 0.00318 0.01129 0.000001000.00000 73 A46 0.00428 -0.00489 0.000001000.00000 74 A47 -0.01527 0.03169 0.000001000.00000 75 A48 0.00629 -0.02704 0.000001000.00000 76 A49 -0.00751 0.01380 0.000001000.00000 77 A50 0.00450 -0.00382 0.000001000.00000 78 A51 0.01036 -0.00605 0.000001000.00000 79 A52 0.00277 -0.01203 0.000001000.00000 80 A53 -0.06801 0.08006 0.000001000.00000 81 A54 -0.03842 0.04169 0.000001000.00000 82 A55 -0.06575 0.06896 0.000001000.00000 83 D1 -0.00239 -0.06840 0.000001000.00000 84 D2 -0.01051 -0.06110 0.000001000.00000 85 D3 0.00355 0.02898 0.000001000.00000 86 D4 0.00501 0.04699 0.000001000.00000 87 D5 0.09611 0.02288 0.000001000.00000 88 D6 0.01228 0.05219 0.000001000.00000 89 D7 0.03813 0.02030 0.000001000.00000 90 D8 0.18468 -0.10046 0.000001000.00000 91 D9 0.00205 0.06131 0.000001000.00000 92 D10 0.02790 0.02942 0.000001000.00000 93 D11 0.17445 -0.09133 0.000001000.00000 94 D12 -0.00880 -0.02257 0.000001000.00000 95 D13 0.07727 -0.02006 0.000001000.00000 96 D14 0.17591 -0.12467 0.000001000.00000 97 D15 -0.08662 0.01863 0.000001000.00000 98 D16 -0.00055 0.02114 0.000001000.00000 99 D17 0.09809 -0.08348 0.000001000.00000 100 D18 -0.18233 0.14032 0.000001000.00000 101 D19 -0.09626 0.14283 0.000001000.00000 102 D20 0.00238 0.03821 0.000001000.00000 103 D21 -0.03348 -0.00256 0.000001000.00000 104 D22 -0.01267 -0.00938 0.000001000.00000 105 D23 -0.02783 -0.00296 0.000001000.00000 106 D24 -0.01221 -0.00317 0.000001000.00000 107 D25 0.00859 -0.00999 0.000001000.00000 108 D26 -0.00657 -0.00357 0.000001000.00000 109 D27 -0.03399 -0.01037 0.000001000.00000 110 D28 -0.01318 -0.01719 0.000001000.00000 111 D29 -0.02834 -0.01077 0.000001000.00000 112 D30 -0.06724 0.11509 0.000001000.00000 113 D31 0.12546 -0.06578 0.000001000.00000 114 D32 0.00260 -0.01402 0.000001000.00000 115 D33 0.00443 0.00885 0.000001000.00000 116 D34 0.03079 0.01279 0.000001000.00000 117 D35 -0.01988 -0.02078 0.000001000.00000 118 D36 -0.01805 0.00209 0.000001000.00000 119 D37 -0.17744 0.08339 0.000001000.00000 120 D38 -0.17561 0.10627 0.000001000.00000 121 D39 -0.14925 0.11021 0.000001000.00000 122 D40 0.01740 -0.03096 0.000001000.00000 123 D41 -0.00207 -0.02304 0.000001000.00000 124 D42 0.01098 -0.01252 0.000001000.00000 125 D43 0.03716 -0.01558 0.000001000.00000 126 D44 0.01769 -0.00766 0.000001000.00000 127 D45 0.03074 0.00286 0.000001000.00000 128 D46 0.03467 -0.01943 0.000001000.00000 129 D47 0.01519 -0.01152 0.000001000.00000 130 D48 0.02824 -0.00100 0.000001000.00000 131 D49 -0.05556 0.06589 0.000001000.00000 132 D50 -0.05183 0.06059 0.000001000.00000 133 D51 -0.05281 0.06976 0.000001000.00000 134 D52 0.03103 -0.04720 0.000001000.00000 135 D53 0.05680 -0.05871 0.000001000.00000 136 D54 0.14227 -0.13247 0.000001000.00000 137 D55 0.16804 -0.14398 0.000001000.00000 138 D56 -0.03181 0.05896 0.000001000.00000 139 D57 -0.00605 0.04745 0.000001000.00000 140 D58 -0.04632 0.03822 0.000001000.00000 141 D59 -0.04585 0.03445 0.000001000.00000 142 D60 -0.04299 0.01238 0.000001000.00000 143 D61 -0.16013 0.14385 0.000001000.00000 144 D62 -0.15965 0.14008 0.000001000.00000 145 D63 -0.15679 0.11801 0.000001000.00000 146 D64 0.01019 -0.04461 0.000001000.00000 147 D65 0.01067 -0.04838 0.000001000.00000 148 D66 0.01353 -0.07044 0.000001000.00000 149 D67 0.01456 -0.00550 0.000001000.00000 150 D68 0.03232 -0.01462 0.000001000.00000 151 D69 -0.00800 0.00124 0.000001000.00000 152 D70 0.00975 -0.00789 0.000001000.00000 153 D71 -0.04415 0.06048 0.000001000.00000 154 D72 -0.14644 0.12201 0.000001000.00000 155 D73 0.02719 -0.05351 0.000001000.00000 156 D74 -0.06621 0.07641 0.000001000.00000 157 D75 -0.16850 0.13794 0.000001000.00000 158 D76 0.00513 -0.03759 0.000001000.00000 159 D77 -0.05465 0.07309 0.000001000.00000 160 D78 -0.03627 0.06361 0.000001000.00000 161 D79 -0.00251 0.00150 0.000001000.00000 162 D80 -0.01158 0.01115 0.000001000.00000 163 D81 -0.00263 -0.00232 0.000001000.00000 164 D82 0.11463 -0.10279 0.000001000.00000 165 D83 0.10556 -0.09314 0.000001000.00000 166 D84 0.11451 -0.10661 0.000001000.00000 167 D85 -0.05571 0.06468 0.000001000.00000 168 D86 -0.06479 0.07432 0.000001000.00000 169 D87 -0.05583 0.06086 0.000001000.00000 170 D88 0.03171 -0.02767 0.000001000.00000 171 D89 0.03047 -0.01122 0.000001000.00000 172 D90 0.01868 0.00890 0.000001000.00000 173 D91 0.04524 -0.03827 0.000001000.00000 174 D92 0.04400 -0.02183 0.000001000.00000 175 D93 0.03221 -0.00170 0.000001000.00000 176 D94 0.03550 -0.04045 0.000001000.00000 177 D95 0.03427 -0.02400 0.000001000.00000 178 D96 0.02247 -0.00388 0.000001000.00000 179 D97 0.01555 0.05130 0.000001000.00000 180 D98 0.03306 0.00521 0.000001000.00000 181 D99 0.02069 0.01977 0.000001000.00000 182 D100 -0.12370 0.04467 0.000001000.00000 RFO step: Lambda0=7.002560878D-09 Lambda=-3.79642203D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086017 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66264 -0.00001 0.00000 -0.00001 -0.00001 2.66263 R2 2.66247 -0.00003 0.00000 -0.00001 -0.00001 2.66245 R3 2.30659 -0.00009 0.00000 -0.00009 -0.00009 2.30650 R4 2.30650 0.00003 0.00000 0.00005 0.00005 2.30655 R5 2.81411 -0.00002 0.00000 0.00014 0.00014 2.81425 R6 2.66168 -0.00004 0.00000 0.00005 0.00005 2.66172 R7 4.08869 -0.00004 0.00000 -0.00075 -0.00075 4.08794 R8 2.06528 0.00000 0.00000 0.00006 0.00006 2.06534 R9 2.81452 -0.00005 0.00000 -0.00012 -0.00012 2.81440 R10 4.08480 0.00003 0.00000 0.00024 0.00024 4.08505 R11 2.06543 -0.00001 0.00000 -0.00002 -0.00002 2.06540 R12 5.82372 -0.00001 0.00000 0.00045 0.00045 5.82416 R13 2.63241 -0.00005 0.00000 -0.00005 -0.00005 2.63236 R14 2.81658 0.00003 0.00000 0.00013 0.00013 2.81671 R15 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 R16 2.64047 0.00003 0.00000 -0.00003 -0.00003 2.64044 R17 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R18 2.63257 -0.00004 0.00000 -0.00006 -0.00006 2.63251 R19 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R20 2.81660 0.00004 0.00000 0.00022 0.00022 2.81682 R21 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 R22 2.87797 0.00000 0.00000 0.00001 0.00001 2.87798 R23 2.12101 0.00002 0.00000 0.00007 0.00007 2.12108 R24 2.12801 0.00002 0.00000 0.00008 0.00008 2.12809 R25 2.12804 0.00001 0.00000 0.00001 0.00001 2.12805 R26 2.12111 0.00000 0.00000 0.00004 0.00004 2.12115 R27 4.21569 -0.00002 0.00000 -0.00075 -0.00075 4.21494 A1 1.88434 -0.00001 0.00000 -0.00004 -0.00004 1.88429 A2 2.02832 0.00000 0.00000 0.00000 0.00000 2.02832 A3 1.90273 -0.00001 0.00000 0.00003 0.00003 1.90276 A4 2.35209 0.00000 0.00000 -0.00002 -0.00002 2.35206 A5 1.86757 0.00000 0.00000 -0.00009 -0.00009 1.86749 A6 1.74722 -0.00004 0.00000 0.00008 0.00008 1.74730 A7 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A8 1.87708 0.00002 0.00000 0.00006 0.00006 1.87714 A9 2.20182 0.00001 0.00000 0.00004 0.00004 2.20186 A10 1.54579 0.00000 0.00000 -0.00006 -0.00006 1.54572 A11 1.86736 0.00001 0.00000 0.00004 0.00004 1.86739 A12 1.87789 0.00000 0.00000 0.00002 0.00002 1.87791 A13 2.20155 0.00000 0.00000 0.00002 0.00001 2.20156 A14 1.74699 -0.00003 0.00000 -0.00093 -0.00093 1.74607 A15 2.10303 0.00000 0.00000 0.00016 0.00016 2.10320 A16 1.54631 0.00001 0.00000 0.00038 0.00038 1.54669 A17 2.02856 -0.00002 0.00000 -0.00013 -0.00013 2.02843 A18 1.90273 0.00001 0.00000 0.00007 0.00007 1.90279 A19 1.62449 -0.00002 0.00000 -0.00141 -0.00141 1.62308 A20 2.35185 0.00001 0.00000 0.00007 0.00007 2.35191 A21 1.57273 -0.00002 0.00000 0.00051 0.00051 1.57324 A22 1.53459 0.00003 0.00000 0.00043 0.00043 1.53503 A23 1.68842 -0.00001 0.00000 -0.00025 -0.00025 1.68817 A24 1.65485 -0.00001 0.00000 -0.00007 -0.00007 1.65478 A25 1.71108 0.00000 0.00000 0.00028 0.00028 1.71135 A26 2.09330 0.00000 0.00000 0.00015 0.00015 2.09345 A27 2.09402 0.00000 0.00000 -0.00009 -0.00009 2.09393 A28 2.02891 0.00001 0.00000 -0.00004 -0.00004 2.02887 A29 2.06316 0.00002 0.00000 0.00010 0.00010 2.06326 A30 2.10726 -0.00001 0.00000 -0.00010 -0.00010 2.10716 A31 2.10009 0.00000 0.00000 0.00001 0.00001 2.10010 A32 2.06317 0.00000 0.00000 0.00003 0.00003 2.06320 A33 2.10003 0.00001 0.00000 0.00000 0.00000 2.10003 A34 2.10704 0.00000 0.00000 0.00006 0.00006 2.10710 A35 1.68869 -0.00001 0.00000 0.00012 0.00012 1.68881 A36 1.65634 -0.00002 0.00000 -0.00028 -0.00028 1.65606 A37 1.71090 0.00002 0.00000 0.00003 0.00003 1.71093 A38 2.09279 0.00000 0.00000 -0.00009 -0.00009 2.09271 A39 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A40 2.02894 0.00000 0.00000 0.00013 0.00013 2.02907 A41 1.98195 0.00000 0.00000 -0.00004 -0.00004 1.98191 A42 1.92139 0.00000 0.00000 0.00005 0.00005 1.92144 A43 1.87533 0.00000 0.00000 0.00006 0.00006 1.87538 A44 1.91892 0.00000 0.00000 -0.00007 -0.00007 1.91886 A45 1.90375 0.00000 0.00000 0.00002 0.00002 1.90378 A46 1.85780 0.00000 0.00000 -0.00001 -0.00001 1.85779 A47 1.98192 0.00000 0.00000 0.00007 0.00007 1.98199 A48 1.87555 0.00000 0.00000 0.00009 0.00009 1.87563 A49 1.92140 0.00000 0.00000 -0.00012 -0.00012 1.92127 A50 1.90381 -0.00001 0.00000 0.00002 0.00002 1.90383 A51 1.91896 0.00000 0.00000 -0.00012 -0.00012 1.91884 A52 1.85750 0.00000 0.00000 0.00008 0.00008 1.85757 A53 1.21917 -0.00004 0.00000 -0.00055 -0.00055 1.21862 A54 1.74489 0.00000 0.00000 0.00056 0.00056 1.74545 A55 1.82634 0.00000 0.00000 -0.00088 -0.00088 1.82546 D1 -3.12380 -0.00001 0.00000 0.00004 0.00004 -3.12376 D2 0.00942 -0.00001 0.00000 0.00013 0.00013 0.00956 D3 3.12326 0.00002 0.00000 -0.00017 -0.00017 3.12309 D4 -0.00951 0.00000 0.00000 -0.00033 -0.00033 -0.00984 D5 -1.56049 -0.00002 0.00000 -0.00030 -0.00030 -1.56080 D6 -0.00570 0.00001 0.00000 0.00013 0.00013 -0.00558 D7 1.94927 0.00001 0.00000 0.00019 0.00019 1.94946 D8 -2.68752 -0.00001 0.00000 0.00017 0.00017 -2.68735 D9 3.12532 0.00001 0.00000 0.00025 0.00025 3.12556 D10 -1.20289 0.00001 0.00000 0.00031 0.00031 -1.20258 D11 0.44351 -0.00001 0.00000 0.00029 0.00029 0.44380 D12 -0.00014 -0.00001 0.00000 -0.00032 -0.00032 -0.00046 D13 1.86403 -0.00004 0.00000 -0.00134 -0.00134 1.86270 D14 -2.64722 -0.00002 0.00000 -0.00081 -0.00081 -2.64803 D15 -1.86433 0.00003 0.00000 -0.00039 -0.00039 -1.86472 D16 -0.00016 0.00000 0.00000 -0.00141 -0.00141 -0.00156 D17 1.77178 0.00002 0.00000 -0.00088 -0.00088 1.77089 D18 2.64815 0.00001 0.00000 -0.00038 -0.00038 2.64777 D19 -1.77086 -0.00002 0.00000 -0.00140 -0.00140 -1.77226 D20 0.00107 0.00000 0.00000 -0.00087 -0.00087 0.00020 D21 -0.94335 0.00000 0.00000 0.00123 0.00123 -0.94212 D22 -3.05430 0.00001 0.00000 0.00114 0.00114 -3.05316 D23 1.17996 0.00000 0.00000 0.00115 0.00115 1.18111 D24 1.00423 -0.00001 0.00000 0.00118 0.00118 1.00541 D25 -1.10672 0.00000 0.00000 0.00109 0.00109 -1.10562 D26 3.12754 -0.00001 0.00000 0.00110 0.00110 3.12864 D27 -3.05078 0.00000 0.00000 0.00122 0.00122 -3.04955 D28 1.12146 0.00001 0.00000 0.00113 0.00113 1.12259 D29 -0.92747 0.00000 0.00000 0.00114 0.00114 -0.92633 D30 -2.43843 0.00002 0.00000 -0.00124 -0.00123 -2.43966 D31 1.25654 0.00001 0.00000 -0.00114 -0.00114 1.25540 D32 0.00594 0.00000 0.00000 0.00041 0.00041 0.00635 D33 -3.12451 -0.00002 0.00000 0.00021 0.00021 -3.12430 D34 1.62107 -0.00001 0.00000 -0.00094 -0.00094 1.62014 D35 -1.94975 0.00001 0.00000 0.00075 0.00075 -1.94901 D36 1.20298 -0.00001 0.00000 0.00054 0.00054 1.20353 D37 2.68657 0.00001 0.00000 0.00082 0.00082 2.68739 D38 -0.44388 -0.00001 0.00000 0.00062 0.00062 -0.44326 D39 -1.98149 0.00000 0.00000 -0.00053 -0.00052 -1.98201 D40 -1.00414 0.00001 0.00000 0.00130 0.00130 -1.00284 D41 1.10661 0.00001 0.00000 0.00118 0.00118 1.10779 D42 -3.12734 0.00001 0.00000 0.00126 0.00126 -3.12608 D43 0.94336 0.00001 0.00000 0.00097 0.00097 0.94433 D44 3.05411 0.00000 0.00000 0.00084 0.00084 3.05496 D45 -1.17984 0.00000 0.00000 0.00092 0.00092 -1.17891 D46 3.05078 0.00001 0.00000 0.00114 0.00114 3.05192 D47 -1.12165 0.00000 0.00000 0.00101 0.00101 -1.12064 D48 0.92758 0.00000 0.00000 0.00109 0.00109 0.92867 D49 1.64785 0.00001 0.00000 0.00087 0.00087 1.64872 D50 -2.60594 -0.00001 0.00000 0.00073 0.00073 -2.60521 D51 -0.25354 0.00000 0.00000 0.00076 0.00076 -0.25278 D52 -1.14912 0.00000 0.00000 -0.00023 -0.00023 -1.14935 D53 1.82254 0.00001 0.00000 -0.00012 -0.00012 1.82243 D54 0.58806 -0.00002 0.00000 -0.00043 -0.00043 0.58762 D55 -2.72346 -0.00001 0.00000 -0.00032 -0.00032 -2.72379 D56 -2.95272 0.00000 0.00000 -0.00038 -0.00038 -2.95310 D57 0.01895 0.00001 0.00000 -0.00027 -0.00027 0.01868 D58 1.19544 0.00000 0.00000 0.00082 0.00082 1.19626 D59 -2.98065 -0.00001 0.00000 0.00095 0.00095 -2.97970 D60 -0.96460 0.00000 0.00000 0.00102 0.00102 -0.96357 D61 -0.56085 0.00001 0.00000 0.00113 0.00113 -0.55972 D62 1.54625 0.00001 0.00000 0.00126 0.00126 1.54751 D63 -2.72089 0.00001 0.00000 0.00133 0.00133 -2.71955 D64 2.96554 0.00000 0.00000 0.00109 0.00109 2.96664 D65 -1.21054 0.00000 0.00000 0.00122 0.00122 -1.20932 D66 0.80551 0.00000 0.00000 0.00129 0.00129 0.80680 D67 -0.00078 0.00001 0.00000 -0.00012 -0.00012 -0.00089 D68 2.96986 0.00004 0.00000 0.00050 0.00050 2.97037 D69 -2.97317 0.00000 0.00000 -0.00021 -0.00021 -2.97338 D70 -0.00253 0.00002 0.00000 0.00040 0.00040 -0.00212 D71 1.15095 -0.00002 0.00000 -0.00029 -0.00029 1.15066 D72 -0.58803 0.00001 0.00000 -0.00002 -0.00002 -0.58804 D73 2.95447 -0.00001 0.00000 -0.00018 -0.00018 2.95429 D74 -1.81898 -0.00005 0.00000 -0.00091 -0.00091 -1.81988 D75 2.72523 -0.00002 0.00000 -0.00063 -0.00063 2.72460 D76 -0.01545 -0.00003 0.00000 -0.00080 -0.00080 -0.01625 D77 -1.74140 0.00000 0.00000 -0.00081 -0.00081 -1.74221 D78 1.22491 0.00003 0.00000 -0.00018 -0.00018 1.22472 D79 -1.19330 0.00000 0.00000 0.00075 0.00075 -1.19255 D80 0.96670 0.00001 0.00000 0.00067 0.00067 0.96737 D81 2.98298 0.00001 0.00000 0.00071 0.00071 2.98369 D82 0.56410 -0.00002 0.00000 0.00070 0.00070 0.56480 D83 2.72410 -0.00001 0.00000 0.00062 0.00062 2.72472 D84 -1.54281 -0.00001 0.00000 0.00066 0.00066 -1.54214 D85 -2.96399 0.00000 0.00000 0.00084 0.00084 -2.96315 D86 -0.80398 0.00000 0.00000 0.00076 0.00076 -0.80322 D87 1.21230 0.00000 0.00000 0.00080 0.00080 1.21310 D88 -0.00231 0.00001 0.00000 -0.00118 -0.00118 -0.00348 D89 -2.09342 0.00001 0.00000 -0.00134 -0.00134 -2.09477 D90 2.15905 0.00001 0.00000 -0.00138 -0.00138 2.15768 D91 -2.16365 0.00001 0.00000 -0.00116 -0.00116 -2.16481 D92 2.02842 0.00001 0.00000 -0.00133 -0.00133 2.02709 D93 -0.00229 0.00001 0.00000 -0.00136 -0.00136 -0.00365 D94 2.08851 0.00001 0.00000 -0.00112 -0.00112 2.08739 D95 -0.00260 0.00001 0.00000 -0.00128 -0.00128 -0.00389 D96 -2.03331 0.00001 0.00000 -0.00132 -0.00132 -2.03463 D97 0.58952 0.00000 0.00000 -0.00140 -0.00140 0.58812 D98 -1.60667 -0.00001 0.00000 -0.00131 -0.00131 -1.60799 D99 2.61692 0.00000 0.00000 -0.00132 -0.00132 2.61561 D100 0.35256 0.00001 0.00000 0.00210 0.00210 0.35466 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003305 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-1.863345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.054713 -7.135599 0.523493 2 8 0 -3.145378 -6.967503 -0.248002 3 8 0 1.013825 -6.782410 1.292158 4 6 0 -0.043865 -6.263252 0.973470 5 6 0 -0.554362 -4.864947 0.929186 6 6 0 -1.874303 -4.923725 0.441090 7 6 0 -2.179483 -6.358417 0.183042 8 6 0 -0.660250 -4.432029 3.046024 9 6 0 -1.443091 -5.529169 3.397947 10 6 0 -2.751998 -5.589625 2.912726 11 6 0 -3.203375 -4.548847 2.104232 12 6 0 -2.719612 -3.159231 2.342593 13 6 0 -1.291836 -3.093639 2.868492 14 1 0 0.421367 -4.436291 3.258821 15 1 0 -0.997435 -6.398779 3.904457 16 1 0 -3.346797 -6.508030 3.031516 17 1 0 -4.158725 -4.646545 1.562930 18 1 0 -2.809428 -2.553084 1.402186 19 1 0 -1.292494 -2.584313 3.872846 20 1 0 -0.662929 -2.457604 2.190362 21 1 0 -3.411005 -2.685262 3.094600 22 1 0 0.136719 -4.025308 0.820040 23 1 0 -2.391473 -4.137759 -0.115113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234802 0.000000 3 O 2.234824 4.439067 0.000000 4 C 1.409001 3.406956 1.220572 0.000000 5 C 2.360254 3.538344 2.503522 1.489236 0.000000 6 C 2.360277 2.503500 3.538405 2.329864 1.408523 7 C 1.408910 1.220548 3.406923 2.279188 2.329850 8 C 3.718610 4.843046 3.376813 2.833512 2.163246 9 C 3.315711 4.273117 3.470071 2.893924 2.706623 10 C 3.313494 3.470373 4.269707 3.398304 3.047818 11 C 3.715746 3.374354 4.840769 3.768330 2.915120 12 C 4.678944 4.625516 5.307485 4.320771 3.097659 13 C 4.678962 5.306126 4.626871 3.898074 2.728059 14 H 4.116685 5.605936 3.118180 2.962609 2.561834 15 H 3.460795 4.709567 3.319103 3.085182 3.376565 16 H 3.455094 3.317668 4.702731 3.899337 3.862280 17 H 4.112263 3.113389 5.602724 4.460188 3.666165 18 H 4.985035 4.724731 5.702331 4.647309 3.264011 19 H 5.655874 6.294992 5.440871 4.847684 3.796217 20 H 4.981524 5.696258 4.724640 4.043144 2.719862 21 H 5.654043 5.438854 6.294008 5.351526 4.195290 22 H 3.343855 4.535349 2.931522 2.250454 1.092931 23 H 3.343918 2.931464 4.535487 3.348731 2.234802 6 7 8 9 10 6 C 0.000000 7 C 1.489317 0.000000 8 C 2.915711 3.770373 0.000000 9 C 3.048853 3.400815 1.392984 0.000000 10 C 2.706059 2.893093 2.394412 1.397259 0.000000 11 C 2.161714 2.830878 2.714425 2.394438 1.393063 12 C 2.728314 3.897459 2.521071 2.891346 2.496581 13 C 3.095280 4.319529 1.490539 2.497000 2.892054 14 H 3.667056 4.463117 1.102359 2.165627 3.394144 15 H 3.865177 3.904843 2.172258 1.100628 2.171809 16 H 3.374696 3.082015 3.395221 2.171759 1.100620 17 H 2.560066 2.958377 3.805905 3.394257 2.165694 18 H 2.723620 4.045208 3.294178 3.834974 3.391993 19 H 4.193840 5.352127 2.120712 2.986702 3.476188 20 H 3.257166 4.641725 2.151864 3.391375 3.833481 21 H 3.796483 4.846224 3.258866 3.471673 2.983738 22 H 2.234942 3.348725 2.399080 3.376832 3.895011 23 H 1.092963 2.250590 3.616147 3.895772 3.377232 11 12 13 14 15 11 C 0.000000 12 C 1.490595 0.000000 13 C 2.521052 1.522963 0.000000 14 H 3.805851 3.512279 2.211365 0.000000 15 H 3.395472 3.987478 3.476183 2.506234 0.000000 16 H 2.172286 3.475979 3.988421 4.306139 2.508677 17 H 1.102382 2.211566 3.512130 4.888507 4.306603 18 H 2.152007 1.122429 2.178380 4.175117 4.932956 19 H 3.261726 2.169993 1.126117 2.596953 3.825991 20 H 3.291592 2.178394 1.122464 2.496498 4.310786 21 H 2.120587 1.126137 2.169970 4.216651 4.502377 22 H 3.616555 3.350654 2.665508 2.489494 4.053800 23 H 2.398680 2.665616 3.346832 4.402797 4.817935 16 17 18 19 20 16 H 0.000000 17 H 2.506212 0.000000 18 H 4.311042 2.495801 0.000000 19 H 4.508165 4.219454 2.899349 0.000000 20 H 4.931190 4.172017 2.288623 1.800878 0.000000 21 H 3.823827 2.598409 1.801008 2.259191 2.901964 22 H 4.815539 4.403255 3.344566 3.665888 2.230451 23 H 4.053653 2.489552 2.233401 4.418683 3.335566 21 22 23 21 H 0.000000 22 H 4.422181 0.000000 23 H 3.667622 2.697946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.155488 -0.000045 0.218873 2 8 0 -1.950713 2.219484 0.057321 3 8 0 -1.950496 -2.219584 0.057430 4 6 0 -1.467585 -1.139637 -0.243082 5 6 0 -0.277671 -0.704226 -1.025608 6 6 0 -0.277377 0.704297 -1.025116 7 6 0 -1.467567 1.139551 -0.242768 8 6 0 1.305686 -1.357403 0.295745 9 6 0 0.848349 -0.700267 1.435666 10 6 0 0.846257 0.696991 1.436621 11 6 0 1.302676 1.357020 0.297908 12 6 0 2.402128 0.763147 -0.514738 13 6 0 2.402183 -0.759812 -0.518064 14 1 0 1.156750 -2.444492 0.189669 15 1 0 0.352593 -1.257307 2.245181 16 1 0 0.347100 1.251364 2.245865 17 1 0 1.151575 2.444010 0.193667 18 1 0 2.354413 1.148277 -1.567945 19 1 0 3.377782 -1.128841 -0.093608 20 1 0 2.350643 -1.140338 -1.572801 21 1 0 3.376075 1.130332 -0.084869 22 1 0 0.141832 -1.348876 -1.802101 23 1 0 0.142345 1.349070 -1.801434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579122 0.8575825 0.6506422 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5873329045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 0.000065 -0.000032 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515043007175E-01 A.U. after 11 cycles NFock= 10 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 8 0.000022261 0.000028267 0.000005666 2 8 -0.000048177 -0.000021867 0.000018067 3 8 -0.000023008 0.000012141 0.000003266 4 6 -0.000001599 0.000014657 0.000036305 5 6 -0.000037517 0.000000241 -0.000017860 6 6 0.000090041 -0.000016930 -0.000019684 7 6 0.000024639 0.000061138 -0.000010623 8 6 0.000010259 0.000015644 0.000017925 9 6 0.000017422 -0.000003028 -0.000024324 10 6 0.000025687 -0.000028408 -0.000089038 11 6 -0.000057499 0.000034484 0.000062130 12 6 -0.000003771 -0.000031067 -0.000014310 13 6 0.000002368 -0.000012360 -0.000012140 14 1 0.000003747 -0.000007075 -0.000008299 15 1 0.000002578 -0.000003345 -0.000003415 16 1 -0.000033951 0.000016023 0.000062774 17 1 0.000009644 0.000001509 -0.000003280 18 1 -0.000001242 -0.000017778 0.000001654 19 1 -0.000005076 -0.000015728 0.000000501 20 1 -0.000000797 -0.000008019 0.000011901 21 1 0.000004093 -0.000003788 -0.000015202 22 1 -0.000006132 -0.000007573 -0.000006940 23 1 0.000006030 -0.000007139 0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090041 RMS 0.000026755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052063 RMS 0.000012049 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 40 41 42 43 46 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06358 0.00089 0.00420 0.00532 0.00898 Eigenvalues --- 0.01108 0.01457 0.01889 0.02050 0.02526 Eigenvalues --- 0.03002 0.03045 0.03211 0.03288 0.03451 Eigenvalues --- 0.03863 0.04176 0.04908 0.05019 0.05569 Eigenvalues --- 0.05934 0.06413 0.06631 0.06958 0.07405 Eigenvalues --- 0.07487 0.08215 0.09095 0.09269 0.10214 Eigenvalues --- 0.10640 0.11734 0.12939 0.13734 0.14739 Eigenvalues --- 0.15903 0.18384 0.18708 0.20416 0.25027 Eigenvalues --- 0.26525 0.28395 0.29356 0.30007 0.30933 Eigenvalues --- 0.31316 0.31434 0.31795 0.32364 0.32693 Eigenvalues --- 0.33015 0.33141 0.34117 0.34412 0.35747 Eigenvalues --- 0.38615 0.41588 0.43496 0.49072 0.51962 Eigenvalues --- 0.61406 0.97230 1.029531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D55 R6 D18 1 0.50454 0.46957 -0.14515 -0.14388 0.14370 D61 D19 D62 D75 D54 1 0.14293 0.14188 0.14136 0.13722 -0.13353 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00276 -0.01756 0.00001 -0.06358 2 R2 0.00278 -0.01617 0.00000 0.00089 3 R3 0.00023 -0.01369 0.00001 0.00420 4 R4 0.00024 -0.01719 0.00000 0.00532 5 R5 0.00529 -0.01554 0.00002 0.00898 6 R6 0.06862 -0.14388 -0.00001 0.01108 7 R7 -0.17107 0.50454 -0.00002 0.01457 8 R8 0.01239 -0.00571 0.00000 0.01889 9 R9 0.01095 -0.01248 0.00000 0.02050 10 R10 -0.18205 0.46957 0.00000 0.02526 11 R11 0.01223 -0.01093 -0.00001 0.03002 12 R12 0.44189 -0.00978 0.00001 0.03045 13 R13 0.04811 -0.11303 0.00000 0.03211 14 R14 0.01445 -0.01177 0.00000 0.03288 15 R15 0.00691 -0.00581 -0.00001 0.03451 16 R16 -0.03705 0.06827 -0.00001 0.03863 17 R17 -0.00282 -0.00016 0.00001 0.04176 18 R18 0.04542 -0.09597 -0.00002 0.04908 19 R19 -0.01006 -0.00003 0.00001 0.05019 20 R20 0.02101 0.00379 0.00000 0.05569 21 R21 0.00690 0.00027 0.00002 0.05934 22 R22 0.00363 -0.00914 0.00001 0.06413 23 R23 -0.00147 0.00217 -0.00002 0.06631 24 R24 -0.00286 0.00280 0.00001 0.06958 25 R25 -0.00248 -0.00009 0.00000 0.07405 26 R26 -0.00800 -0.00852 0.00000 0.07487 27 R27 0.25824 0.10493 -0.00001 0.08215 28 A1 0.01214 -0.02427 0.00000 0.09095 29 A2 0.00022 -0.00290 0.00003 0.09269 30 A3 0.00335 -0.00446 0.00002 0.10214 31 A4 -0.00365 0.00742 -0.00003 0.10640 32 A5 -0.00739 0.01871 -0.00001 0.11734 33 A6 0.07199 -0.03395 -0.00003 0.12939 34 A7 -0.02223 0.02764 0.00000 0.13734 35 A8 -0.00071 -0.02064 0.00002 0.14739 36 A9 -0.05263 0.03049 0.00000 0.15903 37 A10 0.09135 -0.09391 0.00001 0.18384 38 A11 -0.01114 0.01353 0.00000 0.18708 39 A12 -0.00672 0.00209 0.00006 0.20416 40 A13 -0.04899 0.02131 -0.00001 0.25027 41 A14 0.08306 -0.00746 -0.00001 0.26525 42 A15 -0.02687 0.01402 -0.00001 0.28395 43 A16 0.09592 -0.08607 0.00000 0.29356 44 A17 -0.00139 -0.00575 0.00000 0.30007 45 A18 0.00313 -0.00307 0.00000 0.30933 46 A19 0.06136 0.00786 0.00000 0.31316 47 A20 -0.00175 0.00860 0.00000 0.31434 48 A21 0.05581 -0.00377 -0.00001 0.31795 49 A22 -0.10608 0.01784 0.00001 0.32364 50 A23 0.07026 -0.07714 0.00000 0.32693 51 A24 0.06681 -0.03716 0.00001 0.33015 52 A25 0.01945 -0.05191 0.00001 0.33141 53 A26 -0.04431 0.02680 0.00000 0.34117 54 A27 -0.01500 0.02935 -0.00001 0.34412 55 A28 -0.00163 0.00850 -0.00007 0.35747 56 A29 -0.01929 0.02304 -0.00002 0.38615 57 A30 -0.00402 0.01128 -0.00003 0.41588 58 A31 0.02679 -0.03555 -0.00003 0.43496 59 A32 -0.01265 0.02370 -0.00003 0.49072 60 A33 0.02847 -0.04484 -0.00004 0.51962 61 A34 -0.01292 0.02006 -0.00005 0.61406 62 A35 0.07933 -0.08796 -0.00004 0.97230 63 A36 0.05422 -0.01429 0.00001 1.02953 64 A37 0.02234 -0.05321 0.000001000.00000 65 A38 -0.04238 0.02638 0.000001000.00000 66 A39 -0.01697 0.01337 0.000001000.00000 67 A40 -0.00173 0.02139 0.000001000.00000 68 A41 -0.01753 0.00242 0.000001000.00000 69 A42 -0.00341 0.00292 0.000001000.00000 70 A43 0.01018 -0.01688 0.000001000.00000 71 A44 0.00486 0.00176 0.000001000.00000 72 A45 0.00319 0.01439 0.000001000.00000 73 A46 0.00428 -0.00537 0.000001000.00000 74 A47 -0.01523 0.03248 0.000001000.00000 75 A48 0.00625 -0.02769 0.000001000.00000 76 A49 -0.00747 0.01304 0.000001000.00000 77 A50 0.00449 -0.00211 0.000001000.00000 78 A51 0.01033 -0.00751 0.000001000.00000 79 A52 0.00277 -0.01162 0.000001000.00000 80 A53 -0.06786 0.07898 0.000001000.00000 81 A54 -0.03845 0.03947 0.000001000.00000 82 A55 -0.06546 0.06925 0.000001000.00000 83 D1 -0.00238 -0.05418 0.000001000.00000 84 D2 -0.01053 -0.04780 0.000001000.00000 85 D3 0.00357 0.01328 0.000001000.00000 86 D4 0.00504 0.03403 0.000001000.00000 87 D5 0.09612 0.01258 0.000001000.00000 88 D6 0.01227 0.04367 0.000001000.00000 89 D7 0.03809 0.01339 0.000001000.00000 90 D8 0.18459 -0.11195 0.000001000.00000 91 D9 0.00201 0.05164 0.000001000.00000 92 D10 0.02784 0.02136 0.000001000.00000 93 D11 0.17434 -0.10398 0.000001000.00000 94 D12 -0.00876 -0.02204 0.000001000.00000 95 D13 0.07742 -0.02386 0.000001000.00000 96 D14 0.17595 -0.12617 0.000001000.00000 97 D15 -0.08655 0.01691 0.000001000.00000 98 D16 -0.00036 0.01509 0.000001000.00000 99 D17 0.09817 -0.08722 0.000001000.00000 100 D18 -0.18224 0.14370 0.000001000.00000 101 D19 -0.09605 0.14188 0.000001000.00000 102 D20 0.00248 0.03957 0.000001000.00000 103 D21 -0.03363 0.00346 0.000001000.00000 104 D22 -0.01282 -0.00388 0.000001000.00000 105 D23 -0.02798 0.00368 0.000001000.00000 106 D24 -0.01238 0.00348 0.000001000.00000 107 D25 0.00843 -0.00387 0.000001000.00000 108 D26 -0.00673 0.00370 0.000001000.00000 109 D27 -0.03412 -0.00399 0.000001000.00000 110 D28 -0.01331 -0.01134 0.000001000.00000 111 D29 -0.02847 -0.00377 0.000001000.00000 112 D30 -0.06705 0.11103 0.000001000.00000 113 D31 0.12559 -0.07289 0.000001000.00000 114 D32 0.00256 -0.00639 0.000001000.00000 115 D33 0.00441 0.01994 0.000001000.00000 116 D34 0.03096 0.00812 0.000001000.00000 117 D35 -0.01993 -0.00994 0.000001000.00000 118 D36 -0.01808 0.01639 0.000001000.00000 119 D37 -0.17751 0.09316 0.000001000.00000 120 D38 -0.17565 0.11949 0.000001000.00000 121 D39 -0.14910 0.10767 0.000001000.00000 122 D40 0.01723 -0.02569 0.000001000.00000 123 D41 -0.00224 -0.01647 0.000001000.00000 124 D42 0.01080 -0.00649 0.000001000.00000 125 D43 0.03704 -0.01327 0.000001000.00000 126 D44 0.01757 -0.00405 0.000001000.00000 127 D45 0.03060 0.00593 0.000001000.00000 128 D46 0.03448 -0.01607 0.000001000.00000 129 D47 0.01501 -0.00685 0.000001000.00000 130 D48 0.02804 0.00313 0.000001000.00000 131 D49 -0.05562 0.06836 0.000001000.00000 132 D50 -0.05193 0.06261 0.000001000.00000 133 D51 -0.05296 0.07082 0.000001000.00000 134 D52 0.03104 -0.04911 0.000001000.00000 135 D53 0.05675 -0.06073 0.000001000.00000 136 D54 0.14233 -0.13353 0.000001000.00000 137 D55 0.16804 -0.14515 0.000001000.00000 138 D56 -0.03170 0.05261 0.000001000.00000 139 D57 -0.00600 0.04099 0.000001000.00000 140 D58 -0.04644 0.03548 0.000001000.00000 141 D59 -0.04597 0.03391 0.000001000.00000 142 D60 -0.04313 0.01158 0.000001000.00000 143 D61 -0.16029 0.14293 0.000001000.00000 144 D62 -0.15982 0.14136 0.000001000.00000 145 D63 -0.15698 0.11903 0.000001000.00000 146 D64 0.00998 -0.04095 0.000001000.00000 147 D65 0.01045 -0.04251 0.000001000.00000 148 D66 0.01330 -0.06485 0.000001000.00000 149 D67 0.01458 -0.00625 0.000001000.00000 150 D68 0.03223 -0.01118 0.000001000.00000 151 D69 -0.00793 0.00062 0.000001000.00000 152 D70 0.00972 -0.00430 0.000001000.00000 153 D71 -0.04412 0.06157 0.000001000.00000 154 D72 -0.14642 0.12569 0.000001000.00000 155 D73 0.02717 -0.05252 0.000001000.00000 156 D74 -0.06605 0.07310 0.000001000.00000 157 D75 -0.16834 0.13722 0.000001000.00000 158 D76 0.00525 -0.04099 0.000001000.00000 159 D77 -0.05450 0.06949 0.000001000.00000 160 D78 -0.03624 0.06458 0.000001000.00000 161 D79 -0.00264 -0.00205 0.000001000.00000 162 D80 -0.01171 0.00427 0.000001000.00000 163 D81 -0.00276 -0.00994 0.000001000.00000 164 D82 0.11450 -0.10841 0.000001000.00000 165 D83 0.10544 -0.10208 0.000001000.00000 166 D84 0.11439 -0.11630 0.000001000.00000 167 D85 -0.05581 0.06155 0.000001000.00000 168 D86 -0.06488 0.06787 0.000001000.00000 169 D87 -0.05593 0.05366 0.000001000.00000 170 D88 0.03190 -0.02398 0.000001000.00000 171 D89 0.03069 -0.00843 0.000001000.00000 172 D90 0.01892 0.01103 0.000001000.00000 173 D91 0.04542 -0.03093 0.000001000.00000 174 D92 0.04421 -0.01538 0.000001000.00000 175 D93 0.03245 0.00408 0.000001000.00000 176 D94 0.03568 -0.03375 0.000001000.00000 177 D95 0.03447 -0.01820 0.000001000.00000 178 D96 0.02271 0.00126 0.000001000.00000 179 D97 0.01582 0.04742 0.000001000.00000 180 D98 0.03328 0.00190 0.000001000.00000 181 D99 0.02093 0.01496 0.000001000.00000 182 D100 -0.12403 0.05297 0.000001000.00000 RFO step: Lambda0=2.564977578D-09 Lambda=-2.61135554D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042585 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66263 -0.00002 0.00000 -0.00004 -0.00004 2.66259 R2 2.66245 0.00000 0.00000 0.00004 0.00004 2.66250 R3 2.30650 0.00004 0.00000 0.00003 0.00003 2.30653 R4 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30653 R5 2.81425 -0.00004 0.00000 -0.00005 -0.00005 2.81420 R6 2.66172 -0.00004 0.00000 -0.00001 -0.00001 2.66171 R7 4.08794 -0.00002 0.00000 -0.00031 -0.00031 4.08763 R8 2.06534 -0.00001 0.00000 -0.00002 -0.00002 2.06532 R9 2.81440 -0.00004 0.00000 -0.00005 -0.00005 2.81435 R10 4.08505 0.00003 0.00000 0.00004 0.00004 4.08509 R11 2.06540 -0.00001 0.00000 -0.00002 -0.00002 2.06538 R12 5.82416 0.00000 0.00000 0.00043 0.00043 5.82459 R13 2.63236 -0.00001 0.00000 0.00004 0.00004 2.63239 R14 2.81671 -0.00002 0.00000 -0.00004 -0.00004 2.81667 R15 2.08316 0.00000 0.00000 0.00000 0.00000 2.08315 R16 2.64044 0.00001 0.00000 -0.00004 -0.00004 2.64039 R17 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R18 2.63251 -0.00001 0.00000 0.00002 0.00002 2.63253 R19 2.07987 0.00000 0.00000 0.00001 0.00001 2.07987 R20 2.81682 -0.00005 0.00000 -0.00005 -0.00005 2.81677 R21 2.08320 -0.00001 0.00000 -0.00001 -0.00001 2.08319 R22 2.87798 0.00000 0.00000 -0.00002 -0.00002 2.87796 R23 2.12108 -0.00001 0.00000 0.00001 0.00001 2.12110 R24 2.12809 -0.00001 0.00000 -0.00004 -0.00004 2.12805 R25 2.12805 -0.00001 0.00000 0.00001 0.00001 2.12806 R26 2.12115 -0.00001 0.00000 -0.00002 -0.00002 2.12113 R27 4.21494 -0.00001 0.00000 0.00146 0.00146 4.21640 A1 1.88429 0.00000 0.00000 0.00002 0.00002 1.88431 A2 2.02832 0.00001 0.00000 0.00003 0.00003 2.02835 A3 1.90276 -0.00001 0.00000 0.00000 0.00000 1.90276 A4 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35204 A5 1.86749 0.00001 0.00000 -0.00001 -0.00001 1.86748 A6 1.74730 -0.00003 0.00000 -0.00039 -0.00039 1.74691 A7 2.10314 0.00000 0.00000 0.00009 0.00009 2.10323 A8 1.87714 0.00001 0.00000 0.00015 0.00015 1.87729 A9 2.20186 0.00000 0.00000 0.00004 0.00004 2.20190 A10 1.54572 0.00001 0.00000 -0.00002 -0.00002 1.54570 A11 1.86739 0.00001 0.00000 0.00003 0.00003 1.86743 A12 1.87791 0.00000 0.00000 -0.00009 -0.00009 1.87782 A13 2.20156 -0.00001 0.00000 0.00005 0.00005 2.20161 A14 1.74607 -0.00002 0.00000 -0.00029 -0.00029 1.74578 A15 2.10320 0.00000 0.00000 -0.00003 -0.00003 2.10317 A16 1.54669 0.00001 0.00000 0.00023 0.00023 1.54692 A17 2.02843 0.00001 0.00000 0.00000 0.00000 2.02843 A18 1.90279 -0.00002 0.00000 -0.00005 -0.00005 1.90275 A19 1.62308 -0.00001 0.00000 -0.00051 -0.00051 1.62257 A20 2.35191 0.00001 0.00000 0.00004 0.00004 2.35196 A21 1.57324 -0.00002 0.00000 0.00026 0.00026 1.57350 A22 1.53503 0.00002 0.00000 0.00022 0.00022 1.53525 A23 1.68817 0.00000 0.00000 -0.00011 -0.00011 1.68806 A24 1.65478 -0.00001 0.00000 0.00019 0.00019 1.65497 A25 1.71135 0.00000 0.00000 0.00012 0.00012 1.71148 A26 2.09345 -0.00001 0.00000 -0.00011 -0.00011 2.09333 A27 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A28 2.02887 0.00001 0.00000 0.00004 0.00004 2.02891 A29 2.06326 0.00000 0.00000 0.00002 0.00002 2.06328 A30 2.10716 0.00000 0.00000 0.00000 0.00000 2.10715 A31 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A32 2.06320 0.00000 0.00000 0.00004 0.00004 2.06324 A33 2.10003 0.00000 0.00000 -0.00004 -0.00004 2.09999 A34 2.10710 0.00001 0.00000 0.00009 0.00009 2.10718 A35 1.68881 0.00000 0.00000 0.00000 0.00000 1.68881 A36 1.65606 -0.00001 0.00000 -0.00035 -0.00035 1.65571 A37 1.71093 0.00001 0.00000 0.00013 0.00013 1.71106 A38 2.09271 0.00000 0.00000 0.00013 0.00013 2.09283 A39 2.09390 0.00000 0.00000 -0.00001 -0.00001 2.09389 A40 2.02907 0.00000 0.00000 -0.00004 -0.00004 2.02903 A41 1.98191 0.00001 0.00000 0.00003 0.00003 1.98194 A42 1.92144 -0.00001 0.00000 -0.00013 -0.00013 1.92131 A43 1.87538 -0.00001 0.00000 0.00009 0.00009 1.87547 A44 1.91886 0.00000 0.00000 -0.00004 -0.00004 1.91882 A45 1.90378 0.00000 0.00000 0.00011 0.00011 1.90388 A46 1.85779 0.00000 0.00000 -0.00005 -0.00005 1.85773 A47 1.98199 0.00000 0.00000 0.00004 0.00004 1.98202 A48 1.87563 0.00000 0.00000 -0.00011 -0.00011 1.87552 A49 1.92127 0.00000 0.00000 0.00004 0.00004 1.92132 A50 1.90383 0.00000 0.00000 0.00004 0.00004 1.90386 A51 1.91884 0.00000 0.00000 -0.00005 -0.00005 1.91879 A52 1.85757 0.00000 0.00000 0.00004 0.00004 1.85762 A53 1.21862 -0.00003 0.00000 -0.00056 -0.00056 1.21805 A54 1.74545 0.00000 0.00000 -0.00059 -0.00059 1.74486 A55 1.82546 -0.00001 0.00000 0.00003 0.00003 1.82549 D1 -3.12376 -0.00001 0.00000 0.00049 0.00049 -3.12327 D2 0.00956 -0.00001 0.00000 0.00045 0.00045 0.01001 D3 3.12309 0.00001 0.00000 -0.00055 -0.00055 3.12254 D4 -0.00984 0.00000 0.00000 -0.00046 -0.00046 -0.01030 D5 -1.56080 -0.00001 0.00000 -0.00052 -0.00052 -1.56132 D6 -0.00558 0.00001 0.00000 -0.00027 -0.00027 -0.00585 D7 1.94946 0.00001 0.00000 -0.00027 -0.00027 1.94919 D8 -2.68735 0.00000 0.00000 -0.00051 -0.00051 -2.68786 D9 3.12556 0.00001 0.00000 -0.00032 -0.00032 3.12524 D10 -1.20258 0.00001 0.00000 -0.00032 -0.00032 -1.20290 D11 0.44380 0.00000 0.00000 -0.00056 -0.00056 0.44323 D12 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D13 1.86270 -0.00002 0.00000 -0.00036 -0.00036 1.86233 D14 -2.64803 -0.00001 0.00000 -0.00011 -0.00011 -2.64814 D15 -1.86472 0.00002 0.00000 0.00037 0.00037 -1.86435 D16 -0.00156 0.00000 0.00000 0.00002 0.00002 -0.00154 D17 1.77089 0.00001 0.00000 0.00027 0.00027 1.77117 D18 2.64777 0.00001 0.00000 0.00027 0.00027 2.64804 D19 -1.77226 -0.00001 0.00000 -0.00009 -0.00009 -1.77235 D20 0.00020 0.00000 0.00000 0.00017 0.00017 0.00037 D21 -0.94212 0.00000 0.00000 0.00013 0.00013 -0.94199 D22 -3.05316 0.00001 0.00000 0.00023 0.00023 -3.05293 D23 1.18111 0.00000 0.00000 0.00013 0.00013 1.18123 D24 1.00541 0.00000 0.00000 0.00000 0.00000 1.00542 D25 -1.10562 0.00001 0.00000 0.00010 0.00010 -1.10552 D26 3.12864 0.00000 0.00000 0.00000 0.00000 3.12864 D27 -3.04955 0.00000 0.00000 0.00006 0.00006 -3.04949 D28 1.12259 0.00001 0.00000 0.00016 0.00016 1.12276 D29 -0.92633 0.00000 0.00000 0.00006 0.00006 -0.92627 D30 -2.43966 0.00002 0.00000 0.00066 0.00066 -2.43900 D31 1.25540 0.00001 0.00000 0.00038 0.00038 1.25577 D32 0.00635 0.00000 0.00000 0.00029 0.00029 0.00664 D33 -3.12430 -0.00001 0.00000 0.00041 0.00041 -3.12389 D34 1.62014 -0.00001 0.00000 -0.00017 -0.00017 1.61996 D35 -1.94901 0.00000 0.00000 0.00050 0.00050 -1.94851 D36 1.20353 -0.00001 0.00000 0.00062 0.00062 1.20415 D37 2.68739 0.00001 0.00000 0.00040 0.00040 2.68780 D38 -0.44326 -0.00001 0.00000 0.00052 0.00052 -0.44274 D39 -1.98201 0.00000 0.00000 -0.00006 -0.00006 -1.98207 D40 -1.00284 0.00000 0.00000 0.00002 0.00002 -1.00282 D41 1.10779 0.00000 0.00000 0.00009 0.00009 1.10788 D42 -3.12608 0.00000 0.00000 0.00000 0.00000 -3.12608 D43 0.94433 0.00000 0.00000 -0.00009 -0.00009 0.94424 D44 3.05496 0.00000 0.00000 -0.00003 -0.00003 3.05493 D45 -1.17891 0.00000 0.00000 -0.00011 -0.00011 -1.17903 D46 3.05192 0.00000 0.00000 -0.00009 -0.00009 3.05182 D47 -1.12064 0.00000 0.00000 -0.00003 -0.00003 -1.12067 D48 0.92867 0.00000 0.00000 -0.00012 -0.00012 0.92856 D49 1.64872 -0.00001 0.00000 -0.00014 -0.00014 1.64858 D50 -2.60521 0.00000 0.00000 -0.00014 -0.00014 -2.60536 D51 -0.25278 0.00001 0.00000 -0.00012 -0.00012 -0.25290 D52 -1.14935 -0.00001 0.00000 -0.00019 -0.00019 -1.14954 D53 1.82243 0.00000 0.00000 -0.00011 -0.00011 1.82232 D54 0.58762 -0.00001 0.00000 -0.00006 -0.00006 0.58756 D55 -2.72379 0.00000 0.00000 0.00002 0.00002 -2.72376 D56 -2.95310 0.00000 0.00000 -0.00027 -0.00027 -2.95337 D57 0.01868 0.00000 0.00000 -0.00019 -0.00019 0.01849 D58 1.19626 0.00000 0.00000 -0.00076 -0.00076 1.19550 D59 -2.97970 0.00000 0.00000 -0.00077 -0.00077 -2.98047 D60 -0.96357 0.00000 0.00000 -0.00076 -0.00076 -0.96433 D61 -0.55972 0.00000 0.00000 -0.00072 -0.00072 -0.56044 D62 1.54751 0.00000 0.00000 -0.00073 -0.00073 1.54678 D63 -2.71955 0.00000 0.00000 -0.00072 -0.00072 -2.72027 D64 2.96664 0.00000 0.00000 -0.00052 -0.00052 2.96612 D65 -1.20932 -0.00001 0.00000 -0.00052 -0.00052 -1.20985 D66 0.80680 0.00000 0.00000 -0.00051 -0.00051 0.80629 D67 -0.00089 0.00001 0.00000 0.00030 0.00030 -0.00059 D68 2.97037 0.00002 0.00000 0.00087 0.00087 2.97123 D69 -2.97338 0.00000 0.00000 0.00022 0.00022 -2.97316 D70 -0.00212 0.00002 0.00000 0.00079 0.00079 -0.00134 D71 1.15066 -0.00002 0.00000 -0.00020 -0.00020 1.15046 D72 -0.58804 0.00000 0.00000 0.00019 0.00019 -0.58785 D73 2.95429 0.00000 0.00000 -0.00004 -0.00004 2.95424 D74 -1.81988 -0.00003 0.00000 -0.00075 -0.00075 -1.82064 D75 2.72460 -0.00001 0.00000 -0.00037 -0.00037 2.72423 D76 -0.01625 -0.00002 0.00000 -0.00060 -0.00060 -0.01685 D77 -1.74221 0.00000 0.00000 -0.00020 -0.00020 -1.74241 D78 1.22472 0.00002 0.00000 0.00038 0.00038 1.22510 D79 -1.19255 0.00000 0.00000 -0.00077 -0.00077 -1.19332 D80 0.96737 0.00001 0.00000 -0.00090 -0.00090 0.96647 D81 2.98369 0.00000 0.00000 -0.00098 -0.00098 2.98271 D82 0.56480 -0.00001 0.00000 -0.00096 -0.00096 0.56384 D83 2.72472 0.00000 0.00000 -0.00109 -0.00109 2.72363 D84 -1.54214 -0.00001 0.00000 -0.00117 -0.00117 -1.54332 D85 -2.96315 0.00000 0.00000 -0.00073 -0.00073 -2.96388 D86 -0.80322 0.00000 0.00000 -0.00086 -0.00086 -0.80409 D87 1.21310 0.00000 0.00000 -0.00095 -0.00095 1.21215 D88 -0.00348 0.00001 0.00000 0.00115 0.00115 -0.00233 D89 -2.09477 0.00001 0.00000 0.00124 0.00124 -2.09352 D90 2.15768 0.00001 0.00000 0.00120 0.00120 2.15888 D91 -2.16481 0.00001 0.00000 0.00133 0.00133 -2.16348 D92 2.02709 0.00001 0.00000 0.00142 0.00142 2.02851 D93 -0.00365 0.00001 0.00000 0.00138 0.00138 -0.00227 D94 2.08739 0.00000 0.00000 0.00136 0.00136 2.08875 D95 -0.00389 0.00001 0.00000 0.00145 0.00145 -0.00244 D96 -2.03463 0.00000 0.00000 0.00140 0.00140 -2.03323 D97 0.58812 0.00000 0.00000 0.00046 0.00046 0.58859 D98 -1.60799 0.00000 0.00000 0.00042 0.00042 -1.60756 D99 2.61561 0.00000 0.00000 0.00038 0.00038 2.61599 D100 0.35466 0.00000 0.00000 -0.00052 -0.00052 0.35414 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.292838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.055067 -7.135469 0.524301 2 8 0 -3.145491 -6.967430 -0.247954 3 8 0 1.013687 -6.782117 1.292288 4 6 0 -0.044069 -6.263040 0.973715 5 6 0 -0.554482 -4.864743 0.929067 6 6 0 -1.874416 -4.923586 0.440978 7 6 0 -2.179695 -6.358290 0.183276 8 6 0 -0.660069 -4.432085 3.045803 9 6 0 -1.442803 -5.529370 3.397584 10 6 0 -2.751807 -5.589735 2.912677 11 6 0 -3.203358 -4.548924 2.104300 12 6 0 -2.719416 -3.159327 2.342249 13 6 0 -1.291892 -3.093760 2.868800 14 1 0 0.421554 -4.436277 3.258566 15 1 0 -0.997009 -6.399093 3.903791 16 1 0 -3.346790 -6.507944 3.032083 17 1 0 -4.158826 -4.646609 1.563213 18 1 0 -2.808577 -2.553743 1.401407 19 1 0 -1.293058 -2.585135 3.873512 20 1 0 -0.662885 -2.457138 2.191330 21 1 0 -3.411136 -2.684712 3.093516 22 1 0 0.136577 -4.025100 0.819940 23 1 0 -2.391613 -4.137739 -0.115348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234835 0.000000 3 O 2.234818 4.439083 0.000000 4 C 1.408980 3.406972 1.220565 0.000000 5 C 2.360216 3.538361 2.503479 1.489211 0.000000 6 C 2.360234 2.503509 3.538363 2.329832 1.408517 7 C 1.408933 1.220563 3.406938 2.279203 2.329850 8 C 3.717833 4.842947 3.376229 2.832914 2.163080 9 C 3.314461 4.272833 3.469292 2.893072 2.706367 10 C 3.312486 3.470248 4.269237 3.397758 3.047714 11 C 3.715073 3.374258 4.840453 3.767960 2.915040 12 C 4.678109 4.625185 5.306891 4.320116 3.097171 13 C 4.678480 5.306157 4.626561 3.897788 2.728135 14 H 4.116097 5.605910 3.117665 2.962163 2.561795 15 H 3.459274 4.709137 3.318065 3.084145 3.376247 16 H 3.454671 3.318175 4.702746 3.899336 3.862611 17 H 4.111822 3.113419 5.602561 4.459998 3.666200 18 H 4.983606 4.723826 5.700944 4.645892 3.262633 19 H 5.655033 6.294640 5.440446 4.847245 3.796296 20 H 4.981925 5.697032 4.724893 4.043564 2.720592 21 H 5.653421 5.438534 6.293823 5.351180 4.194979 22 H 3.343922 4.535380 2.931481 2.250480 1.092919 23 H 3.343933 2.931393 4.535444 3.348720 2.234813 6 7 8 9 10 6 C 0.000000 7 C 1.489288 0.000000 8 C 2.915704 3.770092 0.000000 9 C 3.048735 3.400278 1.393003 0.000000 10 C 2.706080 2.892684 2.394420 1.397237 0.000000 11 C 2.161735 2.830552 2.714479 2.394454 1.393075 12 C 2.727905 3.896900 2.521074 2.891467 2.496662 13 C 3.095467 4.319420 1.490519 2.496915 2.891914 14 H 3.667118 4.462963 1.102358 2.165642 3.394160 15 H 3.864976 3.904183 2.172277 1.100634 2.171793 16 H 3.375189 3.082241 3.395268 2.171718 1.100622 17 H 2.560206 2.958215 3.805968 3.394254 2.165696 18 H 2.722359 4.043997 3.293676 3.834634 3.391814 19 H 4.193879 5.351697 2.120614 2.986210 3.475452 20 H 3.258052 4.642411 2.151871 3.391450 3.833680 21 H 3.796054 4.845732 3.259442 3.472589 2.984388 22 H 2.234946 3.348766 2.398906 3.376614 3.894919 23 H 1.092953 2.250540 3.616319 3.895840 3.377420 11 12 13 14 15 11 C 0.000000 12 C 1.490571 0.000000 13 C 2.521044 1.522951 0.000000 14 H 3.805917 3.512254 2.211373 0.000000 15 H 3.395477 3.987629 3.476117 2.506248 0.000000 16 H 2.172351 3.476018 3.988222 4.306217 2.508624 17 H 1.102378 2.211517 3.512151 4.888592 4.306575 18 H 2.151897 1.122437 2.178346 4.174532 4.932588 19 H 3.261261 2.170013 1.126120 2.597071 3.825550 20 H 3.291982 2.178340 1.122454 2.496395 4.310820 21 H 2.120615 1.126116 2.170026 4.217195 4.503463 22 H 3.616509 3.350177 2.665661 2.489413 4.053517 23 H 2.398925 2.665432 3.347300 4.402991 4.817896 16 17 18 19 20 16 H 0.000000 17 H 2.506302 0.000000 18 H 4.310972 2.495885 0.000000 19 H 4.507132 4.218978 2.899842 0.000000 20 H 4.931454 4.172519 2.288516 1.800899 0.000000 21 H 3.824267 2.598058 1.800961 2.259328 2.901485 22 H 4.815800 4.403318 3.343192 3.666287 2.231222 23 H 4.054202 2.489890 2.232364 4.419095 3.336718 21 22 23 21 H 0.000000 22 H 4.421771 0.000000 23 H 3.667086 2.697999 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.154924 -0.000311 0.219252 2 8 0 -1.950975 2.219291 0.057214 3 8 0 -1.949934 -2.219791 0.057090 4 6 0 -1.467122 -1.139742 -0.243186 5 6 0 -0.277432 -0.704094 -1.025871 6 6 0 -0.277377 0.704423 -1.025283 7 6 0 -1.467482 1.139460 -0.242741 8 6 0 1.305555 -1.357342 0.295618 9 6 0 0.847804 -0.700353 1.435480 10 6 0 0.845800 0.696882 1.436685 11 6 0 1.302370 1.357134 0.298148 12 6 0 2.401681 0.763416 -0.514757 13 6 0 2.402360 -0.759531 -0.517579 14 1 0 1.156810 -2.444443 0.189418 15 1 0 0.351751 -1.257510 2.244741 16 1 0 0.347045 1.251109 2.246281 17 1 0 1.151295 2.444144 0.194112 18 1 0 2.353160 1.148140 -1.568084 19 1 0 3.377757 -1.128063 -0.092216 20 1 0 2.351782 -1.140372 -1.572237 21 1 0 3.375696 1.131254 -0.085655 22 1 0 0.142250 -1.348645 -1.802333 23 1 0 0.142174 1.349354 -1.801549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578917 0.8577699 0.6507504 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6016391602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000037 -0.000062 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044766888E-01 A.U. after 11 cycles NFock= 10 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 8 0.000008549 0.000011360 -0.000019189 2 8 -0.000022274 -0.000006432 0.000038083 3 8 -0.000003048 -0.000001793 0.000014331 4 6 -0.000002143 0.000012700 0.000025912 5 6 -0.000029510 0.000019571 0.000001252 6 6 0.000060991 -0.000017256 -0.000018607 7 6 0.000020400 0.000028343 -0.000027054 8 6 0.000001901 -0.000004450 0.000012164 9 6 0.000026033 -0.000003417 -0.000009586 10 6 -0.000002382 -0.000011971 -0.000053562 11 6 -0.000042318 0.000009534 0.000049920 12 6 -0.000004670 -0.000016815 -0.000021395 13 6 0.000001412 0.000003736 -0.000003171 14 1 0.000005663 -0.000007797 -0.000012255 15 1 0.000001233 0.000000073 -0.000001862 16 1 -0.000028968 0.000013203 0.000036507 17 1 0.000006257 -0.000001001 -0.000004232 18 1 -0.000003873 -0.000004771 0.000003473 19 1 -0.000008290 -0.000007957 -0.000001265 20 1 0.000005576 -0.000007775 0.000008837 21 1 0.000005320 -0.000003180 -0.000000234 22 1 -0.000000833 -0.000001656 -0.000020189 23 1 0.000004976 -0.000002251 0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060991 RMS 0.000018574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028673 RMS 0.000007792 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 40 41 42 43 46 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06289 0.00088 0.00378 0.00502 0.00913 Eigenvalues --- 0.01029 0.01414 0.01899 0.02047 0.02526 Eigenvalues --- 0.02986 0.03039 0.03213 0.03287 0.03393 Eigenvalues --- 0.03863 0.04158 0.04821 0.05022 0.05563 Eigenvalues --- 0.05924 0.06373 0.06598 0.06936 0.07406 Eigenvalues --- 0.07487 0.08211 0.09098 0.09145 0.10194 Eigenvalues --- 0.10582 0.11727 0.12809 0.13728 0.14721 Eigenvalues --- 0.15900 0.18369 0.18706 0.20307 0.25026 Eigenvalues --- 0.26553 0.28388 0.29356 0.30008 0.30933 Eigenvalues --- 0.31317 0.31432 0.31804 0.32370 0.32693 Eigenvalues --- 0.33018 0.33165 0.34119 0.34422 0.35775 Eigenvalues --- 0.38668 0.41569 0.43460 0.49057 0.51941 Eigenvalues --- 0.61360 0.97247 1.029521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D18 D19 D55 1 0.50090 0.47534 0.14852 0.14684 -0.14433 R6 D62 D61 D54 D75 1 -0.14242 0.14104 0.14042 -0.13387 0.13111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00278 -0.01787 0.00001 -0.06289 2 R2 0.00279 -0.01595 0.00001 0.00088 3 R3 0.00022 -0.01375 0.00001 0.00378 4 R4 0.00024 -0.01723 0.00001 0.00502 5 R5 0.00530 -0.01485 0.00000 0.00913 6 R6 0.06862 -0.14242 -0.00001 0.01029 7 R7 -0.17113 0.50090 -0.00001 0.01414 8 R8 0.01238 -0.00527 0.00000 0.01899 9 R9 0.01095 -0.01190 0.00000 0.02047 10 R10 -0.18216 0.47534 0.00000 0.02526 11 R11 0.01223 -0.01082 -0.00001 0.02986 12 R12 0.44178 0.01641 0.00000 0.03039 13 R13 0.04811 -0.11298 0.00000 0.03213 14 R14 0.01446 -0.01094 0.00000 0.03287 15 R15 0.00691 -0.00580 -0.00001 0.03393 16 R16 -0.03705 0.06744 -0.00001 0.03863 17 R17 -0.00282 -0.00026 0.00000 0.04158 18 R18 0.04545 -0.09609 -0.00002 0.04821 19 R19 -0.01004 -0.00010 0.00001 0.05022 20 R20 0.02103 0.00370 0.00000 0.05563 21 R21 0.00691 0.00015 0.00002 0.05924 22 R22 0.00364 -0.00861 0.00001 0.06373 23 R23 -0.00148 0.00242 -0.00001 0.06598 24 R24 -0.00286 0.00286 0.00001 0.06936 25 R25 -0.00248 -0.00010 0.00000 0.07406 26 R26 -0.00799 -0.00801 0.00000 0.07487 27 R27 0.25799 0.08954 -0.00001 0.08211 28 A1 0.01215 -0.02428 0.00000 0.09098 29 A2 0.00022 -0.00275 0.00003 0.09145 30 A3 0.00334 -0.00422 0.00002 0.10194 31 A4 -0.00364 0.00703 -0.00003 0.10582 32 A5 -0.00738 0.01861 -0.00002 0.11727 33 A6 0.07206 -0.03055 -0.00002 0.12809 34 A7 -0.02219 0.02806 0.00000 0.13728 35 A8 -0.00072 -0.01987 0.00002 0.14721 36 A9 -0.05266 0.03111 0.00001 0.15900 37 A10 0.09137 -0.09929 0.00000 0.18369 38 A11 -0.01114 0.01292 0.00000 0.18706 39 A12 -0.00670 0.00099 0.00004 0.20307 40 A13 -0.04901 0.02226 0.00000 0.25026 41 A14 0.08311 -0.00669 0.00000 0.26553 42 A15 -0.02685 0.01392 -0.00001 0.28388 43 A16 0.09590 -0.08614 0.00001 0.29356 44 A17 -0.00138 -0.00631 0.00000 0.30008 45 A18 0.00312 -0.00261 -0.00001 0.30933 46 A19 0.06145 0.00762 0.00000 0.31317 47 A20 -0.00176 0.00869 0.00000 0.31432 48 A21 0.05578 -0.00053 0.00000 0.31804 49 A22 -0.10614 0.01504 0.00001 0.32370 50 A23 0.07029 -0.07568 0.00000 0.32693 51 A24 0.06678 -0.03754 0.00000 0.33018 52 A25 0.01946 -0.04901 0.00001 0.33165 53 A26 -0.04430 0.02651 -0.00001 0.34119 54 A27 -0.01502 0.02938 0.00001 0.34422 55 A28 -0.00165 0.00724 -0.00003 0.35775 56 A29 -0.01929 0.02256 -0.00002 0.38668 57 A30 -0.00402 0.01157 -0.00002 0.41569 58 A31 0.02679 -0.03518 -0.00003 0.43460 59 A32 -0.01267 0.02491 -0.00002 0.49057 60 A33 0.02848 -0.04464 -0.00002 0.51941 61 A34 -0.01294 0.01999 -0.00002 0.61360 62 A35 0.07933 -0.08772 0.00000 0.97247 63 A36 0.05427 -0.01840 0.00000 1.02952 64 A37 0.02235 -0.05235 0.000001000.00000 65 A38 -0.04237 0.02760 0.000001000.00000 66 A39 -0.01698 0.01329 0.000001000.00000 67 A40 -0.00171 0.02136 0.000001000.00000 68 A41 -0.01753 0.00183 0.000001000.00000 69 A42 -0.00339 0.00114 0.000001000.00000 70 A43 0.01017 -0.01645 0.000001000.00000 71 A44 0.00486 0.00139 0.000001000.00000 72 A45 0.00317 0.01743 0.000001000.00000 73 A46 0.00429 -0.00602 0.000001000.00000 74 A47 -0.01527 0.03309 0.000001000.00000 75 A48 0.00628 -0.02843 0.000001000.00000 76 A49 -0.00748 0.01192 0.000001000.00000 77 A50 0.00449 -0.00025 0.000001000.00000 78 A51 0.01036 -0.00886 0.000001000.00000 79 A52 0.00275 -0.01078 0.000001000.00000 80 A53 -0.06778 0.07176 0.000001000.00000 81 A54 -0.03837 0.03974 0.000001000.00000 82 A55 -0.06551 0.07422 0.000001000.00000 83 D1 -0.00245 -0.04833 0.000001000.00000 84 D2 -0.01059 -0.04242 0.000001000.00000 85 D3 0.00365 0.00915 0.000001000.00000 86 D4 0.00511 0.03033 0.000001000.00000 87 D5 0.09622 0.01191 0.000001000.00000 88 D6 0.01231 0.03858 0.000001000.00000 89 D7 0.03814 0.01047 0.000001000.00000 90 D8 0.18472 -0.11908 0.000001000.00000 91 D9 0.00206 0.04596 0.000001000.00000 92 D10 0.02789 0.01785 0.000001000.00000 93 D11 0.17447 -0.11171 0.000001000.00000 94 D12 -0.00876 -0.01933 0.000001000.00000 95 D13 0.07749 -0.02101 0.000001000.00000 96 D14 0.17600 -0.12386 0.000001000.00000 97 D15 -0.08662 0.01551 0.000001000.00000 98 D16 -0.00037 0.01383 0.000001000.00000 99 D17 0.09815 -0.08903 0.000001000.00000 100 D18 -0.18230 0.14852 0.000001000.00000 101 D19 -0.09605 0.14684 0.000001000.00000 102 D20 0.00246 0.04399 0.000001000.00000 103 D21 -0.03366 0.00281 0.000001000.00000 104 D22 -0.01286 -0.00441 0.000001000.00000 105 D23 -0.02802 0.00407 0.000001000.00000 106 D24 -0.01238 0.00436 0.000001000.00000 107 D25 0.00842 -0.00286 0.000001000.00000 108 D26 -0.00674 0.00562 0.000001000.00000 109 D27 -0.03413 -0.00435 0.000001000.00000 110 D28 -0.01333 -0.01156 0.000001000.00000 111 D29 -0.02849 -0.00309 0.000001000.00000 112 D30 -0.06719 0.10681 0.000001000.00000 113 D31 0.12554 -0.07938 0.000001000.00000 114 D32 0.00251 -0.00589 0.000001000.00000 115 D33 0.00434 0.02101 0.000001000.00000 116 D34 0.03100 0.00740 0.000001000.00000 117 D35 -0.02001 -0.00834 0.000001000.00000 118 D36 -0.01818 0.01856 0.000001000.00000 119 D37 -0.17760 0.09440 0.000001000.00000 120 D38 -0.17577 0.12130 0.000001000.00000 121 D39 -0.14911 0.10769 0.000001000.00000 122 D40 0.01724 -0.02335 0.000001000.00000 123 D41 -0.00226 -0.01358 0.000001000.00000 124 D42 0.01079 -0.00430 0.000001000.00000 125 D43 0.03705 -0.01164 0.000001000.00000 126 D44 0.01756 -0.00187 0.000001000.00000 127 D45 0.03061 0.00741 0.000001000.00000 128 D46 0.03450 -0.01448 0.000001000.00000 129 D47 0.01501 -0.00470 0.000001000.00000 130 D48 0.02806 0.00458 0.000001000.00000 131 D49 -0.05559 0.06695 0.000001000.00000 132 D50 -0.05192 0.06082 0.000001000.00000 133 D51 -0.05298 0.06907 0.000001000.00000 134 D52 0.03109 -0.04982 0.000001000.00000 135 D53 0.05680 -0.06028 0.000001000.00000 136 D54 0.14235 -0.13387 0.000001000.00000 137 D55 0.16806 -0.14433 0.000001000.00000 138 D56 -0.03169 0.04755 0.000001000.00000 139 D57 -0.00598 0.03709 0.000001000.00000 140 D58 -0.04635 0.03440 0.000001000.00000 141 D59 -0.04588 0.03502 0.000001000.00000 142 D60 -0.04304 0.01269 0.000001000.00000 143 D61 -0.16020 0.14042 0.000001000.00000 144 D62 -0.15973 0.14104 0.000001000.00000 145 D63 -0.15689 0.11871 0.000001000.00000 146 D64 0.01008 -0.03918 0.000001000.00000 147 D65 0.01055 -0.03856 0.000001000.00000 148 D66 0.01339 -0.06090 0.000001000.00000 149 D67 0.01453 -0.00639 0.000001000.00000 150 D68 0.03212 -0.00254 0.000001000.00000 151 D69 -0.00799 -0.00066 0.000001000.00000 152 D70 0.00960 0.00318 0.000001000.00000 153 D71 -0.04411 0.05990 0.000001000.00000 154 D72 -0.14648 0.12843 0.000001000.00000 155 D73 0.02719 -0.05305 0.000001000.00000 156 D74 -0.06597 0.06258 0.000001000.00000 157 D75 -0.16834 0.13111 0.000001000.00000 158 D76 0.00533 -0.05037 0.000001000.00000 159 D77 -0.05451 0.06545 0.000001000.00000 160 D78 -0.03631 0.06965 0.000001000.00000 161 D79 -0.00252 -0.00575 0.000001000.00000 162 D80 -0.01157 -0.00172 0.000001000.00000 163 D81 -0.00261 -0.01740 0.000001000.00000 164 D82 0.11467 -0.11407 0.000001000.00000 165 D83 0.10563 -0.11004 0.000001000.00000 166 D84 0.11459 -0.12572 0.000001000.00000 167 D85 -0.05572 0.05902 0.000001000.00000 168 D86 -0.06476 0.06305 0.000001000.00000 169 D87 -0.05580 0.04737 0.000001000.00000 170 D88 0.03172 -0.01896 0.000001000.00000 171 D89 0.03050 -0.00416 0.000001000.00000 172 D90 0.01873 0.01399 0.000001000.00000 173 D91 0.04522 -0.02286 0.000001000.00000 174 D92 0.04399 -0.00805 0.000001000.00000 175 D93 0.03223 0.01009 0.000001000.00000 176 D94 0.03547 -0.02644 0.000001000.00000 177 D95 0.03425 -0.01163 0.000001000.00000 178 D96 0.02248 0.00651 0.000001000.00000 179 D97 0.01571 0.04514 0.000001000.00000 180 D98 0.03320 0.00061 0.000001000.00000 181 D99 0.02085 0.01170 0.000001000.00000 182 D100 -0.12394 0.05754 0.000001000.00000 RFO step: Lambda0=2.134544416D-09 Lambda=-1.83166033D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053660 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66259 0.00000 0.00000 -0.00001 -0.00001 2.66258 R2 2.66250 0.00000 0.00000 0.00003 0.00003 2.66252 R3 2.30653 0.00001 0.00000 -0.00001 -0.00001 2.30652 R4 2.30653 0.00000 0.00000 0.00001 0.00001 2.30655 R5 2.81420 -0.00002 0.00000 0.00003 0.00003 2.81423 R6 2.66171 -0.00002 0.00000 -0.00001 -0.00001 2.66171 R7 4.08763 -0.00001 0.00000 -0.00026 -0.00026 4.08737 R8 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R9 2.81435 -0.00002 0.00000 -0.00001 -0.00001 2.81434 R10 4.08509 0.00003 0.00000 0.00037 0.00037 4.08546 R11 2.06538 -0.00001 0.00000 0.00000 0.00000 2.06538 R12 5.82459 0.00000 0.00000 0.00223 0.00223 5.82682 R13 2.63239 0.00000 0.00000 0.00002 0.00002 2.63241 R14 2.81667 0.00000 0.00000 0.00002 0.00002 2.81669 R15 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R16 2.64039 0.00002 0.00000 0.00002 0.00002 2.64042 R17 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R18 2.63253 -0.00001 0.00000 -0.00003 -0.00003 2.63250 R19 2.07987 0.00000 0.00000 0.00001 0.00001 2.07988 R20 2.81677 -0.00002 0.00000 -0.00001 -0.00001 2.81676 R21 2.08319 0.00000 0.00000 -0.00001 -0.00001 2.08318 R22 2.87796 0.00000 0.00000 0.00000 0.00000 2.87796 R23 2.12110 -0.00001 0.00000 0.00002 0.00002 2.12112 R24 2.12805 0.00000 0.00000 -0.00002 -0.00002 2.12803 R25 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R26 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 R27 4.21640 -0.00001 0.00000 0.00043 0.00043 4.21683 A1 1.88431 0.00000 0.00000 0.00000 0.00000 1.88431 A2 2.02835 0.00000 0.00000 0.00002 0.00002 2.02837 A3 1.90276 -0.00001 0.00000 0.00000 0.00000 1.90275 A4 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35202 A5 1.86748 0.00001 0.00000 0.00000 0.00000 1.86748 A6 1.74691 -0.00002 0.00000 -0.00032 -0.00032 1.74658 A7 2.10323 0.00000 0.00000 0.00010 0.00010 2.10333 A8 1.87729 0.00000 0.00000 0.00015 0.00015 1.87744 A9 2.20190 0.00000 0.00000 -0.00003 -0.00003 2.20186 A10 1.54570 0.00001 0.00000 0.00002 0.00002 1.54572 A11 1.86743 0.00001 0.00000 0.00000 0.00000 1.86743 A12 1.87782 0.00000 0.00000 -0.00015 -0.00015 1.87767 A13 2.20161 0.00000 0.00000 0.00004 0.00004 2.20164 A14 1.74578 -0.00002 0.00000 0.00016 0.00016 1.74593 A15 2.10317 0.00000 0.00000 -0.00004 -0.00004 2.10313 A16 1.54692 0.00000 0.00000 0.00000 0.00000 1.54692 A17 2.02843 0.00001 0.00000 -0.00002 -0.00002 2.02841 A18 1.90275 -0.00001 0.00000 0.00000 0.00000 1.90275 A19 1.62257 0.00000 0.00000 0.00031 0.00031 1.62288 A20 2.35196 0.00000 0.00000 0.00002 0.00002 2.35198 A21 1.57350 -0.00002 0.00000 -0.00013 -0.00013 1.57337 A22 1.53525 0.00001 0.00000 -0.00018 -0.00018 1.53506 A23 1.68806 0.00000 0.00000 0.00020 0.00020 1.68825 A24 1.65497 0.00000 0.00000 0.00009 0.00009 1.65506 A25 1.71148 -0.00001 0.00000 -0.00006 -0.00006 1.71142 A26 2.09333 0.00000 0.00000 -0.00014 -0.00014 2.09319 A27 2.09393 0.00000 0.00000 0.00001 0.00001 2.09394 A28 2.02891 0.00001 0.00000 0.00004 0.00004 2.02895 A29 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06325 A30 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A31 2.10010 0.00000 0.00000 0.00002 0.00002 2.10012 A32 2.06324 0.00000 0.00000 0.00003 0.00003 2.06327 A33 2.09999 0.00000 0.00000 0.00002 0.00002 2.10002 A34 2.10718 0.00000 0.00000 0.00003 0.00003 2.10721 A35 1.68881 0.00000 0.00000 0.00011 0.00012 1.68892 A36 1.65571 -0.00001 0.00000 -0.00042 -0.00042 1.65530 A37 1.71106 0.00001 0.00000 0.00011 0.00011 1.71117 A38 2.09283 0.00000 0.00000 0.00013 0.00013 2.09296 A39 2.09389 0.00000 0.00000 -0.00002 -0.00002 2.09386 A40 2.02903 0.00000 0.00000 -0.00003 -0.00003 2.02900 A41 1.98194 0.00001 0.00000 0.00002 0.00002 1.98196 A42 1.92131 0.00000 0.00000 -0.00005 -0.00005 1.92126 A43 1.87547 0.00000 0.00000 0.00009 0.00009 1.87556 A44 1.91882 0.00000 0.00000 -0.00003 -0.00003 1.91879 A45 1.90388 0.00000 0.00000 0.00002 0.00002 1.90390 A46 1.85773 0.00000 0.00000 -0.00005 -0.00005 1.85768 A47 1.98202 0.00000 0.00000 -0.00001 -0.00001 1.98201 A48 1.87552 0.00000 0.00000 -0.00005 -0.00005 1.87548 A49 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A50 1.90386 0.00000 0.00000 0.00001 0.00001 1.90387 A51 1.91879 0.00000 0.00000 -0.00001 -0.00001 1.91878 A52 1.85762 0.00000 0.00000 0.00008 0.00008 1.85770 A53 1.21805 -0.00002 0.00000 -0.00070 -0.00070 1.21735 A54 1.74486 0.00000 0.00000 -0.00044 -0.00044 1.74442 A55 1.82549 -0.00001 0.00000 0.00038 0.00038 1.82588 D1 -3.12327 -0.00001 0.00000 0.00007 0.00007 -3.12320 D2 0.01001 -0.00001 0.00000 0.00007 0.00007 0.01008 D3 3.12254 0.00002 0.00000 0.00006 0.00006 3.12260 D4 -0.01030 0.00001 0.00000 -0.00002 -0.00002 -0.01032 D5 -1.56132 -0.00001 0.00000 0.00007 0.00007 -1.56124 D6 -0.00585 0.00001 0.00000 -0.00010 -0.00010 -0.00594 D7 1.94919 0.00001 0.00000 -0.00006 -0.00006 1.94913 D8 -2.68786 0.00000 0.00000 -0.00022 -0.00022 -2.68808 D9 3.12524 0.00001 0.00000 -0.00010 -0.00010 3.12515 D10 -1.20290 0.00001 0.00000 -0.00006 -0.00006 -1.20297 D11 0.44323 0.00000 0.00000 -0.00022 -0.00022 0.44302 D12 -0.00047 0.00000 0.00000 0.00008 0.00008 -0.00039 D13 1.86233 -0.00002 0.00000 0.00020 0.00020 1.86253 D14 -2.64814 -0.00001 0.00000 0.00010 0.00010 -2.64804 D15 -1.86435 0.00002 0.00000 0.00038 0.00038 -1.86396 D16 -0.00154 0.00000 0.00000 0.00050 0.00050 -0.00104 D17 1.77117 0.00001 0.00000 0.00040 0.00040 1.77157 D18 2.64804 0.00000 0.00000 0.00026 0.00026 2.64829 D19 -1.77235 -0.00001 0.00000 0.00037 0.00037 -1.77197 D20 0.00037 0.00000 0.00000 0.00028 0.00028 0.00064 D21 -0.94199 0.00000 0.00000 -0.00039 -0.00039 -0.94238 D22 -3.05293 0.00000 0.00000 -0.00029 -0.00029 -3.05322 D23 1.18123 0.00000 0.00000 -0.00034 -0.00034 1.18089 D24 1.00542 0.00000 0.00000 -0.00047 -0.00047 1.00495 D25 -1.10552 0.00000 0.00000 -0.00038 -0.00038 -1.10590 D26 3.12864 0.00000 0.00000 -0.00043 -0.00043 3.12822 D27 -3.04949 0.00000 0.00000 -0.00047 -0.00047 -3.04996 D28 1.12276 0.00000 0.00000 -0.00037 -0.00037 1.12238 D29 -0.92627 0.00000 0.00000 -0.00042 -0.00042 -0.92669 D30 -2.43900 0.00002 0.00000 0.00085 0.00085 -2.43815 D31 1.25577 0.00001 0.00000 0.00068 0.00068 1.25646 D32 0.00664 0.00000 0.00000 -0.00004 -0.00004 0.00660 D33 -3.12389 -0.00002 0.00000 -0.00014 -0.00014 -3.12403 D34 1.61996 0.00000 0.00000 0.00022 0.00022 1.62018 D35 -1.94851 0.00000 0.00000 0.00005 0.00005 -1.94845 D36 1.20415 -0.00002 0.00000 -0.00004 -0.00004 1.20410 D37 2.68780 0.00000 0.00000 -0.00003 -0.00003 2.68776 D38 -0.44274 -0.00001 0.00000 -0.00013 -0.00013 -0.44287 D39 -1.98207 0.00001 0.00000 0.00023 0.00023 -1.98184 D40 -1.00282 0.00000 0.00000 -0.00032 -0.00032 -1.00314 D41 1.10788 0.00000 0.00000 -0.00025 -0.00025 1.10762 D42 -3.12608 0.00000 0.00000 -0.00035 -0.00035 -3.12643 D43 0.94424 0.00000 0.00000 -0.00030 -0.00030 0.94393 D44 3.05493 0.00000 0.00000 -0.00023 -0.00023 3.05470 D45 -1.17903 0.00000 0.00000 -0.00033 -0.00033 -1.17936 D46 3.05182 0.00000 0.00000 -0.00033 -0.00033 3.05149 D47 -1.12067 0.00000 0.00000 -0.00026 -0.00026 -1.12093 D48 0.92856 0.00000 0.00000 -0.00036 -0.00036 0.92820 D49 1.64858 -0.00001 0.00000 -0.00052 -0.00052 1.64806 D50 -2.60536 0.00000 0.00000 -0.00054 -0.00054 -2.60590 D51 -0.25290 0.00000 0.00000 -0.00050 -0.00050 -0.25341 D52 -1.14954 0.00000 0.00000 -0.00014 -0.00014 -1.14969 D53 1.82232 0.00000 0.00000 -0.00005 -0.00005 1.82227 D54 0.58756 -0.00001 0.00000 0.00004 0.00004 0.58761 D55 -2.72376 0.00000 0.00000 0.00014 0.00014 -2.72363 D56 -2.95337 0.00000 0.00000 -0.00020 -0.00020 -2.95357 D57 0.01849 0.00000 0.00000 -0.00011 -0.00011 0.01838 D58 1.19550 0.00000 0.00000 -0.00078 -0.00078 1.19472 D59 -2.98047 0.00000 0.00000 -0.00081 -0.00081 -2.98128 D60 -0.96433 0.00000 0.00000 -0.00075 -0.00075 -0.96508 D61 -0.56044 0.00000 0.00000 -0.00103 -0.00103 -0.56148 D62 1.54678 0.00000 0.00000 -0.00106 -0.00106 1.54572 D63 -2.72027 0.00000 0.00000 -0.00100 -0.00100 -2.72127 D64 2.96612 0.00000 0.00000 -0.00079 -0.00079 2.96533 D65 -1.20985 -0.00001 0.00000 -0.00082 -0.00082 -1.21067 D66 0.80629 -0.00001 0.00000 -0.00076 -0.00076 0.80553 D67 -0.00059 0.00000 0.00000 0.00043 0.00043 -0.00017 D68 2.97123 0.00001 0.00000 0.00096 0.00096 2.97219 D69 -2.97316 0.00000 0.00000 0.00033 0.00033 -2.97283 D70 -0.00134 0.00001 0.00000 0.00086 0.00086 -0.00047 D71 1.15046 -0.00001 0.00000 -0.00034 -0.00034 1.15012 D72 -0.58785 0.00000 0.00000 0.00005 0.00005 -0.58781 D73 2.95424 0.00000 0.00000 -0.00015 -0.00015 2.95409 D74 -1.82064 -0.00002 0.00000 -0.00088 -0.00088 -1.82151 D75 2.72423 -0.00001 0.00000 -0.00048 -0.00048 2.72375 D76 -0.01685 -0.00001 0.00000 -0.00068 -0.00068 -0.01754 D77 -1.74241 0.00000 0.00000 0.00003 0.00003 -1.74238 D78 1.22510 0.00001 0.00000 0.00057 0.00057 1.22568 D79 -1.19332 0.00000 0.00000 -0.00095 -0.00095 -1.19427 D80 0.96647 0.00001 0.00000 -0.00100 -0.00100 0.96547 D81 2.98271 0.00001 0.00000 -0.00104 -0.00104 2.98167 D82 0.56384 0.00000 0.00000 -0.00104 -0.00104 0.56280 D83 2.72363 0.00000 0.00000 -0.00109 -0.00109 2.72254 D84 -1.54332 0.00000 0.00000 -0.00113 -0.00113 -1.54445 D85 -2.96388 0.00000 0.00000 -0.00084 -0.00084 -2.96472 D86 -0.80409 0.00000 0.00000 -0.00090 -0.00090 -0.80499 D87 1.21215 0.00000 0.00000 -0.00094 -0.00094 1.21121 D88 -0.00233 0.00001 0.00000 0.00143 0.00143 -0.00090 D89 -2.09352 0.00001 0.00000 0.00149 0.00149 -2.09204 D90 2.15888 0.00001 0.00000 0.00139 0.00139 2.16026 D91 -2.16348 0.00000 0.00000 0.00150 0.00150 -2.16199 D92 2.02851 0.00000 0.00000 0.00155 0.00156 2.03007 D93 -0.00227 0.00000 0.00000 0.00146 0.00146 -0.00082 D94 2.08875 0.00000 0.00000 0.00156 0.00156 2.09031 D95 -0.00244 0.00000 0.00000 0.00162 0.00162 -0.00082 D96 -2.03323 0.00000 0.00000 0.00153 0.00153 -2.03170 D97 0.58859 0.00000 0.00000 0.00074 0.00074 0.58933 D98 -1.60756 0.00000 0.00000 0.00077 0.00077 -1.60679 D99 2.61599 0.00000 0.00000 0.00072 0.00072 2.61671 D100 0.35414 0.00000 0.00000 -0.00109 -0.00109 0.35305 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002299 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-9.051980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.054722 -7.135336 0.524339 2 8 0 -3.145284 -6.967937 -0.247661 3 8 0 1.014056 -6.781347 1.292016 4 6 0 -0.043903 -6.262601 0.973553 5 6 0 -0.554719 -4.864438 0.928884 6 6 0 -1.874660 -4.923668 0.440866 7 6 0 -2.179592 -6.358474 0.183336 8 6 0 -0.660011 -4.432384 3.045620 9 6 0 -1.442817 -5.529614 3.397449 10 6 0 -2.751999 -5.589634 2.912948 11 6 0 -3.203478 -4.548861 2.104511 12 6 0 -2.719088 -3.159316 2.341838 13 6 0 -1.291850 -3.093980 2.869192 14 1 0 0.421652 -4.436711 3.258190 15 1 0 -0.997035 -6.399484 3.903415 16 1 0 -3.347444 -6.507444 3.033146 17 1 0 -4.159079 -4.646440 1.563647 18 1 0 -2.807399 -2.554362 1.400500 19 1 0 -1.293595 -2.586094 3.874276 20 1 0 -0.662537 -2.456875 2.192460 21 1 0 -3.411050 -2.683804 3.092299 22 1 0 0.136023 -4.024520 0.819809 23 1 0 -2.392111 -4.138044 -0.115536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234827 0.000000 3 O 2.234834 4.439091 0.000000 4 C 1.408977 3.406967 1.220571 0.000000 5 C 2.360220 3.538360 2.503490 1.489224 0.000000 6 C 2.360242 2.503515 3.538376 2.329842 1.408514 7 C 1.408947 1.220559 3.406961 2.279211 2.329849 8 C 3.717339 4.842655 3.375686 2.832446 2.162944 9 C 3.314170 4.272469 3.469281 2.893009 2.706471 10 C 3.312914 3.470424 4.269751 3.398223 3.048025 11 C 3.715367 3.374615 4.840634 3.768141 2.915066 12 C 4.677836 4.625229 5.306374 4.319629 3.096509 13 C 4.678368 5.306367 4.626161 3.897561 2.728127 14 H 4.115362 5.605455 3.116745 2.961450 2.561623 15 H 3.458752 4.708455 3.318089 3.084038 3.376365 16 H 3.456145 3.319129 4.704173 3.900674 3.863509 17 H 4.112395 3.114155 5.602940 4.460365 3.666313 18 H 4.982455 4.723372 5.699359 4.644376 3.260895 19 H 5.654621 6.294415 5.439987 4.846919 3.796329 20 H 4.982413 5.698061 4.724704 4.043760 2.721141 21 H 5.653569 5.438727 6.293842 5.351126 4.194538 22 H 3.344003 4.535435 2.931556 2.250560 1.092925 23 H 3.343921 2.931385 4.535441 3.348722 2.234831 6 7 8 9 10 6 C 0.000000 7 C 1.489286 0.000000 8 C 2.915729 3.769830 0.000000 9 C 3.048777 3.400054 1.393012 0.000000 10 C 2.706368 2.893017 2.394419 1.397247 0.000000 11 C 2.161933 2.830893 2.714494 2.394472 1.393059 12 C 2.727580 3.896768 2.521073 2.891624 2.496737 13 C 3.095835 4.319586 1.490528 2.496830 2.891753 14 H 3.667081 4.462552 1.102360 2.165658 3.394183 15 H 3.864907 3.903731 2.172298 1.100635 2.171814 16 H 3.375997 3.083422 3.395339 2.171744 1.100626 17 H 2.560481 2.958832 3.805987 3.394246 2.165665 18 H 2.721123 4.043129 3.293123 3.834320 3.391673 19 H 4.194066 5.351530 2.120585 2.985622 3.474528 20 H 3.259201 4.643330 2.151866 3.391543 3.833945 21 H 3.795732 4.845797 3.260050 3.473570 2.985023 22 H 2.234930 3.348808 2.398804 3.376725 3.895059 23 H 1.092952 2.250510 3.616589 3.895983 3.377624 11 12 13 14 15 11 C 0.000000 12 C 1.490568 0.000000 13 C 2.521058 1.522950 0.000000 14 H 3.805932 3.512219 2.211410 0.000000 15 H 3.395475 3.987815 3.476045 2.506285 0.000000 16 H 2.172358 3.476018 3.987992 4.306351 2.508674 17 H 1.102374 2.211491 3.512204 4.888614 4.306530 18 H 2.151867 1.122446 2.178332 4.173848 4.932237 19 H 3.260702 2.170018 1.126119 2.597386 3.825014 20 H 3.292495 2.178334 1.122455 2.496196 4.310850 21 H 2.120671 1.126106 2.170030 4.217796 4.504625 22 H 3.616305 3.349150 2.665464 2.489414 4.053751 23 H 2.399102 2.665241 3.348020 4.403236 4.817916 16 17 18 19 20 16 H 0.000000 17 H 2.506295 0.000000 18 H 4.310921 2.496086 0.000000 19 H 4.505860 4.218415 2.900375 0.000000 20 H 4.931794 4.173177 2.288479 1.800954 0.000000 21 H 3.824626 2.597742 1.800926 2.259348 2.900954 22 H 4.816463 4.403178 3.341002 3.666421 2.231452 23 H 4.054740 2.490039 2.231339 4.419715 3.338353 21 22 23 21 H 0.000000 22 H 4.420798 0.000000 23 H 3.666504 2.698003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.154866 -0.000479 0.219310 2 8 0 -1.951179 2.219146 0.057346 3 8 0 -1.949643 -2.219945 0.057032 4 6 0 -1.466965 -1.139817 -0.243202 5 6 0 -0.277336 -0.704002 -1.025912 6 6 0 -0.277498 0.704512 -1.025366 7 6 0 -1.467598 1.139393 -0.242735 8 6 0 1.305187 -1.357232 0.295921 9 6 0 0.847629 -0.699907 1.435678 10 6 0 0.846212 0.697340 1.436676 11 6 0 1.302636 1.357261 0.297906 12 6 0 2.401358 0.763111 -0.515474 13 6 0 2.402345 -0.759838 -0.517121 14 1 0 1.156174 -2.444319 0.189925 15 1 0 0.351369 -1.256753 2.245027 16 1 0 0.348417 1.251919 2.246626 17 1 0 1.151830 2.444292 0.193753 18 1 0 2.351782 1.146984 -1.569072 19 1 0 3.377544 -1.127853 -0.090863 20 1 0 2.352403 -1.141493 -1.571516 21 1 0 3.375710 1.131492 -0.087632 22 1 0 0.142591 -1.348486 -1.802305 23 1 0 0.141860 1.349517 -1.801673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578302 0.8577920 0.6507768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6014742952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000020 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045986233E-01 A.U. after 10 cycles NFock= 9 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 8 0.000012396 0.000018853 -0.000020779 2 8 -0.000024735 -0.000006730 0.000032274 3 8 -0.000016045 0.000003703 0.000011559 4 6 0.000003023 0.000012547 0.000021213 5 6 -0.000033963 0.000009406 0.000000295 6 6 0.000064128 -0.000031675 -0.000019470 7 6 0.000024842 0.000027478 -0.000012366 8 6 -0.000003283 -0.000005586 0.000024099 9 6 0.000018377 0.000004154 -0.000015882 10 6 -0.000003188 -0.000006836 -0.000026602 11 6 -0.000035280 0.000014010 0.000041988 12 6 -0.000002435 -0.000009074 -0.000021874 13 6 0.000007096 -0.000001669 -0.000009761 14 1 0.000003611 -0.000007388 -0.000013193 15 1 -0.000001158 0.000001896 -0.000000891 16 1 -0.000015941 0.000007137 0.000012747 17 1 0.000005450 -0.000000650 -0.000007085 18 1 -0.000007278 -0.000000633 0.000006920 19 1 -0.000005781 -0.000003783 -0.000003714 20 1 0.000002231 -0.000005642 0.000013243 21 1 0.000003735 -0.000007258 0.000006205 22 1 0.000000876 -0.000008971 -0.000025249 23 1 0.000003323 -0.000003287 0.000006324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064128 RMS 0.000016979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029926 RMS 0.000007145 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 40 41 42 43 46 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06254 0.00105 0.00372 0.00472 0.00816 Eigenvalues --- 0.01000 0.01448 0.01906 0.02040 0.02528 Eigenvalues --- 0.02975 0.03034 0.03211 0.03293 0.03350 Eigenvalues --- 0.03858 0.04146 0.04753 0.05018 0.05559 Eigenvalues --- 0.05902 0.06346 0.06578 0.06920 0.07410 Eigenvalues --- 0.07486 0.08204 0.09056 0.09095 0.10171 Eigenvalues --- 0.10533 0.11713 0.12742 0.13723 0.14694 Eigenvalues --- 0.15896 0.18364 0.18707 0.20231 0.25025 Eigenvalues --- 0.26587 0.28375 0.29361 0.30008 0.30935 Eigenvalues --- 0.31317 0.31431 0.31810 0.32374 0.32693 Eigenvalues --- 0.33020 0.33185 0.34122 0.34432 0.35806 Eigenvalues --- 0.38701 0.41560 0.43441 0.49030 0.51948 Eigenvalues --- 0.61338 0.97266 1.029711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D18 D19 D55 1 0.49737 0.47975 0.15364 0.14936 -0.14384 R6 D62 D84 D61 D54 1 -0.14145 0.13882 -0.13672 0.13652 -0.13515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00277 -0.01808 0.00002 -0.06254 2 R2 0.00278 -0.01584 0.00000 0.00105 3 R3 0.00022 -0.01405 0.00000 0.00372 4 R4 0.00024 -0.01713 0.00001 0.00472 5 R5 0.00530 -0.01422 -0.00001 0.00816 6 R6 0.06865 -0.14145 -0.00001 0.01000 7 R7 -0.17140 0.49737 0.00000 0.01448 8 R8 0.01238 -0.00481 0.00000 0.01906 9 R9 0.01094 -0.01175 0.00000 0.02040 10 R10 -0.18251 0.47975 0.00000 0.02528 11 R11 0.01224 -0.01080 -0.00001 0.02975 12 R12 0.44135 0.03699 0.00000 0.03034 13 R13 0.04815 -0.11325 0.00000 0.03211 14 R14 0.01447 -0.01016 0.00000 0.03293 15 R15 0.00691 -0.00580 0.00001 0.03350 16 R16 -0.03705 0.06697 -0.00001 0.03858 17 R17 -0.00283 -0.00042 0.00000 0.04146 18 R18 0.04549 -0.09632 -0.00001 0.04753 19 R19 -0.01002 -0.00012 0.00001 0.05018 20 R20 0.02106 0.00397 0.00000 0.05559 21 R21 0.00691 0.00011 0.00002 0.05902 22 R22 0.00364 -0.00804 0.00001 0.06346 23 R23 -0.00148 0.00283 -0.00001 0.06578 24 R24 -0.00286 0.00298 0.00001 0.06920 25 R25 -0.00248 -0.00012 0.00000 0.07410 26 R26 -0.00797 -0.00755 0.00000 0.07486 27 R27 0.25784 0.07866 -0.00001 0.08204 28 A1 0.01215 -0.02425 0.00002 0.09056 29 A2 0.00022 -0.00262 0.00000 0.09095 30 A3 0.00334 -0.00411 0.00002 0.10171 31 A4 -0.00364 0.00679 -0.00002 0.10533 32 A5 -0.00738 0.01842 -0.00001 0.11713 33 A6 0.07213 -0.02899 -0.00001 0.12742 34 A7 -0.02218 0.02860 0.00000 0.13723 35 A8 -0.00073 -0.01854 0.00002 0.14694 36 A9 -0.05270 0.03155 0.00000 0.15896 37 A10 0.09142 -0.10334 0.00000 0.18364 38 A11 -0.01116 0.01265 0.00000 0.18707 39 A12 -0.00665 -0.00029 0.00004 0.20231 40 A13 -0.04904 0.02232 0.00000 0.25025 41 A14 0.08311 -0.00843 0.00001 0.26587 42 A15 -0.02686 0.01417 -0.00001 0.28375 43 A16 0.09593 -0.08353 0.00000 0.29361 44 A17 -0.00138 -0.00692 0.00000 0.30008 45 A18 0.00313 -0.00231 0.00000 0.30935 46 A19 0.06143 0.00820 0.00000 0.31317 47 A20 -0.00177 0.00904 0.00000 0.31431 48 A21 0.05582 -0.00338 0.00000 0.31810 49 A22 -0.10616 0.01453 0.00001 0.32374 50 A23 0.07028 -0.07499 0.00000 0.32693 51 A24 0.06678 -0.03794 0.00000 0.33020 52 A25 0.01954 -0.04645 0.00000 0.33185 53 A26 -0.04433 0.02621 -0.00001 0.34122 54 A27 -0.01505 0.02972 0.00000 0.34432 55 A28 -0.00167 0.00612 -0.00003 0.35806 56 A29 -0.01929 0.02217 -0.00001 0.38701 57 A30 -0.00403 0.01178 -0.00002 0.41560 58 A31 0.02681 -0.03475 -0.00002 0.43441 59 A32 -0.01269 0.02626 -0.00002 0.49030 60 A33 0.02850 -0.04424 -0.00003 0.51948 61 A34 -0.01295 0.01956 -0.00003 0.61338 62 A35 0.07931 -0.08699 -0.00002 0.97266 63 A36 0.05434 -0.02363 0.00000 1.02971 64 A37 0.02240 -0.05074 0.000001000.00000 65 A38 -0.04238 0.02899 0.000001000.00000 66 A39 -0.01699 0.01295 0.000001000.00000 67 A40 -0.00170 0.02138 0.000001000.00000 68 A41 -0.01753 0.00135 0.000001000.00000 69 A42 -0.00339 -0.00011 0.000001000.00000 70 A43 0.01015 -0.01564 0.000001000.00000 71 A44 0.00486 0.00094 0.000001000.00000 72 A45 0.00317 0.01954 0.000001000.00000 73 A46 0.00430 -0.00670 0.000001000.00000 74 A47 -0.01530 0.03379 0.000001000.00000 75 A48 0.00631 -0.02895 0.000001000.00000 76 A49 -0.00748 0.01005 0.000001000.00000 77 A50 0.00450 0.00102 0.000001000.00000 78 A51 0.01038 -0.00971 0.000001000.00000 79 A52 0.00274 -0.00941 0.000001000.00000 80 A53 -0.06773 0.06397 0.000001000.00000 81 A54 -0.03835 0.03954 0.000001000.00000 82 A55 -0.06567 0.07788 0.000001000.00000 83 D1 -0.00247 -0.04707 0.000001000.00000 84 D2 -0.01061 -0.04049 0.000001000.00000 85 D3 0.00365 0.01252 0.000001000.00000 86 D4 0.00512 0.03045 0.000001000.00000 87 D5 0.09625 0.01235 0.000001000.00000 88 D6 0.01233 0.03525 0.000001000.00000 89 D7 0.03816 0.00917 0.000001000.00000 90 D8 0.18486 -0.12413 0.000001000.00000 91 D9 0.00208 0.04348 0.000001000.00000 92 D10 0.02791 0.01740 0.000001000.00000 93 D11 0.17461 -0.11590 0.000001000.00000 94 D12 -0.00877 -0.01605 0.000001000.00000 95 D13 0.07750 -0.02033 0.000001000.00000 96 D14 0.17609 -0.12074 0.000001000.00000 97 D15 -0.08670 0.01655 0.000001000.00000 98 D16 -0.00043 0.01228 0.000001000.00000 99 D17 0.09816 -0.08814 0.000001000.00000 100 D18 -0.18242 0.15364 0.000001000.00000 101 D19 -0.09615 0.14936 0.000001000.00000 102 D20 0.00244 0.04895 0.000001000.00000 103 D21 -0.03363 0.00307 0.000001000.00000 104 D22 -0.01283 -0.00386 0.000001000.00000 105 D23 -0.02799 0.00542 0.000001000.00000 106 D24 -0.01233 0.00549 0.000001000.00000 107 D25 0.00847 -0.00144 0.000001000.00000 108 D26 -0.00668 0.00783 0.000001000.00000 109 D27 -0.03409 -0.00402 0.000001000.00000 110 D28 -0.01329 -0.01095 0.000001000.00000 111 D29 -0.02844 -0.00168 0.000001000.00000 112 D30 -0.06739 0.10521 0.000001000.00000 113 D31 0.12548 -0.08286 0.000001000.00000 114 D32 0.00251 -0.00810 0.000001000.00000 115 D33 0.00436 0.01469 0.000001000.00000 116 D34 0.03097 0.00562 0.000001000.00000 117 D35 -0.02007 -0.00838 0.000001000.00000 118 D36 -0.01823 0.01441 0.000001000.00000 119 D37 -0.17768 0.09227 0.000001000.00000 120 D38 -0.17584 0.11506 0.000001000.00000 121 D39 -0.14923 0.10599 0.000001000.00000 122 D40 0.01729 -0.02053 0.000001000.00000 123 D41 -0.00224 -0.01018 0.000001000.00000 124 D42 0.01084 -0.00164 0.000001000.00000 125 D43 0.03711 -0.01023 0.000001000.00000 126 D44 0.01757 0.00013 0.000001000.00000 127 D45 0.03065 0.00867 0.000001000.00000 128 D46 0.03458 -0.01247 0.000001000.00000 129 D47 0.01505 -0.00211 0.000001000.00000 130 D48 0.02813 0.00643 0.000001000.00000 131 D49 -0.05557 0.06528 0.000001000.00000 132 D50 -0.05188 0.05839 0.000001000.00000 133 D51 -0.05294 0.06713 0.000001000.00000 134 D52 0.03114 -0.05102 0.000001000.00000 135 D53 0.05689 -0.05970 0.000001000.00000 136 D54 0.14237 -0.13515 0.000001000.00000 137 D55 0.16812 -0.14384 0.000001000.00000 138 D56 -0.03172 0.04281 0.000001000.00000 139 D57 -0.00597 0.03412 0.000001000.00000 140 D58 -0.04625 0.03102 0.000001000.00000 141 D59 -0.04578 0.03333 0.000001000.00000 142 D60 -0.04294 0.01135 0.000001000.00000 143 D61 -0.16006 0.13652 0.000001000.00000 144 D62 -0.15959 0.13882 0.000001000.00000 145 D63 -0.15676 0.11684 0.000001000.00000 146 D64 0.01027 -0.04008 0.000001000.00000 147 D65 0.01074 -0.03777 0.000001000.00000 148 D66 0.01358 -0.05975 0.000001000.00000 149 D67 0.01445 -0.00494 0.000001000.00000 150 D68 0.03202 0.00753 0.000001000.00000 151 D69 -0.00811 -0.00096 0.000001000.00000 152 D70 0.00946 0.01152 0.000001000.00000 153 D71 -0.04409 0.05737 0.000001000.00000 154 D72 -0.14654 0.13131 0.000001000.00000 155 D73 0.02726 -0.05332 0.000001000.00000 156 D74 -0.06592 0.05128 0.000001000.00000 157 D75 -0.16837 0.12522 0.000001000.00000 158 D76 0.00543 -0.05941 0.000001000.00000 159 D77 -0.05461 0.06121 0.000001000.00000 160 D78 -0.03642 0.07444 0.000001000.00000 161 D79 -0.00235 -0.01180 0.000001000.00000 162 D80 -0.01139 -0.00967 0.000001000.00000 163 D81 -0.00242 -0.02637 0.000001000.00000 164 D82 0.11489 -0.12216 0.000001000.00000 165 D83 0.10585 -0.12003 0.000001000.00000 166 D84 0.11482 -0.13672 0.000001000.00000 167 D85 -0.05563 0.05387 0.000001000.00000 168 D86 -0.06467 0.05600 0.000001000.00000 169 D87 -0.05570 0.03931 0.000001000.00000 170 D88 0.03148 -0.01114 0.000001000.00000 171 D89 0.03025 0.00297 0.000001000.00000 172 D90 0.01849 0.01922 0.000001000.00000 173 D91 0.04498 -0.01270 0.000001000.00000 174 D92 0.04374 0.00141 0.000001000.00000 175 D93 0.03198 0.01766 0.000001000.00000 176 D94 0.03521 -0.01642 0.000001000.00000 177 D95 0.03398 -0.00231 0.000001000.00000 178 D96 0.02222 0.01394 0.000001000.00000 179 D97 0.01554 0.04534 0.000001000.00000 180 D98 0.03305 0.00184 0.000001000.00000 181 D99 0.02069 0.01110 0.000001000.00000 182 D100 -0.12378 0.05898 0.000001000.00000 RFO step: Lambda0=6.057886026D-09 Lambda=-9.58621808D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030947 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66258 -0.00001 0.00000 -0.00001 -0.00001 2.66257 R2 2.66252 -0.00001 0.00000 0.00002 0.00002 2.66254 R3 2.30652 0.00001 0.00000 0.00002 0.00002 2.30654 R4 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R5 2.81423 -0.00002 0.00000 -0.00003 -0.00003 2.81420 R6 2.66171 -0.00003 0.00000 -0.00002 -0.00002 2.66169 R7 4.08737 -0.00001 0.00000 -0.00023 -0.00023 4.08714 R8 2.06533 -0.00001 0.00000 0.00000 0.00000 2.06533 R9 2.81434 -0.00003 0.00000 -0.00002 -0.00002 2.81433 R10 4.08546 0.00003 0.00000 0.00019 0.00019 4.08565 R11 2.06538 -0.00001 0.00000 -0.00001 -0.00001 2.06537 R12 5.82682 0.00000 0.00000 0.00136 0.00136 5.82818 R13 2.63241 -0.00001 0.00000 0.00002 0.00002 2.63243 R14 2.81669 0.00000 0.00000 0.00000 0.00000 2.81669 R15 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 R16 2.64042 0.00001 0.00000 0.00000 0.00000 2.64041 R17 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R18 2.63250 -0.00001 0.00000 0.00001 0.00001 2.63251 R19 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R20 2.81676 -0.00002 0.00000 -0.00003 -0.00003 2.81674 R21 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R22 2.87796 0.00000 0.00000 0.00003 0.00003 2.87798 R23 2.12112 -0.00001 0.00000 -0.00001 -0.00001 2.12111 R24 2.12803 0.00000 0.00000 -0.00001 -0.00001 2.12803 R25 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12804 R26 2.12113 -0.00001 0.00000 -0.00001 -0.00001 2.12113 R27 4.21683 0.00000 0.00000 -0.00014 -0.00014 4.21669 A1 1.88431 0.00000 0.00000 0.00002 0.00002 1.88433 A2 2.02837 0.00000 0.00000 0.00001 0.00001 2.02838 A3 1.90275 -0.00001 0.00000 -0.00001 -0.00001 1.90274 A4 2.35202 0.00000 0.00000 0.00000 0.00000 2.35202 A5 1.86748 0.00001 0.00000 0.00001 0.00001 1.86749 A6 1.74658 -0.00002 0.00000 -0.00014 -0.00014 1.74645 A7 2.10333 0.00000 0.00000 0.00000 0.00000 2.10333 A8 1.87744 0.00000 0.00000 0.00007 0.00007 1.87750 A9 2.20186 0.00000 0.00000 -0.00004 -0.00004 2.20183 A10 1.54572 0.00001 0.00000 0.00011 0.00011 1.54583 A11 1.86743 0.00001 0.00000 0.00002 0.00002 1.86744 A12 1.87767 0.00000 0.00000 -0.00007 -0.00007 1.87761 A13 2.20164 0.00000 0.00000 0.00000 0.00000 2.20164 A14 1.74593 -0.00001 0.00000 0.00008 0.00008 1.74601 A15 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10312 A16 1.54692 0.00000 0.00000 -0.00001 -0.00001 1.54691 A17 2.02841 0.00001 0.00000 0.00002 0.00002 2.02843 A18 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A19 1.62288 0.00000 0.00000 0.00048 0.00048 1.62336 A20 2.35198 0.00000 0.00000 0.00001 0.00001 2.35199 A21 1.57337 -0.00002 0.00000 -0.00044 -0.00044 1.57293 A22 1.53506 0.00001 0.00000 -0.00009 -0.00009 1.53497 A23 1.68825 0.00000 0.00000 0.00019 0.00019 1.68845 A24 1.65506 0.00000 0.00000 0.00000 0.00000 1.65506 A25 1.71142 -0.00001 0.00000 -0.00001 -0.00001 1.71141 A26 2.09319 0.00000 0.00000 -0.00007 -0.00007 2.09312 A27 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A28 2.02895 0.00000 0.00000 0.00001 0.00001 2.02896 A29 2.06325 0.00000 0.00000 -0.00002 -0.00002 2.06323 A30 2.10717 0.00000 0.00000 0.00002 0.00002 2.10719 A31 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A32 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A33 2.10002 0.00000 0.00000 0.00005 0.00005 2.10007 A34 2.10721 0.00000 0.00000 0.00000 0.00000 2.10721 A35 1.68892 0.00000 0.00000 0.00008 0.00008 1.68900 A36 1.65530 -0.00001 0.00000 -0.00018 -0.00018 1.65511 A37 1.71117 0.00001 0.00000 0.00007 0.00007 1.71124 A38 2.09296 0.00000 0.00000 0.00005 0.00005 2.09301 A39 2.09386 0.00000 0.00000 -0.00002 -0.00002 2.09384 A40 2.02900 0.00000 0.00000 -0.00002 -0.00002 2.02899 A41 1.98196 0.00000 0.00000 0.00000 0.00000 1.98196 A42 1.92126 0.00000 0.00000 -0.00001 -0.00001 1.92125 A43 1.87556 0.00000 0.00000 0.00002 0.00002 1.87558 A44 1.91879 0.00000 0.00000 0.00001 0.00001 1.91880 A45 1.90390 0.00000 0.00000 -0.00001 -0.00001 1.90389 A46 1.85768 0.00000 0.00000 -0.00001 -0.00001 1.85767 A47 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98200 A48 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A49 1.92130 0.00000 0.00000 -0.00004 -0.00004 1.92125 A50 1.90387 0.00000 0.00000 -0.00001 -0.00001 1.90386 A51 1.91878 0.00000 0.00000 0.00003 0.00003 1.91881 A52 1.85770 0.00000 0.00000 0.00007 0.00007 1.85777 A53 1.21735 -0.00001 0.00000 -0.00046 -0.00046 1.21689 A54 1.74442 0.00000 0.00000 -0.00010 -0.00010 1.74432 A55 1.82588 -0.00001 0.00000 0.00017 0.00017 1.82605 D1 -3.12320 -0.00001 0.00000 -0.00019 -0.00019 -3.12339 D2 0.01008 -0.00001 0.00000 -0.00019 -0.00019 0.00989 D3 3.12260 0.00002 0.00000 0.00049 0.00049 3.12308 D4 -0.01032 0.00001 0.00000 0.00030 0.00030 -0.01002 D5 -1.56124 0.00000 0.00000 0.00023 0.00023 -1.56101 D6 -0.00594 0.00001 0.00000 0.00000 0.00000 -0.00594 D7 1.94913 0.00001 0.00000 0.00002 0.00002 1.94915 D8 -2.68808 0.00000 0.00000 0.00007 0.00007 -2.68800 D9 3.12515 0.00001 0.00000 0.00000 0.00000 3.12515 D10 -1.20297 0.00001 0.00000 0.00002 0.00002 -1.20295 D11 0.44302 0.00000 0.00000 0.00007 0.00007 0.44309 D12 -0.00039 0.00000 0.00000 0.00017 0.00017 -0.00021 D13 1.86253 -0.00001 0.00000 0.00024 0.00024 1.86277 D14 -2.64804 -0.00001 0.00000 0.00017 0.00017 -2.64787 D15 -1.86396 0.00001 0.00000 0.00030 0.00030 -1.86367 D16 -0.00104 0.00000 0.00000 0.00036 0.00036 -0.00068 D17 1.77157 0.00001 0.00000 0.00029 0.00029 1.77186 D18 2.64829 0.00000 0.00000 0.00011 0.00011 2.64841 D19 -1.77197 -0.00001 0.00000 0.00018 0.00018 -1.77179 D20 0.00064 -0.00001 0.00000 0.00011 0.00011 0.00075 D21 -0.94238 0.00000 0.00000 -0.00032 -0.00032 -0.94270 D22 -3.05322 0.00000 0.00000 -0.00029 -0.00029 -3.05351 D23 1.18089 0.00000 0.00000 -0.00029 -0.00029 1.18060 D24 1.00495 0.00000 0.00000 -0.00035 -0.00035 1.00460 D25 -1.10590 0.00000 0.00000 -0.00031 -0.00031 -1.10621 D26 3.12822 0.00000 0.00000 -0.00032 -0.00032 3.12790 D27 -3.04996 0.00000 0.00000 -0.00033 -0.00033 -3.05029 D28 1.12238 0.00000 0.00000 -0.00029 -0.00029 1.12209 D29 -0.92669 0.00000 0.00000 -0.00030 -0.00030 -0.92699 D30 -2.43815 0.00002 0.00000 0.00039 0.00039 -2.43776 D31 1.25646 0.00001 0.00000 0.00046 0.00046 1.25692 D32 0.00660 0.00000 0.00000 -0.00030 -0.00030 0.00630 D33 -3.12403 -0.00001 0.00000 -0.00053 -0.00053 -3.12457 D34 1.62018 0.00000 0.00000 0.00018 0.00018 1.62037 D35 -1.94845 0.00000 0.00000 -0.00026 -0.00026 -1.94872 D36 1.20410 -0.00001 0.00000 -0.00050 -0.00050 1.20360 D37 2.68776 0.00000 0.00000 -0.00030 -0.00030 2.68747 D38 -0.44287 -0.00001 0.00000 -0.00053 -0.00053 -0.44340 D39 -1.98184 0.00001 0.00000 0.00018 0.00018 -1.98165 D40 -1.00314 0.00000 0.00000 -0.00025 -0.00025 -1.00339 D41 1.10762 0.00000 0.00000 -0.00022 -0.00022 1.10740 D42 -3.12643 0.00000 0.00000 -0.00026 -0.00026 -3.12669 D43 0.94393 0.00000 0.00000 -0.00022 -0.00022 0.94372 D44 3.05470 0.00000 0.00000 -0.00019 -0.00019 3.05451 D45 -1.17936 0.00000 0.00000 -0.00023 -0.00023 -1.17959 D46 3.05149 0.00000 0.00000 -0.00022 -0.00022 3.05126 D47 -1.12093 0.00000 0.00000 -0.00020 -0.00020 -1.12113 D48 0.92820 0.00000 0.00000 -0.00024 -0.00024 0.92796 D49 1.64806 0.00000 0.00000 -0.00040 -0.00040 1.64766 D50 -2.60590 0.00000 0.00000 -0.00039 -0.00039 -2.60629 D51 -0.25341 0.00000 0.00000 -0.00036 -0.00036 -0.25376 D52 -1.14969 0.00000 0.00000 -0.00004 -0.00004 -1.14973 D53 1.82227 0.00000 0.00000 0.00006 0.00006 1.82232 D54 0.58761 0.00000 0.00000 0.00006 0.00006 0.58767 D55 -2.72363 0.00000 0.00000 0.00016 0.00016 -2.72347 D56 -2.95357 0.00000 0.00000 -0.00014 -0.00014 -2.95371 D57 0.01838 0.00000 0.00000 -0.00005 -0.00005 0.01833 D58 1.19472 0.00000 0.00000 -0.00030 -0.00030 1.19442 D59 -2.98128 0.00000 0.00000 -0.00033 -0.00033 -2.98161 D60 -0.96508 0.00000 0.00000 -0.00028 -0.00028 -0.96537 D61 -0.56148 0.00000 0.00000 -0.00051 -0.00051 -0.56199 D62 1.54572 0.00000 0.00000 -0.00054 -0.00054 1.54517 D63 -2.72127 0.00000 0.00000 -0.00050 -0.00050 -2.72177 D64 2.96533 0.00000 0.00000 -0.00031 -0.00031 2.96502 D65 -1.21067 -0.00001 0.00000 -0.00034 -0.00034 -1.21101 D66 0.80553 -0.00001 0.00000 -0.00030 -0.00030 0.80523 D67 -0.00017 0.00000 0.00000 0.00021 0.00021 0.00005 D68 2.97219 0.00001 0.00000 0.00057 0.00057 2.97276 D69 -2.97283 0.00000 0.00000 0.00012 0.00012 -2.97271 D70 -0.00047 0.00000 0.00000 0.00048 0.00048 0.00000 D71 1.15012 -0.00001 0.00000 -0.00021 -0.00021 1.14991 D72 -0.58781 0.00000 0.00000 -0.00005 -0.00005 -0.58786 D73 2.95409 0.00000 0.00000 -0.00008 -0.00008 2.95401 D74 -1.82151 -0.00001 0.00000 -0.00058 -0.00058 -1.82209 D75 2.72375 0.00000 0.00000 -0.00042 -0.00042 2.72333 D76 -0.01754 -0.00001 0.00000 -0.00045 -0.00045 -0.01798 D77 -1.74238 0.00001 0.00000 0.00000 0.00000 -1.74238 D78 1.22568 0.00001 0.00000 0.00037 0.00037 1.22605 D79 -1.19427 0.00001 0.00000 -0.00040 -0.00040 -1.19466 D80 0.96547 0.00001 0.00000 -0.00038 -0.00038 0.96508 D81 2.98167 0.00001 0.00000 -0.00040 -0.00040 2.98127 D82 0.56280 0.00000 0.00000 -0.00040 -0.00040 0.56240 D83 2.72254 0.00000 0.00000 -0.00039 -0.00039 2.72215 D84 -1.54445 0.00000 0.00000 -0.00040 -0.00040 -1.54485 D85 -2.96472 0.00000 0.00000 -0.00038 -0.00038 -2.96510 D86 -0.80499 0.00000 0.00000 -0.00037 -0.00037 -0.80536 D87 1.21121 0.00000 0.00000 -0.00038 -0.00038 1.21083 D88 -0.00090 0.00000 0.00000 0.00064 0.00064 -0.00027 D89 -2.09204 0.00000 0.00000 0.00068 0.00068 -2.09136 D90 2.16026 0.00000 0.00000 0.00058 0.00058 2.16085 D91 -2.16199 0.00000 0.00000 0.00064 0.00064 -2.16135 D92 2.03007 0.00000 0.00000 0.00068 0.00068 2.03075 D93 -0.00082 0.00000 0.00000 0.00058 0.00058 -0.00023 D94 2.09031 0.00000 0.00000 0.00066 0.00066 2.09097 D95 -0.00082 0.00000 0.00000 0.00069 0.00069 -0.00012 D96 -2.03170 0.00000 0.00000 0.00060 0.00060 -2.03110 D97 0.58933 0.00000 0.00000 0.00038 0.00038 0.58971 D98 -1.60679 0.00000 0.00000 0.00042 0.00042 -1.60637 D99 2.61671 0.00000 0.00000 0.00037 0.00037 2.61709 D100 0.35305 0.00000 0.00000 -0.00066 -0.00066 0.35240 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-4.490441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.409 1.4092 1.3979 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4089 1.4092 1.3982 -DE/DX = 0.0 ! ! R3 R(2,7) 1.2206 1.2165 1.2197 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4892 1.4992 1.5113 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4085 1.3125 1.5486 -DE/DX = 0.0 ! ! R7 R(5,8) 2.1629 1.6 1.5357 -DE/DX = 0.0 ! ! R8 R(5,22) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4893 1.5083 1.5112 -DE/DX = 0.0 ! ! R10 R(6,11) 2.1619 1.6 1.536 -DE/DX = 0.0 ! ! R11 R(6,23) 1.093 1.0905 1.1213 -DE/DX = 0.0 ! ! R12 R(7,16) 3.0834 1.1488 3.4876 -DE/DX = 0.0 ! ! R13 R(8,9) 1.393 1.3456 1.5027 -DE/DX = 0.0 ! ! R14 R(8,13) 1.4905 1.4861 1.5368 -DE/DX = 0.0 ! ! R15 R(8,14) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3972 1.4495 1.344 -DE/DX = 0.0 ! ! R17 R(9,15) 1.1006 1.0997 1.0936 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3931 1.3653 1.5024 -DE/DX = 0.0 ! ! R19 R(10,16) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R20 R(11,12) 1.4906 1.4861 1.5369 -DE/DX = 0.0 ! ! R21 R(11,17) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R22 R(12,13) 1.523 1.5205 1.5263 -DE/DX = 0.0 ! ! R23 R(12,18) 1.1224 1.1234 1.1193 -DE/DX = 0.0 ! ! R24 R(12,21) 1.1261 1.1261 1.1193 -DE/DX = 0.0 ! ! R25 R(13,19) 1.1261 1.1234 1.1193 -DE/DX = 0.0 ! ! R26 R(13,20) 1.1225 1.1261 1.1193 -DE/DX = 0.0 ! ! R27 R(20,22) 2.2315 1.0337 2.4538 -DE/DX = 0.0 ! ! A1 A(4,1,7) 107.9628 107.5091 109.6146 -DE/DX = 0.0 ! ! A2 A(1,4,3) 116.2168 117.0389 115.8056 -DE/DX = 0.0 ! ! A3 A(1,4,5) 109.0198 108.108 111.0788 -DE/DX = 0.0 ! ! A4 A(3,4,5) 134.761 134.8517 133.1002 -DE/DX = 0.0 ! ! A5 A(4,5,6) 106.9987 108.0865 104.0979 -DE/DX = 0.0 ! ! A6 A(4,5,8) 100.0718 80.0931 113.3437 -DE/DX = 0.0 ! ! A7 A(4,5,22) 120.5122 121.4869 108.7522 -DE/DX = 0.0 ! ! A8 A(6,5,8) 107.5692 117.1562 109.6074 -DE/DX = 0.0 ! ! A9 A(6,5,22) 126.1575 130.3875 111.3714 -DE/DX = 0.0 ! ! A10 A(8,5,22) 88.5631 75.8583 109.5907 -DE/DX = 0.0 ! ! A11 A(5,6,7) 106.9958 109.0934 104.1045 -DE/DX = 0.0 ! ! A12 A(5,6,11) 107.5827 120.2823 109.6025 -DE/DX = 0.0 ! ! A13 A(5,6,23) 126.1449 130.2882 111.3133 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.0346 78.6714 113.3935 -DE/DX = 0.0 ! ! A15 A(7,6,23) 120.5004 120.4266 108.7474 -DE/DX = 0.0 ! ! A16 A(11,6,23) 88.6322 68.9262 109.5997 -DE/DX = 0.0 ! ! A17 A(1,7,2) 116.2193 117.0389 115.7869 -DE/DX = 0.0 ! ! A18 A(1,7,6) 109.0194 107.0599 111.0725 -DE/DX = 0.0 ! ! A19 A(1,7,16) 92.984 77.912 105.0359 -DE/DX = 0.0 ! ! A20 A(2,7,6) 134.7587 135.8406 133.1245 -DE/DX = 0.0 ! ! A21 A(2,7,16) 90.1474 65.91 97.7693 -DE/DX = 0.0 ! ! A22 A(6,7,16) 87.9527 129.2688 70.6604 -DE/DX = 0.0 ! ! A23 A(5,8,9) 96.7298 73.8685 108.6015 -DE/DX = 0.0 ! ! A24 A(5,8,13) 94.8279 74.4937 106.6296 -DE/DX = 0.0 ! ! A25 A(5,8,14) 98.0572 121.7858 110.3645 -DE/DX = 0.0 ! ! A26 A(9,8,13) 119.9312 122.1049 107.4045 -DE/DX = 0.0 ! ! A27 A(9,8,14) 119.974 121.8608 112.2666 -DE/DX = 0.0 ! ! A28 A(13,8,14) 116.2503 115.9757 111.3514 -DE/DX = 0.0 ! ! A29 A(8,9,10) 118.2156 120.7239 114.2568 -DE/DX = 0.0 ! ! A30 A(8,9,15) 120.732 121.789 119.6769 -DE/DX = 0.0 ! ! A31 A(10,9,15) 120.328 117.4854 126.0658 -DE/DX = 0.0 ! ! A32 A(9,10,11) 118.2165 121.1787 114.2855 -DE/DX = 0.0 ! ! A33 A(9,10,16) 120.322 117.4854 126.0319 -DE/DX = 0.0 ! ! A34 A(11,10,16) 120.7344 121.2638 119.6821 -DE/DX = 0.0 ! ! A35 A(6,11,10) 96.768 67.5899 108.6513 -DE/DX = 0.0 ! ! A36 A(6,11,12) 94.8414 84.5381 106.5674 -DE/DX = 0.0 ! ! A37 A(6,11,17) 98.0426 115.8923 110.3693 -DE/DX = 0.0 ! ! A38 A(10,11,12) 119.9178 120.711 107.405 -DE/DX = 0.0 ! ! A39 A(10,11,17) 119.9696 122.3359 112.2745 -DE/DX = 0.0 ! ! A40 A(12,11,17) 116.2533 116.8363 111.3483 -DE/DX = 0.0 ! ! A41 A(11,12,13) 113.5578 116.3066 110.0227 -DE/DX = 0.0 ! ! A42 A(11,12,18) 110.0802 110.1277 109.5058 -DE/DX = 0.0 ! ! A43 A(11,12,21) 107.4615 105.0469 108.9217 -DE/DX = 0.0 ! ! A44 A(13,12,18) 109.9384 108.866 110.4333 -DE/DX = 0.0 ! ! A45 A(13,12,21) 109.0855 109.353 110.2753 -DE/DX = 0.0 ! ! A46 A(18,12,21) 106.4373 106.6839 107.6334 -DE/DX = 0.0 ! ! A47 A(8,13,12) 113.5611 114.7133 110.0454 -DE/DX = 0.0 ! ! A48 A(8,13,19) 107.4568 108.9941 108.9091 -DE/DX = 0.0 ! ! A49 A(8,13,20) 110.0823 107.9317 109.5182 -DE/DX = 0.0 ! ! A50 A(12,13,19) 109.0838 108.866 110.2717 -DE/DX = 0.0 ! ! A51 A(12,13,20) 109.9381 109.353 110.415 -DE/DX = 0.0 ! ! A52 A(19,13,20) 106.4382 106.6839 107.6321 -DE/DX = 0.0 ! ! A53 A(7,16,10) 69.7492 65.2092 54.2639 -DE/DX = 0.0 ! ! A54 A(13,20,22) 99.9482 93.6427 90.6211 -DE/DX = 0.0 ! ! A55 A(5,22,20) 104.6151 112.9376 89.8912 -DE/DX = 0.0 ! ! D1 D(7,1,4,3) -178.9464 -179.9751 179.4014 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 0.5774 -0.3551 -1.8373 -DE/DX = 0.0 ! ! D3 D(4,1,7,2) 178.9117 -179.9751 -179.4904 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -0.5912 2.4078 1.7765 -DE/DX = 0.0 ! ! D5 D(4,1,7,16) -89.4527 -125.2819 -72.9172 -DE/DX = 0.0 ! ! D6 D(1,4,5,6) -0.3405 -2.1565 1.1488 -DE/DX = 0.0 ! ! D7 D(1,4,5,8) 111.6768 113.3346 120.1763 -DE/DX = 0.0 ! ! D8 D(1,4,5,22) -154.0154 179.893 -117.6709 -DE/DX = 0.0 ! ! D9 D(3,4,5,6) 179.0578 177.3661 179.6214 -DE/DX = 0.0 ! ! D10 D(3,4,5,8) -68.9249 -67.1428 -61.3511 -DE/DX = 0.0 ! ! D11 D(3,4,5,22) 25.383 -0.5843 60.8017 -DE/DX = 0.0 ! ! D12 D(4,5,6,7) -0.0222 3.6044 -0.0862 -DE/DX = 0.0 ! ! D13 D(4,5,6,11) 106.7152 91.3931 121.5185 -DE/DX = 0.0 ! ! D14 D(4,5,6,23) -151.7216 178.4782 -117.0706 -DE/DX = 0.0 ! ! D15 D(8,5,6,7) -106.7972 -84.3392 -121.631 -DE/DX = 0.0 ! ! D16 D(8,5,6,11) -0.0598 3.4495 -0.0262 -DE/DX = 0.0 ! ! D17 D(8,5,6,23) 101.5034 90.5346 121.3846 -DE/DX = 0.0 ! ! D18 D(22,5,6,7) 151.7361 -178.6903 116.928 -DE/DX = 0.0 ! ! D19 D(22,5,6,11) -101.5265 -90.9016 -121.4672 -DE/DX = 0.0 ! ! D20 D(22,5,6,23) 0.0367 -3.8165 -0.0564 -DE/DX = 0.0 ! ! D21 D(4,5,8,9) -53.9942 -43.9388 -61.2584 -DE/DX = 0.0 ! ! D22 D(4,5,8,13) -174.9367 -174.8128 -176.7198 -DE/DX = 0.0 ! ! D23 D(4,5,8,14) 67.6601 73.9147 62.2039 -DE/DX = 0.0 ! ! D24 D(6,5,8,9) 57.5792 61.4049 54.5502 -DE/DX = 0.0 ! ! D25 D(6,5,8,13) -63.3632 -69.4691 -60.9112 -DE/DX = 0.0 ! ! D26 D(6,5,8,14) 179.2335 179.2583 178.0125 -DE/DX = 0.0 ! ! D27 D(22,5,8,9) -174.7496 -170.1514 177.0567 -DE/DX = 0.0 ! ! D28 D(22,5,8,13) 64.3079 58.9746 61.5953 -DE/DX = 0.0 ! ! D29 D(22,5,8,14) -53.0954 -52.298 -59.481 -DE/DX = 0.0 ! ! D30 D(4,5,22,20) -139.6958 -158.331 -156.5371 -DE/DX = 0.0 ! ! D31 D(6,5,22,20) 71.9896 24.2272 89.3158 -DE/DX = 0.0 ! ! D32 D(5,6,7,1) 0.3781 -3.8981 -0.9984 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) -178.9939 179.1491 -179.4354 -DE/DX = 0.0 ! ! D34 D(5,6,7,16) 92.8297 84.2652 98.1741 -DE/DX = 0.0 ! ! D35 D(11,6,7,1) -111.6381 -122.2492 -120.0503 -DE/DX = 0.0 ! ! D36 D(11,6,7,2) 68.9899 60.798 61.5127 -DE/DX = 0.0 ! ! D37 D(23,6,7,1) 153.9975 -179.3646 117.7552 -DE/DX = 0.0 ! ! D38 D(23,6,7,2) -25.3745 3.6826 -60.6818 -DE/DX = 0.0 ! ! D39 D(23,6,7,16) -113.5509 -91.2013 -143.0723 -DE/DX = 0.0 ! ! D40 D(5,6,11,10) -57.4758 -67.1808 -54.4752 -DE/DX = 0.0 ! ! D41 D(5,6,11,12) 63.4621 59.2875 60.9792 -DE/DX = 0.0 ! ! D42 D(5,6,11,17) -179.1314 176.5258 -177.9837 -DE/DX = 0.0 ! ! D43 D(7,6,11,10) 54.0835 38.4439 61.3684 -DE/DX = 0.0 ! ! D44 D(7,6,11,12) 175.0213 164.9123 176.8228 -DE/DX = 0.0 ! ! D45 D(7,6,11,17) -67.5721 -77.8494 -62.1401 -DE/DX = 0.0 ! ! D46 D(23,6,11,10) 174.8374 167.5469 -176.9121 -DE/DX = 0.0 ! ! D47 D(23,6,11,12) -64.2248 -65.9847 -61.4577 -DE/DX = 0.0 ! ! D48 D(23,6,11,17) 53.1818 51.2536 59.5794 -DE/DX = 0.0 ! ! D49 D(1,7,16,10) 94.4269 92.7188 79.87 -DE/DX = 0.0 ! ! D50 D(2,7,16,10) -149.3068 -140.0516 -160.7058 -DE/DX = 0.0 ! ! D51 D(6,7,16,10) -14.519 -9.5466 -27.6044 -DE/DX = 0.0 ! ! D52 D(5,8,9,10) -65.8721 -61.8083 -57.3811 -DE/DX = 0.0 ! ! D53 D(5,8,9,15) 104.4081 118.6829 122.8545 -DE/DX = 0.0 ! ! D54 D(13,8,9,10) 33.6675 -2.473 57.5766 -DE/DX = 0.0 ! ! D55 D(13,8,9,15) -156.0523 178.0182 -122.1879 -DE/DX = 0.0 ! ! D56 D(14,8,9,10) -169.227 -179.5737 -179.6955 -DE/DX = 0.0 ! ! D57 D(14,8,9,15) 1.0532 0.9176 0.54 -DE/DX = 0.0 ! ! D58 D(5,8,13,12) 68.4522 77.823 61.1539 -DE/DX = 0.0 ! ! D59 D(5,8,13,19) -170.8146 -159.8418 -177.8592 -DE/DX = 0.0 ! ! D60 D(5,8,13,20) -55.2952 -44.3417 -60.3991 -DE/DX = 0.0 ! ! D61 D(9,8,13,12) -32.1702 18.7846 -55.1099 -DE/DX = 0.0 ! ! D62 D(9,8,13,19) 88.5631 141.1198 65.877 -DE/DX = 0.0 ! ! D63 D(9,8,13,20) -155.9175 -103.3801 -176.6629 -DE/DX = 0.0 ! ! D64 D(14,8,13,12) 169.9007 -163.9545 -178.4015 -DE/DX = 0.0 ! ! D65 D(14,8,13,19) -69.366 -41.6193 -57.4147 -DE/DX = 0.0 ! ! D66 D(14,8,13,20) 46.1534 73.8809 60.0455 -DE/DX = 0.0 ! ! D67 D(8,9,10,11) -0.0095 -10.0748 0.1122 -DE/DX = 0.0 ! ! D68 D(8,9,10,16) 170.2939 172.9753 -179.6295 -DE/DX = 0.0 ! ! D69 D(15,9,10,11) -170.3305 169.4545 179.8591 -DE/DX = 0.0 ! ! D70 D(15,9,10,16) -0.027 -7.4954 0.1174 -DE/DX = 0.0 ! ! D71 D(9,10,11,6) 65.8969 73.0082 57.1983 -DE/DX = 0.0 ! ! D72 D(9,10,11,12) -33.6788 4.3981 -57.7119 -DE/DX = 0.0 ! ! D73 D(9,10,11,17) 169.257 -179.6549 179.5587 -DE/DX = 0.0 ! ! D74 D(16,10,11,6) -104.365 -110.1574 -123.0421 -DE/DX = 0.0 ! ! D75 D(16,10,11,12) 156.0594 -178.7675 122.0476 -DE/DX = 0.0 ! ! D76 D(16,10,11,17) -1.0048 -2.8205 -0.6817 -DE/DX = 0.0 ! ! D77 D(9,10,16,7) -99.831 -100.6715 -116.5462 -DE/DX = 0.0 ! ! D78 D(11,10,16,7) 70.2262 82.3813 63.7248 -DE/DX = 0.0 ! ! D79 D(6,11,12,13) -68.4265 -47.424 -61.2964 -DE/DX = 0.0 ! ! D80 D(6,11,12,18) 55.3172 77.0034 60.2567 -DE/DX = 0.0 ! ! D81 D(6,11,12,21) 170.8371 -168.4681 177.7186 -DE/DX = 0.0 ! ! D82 D(10,11,12,13) 32.2461 12.4275 54.9944 -DE/DX = 0.0 ! ! D83 D(10,11,12,18) 155.9898 136.855 176.5475 -DE/DX = 0.0 ! ! D84 D(10,11,12,21) -88.4904 -108.6166 -65.9906 -DE/DX = 0.0 ! ! D85 D(17,11,12,13) -169.8661 -163.735 178.2942 -DE/DX = 0.0 ! ! D86 D(17,11,12,18) -46.1224 -39.3076 -60.1527 -DE/DX = 0.0 ! ! D87 D(17,11,12,21) 69.3974 75.2209 57.3092 -DE/DX = 0.0 ! ! D88 D(11,12,13,8) -0.0518 -23.0114 0.0966 -DE/DX = 0.0 ! ! D89 D(11,12,13,19) -119.8648 -145.4159 -120.0695 -DE/DX = 0.0 ! ! D90 D(11,12,13,20) 123.774 98.3793 121.1134 -DE/DX = 0.0 ! ! D91 D(18,12,13,8) -123.8726 -148.0828 -120.9016 -DE/DX = 0.0 ! ! D92 D(18,12,13,19) 116.3143 89.5127 118.9323 -DE/DX = 0.0 ! ! D93 D(18,12,13,20) -0.0468 -26.6921 0.1151 -DE/DX = 0.0 ! ! D94 D(21,12,13,8) 119.7662 95.7124 120.2659 -DE/DX = 0.0 ! ! D95 D(21,12,13,19) -0.0469 -26.6921 0.0998 -DE/DX = 0.0 ! ! D96 D(21,12,13,20) -116.408 -142.897 -118.7173 -DE/DX = 0.0 ! ! D97 D(8,13,20,22) 33.7661 8.2613 30.8629 -DE/DX = 0.0 ! ! D98 D(12,13,20,22) -92.0623 -117.1471 -90.4673 -DE/DX = 0.0 ! ! D99 D(19,13,20,22) 149.9265 125.2688 149.1208 -DE/DX = 0.0 ! ! D100 D(13,20,22,5) 20.2285 60.3692 0.9272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.054722 -7.135336 0.524339 2 8 0 -3.145284 -6.967937 -0.247661 3 8 0 1.014056 -6.781347 1.292016 4 6 0 -0.043903 -6.262601 0.973553 5 6 0 -0.554719 -4.864438 0.928884 6 6 0 -1.874660 -4.923668 0.440866 7 6 0 -2.179592 -6.358474 0.183336 8 6 0 -0.660011 -4.432384 3.045620 9 6 0 -1.442817 -5.529614 3.397449 10 6 0 -2.751999 -5.589634 2.912948 11 6 0 -3.203478 -4.548861 2.104511 12 6 0 -2.719088 -3.159316 2.341838 13 6 0 -1.291850 -3.093980 2.869192 14 1 0 0.421652 -4.436711 3.258190 15 1 0 -0.997035 -6.399484 3.903415 16 1 0 -3.347444 -6.507444 3.033146 17 1 0 -4.159079 -4.646440 1.563647 18 1 0 -2.807399 -2.554362 1.400500 19 1 0 -1.293595 -2.586094 3.874276 20 1 0 -0.662537 -2.456875 2.192460 21 1 0 -3.411050 -2.683804 3.092299 22 1 0 0.136023 -4.024520 0.819809 23 1 0 -2.392111 -4.138044 -0.115536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234827 0.000000 3 O 2.234834 4.439091 0.000000 4 C 1.408977 3.406967 1.220571 0.000000 5 C 2.360220 3.538360 2.503490 1.489224 0.000000 6 C 2.360242 2.503515 3.538376 2.329842 1.408514 7 C 1.408947 1.220559 3.406961 2.279211 2.329849 8 C 3.717339 4.842655 3.375686 2.832446 2.162944 9 C 3.314170 4.272469 3.469281 2.893009 2.706471 10 C 3.312914 3.470424 4.269751 3.398223 3.048025 11 C 3.715367 3.374615 4.840634 3.768141 2.915066 12 C 4.677836 4.625229 5.306374 4.319629 3.096509 13 C 4.678368 5.306367 4.626161 3.897561 2.728127 14 H 4.115362 5.605455 3.116745 2.961450 2.561623 15 H 3.458752 4.708455 3.318089 3.084038 3.376365 16 H 3.456145 3.319129 4.704173 3.900674 3.863509 17 H 4.112395 3.114155 5.602940 4.460365 3.666313 18 H 4.982455 4.723372 5.699359 4.644376 3.260895 19 H 5.654621 6.294415 5.439987 4.846919 3.796329 20 H 4.982413 5.698061 4.724704 4.043760 2.721141 21 H 5.653569 5.438727 6.293842 5.351126 4.194538 22 H 3.344003 4.535435 2.931556 2.250560 1.092925 23 H 3.343921 2.931385 4.535441 3.348722 2.234831 6 7 8 9 10 6 C 0.000000 7 C 1.489286 0.000000 8 C 2.915729 3.769830 0.000000 9 C 3.048777 3.400054 1.393012 0.000000 10 C 2.706368 2.893017 2.394419 1.397247 0.000000 11 C 2.161933 2.830893 2.714494 2.394472 1.393059 12 C 2.727580 3.896768 2.521073 2.891624 2.496737 13 C 3.095835 4.319586 1.490528 2.496830 2.891753 14 H 3.667081 4.462552 1.102360 2.165658 3.394183 15 H 3.864907 3.903731 2.172298 1.100635 2.171814 16 H 3.375997 3.083422 3.395339 2.171744 1.100626 17 H 2.560481 2.958832 3.805987 3.394246 2.165665 18 H 2.721123 4.043129 3.293123 3.834320 3.391673 19 H 4.194066 5.351530 2.120585 2.985622 3.474528 20 H 3.259201 4.643330 2.151866 3.391543 3.833945 21 H 3.795732 4.845797 3.260050 3.473570 2.985023 22 H 2.234930 3.348808 2.398804 3.376725 3.895059 23 H 1.092952 2.250510 3.616589 3.895983 3.377624 11 12 13 14 15 11 C 0.000000 12 C 1.490568 0.000000 13 C 2.521058 1.522950 0.000000 14 H 3.805932 3.512219 2.211410 0.000000 15 H 3.395475 3.987815 3.476045 2.506285 0.000000 16 H 2.172358 3.476018 3.987992 4.306351 2.508674 17 H 1.102374 2.211491 3.512204 4.888614 4.306530 18 H 2.151867 1.122446 2.178332 4.173848 4.932237 19 H 3.260702 2.170018 1.126119 2.597386 3.825014 20 H 3.292495 2.178334 1.122455 2.496196 4.310850 21 H 2.120671 1.126106 2.170030 4.217796 4.504625 22 H 3.616305 3.349150 2.665464 2.489414 4.053751 23 H 2.399102 2.665241 3.348020 4.403236 4.817916 16 17 18 19 20 16 H 0.000000 17 H 2.506295 0.000000 18 H 4.310921 2.496086 0.000000 19 H 4.505860 4.218415 2.900375 0.000000 20 H 4.931794 4.173177 2.288479 1.800954 0.000000 21 H 3.824626 2.597742 1.800926 2.259348 2.900954 22 H 4.816463 4.403178 3.341002 3.666421 2.231452 23 H 4.054740 2.490039 2.231339 4.419715 3.338353 21 22 23 21 H 0.000000 22 H 4.420798 0.000000 23 H 3.666504 2.698003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.154866 -0.000479 0.219310 2 8 0 -1.951179 2.219146 0.057346 3 8 0 -1.949643 -2.219945 0.057032 4 6 0 -1.466965 -1.139817 -0.243202 5 6 0 -0.277336 -0.704002 -1.025912 6 6 0 -0.277498 0.704512 -1.025366 7 6 0 -1.467598 1.139393 -0.242735 8 6 0 1.305187 -1.357232 0.295921 9 6 0 0.847629 -0.699907 1.435678 10 6 0 0.846212 0.697340 1.436676 11 6 0 1.302636 1.357261 0.297906 12 6 0 2.401358 0.763111 -0.515474 13 6 0 2.402345 -0.759838 -0.517121 14 1 0 1.156174 -2.444319 0.189925 15 1 0 0.351369 -1.256753 2.245027 16 1 0 0.348417 1.251919 2.246626 17 1 0 1.151830 2.444292 0.193753 18 1 0 2.351782 1.146984 -1.569072 19 1 0 3.377544 -1.127853 -0.090863 20 1 0 2.352403 -1.141493 -1.571516 21 1 0 3.375710 1.131492 -0.087632 22 1 0 0.142591 -1.348486 -1.802305 23 1 0 0.141860 1.349517 -1.801673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578302 0.8577920 0.6507768 ********************************************************************** 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 -- -1.55274 -1.45888 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18302 -0.96999 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60029 -0.58561 -0.57164 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54052 -0.52976 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44568 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03571 -0.02015 0.02873 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258657 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.265232 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265237 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206701 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678922 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.083346 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150313 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083508 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140028 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861310 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847304 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847311 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861290 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909913 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900602 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909903 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.900624 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826717 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826742 Mulliken charges: 1 1 O -0.258657 2 O -0.265232 3 O -0.265237 4 C 0.321129 5 C -0.207059 6 C -0.206701 7 C 0.321078 8 C -0.083346 9 C -0.150351 10 C -0.150313 11 C -0.083508 12 C -0.140028 13 C -0.140060 14 H 0.138690 15 H 0.152696 16 H 0.152689 17 H 0.138710 18 H 0.090087 19 H 0.099398 20 H 0.090097 21 H 0.099376 22 H 0.173283 23 H 0.173258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258657 2 O -0.265232 3 O -0.265237 4 C 0.321129 5 C -0.033776 6 C -0.033443 7 C 0.321078 8 C 0.055344 9 C 0.002345 10 C 0.002376 11 C 0.055202 12 C 0.049435 13 C 0.049435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8585 Y= 0.0014 Z= -1.9263 Tot= 6.1671 N-N= 4.686014742952D+02 E-N=-8.394067194663D+02 KE=-4.711660093042D+01 1|1| IMPERIAL COLLEGE-CHWS-139|FTS|RAM1|ZDO|C10H10O3|JB713|11-Dec-2015 |0||# opt=(qst2,noeigen) freq am1 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|O,-1.0547223978,-7.1353363286,0.524338 7573|O,-3.1452839223,-6.9679368167,-0.2476610753|O,1.0140562808,-6.781 3472515,1.2920162088|C,-0.0439031573,-6.2626011542,0.9735525767|C,-0.5 547193594,-4.8644378245,0.9288842135|C,-1.8746595097,-4.9236682133,0.4 408658378|C,-2.179592037,-6.3584735153,0.1833355089|C,-0.6600110475,-4 .4323840045,3.0456202696|C,-1.4428169949,-5.529613915,3.39744875|C,-2. 751998857,-5.589633943,2.9129480447|C,-3.2034781078,-4.5488605767,2.10 45105794|C,-2.7190877826,-3.1593161584,2.3418382746|C,-1.2918504298,-3 .0939800109,2.8691915807|H,0.4216515743,-4.4367106347,3.258189521|H,-0 .9970354407,-6.3994836406,3.903415088|H,-3.3474439157,-6.5074439718,3. 0331462991|H,-4.1590786367,-4.6464397401,1.5636465851|H,-2.8073985128, -2.5543622285,1.4004999127|H,-1.2935945174,-2.586094463,3.8742756371|H ,-0.6625370854,-2.4568745522,2.1924598098|H,-3.4110503755,-2.683804444 5,3.0922990904|H,0.1360231969,-4.0245198217,0.8198091303|H,-2.39211095 48,-4.1380440604,-0.1155357001||Version=EM64W-G09RevD.01|State=1-A|HF= -0.0515046|RMSD=7.175e-009|RMSF=1.698e-005|Dipole=-0.3855601,2.2692508 ,0.7674122|PG=C01 [X(C10H10O3)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 5 minutes 21.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:13:22 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\QST2 ENDO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.0547223978,-7.1353363286,0.5243387573 O,0,-3.1452839223,-6.9679368167,-0.2476610753 O,0,1.0140562808,-6.7813472515,1.2920162088 C,0,-0.0439031573,-6.2626011542,0.9735525767 C,0,-0.5547193594,-4.8644378245,0.9288842135 C,0,-1.8746595097,-4.9236682133,0.4408658378 C,0,-2.179592037,-6.3584735153,0.1833355089 C,0,-0.6600110475,-4.4323840045,3.0456202696 C,0,-1.4428169949,-5.529613915,3.39744875 C,0,-2.751998857,-5.589633943,2.9129480447 C,0,-3.2034781078,-4.5488605767,2.1045105794 C,0,-2.7190877826,-3.1593161584,2.3418382746 C,0,-1.2918504298,-3.0939800109,2.8691915807 H,0,0.4216515743,-4.4367106347,3.258189521 H,0,-0.9970354407,-6.3994836406,3.903415088 H,0,-3.3474439157,-6.5074439718,3.0331462991 H,0,-4.1590786367,-4.6464397401,1.5636465851 H,0,-2.8073985128,-2.5543622285,1.4004999127 H,0,-1.2935945174,-2.586094463,3.8742756371 H,0,-0.6625370854,-2.4568745522,2.1924598098 H,0,-3.4110503755,-2.6838044445,3.0922990904 H,0,0.1360231969,-4.0245198217,0.8198091303 H,0,-2.3921109548,-4.1380440604,-0.1155357001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4089 calculate D2E/DX2 analytically ! ! R3 R(2,7) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.2206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(5,8) 2.1629 calculate D2E/DX2 analytically ! ! R8 R(5,22) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4893 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.1619 calculate D2E/DX2 analytically ! ! R11 R(6,23) 1.093 calculate D2E/DX2 analytically ! ! R12 R(7,16) 3.0834 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.393 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.4905 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3972 calculate D2E/DX2 analytically ! ! R17 R(9,15) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R19 R(10,16) 1.1006 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.4906 calculate D2E/DX2 analytically ! ! R21 R(11,17) 1.1024 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.523 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.1224 calculate D2E/DX2 analytically ! ! R24 R(12,21) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(13,19) 1.1261 calculate D2E/DX2 analytically ! ! R26 R(13,20) 1.1225 calculate D2E/DX2 analytically ! ! R27 R(20,22) 2.2315 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.9628 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 116.2168 calculate D2E/DX2 analytically ! ! A3 A(1,4,5) 109.0198 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 134.761 calculate D2E/DX2 analytically ! ! A5 A(4,5,6) 106.9987 calculate D2E/DX2 analytically ! ! A6 A(4,5,8) 100.0718 calculate D2E/DX2 analytically ! ! A7 A(4,5,22) 120.5122 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 107.5692 calculate D2E/DX2 analytically ! ! A9 A(6,5,22) 126.1575 calculate D2E/DX2 analytically ! ! A10 A(8,5,22) 88.5631 calculate D2E/DX2 analytically ! ! A11 A(5,6,7) 106.9958 calculate D2E/DX2 analytically ! ! A12 A(5,6,11) 107.5827 calculate D2E/DX2 analytically ! ! A13 A(5,6,23) 126.1449 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.0346 calculate D2E/DX2 analytically ! ! A15 A(7,6,23) 120.5004 calculate D2E/DX2 analytically ! ! A16 A(11,6,23) 88.6322 calculate D2E/DX2 analytically ! ! A17 A(1,7,2) 116.2193 calculate D2E/DX2 analytically ! ! A18 A(1,7,6) 109.0194 calculate D2E/DX2 analytically ! ! A19 A(1,7,16) 92.984 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 134.7587 calculate D2E/DX2 analytically ! ! A21 A(2,7,16) 90.1474 calculate D2E/DX2 analytically ! ! A22 A(6,7,16) 87.9527 calculate D2E/DX2 analytically ! ! A23 A(5,8,9) 96.7298 calculate D2E/DX2 analytically ! ! A24 A(5,8,13) 94.8279 calculate D2E/DX2 analytically ! ! A25 A(5,8,14) 98.0572 calculate D2E/DX2 analytically ! ! A26 A(9,8,13) 119.9312 calculate D2E/DX2 analytically ! ! A27 A(9,8,14) 119.974 calculate D2E/DX2 analytically ! ! A28 A(13,8,14) 116.2503 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 118.2156 calculate D2E/DX2 analytically ! ! A30 A(8,9,15) 120.732 calculate D2E/DX2 analytically ! ! A31 A(10,9,15) 120.328 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 118.2165 calculate D2E/DX2 analytically ! ! A33 A(9,10,16) 120.322 calculate D2E/DX2 analytically ! ! A34 A(11,10,16) 120.7344 calculate D2E/DX2 analytically ! ! A35 A(6,11,10) 96.768 calculate D2E/DX2 analytically ! ! A36 A(6,11,12) 94.8414 calculate D2E/DX2 analytically ! ! A37 A(6,11,17) 98.0426 calculate D2E/DX2 analytically ! ! A38 A(10,11,12) 119.9178 calculate D2E/DX2 analytically ! ! A39 A(10,11,17) 119.9696 calculate D2E/DX2 analytically ! ! A40 A(12,11,17) 116.2533 calculate D2E/DX2 analytically ! ! A41 A(11,12,13) 113.5578 calculate D2E/DX2 analytically ! ! A42 A(11,12,18) 110.0802 calculate D2E/DX2 analytically ! ! A43 A(11,12,21) 107.4615 calculate D2E/DX2 analytically ! ! A44 A(13,12,18) 109.9384 calculate D2E/DX2 analytically ! ! A45 A(13,12,21) 109.0855 calculate D2E/DX2 analytically ! ! A46 A(18,12,21) 106.4373 calculate D2E/DX2 analytically ! ! A47 A(8,13,12) 113.5611 calculate D2E/DX2 analytically ! ! A48 A(8,13,19) 107.4568 calculate D2E/DX2 analytically ! ! A49 A(8,13,20) 110.0823 calculate D2E/DX2 analytically ! ! A50 A(12,13,19) 109.0838 calculate D2E/DX2 analytically ! ! A51 A(12,13,20) 109.9381 calculate D2E/DX2 analytically ! ! A52 A(19,13,20) 106.4382 calculate D2E/DX2 analytically ! ! A53 A(7,16,10) 69.7492 calculate D2E/DX2 analytically ! ! A54 A(13,20,22) 99.9482 calculate D2E/DX2 analytically ! ! A55 A(5,22,20) 104.6151 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,3) -178.9464 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 0.5774 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,2) 178.9117 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -0.5912 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,16) -89.4527 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,6) -0.3405 calculate D2E/DX2 analytically ! ! D7 D(1,4,5,8) 111.6768 calculate D2E/DX2 analytically ! ! D8 D(1,4,5,22) -154.0154 calculate D2E/DX2 analytically ! ! D9 D(3,4,5,6) 179.0578 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,8) -68.9249 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,22) 25.383 calculate D2E/DX2 analytically ! ! D12 D(4,5,6,7) -0.0222 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,11) 106.7152 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,23) -151.7216 calculate D2E/DX2 analytically ! ! D15 D(8,5,6,7) -106.7972 calculate D2E/DX2 analytically ! ! D16 D(8,5,6,11) -0.0598 calculate D2E/DX2 analytically ! ! D17 D(8,5,6,23) 101.5034 calculate D2E/DX2 analytically ! ! D18 D(22,5,6,7) 151.7361 calculate D2E/DX2 analytically ! ! D19 D(22,5,6,11) -101.5265 calculate D2E/DX2 analytically ! ! D20 D(22,5,6,23) 0.0367 calculate D2E/DX2 analytically ! ! D21 D(4,5,8,9) -53.9942 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,13) -174.9367 calculate D2E/DX2 analytically ! ! D23 D(4,5,8,14) 67.6601 calculate D2E/DX2 analytically ! ! D24 D(6,5,8,9) 57.5792 calculate D2E/DX2 analytically ! ! D25 D(6,5,8,13) -63.3632 calculate D2E/DX2 analytically ! ! D26 D(6,5,8,14) 179.2335 calculate D2E/DX2 analytically ! ! D27 D(22,5,8,9) -174.7496 calculate D2E/DX2 analytically ! ! D28 D(22,5,8,13) 64.3079 calculate D2E/DX2 analytically ! ! D29 D(22,5,8,14) -53.0954 calculate D2E/DX2 analytically ! ! D30 D(4,5,22,20) -139.6958 calculate D2E/DX2 analytically ! ! D31 D(6,5,22,20) 71.9896 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,1) 0.3781 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) -178.9939 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,16) 92.8297 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,1) -111.6381 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,2) 68.9899 calculate D2E/DX2 analytically ! ! D37 D(23,6,7,1) 153.9975 calculate D2E/DX2 analytically ! ! D38 D(23,6,7,2) -25.3745 calculate D2E/DX2 analytically ! ! D39 D(23,6,7,16) -113.5509 calculate D2E/DX2 analytically ! ! D40 D(5,6,11,10) -57.4758 calculate D2E/DX2 analytically ! ! D41 D(5,6,11,12) 63.4621 calculate D2E/DX2 analytically ! ! D42 D(5,6,11,17) -179.1314 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,10) 54.0835 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,12) 175.0213 calculate D2E/DX2 analytically ! ! D45 D(7,6,11,17) -67.5721 calculate D2E/DX2 analytically ! ! D46 D(23,6,11,10) 174.8374 calculate D2E/DX2 analytically ! ! D47 D(23,6,11,12) -64.2248 calculate D2E/DX2 analytically ! ! D48 D(23,6,11,17) 53.1818 calculate D2E/DX2 analytically ! ! D49 D(1,7,16,10) 94.4269 calculate D2E/DX2 analytically ! ! D50 D(2,7,16,10) -149.3068 calculate D2E/DX2 analytically ! ! D51 D(6,7,16,10) -14.519 calculate D2E/DX2 analytically ! ! D52 D(5,8,9,10) -65.8721 calculate D2E/DX2 analytically ! ! D53 D(5,8,9,15) 104.4081 calculate D2E/DX2 analytically ! ! D54 D(13,8,9,10) 33.6675 calculate D2E/DX2 analytically ! ! D55 D(13,8,9,15) -156.0523 calculate D2E/DX2 analytically ! ! D56 D(14,8,9,10) -169.227 calculate D2E/DX2 analytically ! ! D57 D(14,8,9,15) 1.0532 calculate D2E/DX2 analytically ! ! D58 D(5,8,13,12) 68.4522 calculate D2E/DX2 analytically ! ! D59 D(5,8,13,19) -170.8146 calculate D2E/DX2 analytically ! ! D60 D(5,8,13,20) -55.2952 calculate D2E/DX2 analytically ! ! D61 D(9,8,13,12) -32.1702 calculate D2E/DX2 analytically ! ! D62 D(9,8,13,19) 88.5631 calculate D2E/DX2 analytically ! ! D63 D(9,8,13,20) -155.9175 calculate D2E/DX2 analytically ! ! D64 D(14,8,13,12) 169.9007 calculate D2E/DX2 analytically ! ! D65 D(14,8,13,19) -69.366 calculate D2E/DX2 analytically ! ! D66 D(14,8,13,20) 46.1534 calculate D2E/DX2 analytically ! ! D67 D(8,9,10,11) -0.0095 calculate D2E/DX2 analytically ! ! D68 D(8,9,10,16) 170.2939 calculate D2E/DX2 analytically ! ! D69 D(15,9,10,11) -170.3305 calculate D2E/DX2 analytically ! ! D70 D(15,9,10,16) -0.027 calculate D2E/DX2 analytically ! ! D71 D(9,10,11,6) 65.8969 calculate D2E/DX2 analytically ! ! D72 D(9,10,11,12) -33.6788 calculate D2E/DX2 analytically ! ! D73 D(9,10,11,17) 169.257 calculate D2E/DX2 analytically ! ! D74 D(16,10,11,6) -104.365 calculate D2E/DX2 analytically ! ! D75 D(16,10,11,12) 156.0594 calculate D2E/DX2 analytically ! ! D76 D(16,10,11,17) -1.0048 calculate D2E/DX2 analytically ! ! D77 D(9,10,16,7) -99.831 calculate D2E/DX2 analytically ! ! D78 D(11,10,16,7) 70.2262 calculate D2E/DX2 analytically ! ! D79 D(6,11,12,13) -68.4265 calculate D2E/DX2 analytically ! ! D80 D(6,11,12,18) 55.3172 calculate D2E/DX2 analytically ! ! D81 D(6,11,12,21) 170.8371 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,13) 32.2461 calculate D2E/DX2 analytically ! ! D83 D(10,11,12,18) 155.9898 calculate D2E/DX2 analytically ! ! D84 D(10,11,12,21) -88.4904 calculate D2E/DX2 analytically ! ! D85 D(17,11,12,13) -169.8661 calculate D2E/DX2 analytically ! ! D86 D(17,11,12,18) -46.1224 calculate D2E/DX2 analytically ! ! D87 D(17,11,12,21) 69.3974 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,8) -0.0518 calculate D2E/DX2 analytically ! ! D89 D(11,12,13,19) -119.8648 calculate D2E/DX2 analytically ! ! D90 D(11,12,13,20) 123.774 calculate D2E/DX2 analytically ! ! D91 D(18,12,13,8) -123.8726 calculate D2E/DX2 analytically ! ! D92 D(18,12,13,19) 116.3143 calculate D2E/DX2 analytically ! ! D93 D(18,12,13,20) -0.0468 calculate D2E/DX2 analytically ! ! D94 D(21,12,13,8) 119.7662 calculate D2E/DX2 analytically ! ! D95 D(21,12,13,19) -0.0469 calculate D2E/DX2 analytically ! ! D96 D(21,12,13,20) -116.408 calculate D2E/DX2 analytically ! ! D97 D(8,13,20,22) 33.7661 calculate D2E/DX2 analytically ! ! D98 D(12,13,20,22) -92.0623 calculate D2E/DX2 analytically ! ! D99 D(19,13,20,22) 149.9265 calculate D2E/DX2 analytically ! ! D100 D(13,20,22,5) 20.2285 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 8 0 -1.054722 -7.135336 0.524339 2 8 0 -3.145284 -6.967937 -0.247661 3 8 0 1.014056 -6.781347 1.292016 4 6 0 -0.043903 -6.262601 0.973553 5 6 0 -0.554719 -4.864438 0.928884 6 6 0 -1.874660 -4.923668 0.440866 7 6 0 -2.179592 -6.358474 0.183336 8 6 0 -0.660011 -4.432384 3.045620 9 6 0 -1.442817 -5.529614 3.397449 10 6 0 -2.751999 -5.589634 2.912948 11 6 0 -3.203478 -4.548861 2.104511 12 6 0 -2.719088 -3.159316 2.341838 13 6 0 -1.291850 -3.093980 2.869192 14 1 0 0.421652 -4.436711 3.258190 15 1 0 -0.997035 -6.399484 3.903415 16 1 0 -3.347444 -6.507444 3.033146 17 1 0 -4.159079 -4.646440 1.563647 18 1 0 -2.807399 -2.554362 1.400500 19 1 0 -1.293595 -2.586094 3.874276 20 1 0 -0.662537 -2.456875 2.192460 21 1 0 -3.411050 -2.683804 3.092299 22 1 0 0.136023 -4.024520 0.819809 23 1 0 -2.392111 -4.138044 -0.115536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.234827 0.000000 3 O 2.234834 4.439091 0.000000 4 C 1.408977 3.406967 1.220571 0.000000 5 C 2.360220 3.538360 2.503490 1.489224 0.000000 6 C 2.360242 2.503515 3.538376 2.329842 1.408514 7 C 1.408947 1.220559 3.406961 2.279211 2.329849 8 C 3.717339 4.842655 3.375686 2.832446 2.162944 9 C 3.314170 4.272469 3.469281 2.893009 2.706471 10 C 3.312914 3.470424 4.269751 3.398223 3.048025 11 C 3.715367 3.374615 4.840634 3.768141 2.915066 12 C 4.677836 4.625229 5.306374 4.319629 3.096509 13 C 4.678368 5.306367 4.626161 3.897561 2.728127 14 H 4.115362 5.605455 3.116745 2.961450 2.561623 15 H 3.458752 4.708455 3.318089 3.084038 3.376365 16 H 3.456145 3.319129 4.704173 3.900674 3.863509 17 H 4.112395 3.114155 5.602940 4.460365 3.666313 18 H 4.982455 4.723372 5.699359 4.644376 3.260895 19 H 5.654621 6.294415 5.439987 4.846919 3.796329 20 H 4.982413 5.698061 4.724704 4.043760 2.721141 21 H 5.653569 5.438727 6.293842 5.351126 4.194538 22 H 3.344003 4.535435 2.931556 2.250560 1.092925 23 H 3.343921 2.931385 4.535441 3.348722 2.234831 6 7 8 9 10 6 C 0.000000 7 C 1.489286 0.000000 8 C 2.915729 3.769830 0.000000 9 C 3.048777 3.400054 1.393012 0.000000 10 C 2.706368 2.893017 2.394419 1.397247 0.000000 11 C 2.161933 2.830893 2.714494 2.394472 1.393059 12 C 2.727580 3.896768 2.521073 2.891624 2.496737 13 C 3.095835 4.319586 1.490528 2.496830 2.891753 14 H 3.667081 4.462552 1.102360 2.165658 3.394183 15 H 3.864907 3.903731 2.172298 1.100635 2.171814 16 H 3.375997 3.083422 3.395339 2.171744 1.100626 17 H 2.560481 2.958832 3.805987 3.394246 2.165665 18 H 2.721123 4.043129 3.293123 3.834320 3.391673 19 H 4.194066 5.351530 2.120585 2.985622 3.474528 20 H 3.259201 4.643330 2.151866 3.391543 3.833945 21 H 3.795732 4.845797 3.260050 3.473570 2.985023 22 H 2.234930 3.348808 2.398804 3.376725 3.895059 23 H 1.092952 2.250510 3.616589 3.895983 3.377624 11 12 13 14 15 11 C 0.000000 12 C 1.490568 0.000000 13 C 2.521058 1.522950 0.000000 14 H 3.805932 3.512219 2.211410 0.000000 15 H 3.395475 3.987815 3.476045 2.506285 0.000000 16 H 2.172358 3.476018 3.987992 4.306351 2.508674 17 H 1.102374 2.211491 3.512204 4.888614 4.306530 18 H 2.151867 1.122446 2.178332 4.173848 4.932237 19 H 3.260702 2.170018 1.126119 2.597386 3.825014 20 H 3.292495 2.178334 1.122455 2.496196 4.310850 21 H 2.120671 1.126106 2.170030 4.217796 4.504625 22 H 3.616305 3.349150 2.665464 2.489414 4.053751 23 H 2.399102 2.665241 3.348020 4.403236 4.817916 16 17 18 19 20 16 H 0.000000 17 H 2.506295 0.000000 18 H 4.310921 2.496086 0.000000 19 H 4.505860 4.218415 2.900375 0.000000 20 H 4.931794 4.173177 2.288479 1.800954 0.000000 21 H 3.824626 2.597742 1.800926 2.259348 2.900954 22 H 4.816463 4.403178 3.341002 3.666421 2.231452 23 H 4.054740 2.490039 2.231339 4.419715 3.338353 21 22 23 21 H 0.000000 22 H 4.420798 0.000000 23 H 3.666504 2.698003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.154866 -0.000479 0.219310 2 8 0 -1.951179 2.219146 0.057346 3 8 0 -1.949643 -2.219945 0.057032 4 6 0 -1.466965 -1.139817 -0.243202 5 6 0 -0.277336 -0.704002 -1.025912 6 6 0 -0.277498 0.704512 -1.025366 7 6 0 -1.467598 1.139393 -0.242735 8 6 0 1.305187 -1.357232 0.295921 9 6 0 0.847629 -0.699907 1.435678 10 6 0 0.846212 0.697340 1.436676 11 6 0 1.302636 1.357261 0.297906 12 6 0 2.401358 0.763111 -0.515474 13 6 0 2.402345 -0.759838 -0.517121 14 1 0 1.156174 -2.444319 0.189925 15 1 0 0.351369 -1.256753 2.245027 16 1 0 0.348417 1.251919 2.246626 17 1 0 1.151830 2.444292 0.193753 18 1 0 2.351782 1.146984 -1.569072 19 1 0 3.377544 -1.127853 -0.090863 20 1 0 2.352403 -1.141493 -1.571516 21 1 0 3.375710 1.131492 -0.087632 22 1 0 0.142591 -1.348486 -1.802305 23 1 0 0.141860 1.349517 -1.801673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578302 0.8577920 0.6507768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6014742952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\QST2 ENDO.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) = -0.515045986206E-01 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.25D-05 Max=6.31D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.33D-09 Max=6.66D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.95 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 -- -1.55274 -1.45888 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18302 -0.96999 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64365 -0.62922 -0.60029 -0.58561 -0.57164 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54052 -0.52976 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44568 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03571 -0.02015 0.02873 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258657 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.265232 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265237 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206701 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678922 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.083346 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150313 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083508 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140028 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861310 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847304 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847311 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861290 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909913 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900602 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909903 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.900624 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826717 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826742 Mulliken charges: 1 1 O -0.258657 2 O -0.265232 3 O -0.265237 4 C 0.321129 5 C -0.207059 6 C -0.206701 7 C 0.321078 8 C -0.083346 9 C -0.150351 10 C -0.150313 11 C -0.083508 12 C -0.140028 13 C -0.140060 14 H 0.138690 15 H 0.152696 16 H 0.152689 17 H 0.138710 18 H 0.090087 19 H 0.099398 20 H 0.090097 21 H 0.099376 22 H 0.173283 23 H 0.173258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258657 2 O -0.265232 3 O -0.265237 4 C 0.321129 5 C -0.033776 6 C -0.033443 7 C 0.321078 8 C 0.055344 9 C 0.002345 10 C 0.002376 11 C 0.055202 12 C 0.049435 13 C 0.049435 APT charges: 1 1 O -0.809811 2 O -0.711160 3 O -0.711097 4 C 1.115260 5 C -0.151127 6 C -0.150150 7 C 1.115106 8 C -0.066019 9 C -0.189287 10 C -0.188666 11 C -0.067062 12 C -0.041774 13 C -0.042059 14 H 0.098087 15 H 0.147431 16 H 0.147419 17 H 0.098219 18 H 0.036063 19 H 0.050539 20 H 0.036079 21 H 0.050485 22 H 0.116782 23 H 0.116739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.809811 2 O -0.711160 3 O -0.711097 4 C 1.115260 5 C -0.034345 6 C -0.033411 7 C 1.115106 8 C 0.032068 9 C -0.041856 10 C -0.041246 11 C 0.031158 12 C 0.044775 13 C 0.044559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8585 Y= 0.0014 Z= -1.9263 Tot= 6.1671 N-N= 4.686014742952D+02 E-N=-8.394067194542D+02 KE=-4.711660093015D+01 Exact polarizability: 98.610 -0.030 121.605 0.854 0.006 82.621 Approx polarizability: 66.339 -0.037 116.034 0.821 0.010 72.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.2847 -1.3122 -0.6223 -0.2178 -0.0104 1.2476 Low frequencies --- 2.7032 62.4504 111.7104 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5252178 23.5543098 8.9922069 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.2847 62.4503 111.7104 Red. masses -- 6.7006 4.3330 6.8024 Frc consts -- 2.5665 0.0100 0.0500 IR Inten -- 71.6280 1.5305 3.4418 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 2 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 0.20 0.01 0.15 3 8 -0.01 0.00 0.00 0.03 -0.05 -0.19 0.21 -0.01 0.15 4 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 5 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 6 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 7 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 8 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 9 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 10 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 11 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 12 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 13 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 14 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 15 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 16 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.37 0.00 -0.17 17 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.11 0.00 -0.07 18 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 19 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 20 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.07 0.00 0.06 21 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 22 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 0.00 -0.18 23 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 4 5 6 A A A Frequencies -- 113.5450 166.3778 188.0794 Red. masses -- 7.1811 15.5159 2.2280 Frc consts -- 0.0545 0.2531 0.0464 IR Inten -- 0.2351 0.9889 0.4158 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 2 8 -0.32 0.02 -0.16 -0.21 -0.01 -0.36 0.01 0.04 0.01 3 8 0.31 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 4 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 5 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 6 6 -0.02 0.18 0.06 0.00 0.00 -0.02 -0.01 0.02 0.00 7 6 -0.12 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 8 6 -0.11 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 9 6 -0.07 -0.08 -0.03 -0.05 0.00 -0.01 0.02 -0.08 0.00 10 6 0.08 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 11 6 0.12 -0.07 0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 12 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 14 1 -0.23 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 15 1 -0.14 -0.07 -0.07 -0.07 0.00 -0.03 0.00 -0.09 -0.02 16 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 17 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 18 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 19 1 -0.07 -0.16 0.11 -0.01 0.00 0.04 0.11 0.24 0.37 20 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 21 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 22 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 23 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 7 8 9 A A A Frequencies -- 221.8365 241.4656 340.3403 Red. masses -- 4.0737 3.2160 3.0447 Frc consts -- 0.1181 0.1105 0.2078 IR Inten -- 4.7016 0.6210 0.4203 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 2 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 3 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 4 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 5 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 6 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 7 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 8 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 9 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 10 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 11 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 12 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 13 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 14 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 15 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 16 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 -0.01 -0.14 17 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 18 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 19 1 0.15 -0.01 0.21 0.08 -0.13 -0.35 0.03 0.00 -0.33 20 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 21 1 0.15 0.01 0.22 -0.08 -0.13 0.35 0.03 0.00 -0.34 22 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 23 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 10 11 12 A A A Frequencies -- 392.2941 447.4922 492.3534 Red. masses -- 10.8237 7.7087 2.1131 Frc consts -- 0.9814 0.9095 0.3018 IR Inten -- 18.5049 0.2261 0.3124 Atom AN X Y Z X Y Z X Y Z 1 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 2 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 3 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 4 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 5 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 6 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 7 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 8 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 9 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 10 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 11 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 12 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 14 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 15 1 0.07 0.00 0.00 0.10 -0.06 0.02 0.53 -0.06 0.26 16 1 0.07 0.00 0.00 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 17 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 18 1 0.18 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 19 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 20 1 0.18 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 21 1 -0.01 0.00 0.19 0.02 -0.08 0.01 0.09 -0.01 -0.19 22 1 -0.20 -0.01 0.11 0.08 -0.19 0.37 -0.03 0.05 -0.07 23 1 -0.20 0.01 0.11 -0.08 -0.19 -0.37 0.03 0.05 0.07 13 14 15 A A A Frequencies -- 549.6976 583.2036 600.5905 Red. masses -- 6.4149 5.5399 5.4340 Frc consts -- 1.1420 1.1102 1.1549 IR Inten -- 11.8787 0.8350 0.7995 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 2 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 3 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 4 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 5 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 6 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 7 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 8 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 9 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 10 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 11 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 12 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 13 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 14 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 15 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.00 16 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 17 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 18 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 19 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 20 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 21 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 22 1 -0.31 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 23 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8416 698.3847 732.4827 Red. masses -- 7.2758 12.1275 5.9061 Frc consts -- 1.9697 3.4851 1.8670 IR Inten -- 6.6008 1.4209 5.9318 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.18 0.32 0.00 -0.26 0.00 -0.02 0.00 2 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 3 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 4 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 5 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 6 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 7 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 8 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 9 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 10 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 12 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 13 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 14 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 15 1 -0.02 -0.06 0.00 -0.02 -0.01 0.00 0.02 0.01 0.01 16 1 -0.02 0.06 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 17 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 18 1 0.03 0.04 0.00 0.01 0.01 0.00 0.02 -0.03 -0.03 19 1 -0.02 -0.01 0.04 0.00 0.00 0.01 0.02 0.02 0.01 20 1 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.03 21 1 -0.02 0.01 0.04 0.00 0.00 0.01 -0.02 0.02 -0.01 22 1 -0.31 -0.09 -0.14 0.01 0.25 -0.14 -0.41 0.19 -0.20 23 1 -0.31 0.09 -0.14 0.01 -0.25 -0.14 0.41 0.19 0.20 19 20 21 A A A Frequencies -- 773.2870 800.3839 801.7914 Red. masses -- 6.3605 1.2580 1.1392 Frc consts -- 2.2409 0.4748 0.4315 IR Inten -- 2.2881 0.8269 62.6911 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 6 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 7 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 9 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 10 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 11 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 13 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 14 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 15 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 -0.41 0.06 -0.22 16 1 0.04 -0.03 0.01 0.12 -0.02 0.06 -0.40 -0.06 -0.22 17 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.07 -0.01 19 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.11 20 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.07 -0.01 21 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.11 22 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 23 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 22 23 24 A A A Frequencies -- 879.6548 895.9161 974.0504 Red. masses -- 1.5247 1.1396 1.5994 Frc consts -- 0.6951 0.5389 0.8940 IR Inten -- 1.6569 15.7167 0.1964 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 2 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 5 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 6 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 7 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 8 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 9 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 10 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 11 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 14 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.31 -0.01 -0.14 15 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 16 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 17 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 18 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 19 1 -0.15 0.02 0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 20 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 21 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 22 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 23 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 25 26 27 A A A Frequencies -- 980.8186 982.9316 995.1839 Red. masses -- 1.3120 1.4259 1.8964 Frc consts -- 0.7436 0.8117 1.1066 IR Inten -- 1.7884 6.1669 0.0662 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 5 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 6 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 7 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 8 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 9 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 10 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 11 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 12 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 13 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 14 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 15 1 -0.18 0.00 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 16 1 -0.19 -0.01 -0.15 0.49 0.03 0.26 0.10 -0.08 -0.02 17 1 0.38 0.05 0.23 -0.19 -0.03 -0.14 -0.26 0.06 -0.14 18 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 19 1 -0.07 -0.16 -0.01 -0.04 -0.02 0.06 -0.11 -0.13 0.14 20 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 21 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.12 -0.13 -0.14 22 1 0.25 -0.18 0.27 -0.21 0.11 -0.21 0.33 -0.15 0.31 23 1 0.24 0.18 0.26 0.22 0.11 0.22 -0.34 -0.15 -0.32 28 29 30 A A A Frequencies -- 1058.7424 1060.4206 1071.4382 Red. masses -- 2.1784 1.6531 1.9820 Frc consts -- 1.4387 1.0952 1.3406 IR Inten -- 1.7654 2.3449 7.1399 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 0.16 0.00 2 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 3 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 4 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 5 6 0.03 -0.01 -0.05 -0.05 0.02 0.00 0.06 -0.03 -0.09 6 6 0.03 0.02 -0.05 0.04 0.02 0.01 -0.06 -0.03 0.09 7 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 8 6 -0.07 -0.07 0.02 -0.04 0.05 -0.04 -0.04 -0.01 -0.02 9 6 -0.01 0.02 0.02 0.05 -0.01 -0.04 0.02 0.00 0.00 10 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 11 6 -0.07 0.07 0.02 0.04 0.04 0.04 0.04 -0.01 0.02 12 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 0.03 0.00 0.04 14 1 -0.25 -0.09 0.45 0.22 -0.01 0.07 0.04 -0.03 0.04 15 1 -0.08 0.16 0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 16 1 -0.09 -0.16 0.08 -0.03 -0.20 0.17 0.03 0.02 0.02 17 1 -0.26 0.09 0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 18 1 0.09 0.17 -0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 19 1 0.08 -0.17 -0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 20 1 0.07 -0.18 -0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 21 1 0.07 0.16 -0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 22 1 0.05 -0.20 0.11 0.05 -0.19 0.22 0.56 0.30 -0.08 23 1 0.04 0.19 0.11 -0.05 -0.19 -0.23 -0.56 0.30 0.08 31 32 33 A A A Frequencies -- 1094.0215 1099.5312 1099.6746 Red. masses -- 1.6090 2.3106 1.7802 Frc consts -- 1.1347 1.6458 1.2684 IR Inten -- 5.1741 7.7777 13.9582 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 0.06 0.00 2 8 0.02 -0.06 -0.02 0.04 -0.06 -0.02 0.00 -0.02 0.00 3 8 0.02 0.06 -0.02 0.04 0.06 -0.02 0.00 -0.02 0.00 4 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 5 6 -0.11 0.03 0.07 -0.12 -0.01 0.10 0.04 -0.02 0.01 6 6 -0.11 -0.03 0.07 -0.12 0.01 0.10 -0.04 -0.02 -0.01 7 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 8 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 12 6 0.03 0.03 -0.02 0.01 0.02 0.00 0.10 -0.01 -0.02 13 6 0.03 -0.03 -0.02 0.01 -0.02 -0.01 -0.10 -0.01 0.02 14 1 0.03 -0.03 0.16 -0.03 0.00 0.05 -0.05 0.11 -0.16 15 1 -0.03 0.03 0.01 0.00 0.02 0.01 0.14 -0.34 -0.19 16 1 -0.02 -0.03 0.01 0.01 -0.01 0.00 -0.14 -0.34 0.19 17 1 0.03 0.03 0.16 -0.03 0.00 0.05 0.05 0.11 0.16 18 1 0.06 -0.05 -0.05 -0.01 0.04 0.01 0.08 -0.25 -0.10 19 1 -0.05 -0.19 0.01 -0.01 -0.02 0.03 -0.23 -0.18 0.23 20 1 0.06 0.05 -0.05 -0.01 -0.03 0.00 -0.08 -0.25 0.10 21 1 -0.06 0.19 0.01 -0.01 0.03 0.04 0.23 -0.18 -0.22 22 1 0.27 0.55 -0.16 -0.43 -0.43 0.28 -0.02 0.12 -0.14 23 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 0.01 0.13 0.14 34 35 36 A A A Frequencies -- 1165.4983 1170.7593 1182.0204 Red. masses -- 1.2128 1.1503 1.2226 Frc consts -- 0.9707 0.9290 1.0064 IR Inten -- 1.6781 1.5528 0.7504 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.04 -0.02 0.02 0.00 0.00 0.05 0.04 0.01 9 6 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 10 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 11 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 12 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 13 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 14 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 15 1 0.03 0.01 -0.05 -0.01 0.06 0.02 0.13 -0.38 -0.25 16 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 17 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 18 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 19 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 20 1 -0.26 -0.35 0.18 0.05 0.41 -0.09 0.00 0.11 -0.03 21 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 22 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 23 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5573 1204.1295 1208.9415 Red. masses -- 1.4134 1.1504 3.0616 Frc consts -- 1.2022 0.9827 2.6363 IR Inten -- 1.1191 33.3501 233.7382 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 3 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 4 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 5 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 6 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 7 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 8 6 0.03 0.08 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 9 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 10 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 11 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 12 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 13 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 14 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 15 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 16 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.15 0.08 17 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 18 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 19 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 20 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 21 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 22 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 23 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 40 41 42 A A A Frequencies -- 1240.4568 1306.4894 1335.6918 Red. masses -- 1.1164 2.8460 1.3215 Frc consts -- 1.0121 2.8622 1.3891 IR Inten -- 2.6872 10.9325 0.0572 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.08 0.04 0.05 -0.01 0.00 0.00 5 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 0.01 0.01 -0.01 6 6 -0.02 0.01 0.00 -0.19 0.08 0.16 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.08 0.04 -0.05 0.01 0.00 0.00 8 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 -0.02 0.06 9 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.04 10 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 0.06 -0.04 11 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 -0.02 -0.06 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 13 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 14 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 0.21 -0.02 -0.30 15 1 -0.02 0.04 0.03 -0.01 0.08 0.04 0.07 -0.39 -0.22 16 1 -0.02 -0.04 0.04 0.01 0.08 -0.04 -0.07 -0.39 0.22 17 1 -0.17 0.01 0.20 0.05 0.01 -0.02 -0.21 -0.02 0.30 18 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 -0.15 0.22 0.10 19 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 0.11 0.21 -0.07 20 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 0.15 0.22 -0.10 21 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 -0.11 0.21 0.07 22 1 0.03 0.00 0.02 -0.23 -0.56 0.17 -0.03 -0.04 0.01 23 1 0.03 0.00 0.02 0.23 -0.56 -0.17 0.03 -0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4637 1391.4755 1403.8807 Red. masses -- 1.2577 4.3941 1.4323 Frc consts -- 1.4348 5.0127 1.6632 IR Inten -- 29.9537 180.3000 10.5865 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.00 0.03 0.19 0.00 -0.13 0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 4 6 0.05 -0.03 -0.03 -0.24 0.15 0.16 -0.02 0.01 0.01 5 6 -0.02 -0.01 0.01 0.08 0.02 -0.06 0.00 0.00 -0.01 6 6 -0.01 0.00 0.01 0.08 -0.02 -0.06 0.00 0.00 -0.01 7 6 0.05 0.03 -0.04 -0.23 -0.15 0.16 -0.02 -0.01 0.01 8 6 0.01 0.01 -0.01 0.00 0.02 0.00 -0.02 -0.04 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.02 10 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.02 0.02 11 6 -0.01 0.02 0.00 -0.01 0.00 0.01 -0.02 0.04 0.00 12 6 -0.03 -0.05 0.02 -0.04 -0.04 0.02 0.08 -0.08 -0.06 13 6 0.03 -0.05 -0.02 0.01 -0.04 -0.01 0.08 0.08 -0.05 14 1 0.01 0.01 -0.01 0.03 0.02 -0.02 -0.10 -0.04 0.10 15 1 -0.01 0.04 0.03 -0.01 0.04 0.01 -0.01 -0.04 0.00 16 1 0.01 0.04 -0.02 0.00 0.02 -0.03 -0.01 0.04 0.00 17 1 -0.02 0.02 0.01 0.01 0.00 0.00 -0.10 0.04 0.10 18 1 0.41 0.23 0.08 0.42 0.21 0.07 -0.48 -0.12 -0.03 19 1 -0.07 0.26 0.43 -0.03 0.13 0.20 -0.11 0.17 0.41 20 1 -0.45 0.24 -0.09 -0.21 0.13 -0.05 -0.48 0.12 -0.03 21 1 0.06 0.24 -0.39 0.06 0.24 -0.39 -0.11 -0.17 0.42 22 1 0.00 -0.02 0.03 0.18 0.18 -0.12 0.04 0.02 0.00 23 1 -0.06 0.05 0.02 0.13 -0.16 -0.13 0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2868 1441.3920 1480.0274 Red. masses -- 2.1042 2.3161 5.6575 Frc consts -- 2.4588 2.8351 7.3016 IR Inten -- 1.5151 3.1168 98.1534 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 8 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 9 6 0.00 0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 10 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.07 11 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 12 6 -0.03 0.21 0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 14 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 15 1 0.00 0.07 0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 16 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 17 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 18 1 -0.21 -0.38 -0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 19 1 0.05 0.34 0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 -0.21 0.37 -0.16 -0.26 -0.36 0.10 0.08 0.10 -0.04 21 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 22 1 0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 23 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 49 50 51 A A A Frequencies -- 1544.9569 1672.4856 1695.4244 Red. masses -- 4.5383 9.5406 8.4339 Frc consts -- 6.3823 15.7235 14.2836 IR Inten -- 2.8102 13.5749 18.2380 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 9 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 10 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 11 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.14 -0.34 12 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 13 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 14 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 15 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 16 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 17 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 18 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 19 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 20 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 21 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 22 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 23 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3452 2175.7830 2985.5188 Red. masses -- 13.1579 12.8777 1.0862 Frc consts -- 34.1667 35.9186 5.7042 IR Inten -- 616.9306 199.9957 0.5071 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 8 -0.15 0.34 0.10 -0.14 0.31 0.09 0.00 0.00 0.00 3 8 0.15 0.34 -0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 4 6 -0.27 -0.49 0.17 0.24 0.53 -0.15 0.00 0.00 0.00 5 6 0.03 0.04 -0.03 -0.06 0.01 0.04 0.00 0.00 0.00 6 6 -0.03 0.04 0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 7 6 0.27 -0.49 -0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 22 1 0.00 -0.02 0.03 -0.02 0.07 0.03 0.00 0.00 0.00 23 1 0.00 -0.02 -0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0435 3078.2968 3079.1946 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8564 5.8767 IR Inten -- 11.2826 6.3392 2.0366 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 13 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.14 0.36 0.04 -0.18 0.53 0.04 -0.19 0.56 19 1 0.51 -0.20 0.21 -0.35 0.12 -0.17 0.35 -0.12 0.17 20 1 0.00 0.14 0.36 0.04 0.20 0.57 -0.04 -0.18 -0.51 21 1 0.51 0.20 0.21 -0.32 -0.11 -0.16 -0.38 -0.13 -0.18 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4520 3165.4221 3179.5221 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6369 10.5293 45.9730 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 0.01 0.00 9 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 10 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 11 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.65 0.07 0.10 0.69 0.07 -0.02 -0.16 -0.02 15 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 -0.31 -0.35 0.51 16 1 0.07 -0.08 -0.12 -0.08 0.09 0.13 0.31 -0.34 -0.51 17 1 -0.10 0.70 -0.07 0.09 -0.65 0.07 0.02 -0.15 0.02 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8929 3220.0896 3226.8993 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6015 6.6715 IR Inten -- 73.8674 52.8243 86.1912 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 15 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 16 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.02 -0.02 0.27 -0.41 -0.49 -0.28 0.42 0.50 23 1 0.01 0.02 -0.02 -0.28 -0.42 0.50 -0.27 -0.41 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.805142103.937992773.21094 X 0.99984 0.00003 -0.01763 Y -0.00003 1.00000 -0.00002 Z 0.01763 0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04117 0.03123 Rotational constants (GHZ): 1.25783 0.85779 0.65078 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.1 (Joules/Mol) 116.08893 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.85 160.73 163.37 239.38 270.60 (Kelvin) 319.17 347.41 489.67 564.42 643.84 708.39 790.89 839.10 864.11 975.26 1004.82 1053.88 1112.59 1151.57 1153.60 1265.63 1289.02 1401.44 1411.18 1414.22 1431.85 1523.29 1525.71 1541.56 1574.05 1581.98 1582.18 1676.89 1684.46 1700.66 1728.77 1732.47 1739.39 1784.74 1879.74 1921.76 2002.00 2002.02 2019.87 2026.21 2073.84 2129.43 2222.85 2406.33 2439.33 3020.49 3130.46 4295.49 4327.90 4428.98 4430.27 4552.93 4554.33 4574.62 4589.54 4632.98 4642.78 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.705 33.483 27.561 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339975D-68 -68.468553 -157.654670 Total V=0 0.421816D+17 16.625123 38.280761 Vib (Bot) 0.351464D-82 -82.454120 -189.857626 Vib (Bot) 1 0.330571D+01 0.519265 1.195651 Vib (Bot) 2 0.183275D+01 0.263102 0.605815 Vib (Bot) 3 0.180241D+01 0.255855 0.589127 Vib (Bot) 4 0.121267D+01 0.083744 0.192827 Vib (Bot) 5 0.106487D+01 0.027295 0.062850 Vib (Bot) 6 0.890976D+00 -0.050134 -0.115438 Vib (Bot) 7 0.811501D+00 -0.090711 -0.208869 Vib (Bot) 8 0.545469D+00 -0.263230 -0.606109 Vib (Bot) 9 0.456892D+00 -0.340187 -0.783309 Vib (Bot) 10 0.383997D+00 -0.415672 -0.957120 Vib (Bot) 11 0.336070D+00 -0.473570 -1.090436 Vib (Bot) 12 0.285572D+00 -0.544285 -1.253262 Vib (Bot) 13 0.260446D+00 -0.584283 -1.345360 Vib (Bot) 14 0.248471D+00 -0.604725 -1.392431 Vib (V=0) 0.436070D+03 2.639557 6.077804 Vib (V=0) 1 0.384331D+01 0.584705 1.346334 Vib (V=0) 2 0.239973D+01 0.380162 0.875355 Vib (V=0) 3 0.237048D+01 0.374836 0.863093 Vib (V=0) 4 0.181171D+01 0.258088 0.594269 Vib (V=0) 5 0.167641D+01 0.224380 0.516655 Vib (V=0) 6 0.152168D+01 0.182324 0.419817 Vib (V=0) 7 0.145317D+01 0.162317 0.373748 Vib (V=0) 8 0.123996D+01 0.093407 0.215077 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113044D+01 0.053247 0.122606 Vib (V=0) 11 0.110245D+01 0.042358 0.097533 Vib (V=0) 12 0.107580D+01 0.031733 0.073069 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105833D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103574D+07 6.015251 13.850627 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000012398 0.000018854 -0.000020780 2 8 -0.000024736 -0.000006728 0.000032273 3 8 -0.000016046 0.000003702 0.000011558 4 6 0.000003023 0.000012548 0.000021214 5 6 -0.000033968 0.000009403 0.000000287 6 6 0.000064136 -0.000031675 -0.000019472 7 6 0.000024841 0.000027476 -0.000012366 8 6 -0.000003286 -0.000005588 0.000024106 9 6 0.000018385 0.000004158 -0.000015883 10 6 -0.000003194 -0.000006832 -0.000026605 11 6 -0.000035281 0.000014007 0.000041994 12 6 -0.000002436 -0.000009074 -0.000021874 13 6 0.000007096 -0.000001669 -0.000009763 14 1 0.000003611 -0.000007388 -0.000013193 15 1 -0.000001158 0.000001896 -0.000000891 16 1 -0.000015941 0.000007137 0.000012747 17 1 0.000005450 -0.000000650 -0.000007085 18 1 -0.000007278 -0.000000633 0.000006920 19 1 -0.000005781 -0.000003784 -0.000003714 20 1 0.000002231 -0.000005642 0.000013243 21 1 0.000003735 -0.000007258 0.000006205 22 1 0.000000876 -0.000008970 -0.000025248 23 1 0.000003323 -0.000003287 0.000006325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064136 RMS 0.000016980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029930 RMS 0.000007145 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 --- -0.06050 0.00104 0.00286 0.00445 0.00732 Eigenvalues --- 0.00758 0.00938 0.01055 0.01221 0.01551 Eigenvalues --- 0.01685 0.01873 0.01945 0.02251 0.02301 Eigenvalues --- 0.02719 0.02919 0.03173 0.03392 0.03424 Eigenvalues --- 0.03632 0.03769 0.03799 0.03946 0.04027 Eigenvalues --- 0.04851 0.05031 0.05273 0.05795 0.06332 Eigenvalues --- 0.07825 0.08526 0.08734 0.10126 0.11036 Eigenvalues --- 0.11985 0.12474 0.14926 0.15658 0.21879 Eigenvalues --- 0.28481 0.29084 0.29942 0.31176 0.31652 Eigenvalues --- 0.32473 0.32985 0.34394 0.35195 0.35277 Eigenvalues --- 0.35808 0.37004 0.37244 0.37782 0.38014 Eigenvalues --- 0.39461 0.42071 0.47801 0.51223 0.57862 Eigenvalues --- 0.66127 1.17263 1.18203 Eigenvectors required to have negative eigenvalues: R7 R10 D18 R6 D72 1 -0.53353 -0.53149 -0.14152 0.13686 -0.13276 D75 D61 D55 R13 R18 1 -0.12862 -0.12364 0.12263 0.12083 0.12037 Angle between quadratic step and forces= 59.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074357 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R2 2.66252 -0.00001 0.00000 0.00003 0.00003 2.66255 R3 2.30652 0.00001 0.00000 0.00002 0.00002 2.30654 R4 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R5 2.81423 -0.00002 0.00000 0.00001 0.00001 2.81424 R6 2.66171 -0.00003 0.00000 -0.00005 -0.00005 2.66166 R7 4.08737 -0.00001 0.00000 -0.00105 -0.00105 4.08632 R8 2.06533 -0.00001 0.00000 0.00001 0.00001 2.06534 R9 2.81434 -0.00003 0.00000 -0.00011 -0.00011 2.81424 R10 4.08546 0.00003 0.00000 0.00086 0.00086 4.08632 R11 2.06538 -0.00001 0.00000 -0.00004 -0.00004 2.06534 R12 5.82682 0.00000 0.00000 -0.00061 -0.00061 5.82622 R13 2.63241 -0.00001 0.00000 0.00008 0.00008 2.63249 R14 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R15 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R16 2.64042 0.00001 0.00000 -0.00001 -0.00001 2.64040 R17 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R18 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R19 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R20 2.81676 -0.00002 0.00000 -0.00007 -0.00007 2.81670 R21 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08317 R22 2.87796 0.00000 0.00000 0.00003 0.00003 2.87799 R23 2.12112 -0.00001 0.00000 -0.00003 -0.00003 2.12109 R24 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R25 2.12806 -0.00001 0.00000 0.00000 0.00000 2.12805 R26 2.12113 -0.00001 0.00000 -0.00005 -0.00005 2.12109 R27 4.21683 0.00000 0.00000 0.00092 0.00092 4.21775 A1 1.88431 0.00000 0.00000 0.00003 0.00003 1.88433 A2 2.02837 0.00000 0.00000 0.00003 0.00003 2.02839 A3 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A4 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A5 1.86748 0.00001 0.00000 0.00000 0.00000 1.86748 A6 1.74658 -0.00002 0.00000 -0.00087 -0.00087 1.74572 A7 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A8 1.87744 0.00000 0.00000 0.00014 0.00014 1.87757 A9 2.20186 0.00000 0.00000 -0.00016 -0.00016 2.20170 A10 1.54572 0.00001 0.00000 0.00100 0.00100 1.54671 A11 1.86743 0.00001 0.00000 0.00005 0.00005 1.86748 A12 1.87767 0.00000 0.00000 -0.00010 -0.00010 1.87757 A13 2.20164 0.00000 0.00000 0.00006 0.00006 2.20170 A14 1.74593 -0.00001 0.00000 -0.00022 -0.00022 1.74572 A15 2.10313 0.00000 0.00000 0.00016 0.00016 2.10329 A16 1.54692 0.00000 0.00000 -0.00021 -0.00021 1.54671 A17 2.02841 0.00001 0.00000 -0.00002 -0.00002 2.02839 A18 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A19 1.62288 0.00000 0.00000 0.00108 0.00108 1.62396 A20 2.35198 0.00000 0.00000 0.00005 0.00005 2.35203 A21 1.57337 -0.00002 0.00000 -0.00183 -0.00183 1.57154 A22 1.53506 0.00001 0.00000 0.00047 0.00047 1.53554 A23 1.68825 0.00000 0.00000 0.00036 0.00036 1.68861 A24 1.65506 0.00000 0.00000 0.00014 0.00014 1.65520 A25 1.71142 -0.00001 0.00000 -0.00033 -0.00033 1.71109 A26 2.09319 0.00000 0.00000 -0.00017 -0.00017 2.09302 A27 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A28 2.02895 0.00000 0.00000 0.00012 0.00012 2.02907 A29 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A30 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A31 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A32 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A33 2.10002 0.00000 0.00000 0.00011 0.00011 2.10013 A34 2.10721 0.00000 0.00000 -0.00005 -0.00005 2.10716 A35 1.68892 0.00000 0.00000 -0.00031 -0.00031 1.68861 A36 1.65530 -0.00001 0.00000 -0.00009 -0.00009 1.65520 A37 1.71117 0.00001 0.00000 -0.00007 -0.00007 1.71110 A38 2.09296 0.00000 0.00000 0.00006 0.00006 2.09303 A39 2.09386 0.00000 0.00000 0.00005 0.00005 2.09392 A40 2.02900 0.00000 0.00000 0.00007 0.00007 2.02907 A41 1.98196 0.00000 0.00000 0.00004 0.00004 1.98199 A42 1.92126 0.00000 0.00000 0.00004 0.00004 1.92130 A43 1.87556 0.00000 0.00000 -0.00010 -0.00009 1.87546 A44 1.91879 0.00000 0.00000 0.00011 0.00011 1.91890 A45 1.90390 0.00000 0.00000 -0.00013 -0.00013 1.90377 A46 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A47 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A48 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A49 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A50 1.90387 0.00000 0.00000 -0.00010 -0.00010 1.90377 A51 1.91878 0.00000 0.00000 0.00012 0.00012 1.91890 A52 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A53 1.21735 -0.00001 0.00000 -0.00046 -0.00046 1.21690 A54 1.74442 0.00000 0.00000 -0.00014 -0.00014 1.74428 A55 1.82588 -0.00001 0.00000 -0.00036 -0.00036 1.82552 D1 -3.12320 -0.00001 0.00000 -0.00114 -0.00114 -3.12435 D2 0.01008 -0.00001 0.00000 -0.00087 -0.00087 0.00921 D3 3.12260 0.00002 0.00000 0.00175 0.00175 3.12435 D4 -0.01032 0.00001 0.00000 0.00111 0.00111 -0.00921 D5 -1.56124 0.00000 0.00000 0.00024 0.00024 -1.56100 D6 -0.00594 0.00001 0.00000 0.00028 0.00028 -0.00566 D7 1.94913 0.00001 0.00000 0.00008 0.00008 1.94921 D8 -2.68808 0.00000 0.00000 0.00073 0.00073 -2.68735 D9 3.12515 0.00001 0.00000 0.00063 0.00063 3.12578 D10 -1.20297 0.00001 0.00000 0.00043 0.00043 -1.20254 D11 0.44302 0.00000 0.00000 0.00107 0.00107 0.44409 D12 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D13 1.86253 -0.00001 0.00000 0.00012 0.00012 1.86265 D14 -2.64804 -0.00001 0.00000 -0.00021 -0.00021 -2.64825 D15 -1.86396 0.00001 0.00000 0.00131 0.00131 -1.86265 D16 -0.00104 0.00000 0.00000 0.00105 0.00105 0.00000 D17 1.77157 0.00001 0.00000 0.00071 0.00071 1.77228 D18 2.64829 0.00000 0.00000 -0.00005 -0.00005 2.64825 D19 -1.77197 -0.00001 0.00000 -0.00031 -0.00031 -1.77228 D20 0.00064 -0.00001 0.00000 -0.00064 -0.00064 0.00000 D21 -0.94238 0.00000 0.00000 -0.00061 -0.00061 -0.94299 D22 -3.05322 0.00000 0.00000 -0.00052 -0.00052 -3.05374 D23 1.18089 0.00000 0.00000 -0.00062 -0.00062 1.18027 D24 1.00495 0.00000 0.00000 -0.00093 -0.00093 1.00402 D25 -1.10590 0.00000 0.00000 -0.00084 -0.00084 -1.10674 D26 3.12822 0.00000 0.00000 -0.00094 -0.00094 3.12728 D27 -3.04996 0.00000 0.00000 -0.00069 -0.00069 -3.05065 D28 1.12238 0.00000 0.00000 -0.00060 -0.00060 1.12178 D29 -0.92669 0.00000 0.00000 -0.00070 -0.00070 -0.92739 D30 -2.43815 0.00002 0.00000 0.00129 0.00129 -2.43686 D31 1.25646 0.00001 0.00000 0.00177 0.00177 1.25823 D32 0.00660 0.00000 0.00000 -0.00094 -0.00094 0.00566 D33 -3.12403 -0.00001 0.00000 -0.00174 -0.00174 -3.12578 D34 1.62018 0.00000 0.00000 0.00037 0.00037 1.62055 D35 -1.94845 0.00000 0.00000 -0.00076 -0.00076 -1.94921 D36 1.20410 -0.00001 0.00000 -0.00156 -0.00156 1.20254 D37 2.68776 0.00000 0.00000 -0.00041 -0.00041 2.68735 D38 -0.44287 -0.00001 0.00000 -0.00122 -0.00122 -0.44409 D39 -1.98184 0.00001 0.00000 0.00089 0.00089 -1.98094 D40 -1.00314 0.00000 0.00000 -0.00088 -0.00088 -1.00402 D41 1.10762 0.00000 0.00000 -0.00089 -0.00089 1.10674 D42 -3.12643 0.00000 0.00000 -0.00085 -0.00085 -3.12728 D43 0.94393 0.00000 0.00000 -0.00095 -0.00095 0.94298 D44 3.05470 0.00000 0.00000 -0.00095 -0.00095 3.05374 D45 -1.17936 0.00000 0.00000 -0.00092 -0.00092 -1.18027 D46 3.05149 0.00000 0.00000 -0.00084 -0.00084 3.05064 D47 -1.12093 0.00000 0.00000 -0.00085 -0.00085 -1.12178 D48 0.92820 0.00000 0.00000 -0.00081 -0.00081 0.92739 D49 1.64806 0.00000 0.00000 -0.00079 -0.00079 1.64727 D50 -2.60590 0.00000 0.00000 -0.00089 -0.00089 -2.60678 D51 -0.25341 0.00000 0.00000 -0.00077 -0.00077 -0.25417 D52 -1.14969 0.00000 0.00000 -0.00018 -0.00018 -1.14986 D53 1.82227 0.00000 0.00000 -0.00010 -0.00010 1.82216 D54 0.58761 0.00000 0.00000 0.00017 0.00017 0.58778 D55 -2.72363 0.00000 0.00000 0.00024 0.00024 -2.72339 D56 -2.95357 0.00000 0.00000 -0.00001 -0.00001 -2.95357 D57 0.01838 0.00000 0.00000 0.00007 0.00007 0.01845 D58 1.19472 0.00000 0.00000 -0.00026 -0.00026 1.19445 D59 -2.98128 0.00000 0.00000 -0.00041 -0.00041 -2.98168 D60 -0.96508 0.00000 0.00000 -0.00040 -0.00040 -0.96548 D61 -0.56148 0.00000 0.00000 -0.00073 -0.00073 -0.56221 D62 1.54572 0.00000 0.00000 -0.00088 -0.00088 1.54484 D63 -2.72127 0.00000 0.00000 -0.00087 -0.00087 -2.72214 D64 2.96533 0.00000 0.00000 -0.00053 -0.00053 2.96479 D65 -1.21067 -0.00001 0.00000 -0.00068 -0.00068 -1.21134 D66 0.80553 -0.00001 0.00000 -0.00067 -0.00067 0.80486 D67 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D68 2.97219 0.00001 0.00000 0.00054 0.00054 2.97273 D69 -2.97283 0.00000 0.00000 0.00010 0.00010 -2.97273 D70 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D71 1.15012 -0.00001 0.00000 -0.00026 -0.00026 1.14986 D72 -0.58781 0.00000 0.00000 0.00003 0.00003 -0.58778 D73 2.95409 0.00000 0.00000 -0.00052 -0.00052 2.95357 D74 -1.82151 -0.00001 0.00000 -0.00065 -0.00065 -1.82216 D75 2.72375 0.00000 0.00000 -0.00037 -0.00037 2.72339 D76 -0.01754 -0.00001 0.00000 -0.00091 -0.00091 -0.01845 D77 -1.74238 0.00001 0.00000 0.00059 0.00059 -1.74179 D78 1.22568 0.00001 0.00000 0.00098 0.00098 1.22666 D79 -1.19427 0.00001 0.00000 -0.00019 -0.00019 -1.19446 D80 0.96547 0.00001 0.00000 0.00001 0.00001 0.96548 D81 2.98167 0.00001 0.00000 0.00001 0.00001 2.98168 D82 0.56280 0.00000 0.00000 -0.00060 -0.00060 0.56220 D83 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:13:31 2015.