Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 24-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\exo QST2 TS.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=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=1,14=-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=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74619 5.32706 0.47278 C -2.9317 3.97447 1.08813 C -4.12287 3.49139 0.68011 C -4.75384 4.51284 -0.21491 O -3.88032 5.61437 -0.31286 O -5.7991 4.57936 -0.83361 O -1.87196 6.17205 0.51158 C -3.36031 2.99812 -2.29366 C -3.8713 1.86093 -1.48992 C -1.52422 3.11056 -0.5595 C -2.29216 3.83186 -1.60368 H -2.9449 2.57933 -3.25285 H -4.21633 3.66768 -2.57802 H -1.58359 4.2288 -2.37977 H -2.77333 4.72631 -1.11746 C -3.2091 1.37136 -0.42942 C -1.96117 1.97087 0. H -0.58326 3.58541 -0.24342 H -4.81646 1.41643 -1.83618 H -1.39723 1.45693 0.792 H -3.58307 0.51124 0.14484 H -2.17772 3.53541 1.74227 H -4.6171 2.54609 0.90669 Add virtual bond connecting atoms H15 and C1 Dist= 3.21D+00. Add virtual bond connecting atoms H15 and O5 Dist= 3.08D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.31778 1.24562 -2.45716 C -0.0057 0.87723 -3.0863 C -0.00578 -0.67192 -3.08622 C 1.3177 -1.04036 -2.45714 O 2.05279 0.10261 -2.1271 O 1.85617 -2.10607 -2.20727 O 1.85627 2.3113 -2.20726 C -1.12156 -0.65996 -0.85443 C -1.21662 -1.1867 -2.29327 C -1.21653 1.39213 -2.29327 C -1.12115 0.86541 -0.85449 H -1.98999 -1.04855 -0.26501 H -0.18598 -1.05104 -0.37737 H -1.98892 1.25451 -0.26447 H -0.18504 1.25605 -0.37798 C -2.43664 -0.56928 -2.92062 C -2.43658 0.77478 -2.9206 H -1.24391 2.50984 -2.30781 H -1.24407 -2.30443 -2.30765 H -3.22714 1.41892 -3.31433 H -3.22724 -1.21337 -3.31438 H -0.03714 1.28416 -4.13033 H -0.03737 -1.07886 -4.13031 Iteration 1 RMS(Cart)= 0.08375040 RMS(Int)= 0.75793043 Iteration 2 RMS(Cart)= 0.05231631 RMS(Int)= 0.75666913 Iteration 3 RMS(Cart)= 0.03468869 RMS(Int)= 0.76078703 Iteration 4 RMS(Cart)= 0.02763896 RMS(Int)= 0.76356495 Iteration 5 RMS(Cart)= 0.01794847 RMS(Int)= 0.76479807 Iteration 6 RMS(Cart)= 0.02329704 RMS(Int)= 0.76183235 Iteration 7 RMS(Cart)= 0.01085850 RMS(Int)= 0.76127381 Iteration 8 RMS(Cart)= 0.00223730 RMS(Int)= 0.76103042 Iteration 9 RMS(Cart)= 0.00073726 RMS(Int)= 0.76094629 Iteration 10 RMS(Cart)= 0.00024548 RMS(Int)= 0.76091799 Iteration 11 RMS(Cart)= 0.00008493 RMS(Int)= 0.76090881 Iteration 12 RMS(Cart)= 0.00003105 RMS(Int)= 0.76090594 Iteration 13 RMS(Cart)= 0.00001211 RMS(Int)= 0.76090509 Iteration 14 RMS(Cart)= 0.00000503 RMS(Int)= 0.76090486 Iteration 15 RMS(Cart)= 0.00000220 RMS(Int)= 0.76090480 Iteration 16 RMS(Cart)= 0.00000099 RMS(Int)= 0.76090480 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.76090480 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.76090481 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.76090481 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.76090481 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.76090481 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.76090481 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.76090481 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.76090481 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.76090481 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.8299 2.8803 0.0127 0.0504 3.9540 2 2.6631 2.7616 -0.0102 0.0985 -9.6355 3 2.2988 2.3020 0.0032 0.0032 4 3.2128 4.0047 0.8176 0.7919 0.9685 5 2.5485 2.7224 0.1895 0.1739 0.9177 6 4.4084 3.6700 -0.7526 -0.7384 0.9811 7 2.0607 2.0895 0.0288 0.0288 1.0000 8 2.8299 2.8320 0.0127 0.0021 0.1627 9 5.1513 4.0761 -1.1241 -1.0752 0.9565 10 2.0607 2.0896 0.0289 0.0289 1.0000 11 2.6631 2.6705 -0.0102 0.0074 -0.7203 12 2.2988 2.3020 0.0032 0.0032 13 3.0829 4.3553 1.3551 1.2724 0.9390 14 2.8031 2.8296 0.0490 0.0264 0.5400 15 2.8735 2.8659 0.0045 -0.0076 16 2.1279 2.1214 -0.0065 -0.0065 17 2.1229 2.1203 -0.0026 -0.0026 18 2.5373 2.6814 0.1528 0.1441 0.9428 19 2.0794 2.0962 0.0168 0.0168 1.0000 20 2.8031 2.8774 0.0489 0.0743 1.5183 21 2.5373 2.6936 0.1528 0.1563 1.0228 22 2.0794 2.0962 0.0168 0.0168 1.0000 23 2.1229 2.1189 -0.0040 -0.0040 24 2.1279 2.0612 -0.0051 -0.0667 25 2.7392 2.6377 -0.0997 -0.1016 1.0191 26 2.0782 2.0720 -0.0063 -0.0063 27 2.0782 2.0720 -0.0062 -0.0062 28 1.8897 1.8944 0.0243 0.0047 0.1938 29 2.3509 2.3226 -0.0128 -0.0283 2.2147 30 1.6341 1.5306 -0.1194 -0.1034 0.8661 31 2.0426 2.0657 -0.0116 0.0231 -1.9840 32 1.8616 1.7471 -0.1009 -0.1145 1.1355 33 1.8846 1.8613 -0.0337 -0.0233 0.6893 34 1.5403 1.7522 0.2176 0.2119 0.9738 35 2.1229 2.0762 -0.1112 -0.0467 0.4202 36 1.7585 1.8438 0.0770 0.0854 1.1083 37 2.2757 2.2141 -0.1667 -0.0616 0.3697 38 1.4277 1.6078 0.2434 0.1800 0.7397 39 1.8846 1.8633 -0.0337 -0.0213 0.6312 40 1.9537 1.9537 -0.0206 0.0000 -0.0001 41 2.2757 2.1538 -0.1667 -0.1219 0.7309 42 1.5419 1.7568 0.2168 0.2149 0.9912 43 2.1229 2.1357 -0.1111 0.0128 -0.1148 44 1.2543 1.5062 0.3301 0.2519 0.7632 45 1.8897 1.9394 0.0244 0.0497 2.0393 46 2.3509 2.3277 -0.0128 -0.0232 1.8126 47 2.0426 2.0160 -0.0116 -0.0266 2.2852 48 1.8762 1.8658 0.0186 -0.0104 -0.5593 49 1.6002 1.6268 0.0146 0.0266 1.8292 50 2.0004 1.9665 -0.0397 -0.0338 0.8529 51 1.8792 1.9176 0.0121 0.0384 3.1862 52 1.9088 1.9039 -0.0003 -0.0049 53 1.9085 1.8818 0.0086 -0.0267 54 1.9001 1.8872 0.0135 -0.0128 -0.9502 55 1.8621 1.9058 0.0080 0.0437 56 1.5754 1.7423 0.1606 0.1669 1.0393 57 1.1970 1.4634 0.3322 0.2664 0.8020 58 1.9964 1.9777 -0.0352 -0.0187 0.5301 59 2.1384 2.0899 -0.1313 -0.0484 0.3688 60 2.0209 1.9783 -0.0428 -0.0426 0.9967 61 2.1234 2.0927 -0.0787 -0.0307 0.3895 62 1.5755 1.7381 0.1604 0.1626 1.0134 63 1.3936 1.5921 0.2339 0.1985 0.8488 64 1.7247 1.8125 0.1006 0.0879 0.8735 65 2.1384 2.0761 -0.1312 -0.0623 0.4746 66 2.0209 1.9668 -0.0427 -0.0541 1.2678 67 2.1234 2.1379 -0.0787 0.0145 -0.1845 68 2.0004 2.0188 -0.0397 0.0184 -0.4645 69 1.9001 1.9662 0.0128 0.0661 5.1688 70 1.9085 1.9013 0.0093 -0.0071 71 1.9088 1.8089 -0.0026 -0.0999 72 1.8792 1.8712 0.0144 -0.0080 -0.5578 73 1.8621 1.8910 0.0079 0.0289 74 2.3155 2.0735 -0.3004 -0.2420 0.8055 75 2.7799 2.3093 -0.4854 -0.4706 0.9694 76 2.1034 2.0724 -0.0549 -0.0310 0.5644 77 2.1293 2.0931 -0.0204 -0.0362 1.7759 78 2.0505 2.1173 0.0752 0.0667 0.8874 79 2.1034 2.0781 -0.0548 -0.0252 0.4603 80 2.1293 2.0946 -0.0204 -0.0347 1.7019 81 2.0505 2.1057 0.0752 0.0552 0.7344 82 0.0000 -0.0254 0.0067 -0.0254 83 1.7582 1.8933 0.1654 0.1351 0.8169 84 3.1416 -2.6741 -2.6008 -5.8157 2.2361 85 3.1416 -3.1313 -0.0031 -6.2729 86 -1.3834 -1.2126 0.1556 0.1708 1.0976 87 0.0000 0.5031 0.5310 0.5031 0.9475 88 -1.0851 -1.3564 -0.2673 -0.2713 1.0151 89 2.0565 2.2781 0.2668 0.2216 0.8305 90 0.0000 0.0330 -0.0113 0.0330 -2.9263 91 3.1416 -3.1382 -0.0034 -6.2798 92 -0.7639 -0.2335 0.4368 0.5304 1.2143 93 1.6619 2.0947 0.3849 0.4328 1.1246 94 0.0000 0.0080 0.0000 0.0080 95 1.6689 1.9145 0.2246 0.2456 1.0937 96 3.1416 -2.6146 -2.5932 -5.7562 2.2197 97 -1.5998 -1.8459 -0.2591 -0.2461 0.9496 98 0.0691 0.0607 -0.0345 -0.0084 0.2425 99 1.5418 1.8148 0.2893 0.2730 0.9436 100 3.1416 2.6057 -0.5485 -0.5359 0.9771 101 -1.4727 -1.7709 -0.3239 -0.2982 0.9208 102 0.0000 -0.0168 0.0000 -0.0168 103 -0.8440 -0.9282 -0.0668 -0.0842 1.2616 104 -2.9915 -3.0164 -0.0017 -0.0249 105 1.1836 1.1032 -0.0178 -0.0803 4.5099 106 1.0405 1.0042 0.0008 -0.0363 107 -1.1071 -1.0840 0.0659 0.0231 0.3504 108 3.0680 3.0356 -3.0918 -0.0323 0.0105 109 -2.9787 -3.0219 -0.0626 -0.0431 0.6889 110 1.1569 1.1731 0.0025 0.0162 111 -0.9512 -0.9904 -0.0137 -0.0392 2.8727 112 0.0000 0.0128 -0.0067 0.0128 113 3.1416 3.1369 -3.1385 -0.0047 0.0015 114 -1.9644 -2.0289 -0.0623 -0.0644 1.0346 115 1.1772 1.0952 -0.0525 -0.0819 1.5610 116 3.1416 2.6420 -0.5408 -0.4996 0.9238 117 0.0000 -0.5171 -0.5310 -0.5171 0.9738 118 -1.1049 -1.0610 0.0315 0.0439 1.3960 119 1.0793 1.0193 -0.0520 -0.0600 1.1525 120 3.1071 3.1132 0.0043 0.0061 121 0.7929 0.9127 0.0924 0.1198 1.2968 122 2.9771 2.9930 0.0089 0.0159 123 -1.2783 -1.1963 0.0653 0.0820 1.2564 124 2.9600 3.0464 0.0721 0.0864 1.1987 125 -1.1389 -1.1564 -0.0114 -0.0175 1.5316 126 0.8888 0.9374 0.0450 0.0486 1.0809 127 0.0000 -0.0287 0.0113 -0.0287 -2.5448 128 1.1685 1.0839 -0.0915 -0.0846 0.9253 129 3.1416 3.1270 -3.1382 -0.0146 0.0046 130 -1.9731 -2.0436 -0.0994 -0.0705 0.7097 131 -0.0327 -0.4032 -0.2475 -0.3705 1.4969 132 0.8109 0.8652 0.1180 0.0543 0.4602 133 -0.3153 -0.6792 -0.3228 -0.3639 1.1275 134 2.8605 2.9738 -2.9885 0.1133 -0.0379 135 2.9384 2.9638 -3.0299 0.0255 -0.0084 136 1.8122 1.4194 -0.3292 -0.3928 1.1932 137 -1.2952 -1.2108 0.1467 0.0844 0.5755 138 -1.3280 -1.2308 0.1277 0.0972 0.7608 139 -2.4541 -2.7752 -0.3131 -0.3211 1.0254 140 0.7217 0.8778 0.1627 0.1561 0.9593 141 0.4357 0.2564 -0.2177 -0.1793 0.8238 142 2.5793 2.3326 -0.2386 -0.2467 1.0339 143 -1.6757 -1.8518 -0.2159 -0.1761 0.8156 144 -1.6757 -1.8627 -0.2126 -0.1870 0.8796 145 0.4679 0.2135 -0.2336 -0.2544 1.0892 146 2.4961 2.3123 -0.2109 -0.1838 0.8716 147 2.5793 2.3620 -0.2354 -0.2173 0.9232 148 -1.5603 -1.8450 -0.2564 -0.2847 1.1107 149 0.4679 0.2538 -0.2337 -0.2141 0.9164 150 -1.2951 -1.2060 0.1345 0.0891 0.6626 151 1.8456 1.9058 0.1409 0.0602 0.4271 152 0.0290 0.5013 0.4880 0.4723 0.9678 153 -3.1135 -2.6702 0.4944 0.4434 0.8967 154 3.1344 3.0980 -3.1379 -0.0365 0.0116 155 -0.0081 -0.0735 0.0101 -0.0654 -6.4400 156 -1.6785 -1.3678 0.3155 0.3107 0.9850 157 2.4658 2.7546 0.3275 0.2888 0.8819 158 0.4490 0.7567 0.3114 0.3077 0.9881 159 -0.3153 0.3214 0.6377 0.6366 0.9982 160 -2.4541 -1.8394 0.6497 0.6147 0.9460 161 1.8122 2.4458 0.6337 0.6336 0.9998 162 2.8605 3.0044 0.1278 0.1438 1.1257 163 0.7217 0.8436 0.1398 0.1219 0.8721 164 -1.2952 -1.1544 0.1238 0.1408 1.1380 165 1.4911 1.2283 -0.2325 -0.2628 1.1305 166 -1.6514 -1.8099 -0.2380 -0.1585 0.6661 167 0.0290 -0.5460 -0.5169 -0.5750 1.1124 168 -3.1135 2.6989 2.6192 5.8125 2.2192 169 3.1344 3.1011 0.0034 -0.0334 170 -0.0081 0.0628 -0.0021 0.0709 171 2.1939 1.7920 -0.3406 -0.4019 1.1799 172 0.6575 1.0118 0.1930 0.3544 1.8362 173 0.0104 -0.4045 -0.3067 -0.4149 1.3526 174 -1.5261 -1.1847 0.2268 0.3414 1.5048 175 -2.0371 -2.3466 -0.3155 -0.3095 0.9811 176 2.7097 -3.1268 -2.9235 -5.8365 1.9964 177 0.1296 0.1348 -0.0648 0.0052 -0.0801 178 -3.0111 -3.1109 -0.0588 -0.0997 1.6962 179 -3.0111 -2.9765 3.0699 0.0346 0.0113 180 0.1314 0.0610 -0.0657 -0.0704 1.0713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5242 1.4975 1.511 estimate D2E/DX2 ! ! R2 R(1,5) 1.4614 1.4093 1.3984 estimate D2E/DX2 ! ! R3 R(1,7) 1.2182 1.2165 1.2199 estimate D2E/DX2 ! ! R4 R(1,15) 2.1192 1.7002 2.5655 estimate D2E/DX2 ! ! R5 R(2,3) 1.4406 1.3486 1.5492 estimate D2E/DX2 ! ! R6 R(2,10) 1.9421 2.3328 1.5363 estimate D2E/DX2 ! ! R7 R(2,22) 1.1057 1.0905 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.4986 1.4975 1.511 estimate D2E/DX2 ! ! R9 R(3,9) 2.157 2.7259 1.5362 estimate D2E/DX2 ! ! R10 R(3,23) 1.1058 1.0905 1.121 estimate D2E/DX2 ! ! R11 R(4,5) 1.4132 1.4093 1.3984 estimate D2E/DX2 ! ! R12 R(4,6) 1.2182 1.2165 1.2199 estimate D2E/DX2 ! ! R13 R(5,15) 2.3047 1.6314 3.0656 estimate D2E/DX2 ! ! R14 R(8,9) 1.4973 1.4833 1.5352 estimate D2E/DX2 ! ! R15 R(8,11) 1.5166 1.5206 1.5254 estimate D2E/DX2 ! ! R16 R(8,12) 1.1226 1.126 1.1192 estimate D2E/DX2 ! ! R17 R(8,13) 1.122 1.1234 1.1206 estimate D2E/DX2 ! ! R18 R(9,16) 1.4189 1.3427 1.5044 estimate D2E/DX2 ! ! R19 R(9,19) 1.1093 1.1004 1.1182 estimate D2E/DX2 ! ! R20 R(10,11) 1.5227 1.4833 1.5351 estimate D2E/DX2 ! ! R21 R(10,17) 1.4254 1.3427 1.5044 estimate D2E/DX2 ! ! R22 R(10,18) 1.1093 1.1004 1.1181 estimate D2E/DX2 ! ! R23 R(11,14) 1.1213 1.1234 1.1192 estimate D2E/DX2 ! ! R24 R(11,15) 1.0907 1.126 1.1207 estimate D2E/DX2 ! ! R25 R(16,17) 1.3958 1.4495 1.3441 estimate D2E/DX2 ! ! R26 R(16,21) 1.0964 1.0997 1.0931 estimate D2E/DX2 ! ! R27 R(17,20) 1.0964 1.0997 1.0931 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.5421 108.2719 111.0612 estimate D2E/DX2 ! ! A2 A(2,1,7) 133.0727 134.6943 133.2299 estimate D2E/DX2 ! ! A3 A(2,1,15) 87.6988 93.6243 79.9415 estimate D2E/DX2 ! ! A4 A(5,1,7) 118.3564 117.0338 115.7005 estimate D2E/DX2 ! ! A5 A(7,1,15) 100.1024 106.6636 95.1066 estimate D2E/DX2 ! ! A6 A(1,2,3) 106.6454 107.9776 104.1125 estimate D2E/DX2 ! ! A7 A(1,2,10) 100.3932 88.2539 113.1853 estimate D2E/DX2 ! ! A8 A(1,2,22) 118.9583 121.6342 108.8965 estimate D2E/DX2 ! ! A9 A(3,2,10) 105.6434 100.7523 109.5783 estimate D2E/DX2 ! ! A10 A(3,2,22) 126.8577 130.3882 111.2881 estimate D2E/DX2 ! ! A11 A(10,2,22) 92.118 81.8019 109.6938 estimate D2E/DX2 ! ! A12 A(2,3,4) 106.7575 107.9776 104.1118 estimate D2E/DX2 ! ! A13 A(2,3,9) 111.9377 111.9376 109.5824 estimate D2E/DX2 ! ! A14 A(2,3,23) 123.4064 130.3882 111.2823 estimate D2E/DX2 ! ! A15 A(4,3,9) 100.6571 88.3428 113.1899 estimate D2E/DX2 ! ! A16 A(4,3,23) 122.3651 121.6342 108.9006 estimate D2E/DX2 ! ! A17 A(9,3,23) 86.2989 71.8652 109.6876 estimate D2E/DX2 ! ! A18 A(3,4,5) 111.1171 108.2719 111.0622 estimate D2E/DX2 ! ! A19 A(3,4,6) 133.3676 134.6943 133.2304 estimate D2E/DX2 ! ! A20 A(5,4,6) 115.5088 117.0338 115.6991 estimate D2E/DX2 ! ! A21 A(1,5,4) 106.904 107.5011 109.6361 estimate D2E/DX2 ! ! A22 A(4,5,15) 93.2088 91.6835 93.3513 estimate D2E/DX2 ! ! A23 A(9,8,11) 112.673 114.612 110.0654 estimate D2E/DX2 ! ! A24 A(9,8,12) 109.8717 107.669 109.0517 estimate D2E/DX2 ! ! A25 A(9,8,13) 109.0853 109.366 109.3261 estimate D2E/DX2 ! ! A26 A(11,8,12) 107.82 109.3472 110.3305 estimate D2E/DX2 ! ! A27 A(11,8,13) 108.1298 108.865 110.4124 estimate D2E/DX2 ! ! A28 A(12,8,13) 109.1929 106.6885 107.6045 estimate D2E/DX2 ! ! A29 A(3,9,8) 99.8243 90.263 108.6631 estimate D2E/DX2 ! ! A30 A(3,9,16) 83.8449 68.5827 106.6446 estimate D2E/DX2 ! ! A31 A(3,9,19) 113.3135 114.384 110.3455 estimate D2E/DX2 ! ! A32 A(8,9,16) 119.7452 122.5203 107.4724 estimate D2E/DX2 ! ! A33 A(8,9,19) 113.3476 115.7903 110.8888 estimate D2E/DX2 ! ! A34 A(16,9,19) 119.9033 121.6595 112.6422 estimate D2E/DX2 ! ! A35 A(2,10,11) 99.5856 90.2721 108.6533 estimate D2E/DX2 ! ! A36 A(2,10,17) 91.2183 79.8452 106.6426 estimate D2E/DX2 ! ! A37 A(2,10,18) 103.8496 98.8153 110.3414 estimate D2E/DX2 ! ! A38 A(11,10,17) 118.952 122.5203 107.4827 estimate D2E/DX2 ! ! A39 A(11,10,18) 112.6883 115.7903 110.8967 estimate D2E/DX2 ! ! A40 A(17,10,18) 122.4918 121.6595 112.6394 estimate D2E/DX2 ! ! A41 A(8,11,10) 115.6674 114.612 110.0674 estimate D2E/DX2 ! ! A42 A(8,11,14) 112.6533 108.865 110.3309 estimate D2E/DX2 ! ! A43 A(8,11,15) 108.939 109.3472 110.4122 estimate D2E/DX2 ! ! A44 A(10,11,14) 103.6418 109.366 109.0653 estimate D2E/DX2 ! ! A45 A(10,11,15) 107.2092 107.669 109.3177 estimate D2E/DX2 ! ! A46 A(14,11,15) 108.3468 106.6885 107.5969 estimate D2E/DX2 ! ! A47 A(1,15,11) 118.8008 132.667 98.2386 estimate D2E/DX2 ! ! A48 A(5,15,11) 132.3152 159.2788 103.6509 estimate D2E/DX2 ! ! A49 A(9,16,17) 118.7411 120.5155 114.2274 estimate D2E/DX2 ! ! A50 A(9,16,21) 119.9261 121.9981 119.6646 estimate D2E/DX2 ! ! A51 A(17,16,21) 121.3101 117.4864 126.104 estimate D2E/DX2 ! ! A52 A(10,17,16) 119.0692 120.5155 114.2309 estimate D2E/DX2 ! ! A53 A(10,17,20) 120.0115 121.9981 119.6635 estimate D2E/DX2 ! ! A54 A(16,17,20) 120.6499 117.4864 126.1017 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -1.4565 0.0 0.7709 estimate D2E/DX2 ! ! D2 D(5,1,2,10) 108.4797 100.7392 119.6891 estimate D2E/DX2 ! ! D3 D(5,1,2,22) -153.2158 180.0 -118.0283 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.4125 180.0 179.6496 estimate D2E/DX2 ! ! D5 D(7,1,2,10) -69.4763 -79.2608 -61.4322 estimate D2E/DX2 ! ! D6 D(7,1,2,22) 28.8282 0.0 60.8504 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -77.7147 -62.1694 -92.7962 estimate D2E/DX2 ! ! D8 D(15,1,2,22) 130.5261 117.8306 148.4046 estimate D2E/DX2 ! ! D9 D(2,1,5,4) 1.8923 0.0 -1.2933 estimate D2E/DX2 ! ! D10 D(7,1,5,4) -179.8043 180.0 179.6134 estimate D2E/DX2 ! ! D11 D(2,1,15,11) -13.3809 -43.7686 6.2794 estimate D2E/DX2 ! ! D12 D(7,1,15,11) 120.0186 95.2206 139.3219 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.4556 0.0 -0.0039 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 109.693 95.619 121.3547 estimate D2E/DX2 ! ! D15 D(1,2,3,23) -149.8048 180.0 -117.1578 estimate D2E/DX2 ! ! D16 D(10,2,3,4) -105.7602 -91.6625 -121.3554 estimate D2E/DX2 ! ! D17 D(10,2,3,9) 3.4772 3.9565 0.0032 estimate D2E/DX2 ! ! D18 D(10,2,3,23) 103.9795 88.3375 121.4907 estimate D2E/DX2 ! ! D19 D(22,2,3,4) 149.295 180.0 117.1482 estimate D2E/DX2 ! ! D20 D(22,2,3,9) -101.4676 -84.381 -121.4932 estimate D2E/DX2 ! ! D21 D(22,2,3,23) -0.9654 0.0 -0.0057 estimate D2E/DX2 ! ! D22 D(1,2,10,11) -53.1828 -48.3564 -56.0075 estimate D2E/DX2 ! ! D23 D(1,2,10,17) -172.8284 -171.4022 -171.5922 estimate D2E/DX2 ! ! D24 D(1,2,10,18) 63.2104 67.8126 65.7717 estimate D2E/DX2 ! ! D25 D(3,2,10,11) 57.5364 59.6136 59.7047 estimate D2E/DX2 ! ! D26 D(3,2,10,17) -62.1092 -63.4323 -55.8799 estimate D2E/DX2 ! ! D27 D(3,2,10,18) 173.9296 175.7826 -178.516 estimate D2E/DX2 ! ! D28 D(22,2,10,11) -173.141 -170.6696 -177.8444 estimate D2E/DX2 ! ! D29 D(22,2,10,17) 67.2134 66.2845 66.5709 estimate D2E/DX2 ! ! D30 D(22,2,10,18) -56.7479 -54.5006 -56.0652 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 0.735 0.0 -0.7641 estimate D2E/DX2 ! ! D32 D(2,3,4,6) 179.7322 180.0 -179.6427 estimate D2E/DX2 ! ! D33 D(9,3,4,5) -116.2448 -112.5537 -119.6892 estimate D2E/DX2 ! ! D34 D(9,3,4,6) 62.7524 67.4463 61.4322 estimate D2E/DX2 ! ! D35 D(23,3,4,5) 151.377 180.0 118.0301 estimate D2E/DX2 ! ! D36 D(23,3,4,6) -29.6257 0.0 -60.8485 estimate D2E/DX2 ! ! D37 D(2,3,9,8) -60.7909 -63.3077 -59.702 estimate D2E/DX2 ! ! D38 D(2,3,9,16) 58.4035 61.8397 55.8765 estimate D2E/DX2 ! ! D39 D(2,3,9,19) 178.3726 178.0216 178.5196 estimate D2E/DX2 ! ! D40 D(4,3,9,8) 52.2928 45.4293 56.0149 estimate D2E/DX2 ! ! D41 D(4,3,9,16) 171.4871 170.5767 171.5934 estimate D2E/DX2 ! ! D42 D(4,3,9,19) -68.5437 -73.2413 -65.7635 estimate D2E/DX2 ! ! D43 D(23,3,9,8) 174.5468 169.597 177.8557 estimate D2E/DX2 ! ! D44 D(23,3,9,16) -66.2589 -65.2556 -66.5658 estimate D2E/DX2 ! ! D45 D(23,3,9,19) 53.7103 50.9264 56.0773 estimate D2E/DX2 ! ! D46 D(3,4,5,1) -1.6421 0.0 1.2906 estimate D2E/DX2 ! ! D47 D(3,4,5,15) 62.1004 66.9487 56.4688 estimate D2E/DX2 ! ! D48 D(6,4,5,1) 179.1656 180.0 -179.6161 estimate D2E/DX2 ! ! D49 D(6,4,5,15) -117.0919 -113.0513 -124.4379 estimate D2E/DX2 ! ! D50 D(4,5,15,11) -23.1023 -1.8727 -30.2381 estimate D2E/DX2 ! ! D51 D(11,8,9,3) 49.5728 46.4604 59.9879 estimate D2E/DX2 ! ! D52 D(11,8,9,16) -38.9158 -18.0632 -55.0536 estimate D2E/DX2 ! ! D53 D(11,8,9,19) 170.3847 163.8956 -178.5659 estimate D2E/DX2 ! ! D54 D(12,8,9,3) 169.8145 168.3551 -178.8501 estimate D2E/DX2 ! ! D55 D(12,8,9,16) 81.3259 103.8315 66.1085 estimate D2E/DX2 ! ! D56 D(12,8,9,19) -69.3736 -74.2097 -57.4039 estimate D2E/DX2 ! ! D57 D(13,8,9,3) -70.5191 -76.0868 -61.4508 estimate D2E/DX2 ! ! D58 D(13,8,9,16) -159.0077 -140.6104 -176.4923 estimate D2E/DX2 ! ! D59 D(13,8,9,19) 50.2928 41.3484 59.9954 estimate D2E/DX2 ! ! D60 D(9,8,11,10) 14.6919 24.9653 0.0239 estimate D2E/DX2 ! ! D61 D(9,8,11,14) 133.6463 147.7831 120.436 estimate D2E/DX2 ! ! D62 D(9,8,11,15) -106.1012 -96.0104 -120.7551 estimate D2E/DX2 ! ! D63 D(12,8,11,10) -106.7232 -96.0104 -120.3697 estimate D2E/DX2 ! ! D64 D(12,8,11,14) 12.2312 26.8074 0.0424 estimate D2E/DX2 ! ! D65 D(12,8,11,15) 132.4837 143.014 118.8513 estimate D2E/DX2 ! ! D66 D(13,8,11,10) 135.3328 147.7831 120.8121 estimate D2E/DX2 ! ! D67 D(13,8,11,14) -105.7128 -89.3991 -118.7758 estimate D2E/DX2 ! ! D68 D(13,8,11,15) 14.5398 26.8074 0.0331 estimate D2E/DX2 ! ! D69 D(3,9,16,17) -69.0981 -74.2021 -58.7951 estimate D2E/DX2 ! ! D70 D(3,9,16,21) 109.1919 105.7444 121.8897 estimate D2E/DX2 ! ! D71 D(8,9,16,17) 28.7204 1.6613 57.5807 estimate D2E/DX2 ! ! D72 D(8,9,16,21) -152.9896 -178.3923 -121.7345 estimate D2E/DX2 ! ! D73 D(19,9,16,17) 177.5006 179.5892 -179.9861 estimate D2E/DX2 ! ! D74 D(19,9,16,21) -4.2095 -0.4644 0.6987 estimate D2E/DX2 ! ! D75 D(2,10,11,8) -78.3679 -96.1712 -60.0223 estimate D2E/DX2 ! ! D76 D(2,10,11,14) 157.8278 141.2816 178.8053 estimate D2E/DX2 ! ! D77 D(2,10,11,15) 43.3553 25.7235 61.412 estimate D2E/DX2 ! ! D78 D(17,10,11,8) 18.4129 -18.0632 55.0171 estimate D2E/DX2 ! ! D79 D(17,10,11,14) -105.3915 -140.6104 -66.1553 estimate D2E/DX2 ! ! D80 D(17,10,11,15) 140.136 103.8315 176.4515 estimate D2E/DX2 ! ! D81 D(18,10,11,8) 172.1369 163.8956 178.538 estimate D2E/DX2 ! ! D82 D(18,10,11,14) 48.3326 41.3484 57.3656 estimate D2E/DX2 ! ! D83 D(18,10,11,15) -66.1399 -74.2097 -60.0277 estimate D2E/DX2 ! ! D84 D(2,10,17,16) 70.3758 85.4339 58.7947 estimate D2E/DX2 ! ! D85 D(2,10,17,20) -103.7022 -94.6197 -121.8908 estimate D2E/DX2 ! ! D86 D(11,10,17,16) -31.2847 1.6613 -57.5737 estimate D2E/DX2 ! ! D87 D(11,10,17,20) 154.6372 -178.3923 121.7407 estimate D2E/DX2 ! ! D88 D(18,10,17,16) 177.6777 179.5892 179.9777 estimate D2E/DX2 ! ! D89 D(18,10,17,20) 3.5996 -0.4644 -0.7078 estimate D2E/DX2 ! ! D90 D(8,11,15,1) 102.6751 125.7009 86.6713 estimate D2E/DX2 ! ! D91 D(8,11,15,5) 57.9724 37.6696 59.783 estimate D2E/DX2 ! ! D92 D(10,11,15,1) -23.1758 0.5943 -34.5542 estimate D2E/DX2 ! ! D93 D(10,11,15,5) -67.8784 -87.4369 -61.4425 estimate D2E/DX2 ! ! D94 D(14,11,15,1) -134.4506 -116.7166 -152.8682 estimate D2E/DX2 ! ! D95 D(14,11,15,5) -179.1533 155.2521 -179.7565 estimate D2E/DX2 ! ! D96 D(9,16,17,10) 7.7221 7.4247 0.0006 estimate D2E/DX2 ! ! D97 D(9,16,17,20) -178.2387 -172.5241 -179.2621 estimate D2E/DX2 ! ! D98 D(21,16,17,10) -170.5432 -172.5241 179.2641 estimate D2E/DX2 ! ! D99 D(21,16,17,20) 3.496 7.5272 0.0014 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 6 0 -2.850492 5.381647 0.503536 2 6 0 -2.875787 3.900516 0.862327 3 6 0 -4.152786 3.392910 0.429881 4 6 0 -4.886757 4.542343 -0.191344 5 8 0 -4.103602 5.718426 -0.168749 6 8 0 -5.984015 4.652593 -0.708864 7 8 0 -2.014285 6.256760 0.640964 8 6 0 -3.358219 3.021840 -2.258547 9 6 0 -3.963486 2.076102 -1.267968 10 6 0 -1.580039 3.209929 -0.408807 11 6 0 -2.165108 3.771343 -1.697602 12 1 0 -3.013423 2.456093 -3.164816 13 1 0 -4.130785 3.775226 -2.565868 14 1 0 -1.292304 3.782519 -2.401397 15 1 0 -2.457481 4.802803 -1.496823 16 6 0 -3.122483 1.330010 -0.402273 17 6 0 -1.886882 1.868021 -0.038858 18 1 0 -0.631781 3.706328 -0.117550 19 1 0 -4.931101 1.649089 -1.602386 20 1 0 -1.200164 1.306014 0.605145 21 1 0 -3.460533 0.363422 -0.010356 22 1 0 -2.279350 3.548177 1.724168 23 1 0 -4.676362 2.556761 0.929320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524178 0.000000 3 C 2.378333 1.440625 0.000000 4 C 2.309473 2.359272 1.498609 0.000000 5 O 1.461394 2.423932 2.401833 1.413157 0.000000 6 O 3.438081 3.563053 2.497387 1.218178 2.227931 7 O 1.218175 2.518545 3.580416 3.447181 2.304493 8 C 3.668185 3.277906 2.827838 2.986919 3.492052 9 C 3.911983 3.008278 2.156968 2.844977 3.807157 10 C 2.676337 1.942074 2.712177 3.571694 3.566309 11 C 2.812088 2.659884 2.936027 3.204782 3.144246 12 H 4.694914 4.280559 3.885566 4.086974 4.561549 13 H 3.693370 3.652840 3.020126 2.607360 3.085928 14 H 3.663849 3.629495 4.043548 4.287396 4.078707 15 H 2.119187 2.560213 2.928146 2.770108 2.304748 16 C 4.160557 2.875339 2.451440 3.670999 4.502813 17 C 3.683518 2.433332 2.771159 4.021753 4.444810 18 H 2.848705 2.456304 3.577064 4.336956 4.013067 19 H 4.764015 3.920211 2.788691 3.219305 4.393128 20 H 4.398261 3.099241 3.619921 4.969828 5.338375 21 H 5.081222 3.689788 3.138601 4.419304 5.395803 22 H 2.275469 1.105735 2.282334 3.384689 3.408961 23 H 3.390439 2.247719 1.105766 2.289692 3.395576 6 7 8 9 10 6 O 0.000000 7 O 4.489337 0.000000 8 C 3.457697 4.547310 0.000000 9 C 3.321662 4.992125 1.497335 0.000000 10 C 4.643955 3.251733 2.572711 2.775705 0.000000 11 C 4.042060 3.415983 1.516551 2.508503 1.522657 12 H 4.436297 5.470586 1.122621 2.155236 3.196630 13 H 2.766351 4.573987 1.122004 2.144657 3.388034 14 H 5.062988 3.987366 2.206138 3.366264 2.093100 15 H 3.616612 2.623080 2.136207 3.123351 2.119182 16 C 4.395670 5.156482 2.522619 1.418931 2.431722 17 C 4.998924 4.442907 2.902266 2.422043 1.425388 18 H 5.467310 2.998560 3.533533 3.883472 1.109250 19 H 3.305759 5.896700 2.188367 1.109259 3.884645 20 H 5.984266 5.017366 3.975172 3.426009 2.190273 21 H 5.025222 6.103055 3.483104 2.183534 3.434766 22 H 4.567704 2.929166 4.159688 3.735799 2.270028 23 H 2.964138 4.567253 3.480847 2.359514 3.435757 11 12 13 14 15 11 C 0.000000 12 H 2.145283 0.000000 13 H 2.148903 1.829576 0.000000 14 H 1.121268 2.303143 2.843251 0.000000 15 H 1.090736 2.932290 2.235781 1.793564 0.000000 16 C 2.924815 2.985230 3.417147 3.655250 3.701426 17 C 2.539975 3.374394 3.880503 3.098454 3.326288 18 H 2.202699 4.064620 4.271069 2.378666 2.537288 19 H 3.487656 2.601910 2.467643 4.293110 4.009470 20 H 3.508790 4.338571 4.974019 3.896263 4.269268 21 H 4.017318 3.811797 4.315122 4.701970 4.787880 22 H 3.430942 5.062971 4.678009 4.248466 3.461300 23 H 3.831752 4.420119 3.741477 4.903877 3.981747 16 17 18 19 20 16 C 0.000000 17 C 1.395792 0.000000 18 H 3.454208 2.227296 0.000000 19 H 2.193896 3.429259 4.992106 0.000000 20 H 2.170433 1.096437 2.570381 4.348653 0.000000 21 H 1.096435 2.177385 4.380451 2.519934 2.525190 22 H 3.186360 2.466822 2.476171 4.658785 2.728397 23 H 2.385917 3.031984 4.333138 2.701536 3.708559 21 22 23 21 H 0.000000 22 H 3.813978 0.000000 23 H 2.678053 2.712997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602838 -0.967410 -0.200523 2 6 0 -0.324219 -0.795817 -1.012193 3 6 0 -0.067257 0.619936 -1.083016 4 6 0 -1.163891 1.296909 -0.318210 5 8 0 -2.063191 0.352380 0.225977 6 8 0 -1.413659 2.462958 -0.069403 7 8 0 -2.238283 -1.944328 0.154148 8 6 0 1.182076 0.757441 1.450149 9 6 0 1.648937 1.187318 0.093956 10 6 0 0.982295 -1.503266 0.238483 11 6 0 0.644975 -0.660773 1.461146 12 1 0 2.033125 0.808172 2.180507 13 1 0 0.362421 1.443842 1.790608 14 1 0 1.042003 -1.266301 2.317269 15 1 0 -0.442400 -0.626914 1.539707 16 6 0 2.334028 0.265772 -0.739571 17 6 0 2.056104 -1.095488 -0.605545 18 1 0 0.688066 -2.566206 0.356905 19 1 0 1.884849 2.269475 0.032824 20 1 0 2.587941 -1.837048 -1.213339 21 1 0 3.044784 0.630981 -1.490317 22 1 0 -0.067424 -1.555419 -1.773580 23 1 0 0.446446 1.103607 -1.934420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116550 0.9115627 0.6881084 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2319267483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.330573686336E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9993 ********************************************************************** 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 -- -1.54488 -1.44789 -1.44437 -1.36000 -1.22082 Alpha occ. eigenvalues -- -1.19166 -1.17145 -0.95904 -0.89492 -0.87336 Alpha occ. eigenvalues -- -0.81767 -0.80546 -0.67429 -0.66060 -0.65809 Alpha occ. eigenvalues -- -0.64573 -0.63090 -0.59028 -0.57749 -0.57071 Alpha occ. eigenvalues -- -0.55443 -0.54549 -0.53950 -0.52898 -0.52054 Alpha occ. eigenvalues -- -0.48020 -0.47540 -0.45493 -0.45384 -0.44754 Alpha occ. eigenvalues -- -0.42951 -0.42248 -0.36486 -0.34372 Alpha virt. eigenvalues -- -0.03434 -0.00982 0.03054 0.05380 0.06183 Alpha virt. eigenvalues -- 0.06861 0.09216 0.10735 0.11087 0.11636 Alpha virt. eigenvalues -- 0.12295 0.12433 0.12963 0.13461 0.14063 Alpha virt. eigenvalues -- 0.14322 0.14601 0.15346 0.15473 0.15541 Alpha virt. eigenvalues -- 0.16062 0.16184 0.17264 0.18011 0.18825 Alpha virt. eigenvalues -- 0.19286 0.22316 0.23378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.679614 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185534 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.233533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.679664 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.271838 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.274810 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.253354 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.154234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.032787 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.066343 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.162217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895123 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.885776 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899473 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.899138 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.162697 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.161883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859390 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859284 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860665 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858108 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.833390 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.831144 Mulliken charges: 1 1 C 0.320386 2 C -0.185534 3 C -0.233533 4 C 0.320336 5 O -0.271838 6 O -0.274810 7 O -0.253354 8 C -0.154234 9 C -0.032787 10 C -0.066343 11 C -0.162217 12 H 0.104877 13 H 0.114224 14 H 0.100527 15 H 0.100862 16 C -0.162697 17 C -0.161883 18 H 0.140610 19 H 0.140716 20 H 0.139335 21 H 0.141892 22 H 0.166610 23 H 0.168856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320386 2 C -0.018924 3 C -0.064677 4 C 0.320336 5 O -0.271838 6 O -0.274810 7 O -0.253354 8 C 0.064867 9 C 0.107929 10 C 0.074267 11 C 0.039172 16 C -0.020805 17 C -0.022547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4682 Y= -1.1523 Z= -1.3127 Tot= 5.7405 N-N= 4.722319267483D+02 E-N=-8.468194662446D+02 KE=-4.710844349236D+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 6 -0.032083035 -0.014487624 -0.001208387 2 6 0.023462130 0.016687681 -0.025194019 3 6 -0.018001855 0.003157885 -0.013944329 4 6 0.015243895 -0.003104047 0.012067255 5 8 0.033220867 -0.019311895 0.023343355 6 8 -0.007816546 0.001026770 -0.004148834 7 8 -0.010105747 -0.000772463 -0.002846517 8 6 0.006346768 -0.002294636 0.009517953 9 6 0.011726920 0.013576463 0.012734023 10 6 -0.036066445 0.010976460 0.005286635 11 6 0.022869048 -0.025226524 0.009732138 12 1 -0.004509645 -0.002159238 -0.000847078 13 1 -0.002111252 -0.001240278 -0.003065169 14 1 -0.003621681 0.000120451 -0.008166476 15 1 -0.002114146 0.021658225 -0.006629070 16 6 0.032064020 0.001328682 -0.011924582 17 6 -0.011082485 -0.019771119 -0.015790656 18 1 -0.002858545 -0.006166030 0.001503102 19 1 -0.000056665 0.006015313 0.010364325 20 1 0.000240879 0.000260151 0.001902798 21 1 -0.000103690 -0.000482689 0.001622608 22 1 -0.012847237 0.006743543 0.003825613 23 1 -0.001795554 0.013464919 0.001865312 ------------------------------------------------------------------- Cartesian Forces: Max 0.036066445 RMS 0.013373666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029722769 RMS 0.005649816 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 --- 0.00999 0.01068 0.01301 0.01622 0.01898 Eigenvalues --- 0.01970 0.02006 0.02328 0.02391 0.02994 Eigenvalues --- 0.03019 0.03370 0.03476 0.03691 0.03884 Eigenvalues --- 0.04010 0.04394 0.04778 0.05088 0.05423 Eigenvalues --- 0.05641 0.06259 0.06504 0.06976 0.07087 Eigenvalues --- 0.07393 0.08393 0.08545 0.08977 0.09770 Eigenvalues --- 0.10233 0.11748 0.12734 0.14378 0.15896 Eigenvalues --- 0.15987 0.16947 0.17798 0.19551 0.23864 Eigenvalues --- 0.24994 0.26225 0.27209 0.28001 0.30156 Eigenvalues --- 0.30822 0.31299 0.31361 0.31436 0.31868 Eigenvalues --- 0.32678 0.32679 0.33049 0.33055 0.33643 Eigenvalues --- 0.34079 0.34079 0.37447 0.39230 0.41067 Eigenvalues --- 0.43953 0.96195 0.961961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D36 D34 D32 D48 D49 1 0.44386 0.43096 0.41738 -0.34705 -0.33810 D63 D66 D55 D58 D54 1 -0.10592 -0.10484 0.09725 0.09594 0.09561 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00213 0.00213 0.02339 0.04394 2 R2 -0.01465 -0.01465 0.00072 0.01068 3 R3 0.00092 0.00092 -0.00094 0.01301 4 R4 0.23954 0.23954 -0.00165 0.01622 5 R5 0.05676 0.05676 0.00175 0.01898 6 R6 -0.21666 -0.21666 -0.00046 0.01970 7 R7 0.00825 0.00825 -0.00134 0.02006 8 R8 0.00432 0.00432 -0.00162 0.02328 9 R9 -0.31993 -0.31993 -0.00167 0.02391 10 R10 0.00826 0.00826 -0.00071 0.02994 11 R11 -0.00237 -0.00237 -0.00097 0.03019 12 R12 0.00092 0.00092 -0.00376 0.03370 13 R13 0.39054 0.39054 -0.00272 0.03476 14 R14 0.01444 0.01444 -0.00110 0.03691 15 R15 0.00101 0.00101 0.00193 0.03884 16 R16 -0.00185 -0.00185 0.00535 0.04010 17 R17 -0.00074 -0.00074 0.00010 0.00999 18 R18 0.04252 0.04252 -0.00609 0.04778 19 R19 0.00482 0.00482 -0.00244 0.05088 20 R20 0.01411 0.01411 -0.00386 0.05423 21 R21 0.04263 0.04263 -0.00151 0.05641 22 R22 0.00481 0.00481 0.00116 0.06259 23 R23 -0.00113 -0.00113 -0.00267 0.06504 24 R24 -0.00050 -0.00050 0.00189 0.06976 25 R25 -0.03086 -0.03086 0.00005 0.07087 26 R26 -0.00179 -0.00179 0.00340 0.07393 27 R27 -0.00179 -0.00179 -0.00253 0.08393 28 A1 0.00952 0.00952 0.00260 0.08545 29 A2 -0.00213 -0.00213 0.00080 0.08977 30 A3 -0.03260 -0.03260 0.00415 0.09770 31 A4 -0.00732 -0.00732 -0.00961 0.10233 32 A5 -0.03107 -0.03107 0.00158 0.11748 33 A6 -0.01106 -0.01106 0.00019 0.12734 34 A7 0.06160 0.06160 -0.00366 0.14378 35 A8 -0.02567 -0.02567 0.00023 0.15896 36 A9 0.02390 0.02390 0.00083 0.15987 37 A10 -0.04428 -0.04428 0.00838 0.16947 38 A11 0.06434 0.06434 0.00129 0.17798 39 A12 -0.01094 -0.01094 -0.00184 0.19551 40 A13 -0.00554 -0.00554 0.00837 0.23864 41 A14 -0.04356 -0.04356 0.00038 0.24994 42 A15 0.06338 0.06338 -0.01588 0.26225 43 A16 -0.02732 -0.02732 0.00074 0.27209 44 A17 0.08899 0.08899 0.00047 0.28001 45 A18 0.00506 0.00506 0.00679 0.30156 46 A19 -0.00262 -0.00262 0.01055 0.30822 47 A20 -0.00238 -0.00238 0.00020 0.31299 48 A21 0.00751 0.00751 0.00073 0.31361 49 A22 0.00220 0.00220 0.00115 0.31436 50 A23 -0.01067 -0.01067 -0.00925 0.31868 51 A24 0.00157 0.00157 -0.00374 0.32678 52 A25 0.00143 0.00143 -0.00093 0.32679 53 A26 0.00427 0.00427 -0.00545 0.33049 54 A27 0.00059 0.00059 -0.00106 0.33055 55 A28 0.00316 0.00316 -0.00506 0.33643 56 A29 0.04623 0.04623 0.00070 0.34079 57 A30 0.08989 0.08989 0.00034 0.34079 58 A31 -0.00951 -0.00951 0.00042 0.37447 59 A32 -0.03491 -0.03491 -0.00859 0.39230 60 A33 -0.01187 -0.01187 -0.00523 0.41067 61 A34 -0.02124 -0.02124 -0.01238 0.43953 62 A35 0.04513 0.04513 0.00420 0.96195 63 A36 0.06295 0.06295 -0.00417 0.96196 64 A37 0.02811 0.02811 0.000001000.00000 65 A38 -0.03459 -0.03459 0.000001000.00000 66 A39 -0.01029 -0.01029 0.000001000.00000 67 A40 -0.02099 -0.02099 0.000001000.00000 68 A41 -0.01067 -0.01067 0.000001000.00000 69 A42 0.00663 0.00663 0.000001000.00000 70 A43 -0.00184 -0.00184 0.000001000.00000 71 A44 -0.00346 -0.00346 0.000001000.00000 72 A45 0.00878 0.00878 0.000001000.00000 73 A46 0.00131 0.00131 0.000001000.00000 74 A47 -0.09664 -0.09664 0.000001000.00000 75 A48 -0.14216 -0.14216 0.000001000.00000 76 A49 -0.01519 -0.01519 0.000001000.00000 77 A50 -0.00612 -0.00612 0.000001000.00000 78 A51 0.02137 0.02137 0.000001000.00000 79 A52 -0.01487 -0.01487 0.000001000.00000 80 A53 -0.00625 -0.00625 0.000001000.00000 81 A54 0.02105 0.02105 0.000001000.00000 82 D1 0.00171 0.00171 0.000001000.00000 83 D2 0.04802 0.04802 0.000001000.00000 84 D3 0.15279 0.15279 0.000001000.00000 85 D4 -0.00098 -0.00098 0.000001000.00000 86 D5 0.04532 0.04532 0.000001000.00000 87 D6 0.15010 0.15010 0.000001000.00000 88 D7 -0.07495 -0.07495 0.000001000.00000 89 D8 0.07612 0.07612 0.000001000.00000 90 D9 -0.00222 -0.00222 0.000001000.00000 91 D10 0.00008 0.00008 0.000001000.00000 92 D11 0.11690 0.11690 0.000001000.00000 93 D12 0.10446 0.10446 0.000001000.00000 94 D13 -0.00036 -0.00036 0.000001000.00000 95 D14 0.06555 0.06555 0.000001000.00000 96 D15 0.15489 0.15489 0.000001000.00000 97 D16 -0.07396 -0.07396 0.000001000.00000 98 D17 -0.00805 -0.00805 0.000001000.00000 99 D18 0.08129 0.08129 0.000001000.00000 100 D19 -0.15896 -0.15896 0.000001000.00000 101 D20 -0.09305 -0.09305 0.000001000.00000 102 D21 -0.00371 -0.00371 0.000001000.00000 103 D22 -0.01941 -0.01941 0.000001000.00000 104 D23 -0.00252 -0.00252 0.000001000.00000 105 D24 -0.00554 -0.00554 0.000001000.00000 106 D25 -0.00145 -0.00145 0.000001000.00000 107 D26 0.01545 0.01545 0.000001000.00000 108 D27 0.01243 0.01243 0.000001000.00000 109 D28 -0.01718 -0.01718 0.000001000.00000 110 D29 -0.00028 -0.00028 0.000001000.00000 111 D30 -0.00330 -0.00330 0.000001000.00000 112 D31 -0.00136 -0.00136 0.000001000.00000 113 D32 0.00322 0.00322 0.000001000.00000 114 D33 -0.01872 -0.01872 0.000001000.00000 115 D34 -0.01415 -0.01415 0.000001000.00000 116 D35 -0.16064 -0.16064 0.000001000.00000 117 D36 -0.15606 -0.15606 0.000001000.00000 118 D37 0.01071 0.01071 0.000001000.00000 119 D38 -0.01356 -0.01356 0.000001000.00000 120 D39 0.00111 0.00111 0.000001000.00000 121 D40 0.02896 0.02896 0.000001000.00000 122 D41 0.00470 0.00470 0.000001000.00000 123 D42 0.01936 0.01936 0.000001000.00000 124 D43 0.01998 0.01998 0.000001000.00000 125 D44 -0.00428 -0.00428 0.000001000.00000 126 D45 0.01038 0.01038 0.000001000.00000 127 D46 0.00223 0.00223 0.000001000.00000 128 D47 -0.02257 -0.02257 0.000001000.00000 129 D48 -0.00144 -0.00144 0.000001000.00000 130 D49 -0.02624 -0.02624 0.000001000.00000 131 D50 -0.06429 -0.06429 0.000001000.00000 132 D51 0.02897 0.02897 0.000001000.00000 133 D52 -0.09623 -0.09623 0.000001000.00000 134 D53 0.04030 0.04030 0.000001000.00000 135 D54 0.02841 0.02841 0.000001000.00000 136 D55 -0.09679 -0.09679 0.000001000.00000 137 D56 0.03974 0.03974 0.000001000.00000 138 D57 0.03410 0.03410 0.000001000.00000 139 D58 -0.09110 -0.09110 0.000001000.00000 140 D59 0.04543 0.04543 0.000001000.00000 141 D60 -0.06245 -0.06245 0.000001000.00000 142 D61 -0.06982 -0.06982 0.000001000.00000 143 D62 -0.06518 -0.06518 0.000001000.00000 144 D63 -0.06060 -0.06060 0.000001000.00000 145 D64 -0.06797 -0.06797 0.000001000.00000 146 D65 -0.06333 -0.06333 0.000001000.00000 147 D66 -0.06696 -0.06696 0.000001000.00000 148 D67 -0.07433 -0.07433 0.000001000.00000 149 D68 -0.06969 -0.06969 0.000001000.00000 150 D69 0.03591 0.03591 0.000001000.00000 151 D70 0.03824 0.03824 0.000001000.00000 152 D71 0.14076 0.14076 0.000001000.00000 153 D72 0.14309 0.14309 0.000001000.00000 154 D73 -0.00239 -0.00239 0.000001000.00000 155 D74 -0.00006 -0.00006 0.000001000.00000 156 D75 0.09187 0.09187 0.000001000.00000 157 D76 0.09257 0.09257 0.000001000.00000 158 D77 0.08908 0.08908 0.000001000.00000 159 D78 0.18322 0.18322 0.000001000.00000 160 D79 0.18392 0.18392 0.000001000.00000 161 D80 0.18043 0.18043 0.000001000.00000 162 D81 0.04069 0.04069 0.000001000.00000 163 D82 0.04139 0.04139 0.000001000.00000 164 D83 0.03790 0.03790 0.000001000.00000 165 D84 -0.06707 -0.06707 0.000001000.00000 166 D85 -0.06755 -0.06755 0.000001000.00000 167 D86 -0.15015 -0.15015 0.000001000.00000 168 D87 -0.15063 -0.15063 0.000001000.00000 169 D88 0.00461 0.00461 0.000001000.00000 170 D89 0.00413 0.00413 0.000001000.00000 171 D90 -0.08825 -0.08825 0.000001000.00000 172 D91 0.04577 0.04577 0.000001000.00000 173 D92 -0.07964 -0.07964 0.000001000.00000 174 D93 0.05438 0.05438 0.000001000.00000 175 D94 -0.08046 -0.08046 0.000001000.00000 176 D95 0.05356 0.05356 0.000001000.00000 177 D96 -0.01597 -0.01597 0.000001000.00000 178 D97 -0.01717 -0.01717 0.000001000.00000 179 D98 -0.01784 -0.01784 0.000001000.00000 180 D99 -0.01903 -0.01903 0.000001000.00000 RFO step: Lambda0=5.405538516D-02 Lambda=-7.67740356D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.02170669 RMS(Int)= 0.00069332 Iteration 2 RMS(Cart)= 0.00056407 RMS(Int)= 0.00046058 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00046058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88028 -0.02042 0.00000 -0.00826 -0.00871 2.87157 R2 2.76163 -0.02972 0.00000 -0.00374 -0.00586 2.75578 R3 2.30202 -0.00781 0.00000 -0.00115 -0.00115 2.30087 R4 4.00468 -0.00156 0.00000 -0.10640 -0.10523 3.89945 R5 2.72239 -0.00531 0.00000 -0.02520 -0.02504 2.69735 R6 3.66999 0.00165 0.00000 0.09498 0.09457 3.76456 R7 2.08954 -0.00610 0.00000 -0.00528 -0.00528 2.08425 R8 2.83196 -0.01871 0.00000 -0.00713 -0.00705 2.82491 R9 4.07608 -0.00457 0.00000 0.13722 0.13680 4.21287 R10 2.08959 -0.00849 0.00000 -0.00595 -0.00595 2.08365 R11 2.67048 -0.00786 0.00000 -0.00154 -0.00196 2.66852 R12 2.30202 0.00890 0.00000 0.00046 0.00046 2.30248 R13 4.35534 -0.00418 0.00000 -0.18543 -0.18470 4.17065 R14 2.82955 -0.00900 0.00000 -0.00807 -0.00781 2.82174 R15 2.86587 -0.00829 0.00000 -0.00103 -0.00073 2.86513 R16 2.12145 0.00039 0.00000 0.00092 0.00092 2.12237 R17 2.12028 0.00146 0.00000 0.00075 0.00075 2.12103 R18 2.68139 -0.00035 0.00000 -0.01904 -0.01891 2.66248 R19 2.09620 -0.00539 0.00000 -0.00361 -0.00361 2.09259 R20 2.87740 -0.01215 0.00000 -0.00897 -0.00916 2.86824 R21 2.69359 0.00301 0.00000 -0.01845 -0.01849 2.67511 R22 2.09618 -0.00481 0.00000 -0.00344 -0.00344 2.09274 R23 2.11889 0.00231 0.00000 0.00116 0.00116 2.12005 R24 2.06119 0.01382 0.00000 0.00589 0.00675 2.06794 R25 2.63767 -0.02783 0.00000 0.00699 0.00708 2.64474 R26 2.07196 0.00104 0.00000 0.00106 0.00106 2.07302 R27 2.07197 0.00114 0.00000 0.00108 0.00108 2.07305 A1 1.89442 0.00211 0.00000 -0.00278 -0.00207 1.89235 A2 2.32256 0.00299 0.00000 0.00288 0.00295 2.32551 A3 1.53063 0.00019 0.00000 0.01503 0.01492 1.54555 A4 2.06571 -0.00504 0.00000 -0.00010 -0.00087 2.06484 A5 1.74712 -0.00220 0.00000 0.01638 0.01635 1.76347 A6 1.86131 -0.00122 0.00000 0.00376 0.00324 1.86455 A7 1.75219 0.00778 0.00000 -0.02432 -0.02447 1.72772 A8 2.07621 -0.00034 0.00000 0.01001 0.00925 2.08546 A9 1.84382 -0.00104 0.00000 -0.00988 -0.00980 1.83402 A10 2.21409 -0.00283 0.00000 0.01725 0.01668 2.23077 A11 1.60776 0.00206 0.00000 -0.02334 -0.02304 1.58472 A12 1.86327 -0.00106 0.00000 0.00462 0.00447 1.86774 A13 1.95368 -0.00501 0.00000 -0.00156 -0.00174 1.95194 A14 2.15385 0.00028 0.00000 0.02129 0.02055 2.17440 A15 1.75680 0.00737 0.00000 -0.02652 -0.02664 1.73015 A16 2.13567 -0.00181 0.00000 0.00941 0.00788 2.14355 A17 1.50620 0.00242 0.00000 -0.03581 -0.03528 1.47092 A18 1.93936 -0.00452 0.00000 -0.00427 -0.00446 1.93490 A19 2.32770 0.00264 0.00000 0.00233 0.00242 2.33013 A20 2.01601 0.00191 0.00000 0.00197 0.00207 2.01807 A21 1.86583 0.00467 0.00000 -0.00149 -0.00136 1.86447 A22 1.62680 0.00314 0.00000 0.00115 0.00100 1.62781 A23 1.96651 -0.00082 0.00000 0.00439 0.00431 1.97082 A24 1.91762 -0.00222 0.00000 -0.00400 -0.00409 1.91353 A25 1.90390 -0.00047 0.00000 -0.00002 0.00010 1.90399 A26 1.88181 0.00402 0.00000 0.00196 0.00198 1.88380 A27 1.88722 0.00106 0.00000 0.00112 0.00114 1.88836 A28 1.90578 -0.00153 0.00000 -0.00359 -0.00361 1.90216 A29 1.74226 0.00125 0.00000 -0.01948 -0.01931 1.72295 A30 1.46337 0.01071 0.00000 -0.02852 -0.02825 1.43512 A31 1.97769 -0.00880 0.00000 -0.00580 -0.00577 1.97192 A32 2.08995 -0.00236 0.00000 0.01310 0.01216 2.10211 A33 1.97829 0.00139 0.00000 0.00679 0.00643 1.98472 A34 2.09271 -0.00089 0.00000 0.00883 0.00833 2.10104 A35 1.73810 0.00059 0.00000 -0.01924 -0.01919 1.71891 A36 1.59206 0.00857 0.00000 -0.01951 -0.01928 1.57278 A37 1.81252 -0.00252 0.00000 -0.01337 -0.01325 1.79927 A38 2.07610 0.00072 0.00000 0.01648 0.01568 2.09178 A39 1.96678 -0.00005 0.00000 0.00495 0.00457 1.97135 A40 2.13788 -0.00395 0.00000 0.00372 0.00326 2.14114 A41 2.01878 -0.00357 0.00000 0.00058 -0.00018 2.01859 A42 1.96617 -0.00107 0.00000 -0.00407 -0.00400 1.96217 A43 1.90134 -0.00017 0.00000 -0.00089 -0.00040 1.90094 A44 1.80889 0.00561 0.00000 0.00944 0.00964 1.81853 A45 1.87115 -0.00081 0.00000 -0.00288 -0.00240 1.86875 A46 1.89101 0.00035 0.00000 -0.00207 -0.00257 1.88843 A47 2.07347 -0.00208 0.00000 0.04118 0.03984 2.11331 A48 2.30934 -0.00410 0.00000 0.06354 0.06326 2.37260 A49 2.07242 0.00069 0.00000 0.00563 0.00537 2.07780 A50 2.09310 0.00044 0.00000 0.00357 0.00367 2.09677 A51 2.11726 -0.00125 0.00000 -0.00951 -0.00941 2.10785 A52 2.07815 -0.00170 0.00000 0.00454 0.00418 2.08233 A53 2.09460 0.00058 0.00000 0.00329 0.00346 2.09805 A54 2.10574 0.00084 0.00000 -0.00851 -0.00832 2.09741 D1 -0.02542 -0.00179 0.00000 -0.00628 -0.00622 -0.03164 D2 1.89333 -0.00031 0.00000 -0.02523 -0.02518 1.86815 D3 -2.67412 0.00658 0.00000 -0.06421 -0.06424 -2.73836 D4 -3.13134 -0.00353 0.00000 -0.00627 -0.00628 -3.13762 D5 -1.21259 -0.00204 0.00000 -0.02522 -0.02525 -1.23784 D6 0.50315 0.00484 0.00000 -0.06420 -0.06431 0.43883 D7 -1.35638 -0.00592 0.00000 0.03095 0.03108 -1.32529 D8 2.27811 0.00246 0.00000 -0.02697 -0.02695 2.25116 D9 0.03303 0.00114 0.00000 0.00486 0.00476 0.03778 D10 -3.13818 0.00275 0.00000 0.00493 0.00491 -3.13327 D11 -0.23354 0.00472 0.00000 -0.05307 -0.05457 -0.28812 D12 2.09472 0.00757 0.00000 -0.04516 -0.04600 2.04872 D13 0.00795 0.00168 0.00000 0.00501 0.00499 0.01294 D14 1.91450 0.00745 0.00000 -0.02433 -0.02461 1.88989 D15 -2.61459 0.00703 0.00000 -0.06111 -0.06157 -2.67616 D16 -1.84586 -0.00608 0.00000 0.03447 0.03469 -1.81118 D17 0.06069 -0.00031 0.00000 0.00513 0.00509 0.06578 D18 1.81478 -0.00073 0.00000 -0.03165 -0.03187 1.78291 D19 2.60569 -0.00658 0.00000 0.06575 0.06613 2.67182 D20 -1.77094 -0.00081 0.00000 0.03641 0.03653 -1.73442 D21 -0.01685 -0.00123 0.00000 -0.00037 -0.00043 -0.01728 D22 -0.92821 0.00282 0.00000 0.01070 0.01078 -0.91744 D23 -3.01642 0.00025 0.00000 0.00021 0.00050 -3.01592 D24 1.10323 0.00220 0.00000 0.00496 0.00513 1.10836 D25 1.00420 0.00406 0.00000 0.00281 0.00273 1.00693 D26 -1.08401 0.00148 0.00000 -0.00767 -0.00755 -1.09156 D27 3.03564 0.00343 0.00000 -0.00293 -0.00292 3.03272 D28 -3.02188 0.00153 0.00000 0.00945 0.00934 -3.01255 D29 1.17309 -0.00104 0.00000 -0.00103 -0.00094 1.17215 D30 -0.99044 0.00091 0.00000 0.00372 0.00368 -0.98675 D31 0.01283 -0.00124 0.00000 -0.00213 -0.00219 0.01064 D32 3.13692 0.00059 0.00000 0.00004 -0.00004 3.13688 D33 -2.02886 0.00149 0.00000 0.00941 0.00956 -2.01929 D34 1.09524 0.00332 0.00000 0.01159 0.01171 1.10695 D35 2.64203 -0.00576 0.00000 0.06751 0.06759 2.70962 D36 -0.51707 -0.00393 0.00000 0.06969 0.06974 -0.44732 D37 -1.06100 -0.00279 0.00000 -0.00820 -0.00825 -1.06925 D38 1.01933 -0.00374 0.00000 0.00168 0.00167 1.02100 D39 3.11319 -0.00115 0.00000 -0.00177 -0.00178 3.11141 D40 0.91268 -0.00207 0.00000 -0.01726 -0.01737 0.89531 D41 2.99301 -0.00302 0.00000 -0.00738 -0.00745 2.98557 D42 -1.19631 -0.00043 0.00000 -0.01083 -0.01090 -1.20721 D43 3.04642 -0.00316 0.00000 -0.01529 -0.01515 3.03126 D44 -1.15644 -0.00412 0.00000 -0.00542 -0.00523 -1.16167 D45 0.93742 -0.00152 0.00000 -0.00887 -0.00868 0.92874 D46 -0.02866 0.00002 0.00000 -0.00178 -0.00169 -0.03035 D47 1.08386 0.00371 0.00000 0.01423 0.01421 1.09807 D48 3.12703 -0.00148 0.00000 -0.00355 -0.00344 3.12359 D49 -2.04364 0.00221 0.00000 0.01246 0.01247 -2.03117 D50 -0.40321 -0.00914 0.00000 0.02272 0.02384 -0.37937 D51 0.86521 0.00604 0.00000 -0.00904 -0.00903 0.85618 D52 -0.67921 -0.00675 0.00000 0.03308 0.03325 -0.64596 D53 2.97377 -0.00297 0.00000 -0.02458 -0.02457 2.94921 D54 2.96382 0.00906 0.00000 -0.00643 -0.00652 2.95731 D55 1.41940 -0.00373 0.00000 0.03570 0.03577 1.45517 D56 -1.21080 0.00005 0.00000 -0.02197 -0.02205 -1.23285 D57 -1.23079 0.00555 0.00000 -0.01325 -0.01332 -1.24411 D58 -2.77521 -0.00724 0.00000 0.02887 0.02896 -2.74624 D59 0.87778 -0.00346 0.00000 -0.02879 -0.02886 0.84892 D60 0.25642 -0.00213 0.00000 0.02661 0.02667 0.28310 D61 2.33257 0.00188 0.00000 0.03648 0.03629 2.36886 D62 -1.85181 0.00151 0.00000 0.03065 0.03024 -1.82158 D63 -1.86267 -0.00158 0.00000 0.02751 0.02772 -1.83496 D64 0.21347 0.00243 0.00000 0.03738 0.03733 0.25081 D65 2.31228 0.00206 0.00000 0.03155 0.03128 2.34356 D66 2.36200 -0.00251 0.00000 0.03010 0.03030 2.39230 D67 -1.84504 0.00149 0.00000 0.03996 0.03991 -1.80512 D68 0.25377 0.00112 0.00000 0.03414 0.03386 0.28763 D69 -1.20599 0.00108 0.00000 -0.01242 -0.01242 -1.21841 D70 1.90576 -0.00365 0.00000 -0.02421 -0.02417 1.88159 D71 0.50127 0.00861 0.00000 -0.05129 -0.05152 0.44975 D72 -2.67017 0.00388 0.00000 -0.06307 -0.06327 -2.73344 D73 3.09797 0.00520 0.00000 0.00969 0.00970 3.10767 D74 -0.07347 0.00047 0.00000 -0.00209 -0.00205 -0.07552 D75 -1.36778 -0.00161 0.00000 -0.04106 -0.04101 -1.40879 D76 2.75461 -0.00221 0.00000 -0.04325 -0.04299 2.71162 D77 0.75669 -0.00480 0.00000 -0.04400 -0.04346 0.71323 D78 0.32137 0.00891 0.00000 -0.07104 -0.07131 0.25006 D79 -1.83943 0.00830 0.00000 -0.07324 -0.07329 -1.91272 D80 2.44584 0.00571 0.00000 -0.07399 -0.07376 2.37208 D81 3.00436 0.00097 0.00000 -0.01786 -0.01791 2.98645 D82 0.84356 0.00036 0.00000 -0.02006 -0.01989 0.82367 D83 -1.15436 -0.00223 0.00000 -0.02081 -0.02036 -1.17472 D84 1.22829 -0.00259 0.00000 0.02625 0.02619 1.25448 D85 -1.80995 0.00045 0.00000 0.03414 0.03399 -1.77595 D86 -0.54602 -0.00825 0.00000 0.05726 0.05758 -0.48845 D87 2.69893 -0.00521 0.00000 0.06515 0.06538 2.76430 D88 3.10106 -0.00073 0.00000 -0.00219 -0.00202 3.09904 D89 0.06283 0.00231 0.00000 0.00570 0.00578 0.06861 D90 1.79202 -0.00708 0.00000 0.03683 0.03819 1.83021 D91 1.01181 0.00346 0.00000 -0.01962 -0.02103 0.99078 D92 -0.40449 -0.00205 0.00000 0.03855 0.04021 -0.36428 D93 -1.18470 0.00849 0.00000 -0.01790 -0.01900 -1.20370 D94 -2.34661 -0.00828 0.00000 0.03002 0.03146 -2.31515 D95 -3.12681 0.00226 0.00000 -0.02643 -0.02776 3.12862 D96 0.13478 -0.00192 0.00000 0.00465 0.00465 0.13943 D97 -3.11085 -0.00500 0.00000 -0.00257 -0.00243 -3.11328 D98 -2.97654 0.00285 0.00000 0.01636 0.01624 -2.96030 D99 0.06102 -0.00023 0.00000 0.00915 0.00916 0.07018 Item Value Threshold Converged? Maximum Force 0.029723 0.000450 NO RMS Force 0.005650 0.000300 NO Maximum Displacement 0.120502 0.001800 NO RMS Displacement 0.021742 0.001200 NO Predicted change in Energy= 1.120015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.837364 5.375786 0.504961 2 6 0 -2.884588 3.906752 0.890715 3 6 0 -4.150730 3.407105 0.461017 4 6 0 -4.868514 4.541748 -0.196275 5 8 0 -4.074223 5.709297 -0.191869 6 8 0 -5.959534 4.648611 -0.728066 7 8 0 -1.996406 6.246290 0.637170 8 6 0 -3.358732 3.016299 -2.264565 9 6 0 -3.953348 2.048409 -1.295405 10 6 0 -1.572033 3.196068 -0.428626 11 6 0 -2.182595 3.780773 -1.689213 12 1 0 -3.001066 2.466175 -3.176055 13 1 0 -4.143291 3.758406 -2.570383 14 1 0 -1.322557 3.846286 -2.406615 15 1 0 -2.504725 4.798391 -1.447984 16 6 0 -3.128929 1.331168 -0.406043 17 6 0 -1.892070 1.873374 -0.038762 18 1 0 -0.627187 3.693787 -0.135470 19 1 0 -4.921920 1.625453 -1.625862 20 1 0 -1.223983 1.318533 0.631495 21 1 0 -3.473917 0.380943 0.019931 22 1 0 -2.263255 3.544793 1.727020 23 1 0 -4.676257 2.554424 0.922018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519571 0.000000 3 C 2.366975 1.427376 0.000000 4 C 2.304978 2.349623 1.494879 0.000000 5 O 1.458295 2.415862 2.394202 1.412122 0.000000 6 O 3.434689 3.553322 2.495401 1.218419 2.228667 7 O 1.217566 2.515271 3.568349 3.442252 2.300650 8 C 3.675497 3.312629 2.865098 2.980648 3.472784 9 C 3.944386 3.061831 2.229357 2.874431 3.825507 10 C 2.687716 1.992117 2.735996 3.568141 3.554339 11 C 2.790553 2.676694 2.938821 3.165772 3.088608 12 H 4.694946 4.315952 3.928787 4.083437 4.535953 13 H 3.712022 3.685857 3.051697 2.603069 3.077024 14 H 3.620951 3.649107 4.051512 4.235928 3.993441 15 H 2.063499 2.531567 2.879114 2.687032 2.207011 16 C 4.156185 2.893945 2.470907 3.657592 4.484134 17 C 3.668257 2.446150 2.775546 4.000531 4.415828 18 H 2.850290 2.488829 3.585155 4.325689 3.993434 19 H 4.790697 3.960834 2.850277 3.248283 4.410522 20 H 4.368101 3.086046 3.599589 4.935274 5.299113 21 H 5.058549 3.679253 3.132138 4.393626 5.366245 22 H 2.274987 1.102940 2.276902 3.388268 3.412743 23 H 3.393457 2.244961 1.102618 2.288449 3.399473 6 7 8 9 10 6 O 0.000000 7 O 4.485848 0.000000 8 C 3.433575 4.550697 0.000000 9 C 3.332822 5.018633 1.493202 0.000000 10 C 4.631382 3.258814 2.568128 2.781922 0.000000 11 C 3.992770 3.394922 1.516162 2.508334 1.517809 12 H 4.416809 5.462536 1.123110 2.149003 3.181705 13 H 2.735934 4.592067 1.122399 2.141433 3.393334 14 H 4.996279 3.934300 2.203421 3.374643 2.097013 15 H 3.532198 2.588951 2.138220 3.111944 2.115761 16 C 4.372808 5.150662 2.519242 1.408924 2.429462 17 C 4.972056 4.426078 2.900271 2.420466 1.415605 18 H 5.449475 2.997833 3.528933 3.887939 1.107429 19 H 3.319964 5.918790 2.187682 1.107350 3.888695 20 H 5.946702 4.987931 3.978282 3.419810 2.184063 21 H 4.995076 6.079994 3.489598 2.177248 3.426849 22 H 4.572564 2.925246 4.172784 3.772352 2.290460 23 H 2.958918 4.570844 3.479010 2.386548 3.445599 11 12 13 14 15 11 C 0.000000 12 H 2.146803 0.000000 13 H 2.149719 1.827943 0.000000 14 H 1.121884 2.305241 2.826850 0.000000 15 H 1.094306 2.944795 2.241930 1.795271 0.000000 16 C 2.922779 2.996257 3.406579 3.686609 3.673814 17 C 2.539008 3.379924 3.876912 3.134239 3.304085 18 H 2.200221 4.048146 4.277378 2.380103 2.543224 19 H 3.486161 2.607603 2.459242 4.300824 3.992745 20 H 3.516709 4.355748 4.972661 3.953399 4.251346 21 H 4.018399 3.845270 4.308717 4.746059 4.754783 22 H 3.425324 5.074242 4.695513 4.250030 3.422056 23 H 3.813241 4.428120 3.732357 4.898572 3.920185 16 17 18 19 20 16 C 0.000000 17 C 1.399536 0.000000 18 H 3.451650 2.218826 0.000000 19 H 2.188465 3.429335 4.994397 0.000000 20 H 2.169208 1.097011 2.566366 4.343340 0.000000 21 H 1.096995 2.175554 4.370693 2.520745 2.513024 22 H 3.193663 2.459555 2.483503 4.689796 2.690074 23 H 2.377882 3.023016 4.337211 2.723054 3.678318 21 22 23 21 H 0.000000 22 H 3.793390 0.000000 23 H 2.642613 2.729733 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622771 -0.936680 -0.196591 2 6 0 -0.362458 -0.795414 -1.033700 3 6 0 -0.075639 0.600391 -1.116573 4 6 0 -1.129084 1.310904 -0.329118 5 8 0 -2.037278 0.391519 0.240095 6 8 0 -1.341575 2.484491 -0.079943 7 8 0 -2.276291 -1.895663 0.171822 8 6 0 1.200124 0.750829 1.444400 9 6 0 1.708851 1.153945 0.099653 10 6 0 0.959312 -1.519747 0.268911 11 6 0 0.605857 -0.643959 1.457107 12 1 0 2.040689 0.775391 2.188861 13 1 0 0.404688 1.473657 1.767790 14 1 0 0.935940 -1.241679 2.347275 15 1 0 -0.485219 -0.564469 1.484320 16 6 0 2.334933 0.210625 -0.738939 17 6 0 2.018108 -1.144702 -0.592617 18 1 0 0.635812 -2.571211 0.396080 19 1 0 1.966828 2.228217 0.024737 20 1 0 2.514218 -1.897504 -1.217595 21 1 0 3.029920 0.543407 -1.519738 22 1 0 -0.101860 -1.583582 -1.759893 23 1 0 0.476731 1.077848 -1.942822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2110843 0.9129787 0.6913642 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5177948247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.004659 -0.000082 0.011519 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.279094475028E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029565666 -0.013042845 -0.001030655 2 6 0.004466702 0.017616485 -0.013924917 3 6 -0.010937129 0.011607405 -0.000972353 4 6 0.012562427 -0.004128120 0.010044093 5 8 0.029624492 -0.015284964 0.024132038 6 8 -0.007591152 0.001233676 -0.003992624 7 8 -0.008459982 0.000801218 -0.002169029 8 6 0.005425970 -0.000705268 0.008948207 9 6 0.016544257 -0.000129382 0.008110234 10 6 -0.023142726 -0.003537200 -0.003556286 11 6 0.021579222 -0.022905845 0.008345231 12 1 -0.004237189 -0.002296132 -0.000821647 13 1 -0.001826134 -0.000892321 -0.003097656 14 1 -0.003505431 -0.000031765 -0.007095579 15 1 -0.001116221 0.018965157 -0.009265939 16 6 0.016485302 0.002901684 -0.017835832 17 6 -0.000572462 -0.007746170 -0.014665772 18 1 -0.002573587 -0.005181359 0.002147475 19 1 -0.000759029 0.005292564 0.009480725 20 1 0.000333707 0.000448366 0.001861835 21 1 -0.000449572 -0.000260883 0.001701958 22 1 -0.010769264 0.005817973 0.003158282 23 1 -0.001516534 0.011457726 0.000498210 ------------------------------------------------------------------- Cartesian Forces: Max 0.029624492 RMS 0.010696250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027514931 RMS 0.005058844 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 --- -0.02551 0.00995 0.01054 0.01309 0.01588 Eigenvalues --- 0.01888 0.01970 0.02013 0.02312 0.02330 Eigenvalues --- 0.02913 0.02967 0.03237 0.03396 0.03637 Eigenvalues --- 0.03795 0.04020 0.04656 0.05097 0.05406 Eigenvalues --- 0.05635 0.06169 0.06506 0.06682 0.07250 Eigenvalues --- 0.07358 0.08439 0.08665 0.08850 0.09772 Eigenvalues --- 0.10431 0.11791 0.12544 0.14482 0.15881 Eigenvalues --- 0.15978 0.16941 0.17632 0.19527 0.23785 Eigenvalues --- 0.24995 0.26138 0.27201 0.27904 0.30093 Eigenvalues --- 0.30578 0.31299 0.31361 0.31436 0.31744 Eigenvalues --- 0.32678 0.32679 0.33039 0.33055 0.33526 Eigenvalues --- 0.34079 0.34079 0.37503 0.38643 0.40946 Eigenvalues --- 0.43176 0.96193 0.961951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R9 R4 R6 D78 1 0.38570 -0.31898 0.23996 -0.21739 0.18477 D79 D80 D19 D35 D86 1 0.18345 0.18177 -0.15949 -0.15843 -0.15556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00413 0.00413 0.01278 -0.02551 2 R2 -0.00801 -0.00801 0.00039 0.00995 3 R3 0.00086 0.00086 0.00010 0.01054 4 R4 0.23996 0.23996 -0.00049 0.01309 5 R5 0.05513 0.05513 -0.00098 0.01588 6 R6 -0.21739 -0.21739 0.00188 0.01888 7 R7 0.00815 0.00815 -0.00004 0.01970 8 R8 0.00298 0.00298 -0.00067 0.02013 9 R9 -0.31898 -0.31898 -0.00212 0.02312 10 R10 0.00810 0.00810 0.00079 0.02330 11 R11 -0.00131 -0.00131 -0.00154 0.02913 12 R12 0.00101 0.00101 0.00012 0.02967 13 R13 0.38570 0.38570 -0.00328 0.03237 14 R14 0.01264 0.01264 0.00258 0.03396 15 R15 0.00023 0.00023 0.00170 0.03637 16 R16 -0.00185 -0.00185 0.00244 0.03795 17 R17 -0.00070 -0.00070 0.00360 0.04020 18 R18 0.04243 0.04243 -0.00079 0.04656 19 R19 0.00471 0.00471 -0.00326 0.05097 20 R20 0.01566 0.01566 -0.00482 0.05406 21 R21 0.04334 0.04334 -0.00326 0.05635 22 R22 0.00472 0.00472 0.00570 0.06169 23 R23 -0.00108 -0.00108 0.00488 0.06506 24 R24 -0.00394 -0.00394 -0.00255 0.06682 25 R25 -0.03119 -0.03119 -0.00150 0.07250 26 R26 -0.00178 -0.00178 -0.00230 0.07358 27 R27 -0.00177 -0.00177 -0.00236 0.08439 28 A1 0.00835 0.00835 0.00203 0.08665 29 A2 -0.00329 -0.00329 0.00379 0.08850 30 A3 -0.03115 -0.03115 0.00234 0.09772 31 A4 -0.00506 -0.00506 0.01012 0.10431 32 A5 -0.03207 -0.03207 -0.00152 0.11791 33 A6 -0.01048 -0.01048 0.00040 0.12544 34 A7 0.06187 0.06187 -0.00447 0.14482 35 A8 -0.02238 -0.02238 0.00008 0.15881 36 A9 0.02453 0.02453 0.00051 0.15978 37 A10 -0.03792 -0.03792 0.00868 0.16941 38 A11 0.06114 0.06114 0.00090 0.17632 39 A12 -0.01004 -0.01004 -0.00264 0.19527 40 A13 -0.00478 -0.00478 0.00808 0.23785 41 A14 -0.04068 -0.04068 0.00063 0.24995 42 A15 0.06406 0.06406 -0.01432 0.26138 43 A16 -0.01897 -0.01897 0.00112 0.27201 44 A17 0.08470 0.08470 0.00000 0.27904 45 A18 0.00668 0.00668 0.00559 0.30093 46 A19 -0.00327 -0.00327 0.00935 0.30578 47 A20 -0.00338 -0.00338 0.00011 0.31299 48 A21 0.00546 0.00546 0.00063 0.31361 49 A22 0.00344 0.00344 0.00091 0.31436 50 A23 -0.01046 -0.01046 -0.00721 0.31744 51 A24 0.00328 0.00328 -0.00310 0.32678 52 A25 0.00110 0.00110 -0.00068 0.32679 53 A26 0.00197 0.00197 -0.00559 0.33039 54 A27 -0.00079 -0.00079 -0.00008 0.33055 55 A28 0.00536 0.00536 -0.00512 0.33526 56 A29 0.04727 0.04727 0.00070 0.34079 57 A30 0.08717 0.08717 0.00012 0.34079 58 A31 -0.00945 -0.00945 -0.00124 0.37503 59 A32 -0.03044 -0.03044 -0.00981 0.38643 60 A33 -0.01163 -0.01163 -0.00393 0.40946 61 A34 -0.01773 -0.01773 -0.00737 0.43176 62 A35 0.04605 0.04605 0.00005 0.96193 63 A36 0.06160 0.06160 0.00513 0.96195 64 A37 0.02736 0.02736 0.000001000.00000 65 A38 -0.03092 -0.03092 0.000001000.00000 66 A39 -0.01152 -0.01152 0.000001000.00000 67 A40 -0.01515 -0.01515 0.000001000.00000 68 A41 -0.00729 -0.00729 0.000001000.00000 69 A42 0.01023 0.01023 0.000001000.00000 70 A43 -0.00319 -0.00319 0.000001000.00000 71 A44 -0.00956 -0.00956 0.000001000.00000 72 A45 0.00783 0.00783 0.000001000.00000 73 A46 0.00243 0.00243 0.000001000.00000 74 A47 -0.09435 -0.09435 0.000001000.00000 75 A48 -0.14254 -0.14254 0.000001000.00000 76 A49 -0.01390 -0.01390 0.000001000.00000 77 A50 -0.00710 -0.00710 0.000001000.00000 78 A51 0.02095 0.02095 0.000001000.00000 79 A52 -0.01349 -0.01349 0.000001000.00000 80 A53 -0.00723 -0.00723 0.000001000.00000 81 A54 0.01985 0.01985 0.000001000.00000 82 D1 -0.00080 -0.00080 0.000001000.00000 83 D2 0.04595 0.04595 0.000001000.00000 84 D3 0.14878 0.14878 0.000001000.00000 85 D4 -0.00067 -0.00067 0.000001000.00000 86 D5 0.04608 0.04608 0.000001000.00000 87 D6 0.14890 0.14890 0.000001000.00000 88 D7 -0.07583 -0.07583 0.000001000.00000 89 D8 0.07374 0.07374 0.000001000.00000 90 D9 0.00100 0.00100 0.000001000.00000 91 D10 0.00089 0.00089 0.000001000.00000 92 D11 0.12471 0.12471 0.000001000.00000 93 D12 0.10875 0.10875 0.000001000.00000 94 D13 0.00047 0.00047 0.000001000.00000 95 D14 0.06787 0.06787 0.000001000.00000 96 D15 0.15511 0.15511 0.000001000.00000 97 D16 -0.07347 -0.07347 0.000001000.00000 98 D17 -0.00607 -0.00607 0.000001000.00000 99 D18 0.08118 0.08118 0.000001000.00000 100 D19 -0.15949 -0.15949 0.000001000.00000 101 D20 -0.09209 -0.09209 0.000001000.00000 102 D21 -0.00484 -0.00484 0.000001000.00000 103 D22 -0.02034 -0.02034 0.000001000.00000 104 D23 -0.00378 -0.00378 0.000001000.00000 105 D24 -0.00965 -0.00965 0.000001000.00000 106 D25 -0.00360 -0.00360 0.000001000.00000 107 D26 0.01296 0.01296 0.000001000.00000 108 D27 0.00709 0.00709 0.000001000.00000 109 D28 -0.01588 -0.01588 0.000001000.00000 110 D29 0.00068 0.00068 0.000001000.00000 111 D30 -0.00519 -0.00519 0.000001000.00000 112 D31 -0.00015 -0.00015 0.000001000.00000 113 D32 0.00284 0.00284 0.000001000.00000 114 D33 -0.01855 -0.01855 0.000001000.00000 115 D34 -0.01555 -0.01555 0.000001000.00000 116 D35 -0.15843 -0.15843 0.000001000.00000 117 D36 -0.15544 -0.15544 0.000001000.00000 118 D37 0.01105 0.01105 0.000001000.00000 119 D38 -0.01452 -0.01452 0.000001000.00000 120 D39 0.00114 0.00114 0.000001000.00000 121 D40 0.03015 0.03015 0.000001000.00000 122 D41 0.00458 0.00458 0.000001000.00000 123 D42 0.02024 0.02024 0.000001000.00000 124 D43 0.02060 0.02060 0.000001000.00000 125 D44 -0.00497 -0.00497 0.000001000.00000 126 D45 0.01069 0.01069 0.000001000.00000 127 D46 -0.00050 -0.00050 0.000001000.00000 128 D47 -0.02131 -0.02131 0.000001000.00000 129 D48 -0.00289 -0.00289 0.000001000.00000 130 D49 -0.02370 -0.02370 0.000001000.00000 131 D50 -0.07443 -0.07443 0.000001000.00000 132 D51 0.02548 0.02548 0.000001000.00000 133 D52 -0.10001 -0.10001 0.000001000.00000 134 D53 0.03751 0.03751 0.000001000.00000 135 D54 0.02335 0.02335 0.000001000.00000 136 D55 -0.10213 -0.10213 0.000001000.00000 137 D56 0.03539 0.03539 0.000001000.00000 138 D57 0.03250 0.03250 0.000001000.00000 139 D58 -0.09298 -0.09298 0.000001000.00000 140 D59 0.04454 0.04454 0.000001000.00000 141 D60 -0.05995 -0.05995 0.000001000.00000 142 D61 -0.07013 -0.07013 0.000001000.00000 143 D62 -0.06275 -0.06275 0.000001000.00000 144 D63 -0.05878 -0.05878 0.000001000.00000 145 D64 -0.06896 -0.06896 0.000001000.00000 146 D65 -0.06158 -0.06158 0.000001000.00000 147 D66 -0.06577 -0.06577 0.000001000.00000 148 D67 -0.07594 -0.07594 0.000001000.00000 149 D68 -0.06856 -0.06856 0.000001000.00000 150 D69 0.03344 0.03344 0.000001000.00000 151 D70 0.03246 0.03246 0.000001000.00000 152 D71 0.14114 0.14114 0.000001000.00000 153 D72 0.14016 0.14016 0.000001000.00000 154 D73 -0.00428 -0.00428 0.000001000.00000 155 D74 -0.00526 -0.00526 0.000001000.00000 156 D75 0.09174 0.09174 0.000001000.00000 157 D76 0.09043 0.09043 0.000001000.00000 158 D77 0.08874 0.08874 0.000001000.00000 159 D78 0.18477 0.18477 0.000001000.00000 160 D79 0.18345 0.18345 0.000001000.00000 161 D80 0.18177 0.18177 0.000001000.00000 162 D81 0.04157 0.04157 0.000001000.00000 163 D82 0.04026 0.04026 0.000001000.00000 164 D83 0.03857 0.03857 0.000001000.00000 165 D84 -0.06951 -0.06951 0.000001000.00000 166 D85 -0.06182 -0.06182 0.000001000.00000 167 D86 -0.15556 -0.15556 0.000001000.00000 168 D87 -0.14788 -0.14788 0.000001000.00000 169 D88 0.00170 0.00170 0.000001000.00000 170 D89 0.00938 0.00938 0.000001000.00000 171 D90 -0.09386 -0.09386 0.000001000.00000 172 D91 0.05825 0.05825 0.000001000.00000 173 D92 -0.08795 -0.08795 0.000001000.00000 174 D93 0.06416 0.06416 0.000001000.00000 175 D94 -0.08182 -0.08182 0.000001000.00000 176 D95 0.07029 0.07029 0.000001000.00000 177 D96 -0.01157 -0.01157 0.000001000.00000 178 D97 -0.02101 -0.02101 0.000001000.00000 179 D98 -0.00989 -0.00989 0.000001000.00000 180 D99 -0.01933 -0.01933 0.000001000.00000 RFO step: Lambda0=5.304171851D-03 Lambda=-7.14286450D-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)= 0.02341016 RMS(Int)= 0.00053683 Iteration 2 RMS(Cart)= 0.00044429 RMS(Int)= 0.00029353 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00029353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87157 -0.01744 0.00000 -0.02867 -0.02907 2.84250 R2 2.75578 -0.02751 0.00000 -0.03780 -0.03873 2.71705 R3 2.30087 -0.00551 0.00000 -0.00244 -0.00244 2.29843 R4 3.89945 0.00113 0.00000 -0.05017 -0.05002 3.84943 R5 2.69735 -0.01021 0.00000 -0.03134 -0.03060 2.66675 R6 3.76456 0.01470 0.00000 0.14498 0.14520 3.90975 R7 2.08425 -0.00558 0.00000 -0.00974 -0.00974 2.07451 R8 2.82491 -0.01603 0.00000 -0.01968 -0.01966 2.80525 R9 4.21287 0.00625 0.00000 0.16494 0.16481 4.37768 R10 2.08365 -0.00793 0.00000 -0.01256 -0.01256 2.07109 R11 2.66852 -0.00602 0.00000 -0.00769 -0.00800 2.66053 R12 2.30248 0.00865 0.00000 0.00324 0.00324 2.30572 R13 4.17065 -0.00116 0.00000 -0.13888 -0.13837 4.03228 R14 2.82174 -0.00731 0.00000 -0.01066 -0.01045 2.81129 R15 2.86513 -0.00702 0.00000 -0.00052 -0.00043 2.86470 R16 2.12237 0.00044 0.00000 0.00129 0.00129 2.12366 R17 2.12103 0.00153 0.00000 0.00224 0.00224 2.12326 R18 2.66248 -0.00913 0.00000 -0.02758 -0.02787 2.63461 R19 2.09259 -0.00419 0.00000 -0.00662 -0.00662 2.08597 R20 2.86824 -0.01128 0.00000 -0.01651 -0.01655 2.85169 R21 2.67511 -0.00530 0.00000 -0.02525 -0.02537 2.64974 R22 2.09274 -0.00396 0.00000 -0.00643 -0.00643 2.08630 R23 2.12005 0.00185 0.00000 0.00264 0.00264 2.12270 R24 2.06794 0.01422 0.00000 0.02526 0.02576 2.09370 R25 2.64474 -0.01618 0.00000 -0.00304 -0.00346 2.64128 R26 2.07302 0.00103 0.00000 0.00188 0.00188 2.07490 R27 2.07305 0.00111 0.00000 0.00198 0.00198 2.07503 A1 1.89235 0.00144 0.00000 0.00195 0.00231 1.89466 A2 2.32551 0.00338 0.00000 0.01027 0.01007 2.33558 A3 1.54555 0.00032 0.00000 0.01493 0.01460 1.56015 A4 2.06484 -0.00476 0.00000 -0.01179 -0.01204 2.05279 A5 1.76347 -0.00228 0.00000 0.02140 0.02110 1.78457 A6 1.86455 -0.00012 0.00000 0.00121 0.00093 1.86548 A7 1.72772 0.00604 0.00000 -0.01574 -0.01587 1.71185 A8 2.08546 -0.00014 0.00000 0.00399 0.00396 2.08942 A9 1.83402 -0.00131 0.00000 -0.00827 -0.00810 1.82592 A10 2.23077 -0.00273 0.00000 0.00595 0.00596 2.23673 A11 1.58472 0.00201 0.00000 -0.00062 -0.00065 1.58407 A12 1.86774 -0.00029 0.00000 0.00421 0.00390 1.87164 A13 1.95194 -0.00416 0.00000 -0.01733 -0.01703 1.93491 A14 2.17440 0.00004 0.00000 0.02446 0.02397 2.19837 A15 1.73015 0.00569 0.00000 -0.01889 -0.01933 1.71082 A16 2.14355 -0.00147 0.00000 -0.00351 -0.00441 2.13914 A17 1.47092 0.00199 0.00000 -0.01837 -0.01801 1.45291 A18 1.93490 -0.00478 0.00000 -0.01164 -0.01165 1.92325 A19 2.33013 0.00302 0.00000 0.00694 0.00690 2.33703 A20 2.01807 0.00178 0.00000 0.00488 0.00484 2.02291 A21 1.86447 0.00373 0.00000 0.00392 0.00400 1.86847 A22 1.62781 0.00239 0.00000 0.00428 0.00393 1.63173 A23 1.97082 -0.00086 0.00000 0.00420 0.00418 1.97500 A24 1.91353 -0.00214 0.00000 -0.01598 -0.01617 1.89737 A25 1.90399 -0.00029 0.00000 0.00291 0.00301 1.90701 A26 1.88380 0.00361 0.00000 0.01269 0.01296 1.89675 A27 1.88836 0.00115 0.00000 0.00704 0.00678 1.89514 A28 1.90216 -0.00146 0.00000 -0.01117 -0.01125 1.89091 A29 1.72295 0.00026 0.00000 -0.01691 -0.01716 1.70579 A30 1.43512 0.01012 0.00000 0.01288 0.01282 1.44794 A31 1.97192 -0.00819 0.00000 -0.03778 -0.03746 1.93446 A32 2.10211 -0.00165 0.00000 0.00337 0.00344 2.10555 A33 1.98472 0.00140 0.00000 0.01076 0.00995 1.99467 A34 2.10104 -0.00096 0.00000 0.00506 0.00484 2.10587 A35 1.71891 -0.00104 0.00000 -0.01640 -0.01680 1.70211 A36 1.57278 0.00832 0.00000 0.01207 0.01205 1.58483 A37 1.79927 -0.00237 0.00000 -0.01699 -0.01655 1.78272 A38 2.09178 0.00117 0.00000 0.01594 0.01619 2.10797 A39 1.97135 0.00034 0.00000 0.00764 0.00746 1.97881 A40 2.14114 -0.00372 0.00000 -0.01488 -0.01519 2.12595 A41 2.01859 -0.00296 0.00000 -0.01147 -0.01199 2.00660 A42 1.96217 -0.00098 0.00000 -0.01098 -0.01082 1.95136 A43 1.90094 -0.00050 0.00000 -0.00599 -0.00575 1.89520 A44 1.81853 0.00453 0.00000 0.03264 0.03292 1.85146 A45 1.86875 -0.00042 0.00000 0.00082 0.00093 1.86968 A46 1.88843 0.00065 0.00000 -0.00333 -0.00394 1.88449 A47 2.11331 0.00010 0.00000 0.03372 0.03342 2.14673 A48 2.37260 -0.00211 0.00000 0.05516 0.05520 2.42780 A49 2.07780 0.00087 0.00000 0.00328 0.00304 2.08084 A50 2.09677 0.00006 0.00000 0.00442 0.00423 2.10100 A51 2.10785 -0.00108 0.00000 -0.00908 -0.00927 2.09859 A52 2.08233 -0.00165 0.00000 -0.00205 -0.00202 2.08031 A53 2.09805 0.00033 0.00000 0.00377 0.00358 2.10164 A54 2.09741 0.00103 0.00000 -0.00438 -0.00455 2.09286 D1 -0.03164 -0.00117 0.00000 -0.01533 -0.01549 -0.04713 D2 1.86815 -0.00035 0.00000 -0.02981 -0.02984 1.83831 D3 -2.73836 0.00550 0.00000 -0.03888 -0.03908 -2.77745 D4 -3.13762 -0.00306 0.00000 -0.03073 -0.03085 3.11471 D5 -1.23784 -0.00225 0.00000 -0.04521 -0.04520 -1.28303 D6 0.43883 0.00361 0.00000 -0.05428 -0.05444 0.38439 D7 -1.32529 -0.00523 0.00000 0.01546 0.01540 -1.30989 D8 2.25116 0.00144 0.00000 -0.00809 -0.00819 2.24297 D9 0.03778 0.00072 0.00000 0.00797 0.00817 0.04595 D10 -3.13327 0.00246 0.00000 0.02118 0.02114 -3.11213 D11 -0.28812 0.00343 0.00000 -0.04827 -0.04897 -0.33709 D12 2.04872 0.00664 0.00000 -0.03074 -0.03085 2.01787 D13 0.01294 0.00108 0.00000 0.01596 0.01602 0.02896 D14 1.88989 0.00571 0.00000 -0.01166 -0.01194 1.87796 D15 -2.67616 0.00520 0.00000 -0.03656 -0.03701 -2.71317 D16 -1.81118 -0.00505 0.00000 0.03607 0.03624 -1.77493 D17 0.06578 -0.00042 0.00000 0.00845 0.00829 0.07406 D18 1.78291 -0.00092 0.00000 -0.01644 -0.01679 1.76612 D19 2.67182 -0.00537 0.00000 0.04129 0.04141 2.71323 D20 -1.73442 -0.00074 0.00000 0.01366 0.01346 -1.72096 D21 -0.01728 -0.00125 0.00000 -0.01123 -0.01162 -0.02890 D22 -0.91744 0.00237 0.00000 0.01510 0.01496 -0.90247 D23 -3.01592 -0.00017 0.00000 -0.00171 -0.00192 -3.01785 D24 1.10836 0.00173 0.00000 0.01303 0.01312 1.12148 D25 1.00693 0.00398 0.00000 0.00874 0.00852 1.01545 D26 -1.09156 0.00144 0.00000 -0.00808 -0.00836 -1.09992 D27 3.03272 0.00334 0.00000 0.00667 0.00668 3.03940 D28 -3.01255 0.00148 0.00000 0.01285 0.01269 -2.99986 D29 1.17215 -0.00106 0.00000 -0.00397 -0.00420 1.16795 D30 -0.98675 0.00084 0.00000 0.01078 0.01085 -0.97591 D31 0.01064 -0.00084 0.00000 -0.01198 -0.01187 -0.00123 D32 3.13688 0.00074 0.00000 0.00316 0.00335 3.14023 D33 -2.01929 0.00142 0.00000 0.01359 0.01351 -2.00578 D34 1.10695 0.00300 0.00000 0.02873 0.02873 1.13568 D35 2.70962 -0.00440 0.00000 0.04829 0.04793 2.75755 D36 -0.44732 -0.00282 0.00000 0.06343 0.06315 -0.38418 D37 -1.06925 -0.00299 0.00000 -0.02077 -0.02057 -1.08982 D38 1.02100 -0.00368 0.00000 -0.01491 -0.01476 1.00625 D39 3.11141 -0.00127 0.00000 -0.00734 -0.00760 3.10381 D40 0.89531 -0.00188 0.00000 -0.03138 -0.03105 0.86426 D41 2.98557 -0.00258 0.00000 -0.02552 -0.02524 2.96032 D42 -1.20721 -0.00017 0.00000 -0.01794 -0.01809 -1.22530 D43 3.03126 -0.00321 0.00000 -0.03695 -0.03683 2.99444 D44 -1.16167 -0.00391 0.00000 -0.03109 -0.03102 -1.19268 D45 0.92874 -0.00150 0.00000 -0.02351 -0.02386 0.90488 D46 -0.03035 0.00004 0.00000 0.00218 0.00198 -0.02837 D47 1.09807 0.00399 0.00000 0.02915 0.02926 1.12733 D48 3.12359 -0.00126 0.00000 -0.01005 -0.01026 3.11333 D49 -2.03117 0.00269 0.00000 0.01692 0.01702 -2.01415 D50 -0.37937 -0.00800 0.00000 0.00396 0.00426 -0.37511 D51 0.85618 0.00616 0.00000 0.01466 0.01428 0.87045 D52 -0.64596 -0.00560 0.00000 0.00906 0.00894 -0.63701 D53 2.94921 -0.00269 0.00000 -0.03512 -0.03546 2.91374 D54 2.95731 0.00869 0.00000 0.02241 0.02215 2.97945 D55 1.45517 -0.00307 0.00000 0.01680 0.01682 1.47199 D56 -1.23285 -0.00016 0.00000 -0.02737 -0.02759 -1.26044 D57 -1.24411 0.00546 0.00000 0.00102 0.00081 -1.24330 D58 -2.74624 -0.00630 0.00000 -0.00458 -0.00452 -2.75076 D59 0.84892 -0.00339 0.00000 -0.04876 -0.04893 0.79999 D60 0.28310 -0.00165 0.00000 0.01189 0.01178 0.29488 D61 2.36886 0.00143 0.00000 0.03834 0.03827 2.40713 D62 -1.82158 0.00129 0.00000 0.02320 0.02288 -1.79869 D63 -1.83496 -0.00091 0.00000 0.02054 0.02048 -1.81447 D64 0.25081 0.00217 0.00000 0.04699 0.04698 0.29778 D65 2.34356 0.00203 0.00000 0.03185 0.03159 2.37514 D66 2.39230 -0.00176 0.00000 0.02307 0.02301 2.41532 D67 -1.80512 0.00132 0.00000 0.04952 0.04951 -1.75561 D68 0.28763 0.00118 0.00000 0.03438 0.03412 0.32175 D69 -1.21841 0.00080 0.00000 -0.00381 -0.00350 -1.22191 D70 1.88159 -0.00333 0.00000 -0.04163 -0.04147 1.84012 D71 0.44975 0.00708 0.00000 -0.01631 -0.01629 0.43345 D72 -2.73344 0.00295 0.00000 -0.05413 -0.05425 -2.78769 D73 3.10767 0.00457 0.00000 0.03222 0.03222 3.13989 D74 -0.07552 0.00044 0.00000 -0.00560 -0.00574 -0.08126 D75 -1.40879 -0.00201 0.00000 -0.03403 -0.03361 -1.44239 D76 2.71162 -0.00230 0.00000 -0.03728 -0.03681 2.67481 D77 0.71323 -0.00490 0.00000 -0.04865 -0.04802 0.66521 D78 0.25006 0.00735 0.00000 -0.02637 -0.02638 0.22368 D79 -1.91272 0.00706 0.00000 -0.02962 -0.02958 -1.94230 D80 2.37208 0.00445 0.00000 -0.04099 -0.04079 2.33128 D81 2.98645 0.00107 0.00000 -0.00905 -0.00883 2.97762 D82 0.82367 0.00078 0.00000 -0.01230 -0.01203 0.81164 D83 -1.17472 -0.00182 0.00000 -0.02367 -0.02324 -1.19796 D84 1.25448 -0.00302 0.00000 0.01104 0.01074 1.26522 D85 -1.77595 -0.00006 0.00000 0.03864 0.03841 -1.73755 D86 -0.48845 -0.00678 0.00000 0.02136 0.02140 -0.46705 D87 2.76430 -0.00383 0.00000 0.04897 0.04907 2.81337 D88 3.09904 -0.00100 0.00000 -0.00405 -0.00390 3.09514 D89 0.06861 0.00196 0.00000 0.02355 0.02377 0.09238 D90 1.83021 -0.00697 0.00000 0.01795 0.01867 1.84888 D91 0.99078 0.00313 0.00000 -0.01713 -0.01775 0.97303 D92 -0.36428 -0.00276 0.00000 0.03525 0.03629 -0.32799 D93 -1.20370 0.00735 0.00000 0.00017 -0.00014 -1.20384 D94 -2.31515 -0.00806 0.00000 -0.00113 -0.00025 -2.31540 D95 3.12862 0.00204 0.00000 -0.03620 -0.03668 3.09193 D96 0.13943 -0.00140 0.00000 -0.00193 -0.00187 0.13756 D97 -3.11328 -0.00441 0.00000 -0.02900 -0.02887 3.14103 D98 -2.96030 0.00273 0.00000 0.03580 0.03571 -2.92459 D99 0.07018 -0.00028 0.00000 0.00873 0.00871 0.07888 Item Value Threshold Converged? Maximum Force 0.027515 0.000450 NO RMS Force 0.005059 0.000300 NO Maximum Displacement 0.086627 0.001800 NO RMS Displacement 0.023487 0.001200 NO Predicted change in Energy=-7.685548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840243 5.373956 0.516737 2 6 0 -2.910334 3.927815 0.924591 3 6 0 -4.165774 3.442704 0.500361 4 6 0 -4.854383 4.556563 -0.198780 5 8 0 -4.039859 5.704902 -0.203446 6 8 0 -5.938738 4.669959 -0.746541 7 8 0 -2.007222 6.249034 0.656890 8 6 0 -3.352495 3.003871 -2.266097 9 6 0 -3.930627 2.019448 -1.312245 10 6 0 -1.565412 3.171388 -0.453656 11 6 0 -2.184894 3.779025 -1.688261 12 1 0 -3.002145 2.455285 -3.182185 13 1 0 -4.149403 3.733594 -2.574127 14 1 0 -1.350394 3.892127 -2.431620 15 1 0 -2.536219 4.792766 -1.411805 16 6 0 -3.109079 1.314448 -0.433747 17 6 0 -1.875803 1.859994 -0.066333 18 1 0 -0.622889 3.659981 -0.150674 19 1 0 -4.908622 1.610038 -1.619462 20 1 0 -1.220028 1.314659 0.625261 21 1 0 -3.457957 0.378849 0.022897 22 1 0 -2.287804 3.565258 1.752927 23 1 0 -4.706898 2.593209 0.932449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504188 0.000000 3 C 2.342442 1.411181 0.000000 4 C 2.288418 2.331654 1.484474 0.000000 5 O 1.437800 2.388793 2.372497 1.407890 0.000000 6 O 3.419379 3.537610 2.490848 1.220134 2.229753 7 O 1.216276 2.505061 3.543915 3.420958 2.273295 8 C 3.691053 3.351070 2.916726 2.990036 3.467358 9 C 3.973265 3.112281 2.316569 2.920630 3.850187 10 C 2.723630 2.068952 2.783099 3.577849 3.550238 11 C 2.799161 2.715768 2.971038 3.154250 3.058526 12 H 4.714538 4.363757 3.986248 4.092292 4.528769 13 H 3.736058 3.716724 3.088262 2.610851 3.085156 14 H 3.620535 3.701194 4.089604 4.207730 3.934989 15 H 2.037029 2.519295 2.852103 2.626995 2.133790 16 C 4.177953 2.951994 2.553162 3.689526 4.493938 17 C 3.690263 2.515566 2.840789 4.020071 4.414211 18 H 2.880938 2.541719 3.608752 4.325704 3.982484 19 H 4.796730 3.979630 2.898990 3.271588 4.419023 20 H 4.372044 3.126551 3.636151 4.939385 5.283223 21 H 5.057326 3.702446 3.180596 4.410493 5.362527 22 H 2.259368 1.097786 2.260688 3.373304 3.387502 23 H 3.374874 2.238052 1.095973 2.270725 3.379029 6 7 8 9 10 6 O 0.000000 7 O 4.463173 0.000000 8 C 3.431261 4.569978 0.000000 9 C 3.373091 5.046422 1.487669 0.000000 10 C 4.632221 3.301578 2.550818 2.767377 0.000000 11 C 3.971391 3.410608 1.515933 2.507007 1.509049 12 H 4.411431 5.488251 1.123792 2.132770 3.165734 13 H 2.723705 4.621239 1.123583 2.139744 3.389613 14 H 4.949486 3.940219 2.196544 3.378983 2.116138 15 H 3.469120 2.584580 2.143890 3.105733 2.118816 16 C 4.400484 5.172399 2.504178 1.394175 2.414856 17 C 4.986585 4.450168 2.885834 2.408324 1.402182 18 H 5.443654 3.044953 3.515145 3.870623 1.104025 19 H 3.344585 5.926229 2.186879 1.103846 3.869622 20 H 5.950303 4.996872 3.969989 3.405584 2.175039 21 H 5.015968 6.079939 3.484445 2.167392 3.406920 22 H 4.560376 2.912503 4.195388 3.805742 2.354993 23 H 2.940974 4.552938 3.497677 2.443450 3.482027 11 12 13 14 15 11 C 0.000000 12 H 2.156848 0.000000 13 H 2.155486 1.822089 0.000000 14 H 1.123283 2.314334 2.807115 0.000000 15 H 1.107939 2.969031 2.252820 1.804814 0.000000 16 C 2.915830 2.977726 3.393488 3.705253 3.658341 17 C 2.531574 3.366237 3.868936 3.162310 3.293569 18 H 2.195041 4.037599 4.279584 2.405383 2.556264 19 H 3.482519 2.605994 2.448936 4.304477 3.975069 20 H 3.515175 4.355871 4.966746 4.000608 4.240192 21 H 4.013720 3.846024 4.298481 4.775940 4.731874 22 H 3.449357 5.108586 4.713521 4.300699 3.403530 23 H 3.825544 4.455941 3.729256 4.926486 3.878843 16 17 18 19 20 16 C 0.000000 17 C 1.397707 0.000000 18 H 3.429693 2.194734 0.000000 19 H 2.175235 3.416531 4.972637 0.000000 20 H 2.165644 1.098059 2.541493 4.328020 0.000000 21 H 1.097992 2.169093 4.339765 2.513483 2.499382 22 H 3.243791 2.527326 2.530733 4.697296 2.734405 23 H 2.460639 3.090351 4.357785 2.742183 3.726569 21 22 23 21 H 0.000000 22 H 3.809917 0.000000 23 H 2.700098 2.733145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631129 -0.930208 -0.185935 2 6 0 -0.411008 -0.790764 -1.054522 3 6 0 -0.133572 0.589366 -1.153022 4 6 0 -1.139924 1.300523 -0.325269 5 8 0 -2.020286 0.376814 0.269607 6 8 0 -1.346888 2.475326 -0.068891 7 8 0 -2.292230 -1.878804 0.191474 8 6 0 1.227356 0.764294 1.420802 9 6 0 1.748191 1.142596 0.079617 10 6 0 0.987161 -1.509721 0.290389 11 6 0 0.616629 -0.622783 1.453693 12 1 0 2.072997 0.802772 2.159936 13 1 0 0.446309 1.507049 1.738164 14 1 0 0.910089 -1.186015 2.380200 15 1 0 -0.486799 -0.523000 1.449356 16 6 0 2.354676 0.192562 -0.740952 17 6 0 2.031377 -1.157260 -0.576502 18 1 0 0.667126 -2.558395 0.419738 19 1 0 1.987290 2.214779 -0.028693 20 1 0 2.501905 -1.914984 -1.216964 21 1 0 3.020328 0.506449 -1.555795 22 1 0 -0.156380 -1.586259 -1.766903 23 1 0 0.413830 1.079294 -1.966336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182136 0.9009354 0.6882310 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2326277411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003821 -0.004421 0.000840 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.350798489663E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018576312 -0.006745832 -0.000324975 2 6 -0.013589525 0.009371978 0.001483861 3 6 0.000363773 0.010096215 0.010489783 4 6 0.000497537 -0.003564684 0.002687296 5 8 0.016681611 -0.003474851 0.017619786 6 8 -0.003819226 0.001240277 -0.002380550 7 8 -0.002109757 0.004467407 -0.000517273 8 6 0.002624584 0.001946917 0.005825759 9 6 0.016469013 -0.011906542 0.002641827 10 6 -0.003796026 -0.016817306 -0.013354953 11 6 0.013952036 -0.013982059 0.007479412 12 1 -0.002699361 -0.001554409 -0.000840759 13 1 -0.000921794 -0.000498137 -0.002369813 14 1 -0.003068040 -0.000596882 -0.003676083 15 1 0.002832157 0.010270873 -0.012820113 16 6 -0.008353184 0.001909326 -0.018043601 17 6 0.013004766 0.011246816 -0.006121089 18 1 -0.001786784 -0.002094871 0.003371582 19 1 -0.002130910 0.004040696 0.007513728 20 1 0.000657709 0.000291602 0.001293635 21 1 -0.000515321 -0.000584563 0.001215247 22 1 -0.005386394 0.001975806 0.000609574 23 1 -0.000330555 0.004962222 -0.001782279 ------------------------------------------------------------------- Cartesian Forces: Max 0.018576312 RMS 0.007749079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020048904 RMS 0.003456890 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 --- -0.02548 0.00989 0.01045 0.01299 0.01522 Eigenvalues --- 0.01820 0.01973 0.02021 0.02232 0.02318 Eigenvalues --- 0.02794 0.02958 0.03171 0.03400 0.03596 Eigenvalues --- 0.03673 0.04169 0.04714 0.05067 0.05323 Eigenvalues --- 0.05571 0.06428 0.06470 0.06811 0.07337 Eigenvalues --- 0.07459 0.08500 0.08733 0.08850 0.09782 Eigenvalues --- 0.10760 0.11776 0.12439 0.14412 0.15813 Eigenvalues --- 0.15940 0.16988 0.17545 0.19495 0.23839 Eigenvalues --- 0.24999 0.26109 0.27157 0.27969 0.30179 Eigenvalues --- 0.30417 0.31299 0.31361 0.31438 0.32023 Eigenvalues --- 0.32679 0.32689 0.33054 0.33059 0.33559 Eigenvalues --- 0.34079 0.34079 0.37558 0.38613 0.40926 Eigenvalues --- 0.43536 0.96193 0.962461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R9 R4 R6 D78 1 0.37974 -0.30936 0.24486 -0.20777 0.19025 D79 D80 D86 D19 D15 1 0.18755 0.18522 -0.16378 -0.16073 0.15761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00202 0.00202 0.00303 -0.02548 2 R2 -0.00879 -0.00879 0.00071 0.00989 3 R3 0.00051 0.00051 -0.00024 0.01045 4 R4 0.24486 0.24486 -0.00038 0.01299 5 R5 0.05029 0.05029 0.00127 0.01522 6 R6 -0.20777 -0.20777 0.00309 0.01820 7 R7 0.00705 0.00705 0.00032 0.01973 8 R8 -0.00077 -0.00077 -0.00032 0.02021 9 R9 -0.30936 -0.30936 0.00261 0.02232 10 R10 0.00656 0.00656 0.00004 0.02318 11 R11 -0.00145 -0.00145 -0.00351 0.02794 12 R12 0.00158 0.00158 -0.00141 0.02958 13 R13 0.37974 0.37974 -0.00236 0.03171 14 R14 0.01002 0.01002 -0.00185 0.03400 15 R15 -0.00036 -0.00036 0.00285 0.03596 16 R16 -0.00176 -0.00176 0.00245 0.03673 17 R17 -0.00039 -0.00039 -0.00046 0.04169 18 R18 0.04132 0.04132 0.00410 0.04714 19 R19 0.00390 0.00390 -0.00236 0.05067 20 R20 0.01516 0.01516 -0.00337 0.05323 21 R21 0.04243 0.04243 -0.00203 0.05571 22 R22 0.00395 0.00395 0.00411 0.06428 23 R23 -0.00072 -0.00072 0.00457 0.06470 24 R24 -0.00301 -0.00301 -0.00315 0.06811 25 R25 -0.03197 -0.03197 0.00193 0.07337 26 R26 -0.00158 -0.00158 -0.00106 0.07459 27 R27 -0.00156 -0.00156 0.00181 0.08500 28 A1 0.00824 0.00824 0.00132 0.08733 29 A2 -0.00266 -0.00266 0.00527 0.08850 30 A3 -0.02891 -0.02891 0.00117 0.09782 31 A4 -0.00557 -0.00557 0.00591 0.10760 32 A5 -0.03043 -0.03043 -0.00129 0.11776 33 A6 -0.01059 -0.01059 0.00056 0.12439 34 A7 0.06273 0.06273 -0.00352 0.14412 35 A8 -0.02220 -0.02220 -0.00007 0.15813 36 A9 0.02475 0.02475 0.00004 0.15940 37 A10 -0.03528 -0.03528 0.00574 0.16988 38 A11 0.06213 0.06213 -0.00041 0.17545 39 A12 -0.00864 -0.00864 -0.00270 0.19495 40 A13 -0.00786 -0.00786 0.00363 0.23839 41 A14 -0.03673 -0.03673 -0.00083 0.24999 42 A15 0.06542 0.06542 -0.00845 0.26109 43 A16 -0.01408 -0.01408 0.00140 0.27157 44 A17 0.08309 0.08309 -0.00134 0.27969 45 A18 0.00627 0.00627 0.00123 0.30179 46 A19 -0.00280 -0.00280 0.00644 0.30417 47 A20 -0.00346 -0.00346 0.00024 0.31299 48 A21 0.00449 0.00449 0.00046 0.31361 49 A22 0.00563 0.00563 0.00013 0.31438 50 A23 -0.01059 -0.01059 -0.00098 0.32023 51 A24 0.00306 0.00306 -0.00025 0.32679 52 A25 0.00111 0.00111 -0.00123 0.32689 53 A26 0.00148 0.00148 -0.00135 0.33054 54 A27 -0.00006 -0.00006 -0.00289 0.33059 55 A28 0.00567 0.00567 -0.00327 0.33559 56 A29 0.04841 0.04841 0.00058 0.34079 57 A30 0.09181 0.09181 0.00021 0.34079 58 A31 -0.01593 -0.01593 -0.00273 0.37558 59 A32 -0.03010 -0.03010 -0.00895 0.38613 60 A33 -0.00975 -0.00975 -0.00259 0.40926 61 A34 -0.01384 -0.01384 0.00289 0.43536 62 A35 0.04736 0.04736 0.00240 0.96193 63 A36 0.06531 0.06531 -0.00032 0.96246 64 A37 0.02538 0.02538 0.000001000.00000 65 A38 -0.02988 -0.02988 0.000001000.00000 66 A39 -0.01237 -0.01237 0.000001000.00000 67 A40 -0.01346 -0.01346 0.000001000.00000 68 A41 -0.00683 -0.00683 0.000001000.00000 69 A42 0.01170 0.01170 0.000001000.00000 70 A43 -0.00488 -0.00488 0.000001000.00000 71 A44 -0.01034 -0.01034 0.000001000.00000 72 A45 0.00763 0.00763 0.000001000.00000 73 A46 0.00324 0.00324 0.000001000.00000 74 A47 -0.09255 -0.09255 0.000001000.00000 75 A48 -0.14201 -0.14201 0.000001000.00000 76 A49 -0.01321 -0.01321 0.000001000.00000 77 A50 -0.00765 -0.00765 0.000001000.00000 78 A51 0.02017 0.02017 0.000001000.00000 79 A52 -0.01436 -0.01436 0.000001000.00000 80 A53 -0.00743 -0.00743 0.000001000.00000 81 A54 0.01940 0.01940 0.000001000.00000 82 D1 -0.00467 -0.00467 0.000001000.00000 83 D2 0.04221 0.04221 0.000001000.00000 84 D3 0.14723 0.14723 0.000001000.00000 85 D4 -0.00468 -0.00468 0.000001000.00000 86 D5 0.04220 0.04220 0.000001000.00000 87 D6 0.14722 0.14722 0.000001000.00000 88 D7 -0.07723 -0.07723 0.000001000.00000 89 D8 0.07467 0.07467 0.000001000.00000 90 D9 0.00437 0.00437 0.000001000.00000 91 D10 0.00438 0.00438 0.000001000.00000 92 D11 0.12965 0.12965 0.000001000.00000 93 D12 0.11218 0.11218 0.000001000.00000 94 D13 0.00326 0.00326 0.000001000.00000 95 D14 0.07117 0.07117 0.000001000.00000 96 D15 0.15761 0.15761 0.000001000.00000 97 D16 -0.07132 -0.07132 0.000001000.00000 98 D17 -0.00342 -0.00342 0.000001000.00000 99 D18 0.08302 0.08302 0.000001000.00000 100 D19 -0.16073 -0.16073 0.000001000.00000 101 D20 -0.09282 -0.09282 0.000001000.00000 102 D21 -0.00638 -0.00638 0.000001000.00000 103 D22 -0.01916 -0.01916 0.000001000.00000 104 D23 -0.00409 -0.00409 0.000001000.00000 105 D24 -0.01142 -0.01142 0.000001000.00000 106 D25 -0.00372 -0.00372 0.000001000.00000 107 D26 0.01135 0.01135 0.000001000.00000 108 D27 0.00402 0.00402 0.000001000.00000 109 D28 -0.01346 -0.01346 0.000001000.00000 110 D29 0.00161 0.00161 0.000001000.00000 111 D30 -0.00572 -0.00572 0.000001000.00000 112 D31 -0.00110 -0.00110 0.000001000.00000 113 D32 0.00246 0.00246 0.000001000.00000 114 D33 -0.01660 -0.01660 0.000001000.00000 115 D34 -0.01304 -0.01304 0.000001000.00000 116 D35 -0.15544 -0.15544 0.000001000.00000 117 D36 -0.15188 -0.15188 0.000001000.00000 118 D37 0.00798 0.00798 0.000001000.00000 119 D38 -0.01771 -0.01771 0.000001000.00000 120 D39 0.00001 0.00001 0.000001000.00000 121 D40 0.02657 0.02657 0.000001000.00000 122 D41 0.00087 0.00087 0.000001000.00000 123 D42 0.01860 0.01860 0.000001000.00000 124 D43 0.01662 0.01662 0.000001000.00000 125 D44 -0.00908 -0.00908 0.000001000.00000 126 D45 0.00865 0.00865 0.000001000.00000 127 D46 -0.00190 -0.00190 0.000001000.00000 128 D47 -0.01757 -0.01757 0.000001000.00000 129 D48 -0.00475 -0.00475 0.000001000.00000 130 D49 -0.02042 -0.02042 0.000001000.00000 131 D50 -0.08503 -0.08503 0.000001000.00000 132 D51 0.02713 0.02713 0.000001000.00000 133 D52 -0.10531 -0.10531 0.000001000.00000 134 D53 0.03277 0.03277 0.000001000.00000 135 D54 0.02426 0.02426 0.000001000.00000 136 D55 -0.10817 -0.10817 0.000001000.00000 137 D56 0.02991 0.02991 0.000001000.00000 138 D57 0.03347 0.03347 0.000001000.00000 139 D58 -0.09896 -0.09896 0.000001000.00000 140 D59 0.03912 0.03912 0.000001000.00000 141 D60 -0.05838 -0.05838 0.000001000.00000 142 D61 -0.06808 -0.06808 0.000001000.00000 143 D62 -0.06012 -0.06012 0.000001000.00000 144 D63 -0.05642 -0.05642 0.000001000.00000 145 D64 -0.06612 -0.06612 0.000001000.00000 146 D65 -0.05815 -0.05815 0.000001000.00000 147 D66 -0.06397 -0.06397 0.000001000.00000 148 D67 -0.07367 -0.07367 0.000001000.00000 149 D68 -0.06571 -0.06571 0.000001000.00000 150 D69 0.03271 0.03271 0.000001000.00000 151 D70 0.02371 0.02371 0.000001000.00000 152 D71 0.14492 0.14492 0.000001000.00000 153 D72 0.13592 0.13592 0.000001000.00000 154 D73 -0.00134 -0.00134 0.000001000.00000 155 D74 -0.01034 -0.01034 0.000001000.00000 156 D75 0.08997 0.08997 0.000001000.00000 157 D76 0.08727 0.08727 0.000001000.00000 158 D77 0.08494 0.08494 0.000001000.00000 159 D78 0.19025 0.19025 0.000001000.00000 160 D79 0.18755 0.18755 0.000001000.00000 161 D80 0.18522 0.18522 0.000001000.00000 162 D81 0.04155 0.04155 0.000001000.00000 163 D82 0.03885 0.03885 0.000001000.00000 164 D83 0.03652 0.03652 0.000001000.00000 165 D84 -0.07218 -0.07218 0.000001000.00000 166 D85 -0.05405 -0.05405 0.000001000.00000 167 D86 -0.16378 -0.16378 0.000001000.00000 168 D87 -0.14565 -0.14565 0.000001000.00000 169 D88 -0.00223 -0.00223 0.000001000.00000 170 D89 0.01590 0.01590 0.000001000.00000 171 D90 -0.10024 -0.10024 0.000001000.00000 172 D91 0.06812 0.06812 0.000001000.00000 173 D92 -0.09370 -0.09370 0.000001000.00000 174 D93 0.07466 0.07466 0.000001000.00000 175 D94 -0.08706 -0.08706 0.000001000.00000 176 D95 0.08130 0.08130 0.000001000.00000 177 D96 -0.00952 -0.00952 0.000001000.00000 178 D97 -0.02971 -0.02971 0.000001000.00000 179 D98 0.00076 0.00076 0.000001000.00000 180 D99 -0.01944 -0.01944 0.000001000.00000 RFO step: Lambda0=3.554665194D-04 Lambda=-5.05061872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02373132 RMS(Int)= 0.00029758 Iteration 2 RMS(Cart)= 0.00026394 RMS(Int)= 0.00015377 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 -0.00551 0.00000 -0.00935 -0.00938 2.83312 R2 2.71705 -0.01574 0.00000 -0.02917 -0.02923 2.68781 R3 2.29843 0.00171 0.00000 0.00241 0.00241 2.30084 R4 3.84943 0.00453 0.00000 0.07094 0.07088 3.92030 R5 2.66675 -0.01013 0.00000 -0.02844 -0.02811 2.63864 R6 3.90975 0.02005 0.00000 0.17002 0.17016 4.07992 R7 2.07451 -0.00325 0.00000 -0.00641 -0.00641 2.06810 R8 2.80525 -0.00446 0.00000 -0.00020 -0.00022 2.80503 R9 4.37768 0.00926 0.00000 0.13062 0.13064 4.50832 R10 2.07109 -0.00439 0.00000 -0.00780 -0.00780 2.06329 R11 2.66053 0.00054 0.00000 0.00313 0.00306 2.66359 R12 2.30572 0.00458 0.00000 0.00186 0.00186 2.30758 R13 4.03228 0.00401 0.00000 0.03288 0.03296 4.06524 R14 2.81129 -0.00212 0.00000 -0.00206 -0.00198 2.80930 R15 2.86470 -0.00244 0.00000 0.00389 0.00383 2.86852 R16 2.12366 0.00060 0.00000 0.00167 0.00167 2.12533 R17 2.12326 0.00098 0.00000 0.00171 0.00171 2.12497 R18 2.63461 -0.01423 0.00000 -0.02909 -0.02926 2.60535 R19 2.08597 -0.00170 0.00000 -0.00289 -0.00289 2.08308 R20 2.85169 -0.00721 0.00000 -0.01318 -0.01331 2.83838 R21 2.64974 -0.01326 0.00000 -0.03226 -0.03227 2.61747 R22 2.08630 -0.00153 0.00000 -0.00251 -0.00251 2.08380 R23 2.12270 0.00009 0.00000 -0.00066 -0.00066 2.12204 R24 2.09370 0.01046 0.00000 0.02016 0.02022 2.11392 R25 2.64128 0.00423 0.00000 0.01951 0.01933 2.66061 R26 2.07490 0.00117 0.00000 0.00259 0.00259 2.07749 R27 2.07503 0.00106 0.00000 0.00228 0.00228 2.07731 A1 1.89466 0.00060 0.00000 0.00193 0.00194 1.89660 A2 2.33558 0.00265 0.00000 0.01004 0.00974 2.34532 A3 1.56015 -0.00002 0.00000 0.00565 0.00564 1.56579 A4 2.05279 -0.00322 0.00000 -0.01146 -0.01157 2.04122 A5 1.78457 -0.00148 0.00000 0.01810 0.01796 1.80253 A6 1.86548 0.00102 0.00000 0.00223 0.00218 1.86767 A7 1.71185 0.00209 0.00000 -0.01150 -0.01147 1.70038 A8 2.08942 -0.00006 0.00000 0.00456 0.00455 2.09397 A9 1.82592 -0.00063 0.00000 -0.00138 -0.00128 1.82464 A10 2.23673 -0.00207 0.00000 -0.00231 -0.00230 2.23444 A11 1.58407 0.00113 0.00000 0.00195 0.00184 1.58591 A12 1.87164 0.00038 0.00000 0.00355 0.00341 1.87505 A13 1.93491 -0.00169 0.00000 -0.01719 -0.01696 1.91795 A14 2.19837 0.00016 0.00000 0.01802 0.01761 2.21598 A15 1.71082 0.00226 0.00000 -0.00639 -0.00666 1.70416 A16 2.13914 -0.00099 0.00000 -0.00520 -0.00560 2.13354 A17 1.45291 0.00042 0.00000 -0.01669 -0.01643 1.43649 A18 1.92325 -0.00389 0.00000 -0.01161 -0.01158 1.91167 A19 2.33703 0.00298 0.00000 0.00864 0.00858 2.34560 A20 2.02291 0.00091 0.00000 0.00297 0.00291 2.02582 A21 1.86847 0.00189 0.00000 0.00374 0.00377 1.87224 A22 1.63173 0.00093 0.00000 -0.00223 -0.00229 1.62944 A23 1.97500 -0.00042 0.00000 0.00538 0.00533 1.98033 A24 1.89737 -0.00141 0.00000 -0.01743 -0.01744 1.87993 A25 1.90701 0.00001 0.00000 0.00711 0.00702 1.91402 A26 1.89675 0.00215 0.00000 0.00657 0.00672 1.90348 A27 1.89514 0.00071 0.00000 0.00960 0.00938 1.90452 A28 1.89091 -0.00108 0.00000 -0.01206 -0.01208 1.87883 A29 1.70579 -0.00005 0.00000 -0.00569 -0.00588 1.69991 A30 1.44794 0.00564 0.00000 0.01799 0.01795 1.46589 A31 1.93446 -0.00583 0.00000 -0.05296 -0.05267 1.88179 A32 2.10555 -0.00086 0.00000 -0.00130 -0.00125 2.10430 A33 1.99467 0.00151 0.00000 0.01328 0.01251 2.00718 A34 2.10587 -0.00070 0.00000 0.00430 0.00420 2.11007 A35 1.70211 -0.00167 0.00000 -0.00729 -0.00744 1.69467 A36 1.58483 0.00373 0.00000 0.00361 0.00359 1.58841 A37 1.78272 -0.00093 0.00000 -0.01853 -0.01834 1.76438 A38 2.10797 0.00159 0.00000 0.01050 0.01060 2.11857 A39 1.97881 0.00075 0.00000 0.01158 0.01148 1.99029 A40 2.12595 -0.00285 0.00000 -0.01345 -0.01374 2.11222 A41 2.00660 -0.00151 0.00000 -0.00833 -0.00841 1.99819 A42 1.95136 -0.00034 0.00000 -0.01195 -0.01187 1.93949 A43 1.89520 -0.00104 0.00000 -0.00886 -0.00888 1.88631 A44 1.85146 0.00203 0.00000 0.02598 0.02604 1.87749 A45 1.86968 0.00069 0.00000 0.00505 0.00497 1.87465 A46 1.88449 0.00037 0.00000 -0.00049 -0.00078 1.88371 A47 2.14673 0.00097 0.00000 0.01197 0.01215 2.15887 A48 2.42780 -0.00046 0.00000 0.01715 0.01709 2.44489 A49 2.08084 -0.00009 0.00000 0.00172 0.00161 2.08245 A50 2.10100 0.00021 0.00000 0.00151 0.00129 2.10230 A51 2.09859 -0.00029 0.00000 -0.00563 -0.00584 2.09275 A52 2.08031 -0.00084 0.00000 -0.00232 -0.00227 2.07803 A53 2.10164 -0.00016 0.00000 -0.00038 -0.00063 2.10101 A54 2.09286 0.00078 0.00000 -0.00122 -0.00148 2.09138 D1 -0.04713 -0.00029 0.00000 -0.00734 -0.00746 -0.05458 D2 1.83831 0.00005 0.00000 -0.01247 -0.01248 1.82584 D3 -2.77745 0.00258 0.00000 -0.01605 -0.01622 -2.79366 D4 3.11471 -0.00176 0.00000 -0.03901 -0.03914 3.07557 D5 -1.28303 -0.00143 0.00000 -0.04414 -0.04416 -1.32719 D6 0.38439 0.00111 0.00000 -0.04772 -0.04790 0.33649 D7 -1.30989 -0.00315 0.00000 -0.00506 -0.00496 -1.31485 D8 2.24297 -0.00028 0.00000 -0.01377 -0.01372 2.22926 D9 0.04595 0.00016 0.00000 -0.00147 -0.00138 0.04457 D10 -3.11213 0.00143 0.00000 0.02457 0.02427 -3.08786 D11 -0.33709 0.00138 0.00000 -0.01608 -0.01605 -0.35314 D12 2.01787 0.00384 0.00000 -0.00029 -0.00014 2.01773 D13 0.02896 0.00019 0.00000 0.01247 0.01254 0.04150 D14 1.87796 0.00225 0.00000 -0.00061 -0.00076 1.87720 D15 -2.71317 0.00157 0.00000 -0.02753 -0.02780 -2.74097 D16 -1.77493 -0.00222 0.00000 0.02486 0.02488 -1.75006 D17 0.07406 -0.00016 0.00000 0.01179 0.01158 0.08565 D18 1.76612 -0.00084 0.00000 -0.01513 -0.01546 1.75066 D19 2.71323 -0.00226 0.00000 0.02447 0.02453 2.73776 D20 -1.72096 -0.00020 0.00000 0.01139 0.01123 -1.70973 D21 -0.02890 -0.00088 0.00000 -0.01553 -0.01581 -0.04471 D22 -0.90247 0.00074 0.00000 -0.00026 -0.00038 -0.90285 D23 -3.01785 -0.00132 0.00000 -0.01078 -0.01096 -3.02881 D24 1.12148 0.00079 0.00000 0.00506 0.00503 1.12651 D25 1.01545 0.00235 0.00000 -0.00201 -0.00210 1.01335 D26 -1.09992 0.00029 0.00000 -0.01253 -0.01269 -1.11261 D27 3.03940 0.00240 0.00000 0.00331 0.00331 3.04271 D28 -2.99986 0.00040 0.00000 -0.00410 -0.00419 -3.00405 D29 1.16795 -0.00166 0.00000 -0.01462 -0.01478 1.15317 D30 -0.97591 0.00045 0.00000 0.00122 0.00122 -0.97469 D31 -0.00123 -0.00018 0.00000 -0.01422 -0.01414 -0.01536 D32 3.14023 0.00041 0.00000 0.00168 0.00179 -3.14116 D33 -2.00578 0.00063 0.00000 0.00604 0.00601 -1.99977 D34 1.13568 0.00121 0.00000 0.02194 0.02194 1.15762 D35 2.75755 -0.00120 0.00000 0.03053 0.03025 2.78780 D36 -0.38418 -0.00061 0.00000 0.04643 0.04618 -0.33800 D37 -1.08982 -0.00148 0.00000 -0.01929 -0.01918 -1.10900 D38 1.00625 -0.00186 0.00000 -0.01870 -0.01855 0.98769 D39 3.10381 -0.00099 0.00000 -0.01161 -0.01184 3.09197 D40 0.86426 -0.00052 0.00000 -0.02359 -0.02347 0.84079 D41 2.96032 -0.00090 0.00000 -0.02300 -0.02285 2.93748 D42 -1.22530 -0.00003 0.00000 -0.01591 -0.01613 -1.24144 D43 2.99444 -0.00160 0.00000 -0.03005 -0.03008 2.96436 D44 -1.19268 -0.00198 0.00000 -0.02946 -0.02945 -1.22213 D45 0.90488 -0.00110 0.00000 -0.02237 -0.02274 0.88214 D46 -0.02837 -0.00003 0.00000 0.00940 0.00924 -0.01913 D47 1.12733 0.00252 0.00000 0.03024 0.03010 1.15744 D48 3.11333 -0.00050 0.00000 -0.00334 -0.00343 3.10990 D49 -2.01415 0.00205 0.00000 0.01750 0.01743 -1.99672 D50 -0.37511 -0.00530 0.00000 -0.02280 -0.02293 -0.39805 D51 0.87045 0.00401 0.00000 0.02764 0.02745 0.89790 D52 -0.63701 -0.00246 0.00000 0.01011 0.01007 -0.62694 D53 2.91374 -0.00222 0.00000 -0.03210 -0.03240 2.88135 D54 2.97945 0.00548 0.00000 0.02726 0.02718 3.00663 D55 1.47199 -0.00099 0.00000 0.00973 0.00981 1.48180 D56 -1.26044 -0.00075 0.00000 -0.03248 -0.03266 -1.29311 D57 -1.24330 0.00337 0.00000 0.00675 0.00668 -1.23662 D58 -2.75076 -0.00310 0.00000 -0.01078 -0.01070 -2.76146 D59 0.79999 -0.00286 0.00000 -0.05298 -0.05317 0.74683 D60 0.29488 -0.00059 0.00000 -0.00564 -0.00565 0.28922 D61 2.40713 0.00071 0.00000 0.01338 0.01341 2.42054 D62 -1.79869 0.00029 0.00000 -0.00018 -0.00016 -1.79886 D63 -1.81447 -0.00004 0.00000 0.00834 0.00828 -1.80619 D64 0.29778 0.00126 0.00000 0.02736 0.02734 0.32513 D65 2.37514 0.00083 0.00000 0.01380 0.01377 2.38892 D66 2.41532 -0.00034 0.00000 0.01373 0.01368 2.42900 D67 -1.75561 0.00096 0.00000 0.03274 0.03275 -1.72287 D68 0.32175 0.00053 0.00000 0.01918 0.01918 0.34092 D69 -1.22191 0.00003 0.00000 -0.01110 -0.01082 -1.23273 D70 1.84012 -0.00241 0.00000 -0.04599 -0.04581 1.79431 D71 0.43345 0.00333 0.00000 -0.00713 -0.00710 0.42636 D72 -2.78769 0.00089 0.00000 -0.04201 -0.04209 -2.82978 D73 3.13989 0.00358 0.00000 0.03972 0.03970 -3.10359 D74 -0.08126 0.00114 0.00000 0.00484 0.00471 -0.07655 D75 -1.44239 -0.00026 0.00000 0.00024 0.00043 -1.44196 D76 2.67481 -0.00034 0.00000 0.00147 0.00165 2.67647 D77 0.66521 -0.00204 0.00000 -0.01266 -0.01259 0.65262 D78 0.22368 0.00343 0.00000 0.00204 0.00206 0.22574 D79 -1.94230 0.00334 0.00000 0.00327 0.00328 -1.93902 D80 2.33128 0.00164 0.00000 -0.01087 -0.01096 2.32033 D81 2.97762 0.00141 0.00000 0.02151 0.02171 2.99933 D82 0.81164 0.00132 0.00000 0.02274 0.02293 0.83457 D83 -1.19796 -0.00038 0.00000 0.00860 0.00869 -1.18927 D84 1.26522 -0.00245 0.00000 -0.00282 -0.00306 1.26216 D85 -1.73755 -0.00066 0.00000 0.02954 0.02934 -1.70820 D86 -0.46705 -0.00294 0.00000 0.00235 0.00227 -0.46477 D87 2.81337 -0.00115 0.00000 0.03471 0.03468 2.84805 D88 3.09514 -0.00166 0.00000 -0.02495 -0.02485 3.07029 D89 0.09238 0.00013 0.00000 0.00741 0.00755 0.09993 D90 1.84888 -0.00477 0.00000 -0.01475 -0.01470 1.83418 D91 0.97303 0.00198 0.00000 0.00172 0.00163 0.97465 D92 -0.32799 -0.00272 0.00000 -0.00237 -0.00218 -0.33017 D93 -1.20384 0.00403 0.00000 0.01409 0.01415 -1.18970 D94 -2.31540 -0.00558 0.00000 -0.03465 -0.03450 -2.34990 D95 3.09193 0.00118 0.00000 -0.01818 -0.01818 3.07376 D96 0.13756 -0.00094 0.00000 -0.00193 -0.00191 0.13564 D97 3.14103 -0.00280 0.00000 -0.03405 -0.03407 3.10697 D98 -2.92459 0.00147 0.00000 0.03257 0.03255 -2.89204 D99 0.07888 -0.00039 0.00000 0.00045 0.00040 0.07929 Item Value Threshold Converged? Maximum Force 0.020049 0.000450 NO RMS Force 0.003457 0.000300 NO Maximum Displacement 0.090546 0.001800 NO RMS Displacement 0.023765 0.001200 NO Predicted change in Energy=-8.997969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854285 5.380019 0.541806 2 6 0 -2.943525 3.942038 0.956433 3 6 0 -4.188372 3.471555 0.533735 4 6 0 -4.859078 4.578862 -0.192444 5 8 0 -4.027626 5.717011 -0.188077 6 8 0 -5.936790 4.703705 -0.752870 7 8 0 -2.032859 6.263832 0.704805 8 6 0 -3.344323 2.989815 -2.271695 9 6 0 -3.911668 1.997288 -1.321405 10 6 0 -1.545968 3.148719 -0.485357 11 6 0 -2.168340 3.764920 -1.705594 12 1 0 -3.009294 2.432323 -3.189220 13 1 0 -4.145467 3.713557 -2.586081 14 1 0 -1.358301 3.889200 -2.473302 15 1 0 -2.530015 4.783821 -1.418575 16 6 0 -3.089751 1.301683 -0.460371 17 6 0 -1.845500 1.852711 -0.099134 18 1 0 -0.610256 3.635601 -0.163905 19 1 0 -4.906110 1.607284 -1.593588 20 1 0 -1.197792 1.320859 0.612196 21 1 0 -3.443091 0.380791 0.025123 22 1 0 -2.327704 3.571750 1.781871 23 1 0 -4.741111 2.621526 0.938783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499223 0.000000 3 C 2.328539 1.396307 0.000000 4 C 2.280388 2.322672 1.484355 0.000000 5 O 1.422330 2.373964 2.364091 1.409509 0.000000 6 O 3.411074 3.530083 2.496099 1.221117 2.233985 7 O 1.217553 2.506662 3.531617 3.410527 2.252853 8 C 3.724110 3.389421 2.968995 3.023712 3.499423 9 C 4.004058 3.147682 2.385702 2.972652 3.890272 10 C 2.783066 2.158999 2.850452 3.620470 3.583731 11 C 2.851293 2.778249 3.030047 3.192521 3.093616 12 H 4.757468 4.412483 4.041117 4.124318 4.564323 13 H 3.771992 3.747835 3.129482 2.643385 3.127001 14 H 3.681220 3.778730 4.150422 4.234782 3.960863 15 H 2.074535 2.553478 2.878143 2.640064 2.151234 16 C 4.206261 3.000032 2.627462 3.733925 4.522043 17 C 3.724293 2.585569 2.917230 4.064758 4.438739 18 H 2.928598 2.606377 3.649182 4.352360 4.001408 19 H 4.796188 3.975603 2.918245 3.285679 4.431371 20 H 4.384713 3.168069 3.684457 4.966592 5.289098 21 H 5.060231 3.714753 3.219775 4.435780 5.372372 22 H 2.254970 1.094394 2.242759 3.364528 3.372325 23 H 3.365559 2.230556 1.091848 2.263792 3.370594 6 7 8 9 10 6 O 0.000000 7 O 4.449662 0.000000 8 C 3.459065 4.615049 0.000000 9 C 3.427687 5.083193 1.486620 0.000000 10 C 4.665711 3.370086 2.539750 2.760671 0.000000 11 C 3.998776 3.474614 1.517957 2.512233 1.502008 12 H 4.434548 5.549534 1.124676 2.119497 3.156806 13 H 2.747707 4.668720 1.124488 2.144678 3.389613 14 H 4.958413 4.024210 2.189480 3.380218 2.129661 15 H 3.472131 2.635591 2.146944 3.111780 2.124337 16 C 4.445777 5.205534 2.489074 1.378693 2.407371 17 C 5.029333 4.487696 2.873934 2.404974 1.385108 18 H 5.464401 3.112242 3.512113 3.863055 1.102698 19 H 3.370004 5.934781 2.193262 1.102316 3.859372 20 H 5.980397 5.013871 3.963563 3.400220 2.160306 21 H 5.050880 6.087766 3.477374 2.155404 3.394273 22 H 4.553211 2.914500 4.219426 3.823375 2.435239 23 H 2.937143 4.544862 3.520486 2.487187 3.537661 11 12 13 14 15 11 C 0.000000 12 H 2.164294 0.000000 13 H 2.164930 1.815552 0.000000 14 H 1.122936 2.315342 2.794971 0.000000 15 H 1.118637 2.982355 2.262348 1.812653 0.000000 16 C 2.909831 2.954901 3.383831 3.707432 3.654689 17 C 2.518230 3.352461 3.864906 3.165647 3.286472 18 H 2.195712 4.044229 4.286108 2.440737 2.564777 19 H 3.487595 2.612402 2.449491 4.309058 3.970749 20 H 3.505360 4.355188 4.964148 4.017765 4.229771 21 H 4.009077 3.837833 4.291741 4.785123 4.722779 22 H 3.496444 5.145348 4.733220 4.375730 3.428251 23 H 3.862541 4.480558 3.737912 4.969177 3.888650 16 17 18 19 20 16 C 0.000000 17 C 1.407937 0.000000 18 H 3.418035 2.169959 0.000000 19 H 2.162575 3.414815 4.961091 0.000000 20 H 2.174920 1.099265 2.511088 4.324251 0.000000 21 H 1.099361 2.175841 4.319082 2.502984 2.503947 22 H 3.280483 2.593414 2.596102 4.679853 2.776932 23 H 2.535075 3.170633 4.394113 2.732913 3.788602 21 22 23 21 H 0.000000 22 H 3.809524 0.000000 23 H 2.746001 2.727316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635363 -0.944847 -0.172187 2 6 0 -0.448380 -0.780750 -1.073193 3 6 0 -0.201522 0.589555 -1.178073 4 6 0 -1.182168 1.285914 -0.308172 5 8 0 -2.028205 0.337525 0.301331 6 8 0 -1.404090 2.455695 -0.037082 7 8 0 -2.294684 -1.897334 0.202642 8 6 0 1.265219 0.786341 1.395810 9 6 0 1.766454 1.155767 0.045874 10 6 0 1.050013 -1.497597 0.306019 11 6 0 0.678181 -0.612000 1.460786 12 1 0 2.129276 0.855613 2.112402 13 1 0 0.487528 1.528054 1.726765 14 1 0 0.987142 -1.137198 2.404022 15 1 0 -0.436690 -0.520492 1.466960 16 6 0 2.365262 0.212620 -0.762022 17 6 0 2.061580 -1.149215 -0.573689 18 1 0 0.740234 -2.548803 0.428268 19 1 0 1.957809 2.231251 -0.101839 20 1 0 2.508905 -1.905574 -1.234147 21 1 0 2.988003 0.522692 -1.613281 22 1 0 -0.191325 -1.568685 -1.787881 23 1 0 0.329291 1.101335 -1.983337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172888 0.8801631 0.6783252 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6861050062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000935 -0.007676 -0.006327 Ang= 1.14 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) = -0.446340375494E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008044899 -0.002413771 0.001143133 2 6 -0.024097592 0.008456208 0.010871179 3 6 0.005170819 0.011744573 0.015151571 4 6 -0.003977760 -0.001894755 -0.001654908 5 8 0.006072482 -0.000464205 0.010306060 6 8 0.000706441 0.000622249 -0.000138823 7 8 -0.000450079 0.002277240 -0.000178673 8 6 0.000495680 0.002269811 0.003784953 9 6 0.014159141 -0.015618330 -0.004330708 10 6 0.010090611 -0.020431783 -0.020554975 11 6 0.004513176 -0.006494012 0.008402985 12 1 -0.001485217 -0.000750855 -0.000811428 13 1 0.000020541 -0.000370521 -0.000932739 14 1 -0.001876642 -0.000797869 -0.001401438 15 1 0.004984261 0.004582462 -0.012304553 16 6 -0.015075343 0.000832354 -0.012354000 17 6 0.012415218 0.015938244 0.000544089 18 1 -0.001895231 0.000375700 0.003485516 19 1 -0.002022329 0.003482107 0.005464413 20 1 0.000034588 -0.000599667 0.000357276 21 1 0.000528941 -0.000396448 0.000880740 22 1 -0.000533765 -0.000812162 -0.002314571 23 1 0.000266959 0.000463429 -0.003415098 ------------------------------------------------------------------- Cartesian Forces: Max 0.024097592 RMS 0.007656429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020452864 RMS 0.002767929 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 --- -0.00978 0.00177 0.01022 0.01118 0.01305 Eigenvalues --- 0.01537 0.01975 0.02008 0.02074 0.02337 Eigenvalues --- 0.02476 0.02911 0.03086 0.03371 0.03481 Eigenvalues --- 0.03624 0.04245 0.04455 0.05067 0.05386 Eigenvalues --- 0.05515 0.06385 0.06509 0.06889 0.07402 Eigenvalues --- 0.07553 0.08543 0.08657 0.08833 0.09837 Eigenvalues --- 0.10890 0.11755 0.12415 0.14347 0.15714 Eigenvalues --- 0.15893 0.17031 0.17544 0.19423 0.23948 Eigenvalues --- 0.24993 0.26042 0.27141 0.28042 0.30230 Eigenvalues --- 0.30415 0.31299 0.31362 0.31439 0.32110 Eigenvalues --- 0.32679 0.32692 0.33053 0.33071 0.33597 Eigenvalues --- 0.34079 0.34080 0.37603 0.38559 0.40895 Eigenvalues --- 0.43510 0.96188 0.962461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R9 R4 D78 D79 1 0.39143 -0.29222 0.26421 0.19484 0.19248 D80 R6 D86 D19 D15 1 0.18800 -0.18311 -0.16846 -0.15918 0.15674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00011 -0.00011 -0.00342 -0.00978 2 R2 -0.01613 -0.01613 0.01063 0.00177 3 R3 0.00087 0.00087 -0.00081 0.01022 4 R4 0.26421 0.26421 -0.00296 0.01118 5 R5 0.04426 0.04426 0.00197 0.01305 6 R6 -0.18311 -0.18311 0.00085 0.01537 7 R7 0.00595 0.00595 0.00017 0.01975 8 R8 -0.00155 -0.00155 0.00044 0.02008 9 R9 -0.29222 -0.29222 -0.00189 0.02074 10 R10 0.00516 0.00516 0.00055 0.02337 11 R11 -0.00062 -0.00062 -0.00210 0.02476 12 R12 0.00200 0.00200 -0.00057 0.02911 13 R13 0.39143 0.39143 -0.00132 0.03086 14 R14 0.00931 0.00931 -0.00220 0.03371 15 R15 0.00048 0.00048 0.00108 0.03481 16 R16 -0.00149 -0.00149 0.00033 0.03624 17 R17 -0.00007 -0.00007 0.00106 0.04245 18 R18 0.03792 0.03792 0.00341 0.04455 19 R19 0.00337 0.00337 0.00022 0.05067 20 R20 0.01325 0.01325 -0.00088 0.05386 21 R21 0.03763 0.03763 -0.00099 0.05515 22 R22 0.00349 0.00349 0.00388 0.06385 23 R23 -0.00078 -0.00078 0.00075 0.06509 24 R24 0.00106 0.00106 0.00116 0.06889 25 R25 -0.02866 -0.02866 -0.00119 0.07402 26 R26 -0.00114 -0.00114 -0.00034 0.07553 27 R27 -0.00117 -0.00117 0.00269 0.08543 28 A1 0.00936 0.00936 0.00222 0.08657 29 A2 -0.00040 -0.00040 0.00168 0.08833 30 A3 -0.02739 -0.02739 0.00042 0.09837 31 A4 -0.00901 -0.00901 0.00282 0.10890 32 A5 -0.02669 -0.02669 -0.00076 0.11755 33 A6 -0.01102 -0.01102 0.00051 0.12415 34 A7 0.06187 0.06187 -0.00202 0.14347 35 A8 -0.02108 -0.02108 0.00022 0.15714 36 A9 0.02545 0.02545 0.00033 0.15893 37 A10 -0.03479 -0.03479 0.00315 0.17031 38 A11 0.06311 0.06311 0.00039 0.17544 39 A12 -0.00740 -0.00740 -0.00233 0.19423 40 A13 -0.01236 -0.01236 0.00110 0.23948 41 A14 -0.03196 -0.03196 -0.00062 0.24993 42 A15 0.06634 0.06634 -0.00473 0.26042 43 A16 -0.01147 -0.01147 0.00114 0.27141 44 A17 0.08094 0.08094 -0.00197 0.28042 45 A18 0.00358 0.00358 -0.00044 0.30230 46 A19 -0.00098 -0.00098 0.00386 0.30415 47 A20 -0.00268 -0.00268 0.00021 0.31299 48 A21 0.00509 0.00509 0.00012 0.31362 49 A22 0.00612 0.00612 -0.00005 0.31439 50 A23 -0.00979 -0.00979 0.00095 0.32110 51 A24 0.00058 0.00058 -0.00016 0.32679 52 A25 0.00220 0.00220 -0.00030 0.32692 53 A26 0.00172 0.00172 -0.00056 0.33053 54 A27 0.00179 0.00179 -0.00123 0.33071 55 A28 0.00417 0.00417 -0.00183 0.33597 56 A29 0.04894 0.04894 0.00023 0.34079 57 A30 0.09723 0.09723 0.00022 0.34080 58 A31 -0.02657 -0.02657 -0.00268 0.37603 59 A32 -0.03070 -0.03070 -0.00609 0.38559 60 A33 -0.00593 -0.00593 -0.00226 0.40895 61 A34 -0.00967 -0.00967 0.00458 0.43510 62 A35 0.04782 0.04782 0.00016 0.96188 63 A36 0.06698 0.06698 0.00061 0.96246 64 A37 0.02216 0.02216 0.000001000.00000 65 A38 -0.02847 -0.02847 0.000001000.00000 66 A39 -0.01051 -0.01051 0.000001000.00000 67 A40 -0.01302 -0.01302 0.000001000.00000 68 A41 -0.00829 -0.00829 0.000001000.00000 69 A42 0.01075 0.01075 0.000001000.00000 70 A43 -0.00657 -0.00657 0.000001000.00000 71 A44 -0.00769 -0.00769 0.000001000.00000 72 A45 0.00939 0.00939 0.000001000.00000 73 A46 0.00310 0.00310 0.000001000.00000 74 A47 -0.09460 -0.09460 0.000001000.00000 75 A48 -0.14296 -0.14296 0.000001000.00000 76 A49 -0.01257 -0.01257 0.000001000.00000 77 A50 -0.00823 -0.00823 0.000001000.00000 78 A51 0.01903 0.01903 0.000001000.00000 79 A52 -0.01576 -0.01576 0.000001000.00000 80 A53 -0.00767 -0.00767 0.000001000.00000 81 A54 0.01921 0.01921 0.000001000.00000 82 D1 -0.00670 -0.00670 0.000001000.00000 83 D2 0.04045 0.04045 0.000001000.00000 84 D3 0.14693 0.14693 0.000001000.00000 85 D4 -0.01182 -0.01182 0.000001000.00000 86 D5 0.03533 0.03533 0.000001000.00000 87 D6 0.14181 0.14181 0.000001000.00000 88 D7 -0.07846 -0.07846 0.000001000.00000 89 D8 0.07516 0.07516 0.000001000.00000 90 D9 0.00483 0.00483 0.000001000.00000 91 D10 0.00890 0.00890 0.000001000.00000 92 D11 0.12892 0.12892 0.000001000.00000 93 D12 0.11307 0.11307 0.000001000.00000 94 D13 0.00586 0.00586 0.000001000.00000 95 D14 0.07316 0.07316 0.000001000.00000 96 D15 0.15674 0.15674 0.000001000.00000 97 D16 -0.06784 -0.06784 0.000001000.00000 98 D17 -0.00054 -0.00054 0.000001000.00000 99 D18 0.08304 0.08304 0.000001000.00000 100 D19 -0.15918 -0.15918 0.000001000.00000 101 D20 -0.09188 -0.09188 0.000001000.00000 102 D21 -0.00830 -0.00830 0.000001000.00000 103 D22 -0.01881 -0.01881 0.000001000.00000 104 D23 -0.00521 -0.00521 0.000001000.00000 105 D24 -0.01118 -0.01118 0.000001000.00000 106 D25 -0.00462 -0.00462 0.000001000.00000 107 D26 0.00898 0.00898 0.000001000.00000 108 D27 0.00300 0.00300 0.000001000.00000 109 D28 -0.01337 -0.01337 0.000001000.00000 110 D29 0.00023 0.00023 0.000001000.00000 111 D30 -0.00574 -0.00574 0.000001000.00000 112 D31 -0.00367 -0.00367 0.000001000.00000 113 D32 0.00194 0.00194 0.000001000.00000 114 D33 -0.01480 -0.01480 0.000001000.00000 115 D34 -0.00920 -0.00920 0.000001000.00000 116 D35 -0.15105 -0.15105 0.000001000.00000 117 D36 -0.14545 -0.14545 0.000001000.00000 118 D37 0.00412 0.00412 0.000001000.00000 119 D38 -0.02048 -0.02048 0.000001000.00000 120 D39 -0.00220 -0.00220 0.000001000.00000 121 D40 0.02179 0.02179 0.000001000.00000 122 D41 -0.00282 -0.00282 0.000001000.00000 123 D42 0.01546 0.01546 0.000001000.00000 124 D43 0.01115 0.01115 0.000001000.00000 125 D44 -0.01345 -0.01345 0.000001000.00000 126 D45 0.00483 0.00483 0.000001000.00000 127 D46 -0.00055 -0.00055 0.000001000.00000 128 D47 -0.01288 -0.01288 0.000001000.00000 129 D48 -0.00501 -0.00501 0.000001000.00000 130 D49 -0.01733 -0.01733 0.000001000.00000 131 D50 -0.09158 -0.09158 0.000001000.00000 132 D51 0.03246 0.03246 0.000001000.00000 133 D52 -0.10639 -0.10639 0.000001000.00000 134 D53 0.02738 0.02738 0.000001000.00000 135 D54 0.02886 0.02886 0.000001000.00000 136 D55 -0.11000 -0.11000 0.000001000.00000 137 D56 0.02378 0.02378 0.000001000.00000 138 D57 0.03534 0.03534 0.000001000.00000 139 D58 -0.10352 -0.10352 0.000001000.00000 140 D59 0.03026 0.03026 0.000001000.00000 141 D60 -0.05902 -0.05902 0.000001000.00000 142 D61 -0.06698 -0.06698 0.000001000.00000 143 D62 -0.06102 -0.06102 0.000001000.00000 144 D63 -0.05460 -0.05460 0.000001000.00000 145 D64 -0.06256 -0.06256 0.000001000.00000 146 D65 -0.05660 -0.05660 0.000001000.00000 147 D66 -0.06161 -0.06161 0.000001000.00000 148 D67 -0.06956 -0.06956 0.000001000.00000 149 D68 -0.06360 -0.06360 0.000001000.00000 150 D69 0.03106 0.03106 0.000001000.00000 151 D70 0.01456 0.01456 0.000001000.00000 152 D71 0.14635 0.14635 0.000001000.00000 153 D72 0.12985 0.12985 0.000001000.00000 154 D73 0.00507 0.00507 0.000001000.00000 155 D74 -0.01143 -0.01143 0.000001000.00000 156 D75 0.09077 0.09077 0.000001000.00000 157 D76 0.08842 0.08842 0.000001000.00000 158 D77 0.08393 0.08393 0.000001000.00000 159 D78 0.19484 0.19484 0.000001000.00000 160 D79 0.19248 0.19248 0.000001000.00000 161 D80 0.18800 0.18800 0.000001000.00000 162 D81 0.04474 0.04474 0.000001000.00000 163 D82 0.04238 0.04238 0.000001000.00000 164 D83 0.03790 0.03790 0.000001000.00000 165 D84 -0.07387 -0.07387 0.000001000.00000 166 D85 -0.04767 -0.04767 0.000001000.00000 167 D86 -0.16846 -0.16846 0.000001000.00000 168 D87 -0.14225 -0.14225 0.000001000.00000 169 D88 -0.00816 -0.00816 0.000001000.00000 170 D89 0.01805 0.01805 0.000001000.00000 171 D90 -0.10408 -0.10408 0.000001000.00000 172 D91 0.07046 0.07046 0.000001000.00000 173 D92 -0.09580 -0.09580 0.000001000.00000 174 D93 0.07873 0.07873 0.000001000.00000 175 D94 -0.09320 -0.09320 0.000001000.00000 176 D95 0.08134 0.08134 0.000001000.00000 177 D96 -0.00962 -0.00962 0.000001000.00000 178 D97 -0.03835 -0.03835 0.000001000.00000 179 D98 0.00859 0.00859 0.000001000.00000 180 D99 -0.02013 -0.02013 0.000001000.00000 RFO step: Lambda0=1.079034246D-03 Lambda=-1.10501535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02622224 RMS(Int)= 0.00046078 Iteration 2 RMS(Cart)= 0.00032913 RMS(Int)= 0.00033129 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00033129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83312 -0.00189 0.00000 -0.00134 -0.00162 2.83150 R2 2.68781 -0.00750 0.00000 -0.01038 -0.01196 2.67585 R3 2.30084 0.00133 0.00000 0.00090 0.00090 2.30174 R4 3.92030 0.00553 0.00000 0.16714 0.16812 4.08843 R5 2.63864 -0.00989 0.00000 -0.01968 -0.01972 2.61891 R6 4.07992 0.02045 0.00000 0.14257 0.14227 4.22219 R7 2.06810 -0.00177 0.00000 -0.00173 -0.00173 2.06638 R8 2.80503 -0.00058 0.00000 0.00609 0.00606 2.81109 R9 4.50832 0.01045 0.00000 0.07152 0.07131 4.57963 R10 2.06329 -0.00176 0.00000 -0.00027 -0.00027 2.06302 R11 2.66359 0.00055 0.00000 0.00234 0.00229 2.66588 R12 2.30758 -0.00050 0.00000 -0.00272 -0.00272 2.30485 R13 4.06524 0.00514 0.00000 0.16922 0.16975 4.23499 R14 2.80930 -0.00073 0.00000 -0.00003 0.00010 2.80940 R15 2.86852 -0.00070 0.00000 0.00346 0.00356 2.87209 R16 2.12533 0.00059 0.00000 0.00127 0.00127 2.12660 R17 2.12497 0.00001 0.00000 -0.00128 -0.00128 2.12369 R18 2.60535 -0.01187 0.00000 -0.01222 -0.01223 2.59312 R19 2.08308 -0.00076 0.00000 -0.00045 -0.00045 2.08263 R20 2.83838 -0.00500 0.00000 -0.00745 -0.00767 2.83071 R21 2.61747 -0.01209 0.00000 -0.01718 -0.01715 2.60033 R22 2.08380 -0.00043 0.00000 0.00055 0.00055 2.08435 R23 2.12204 -0.00048 0.00000 -0.00189 -0.00189 2.12015 R24 2.11392 0.00621 0.00000 0.00421 0.00473 2.11865 R25 2.66061 0.00910 0.00000 0.01877 0.01880 2.67942 R26 2.07749 0.00055 0.00000 0.00039 0.00039 2.07788 R27 2.07731 0.00054 0.00000 0.00047 0.00047 2.07778 A1 1.89660 -0.00019 0.00000 0.00074 0.00113 1.89773 A2 2.34532 0.00139 0.00000 0.00222 0.00234 2.34766 A3 1.56579 0.00039 0.00000 -0.00156 -0.00125 1.56455 A4 2.04122 -0.00120 0.00000 -0.00315 -0.00384 2.03738 A5 1.80253 -0.00130 0.00000 0.00333 0.00348 1.80601 A6 1.86767 0.00148 0.00000 0.00265 0.00234 1.87001 A7 1.70038 -0.00016 0.00000 -0.00299 -0.00294 1.69744 A8 2.09397 -0.00020 0.00000 0.00033 0.00050 2.09447 A9 1.82464 -0.00044 0.00000 0.00337 0.00352 1.82816 A10 2.23444 -0.00106 0.00000 -0.00280 -0.00263 2.23181 A11 1.58591 0.00006 0.00000 -0.00100 -0.00121 1.58469 A12 1.87505 0.00069 0.00000 0.00165 0.00160 1.87665 A13 1.91795 -0.00031 0.00000 -0.01410 -0.01423 1.90372 A14 2.21598 0.00036 0.00000 0.00995 0.00983 2.22581 A15 1.70416 0.00027 0.00000 0.00743 0.00732 1.71149 A16 2.13354 -0.00080 0.00000 -0.00535 -0.00532 2.12822 A17 1.43649 -0.00072 0.00000 -0.01007 -0.00981 1.42668 A18 1.91167 -0.00247 0.00000 -0.00544 -0.00580 1.90587 A19 2.34560 0.00212 0.00000 0.00498 0.00514 2.35074 A20 2.02582 0.00035 0.00000 0.00031 0.00046 2.02628 A21 1.87224 0.00051 0.00000 0.00034 0.00053 1.87277 A22 1.62944 0.00041 0.00000 -0.00752 -0.00745 1.62199 A23 1.98033 -0.00002 0.00000 0.00294 0.00301 1.98333 A24 1.87993 -0.00076 0.00000 -0.00960 -0.00969 1.87024 A25 1.91402 0.00010 0.00000 0.00629 0.00626 1.92028 A26 1.90348 0.00100 0.00000 -0.00230 -0.00225 1.90123 A27 1.90452 0.00021 0.00000 0.00764 0.00748 1.91200 A28 1.87883 -0.00057 0.00000 -0.00577 -0.00573 1.87310 A29 1.69991 -0.00045 0.00000 0.00257 0.00247 1.70238 A30 1.46589 0.00274 0.00000 0.02493 0.02494 1.49084 A31 1.88179 -0.00381 0.00000 -0.05065 -0.05056 1.83124 A32 2.10430 -0.00016 0.00000 -0.00291 -0.00304 2.10126 A33 2.00718 0.00109 0.00000 0.00621 0.00583 2.01301 A34 2.11007 -0.00043 0.00000 0.00495 0.00521 2.11528 A35 1.69467 -0.00204 0.00000 0.00193 0.00187 1.69655 A36 1.58841 0.00094 0.00000 -0.00023 -0.00028 1.58814 A37 1.76438 -0.00041 0.00000 -0.01915 -0.01904 1.74533 A38 2.11857 0.00148 0.00000 0.00162 0.00163 2.12020 A39 1.99029 0.00069 0.00000 0.00695 0.00689 1.99718 A40 2.11222 -0.00163 0.00000 -0.00223 -0.00235 2.10987 A41 1.99819 -0.00063 0.00000 -0.00161 -0.00182 1.99637 A42 1.93949 -0.00002 0.00000 -0.01090 -0.01083 1.92866 A43 1.88631 -0.00094 0.00000 -0.00305 -0.00296 1.88335 A44 1.87749 0.00022 0.00000 0.00605 0.00600 1.88349 A45 1.87465 0.00150 0.00000 0.00918 0.00946 1.88410 A46 1.88371 -0.00004 0.00000 0.00115 0.00085 1.88456 A47 2.15887 0.00061 0.00000 -0.01643 -0.01774 2.14113 A48 2.44489 -0.00017 0.00000 -0.02920 -0.02975 2.41514 A49 2.08245 -0.00068 0.00000 -0.00119 -0.00126 2.08120 A50 2.10230 0.00123 0.00000 0.00452 0.00440 2.10669 A51 2.09275 -0.00066 0.00000 -0.00589 -0.00598 2.08676 A52 2.07803 -0.00017 0.00000 -0.00193 -0.00191 2.07612 A53 2.10101 0.00065 0.00000 0.00354 0.00344 2.10446 A54 2.09138 -0.00056 0.00000 -0.00476 -0.00487 2.08652 D1 -0.05458 0.00034 0.00000 -0.00197 -0.00198 -0.05656 D2 1.82584 0.00016 0.00000 0.00118 0.00127 1.82711 D3 -2.79366 0.00010 0.00000 -0.00169 -0.00179 -2.79546 D4 3.07557 -0.00039 0.00000 -0.02396 -0.02401 3.05157 D5 -1.32719 -0.00057 0.00000 -0.02081 -0.02075 -1.34794 D6 0.33649 -0.00064 0.00000 -0.02369 -0.02382 0.31268 D7 -1.31485 -0.00141 0.00000 -0.02008 -0.01953 -1.33438 D8 2.22926 -0.00166 0.00000 -0.01980 -0.01935 2.20991 D9 0.04457 -0.00032 0.00000 -0.00813 -0.00820 0.03636 D10 -3.08786 0.00025 0.00000 0.00947 0.00934 -3.07851 D11 -0.35314 -0.00004 0.00000 0.02362 0.02255 -0.33059 D12 2.01773 0.00124 0.00000 0.02622 0.02543 2.04316 D13 0.04150 -0.00033 0.00000 0.01051 0.01057 0.05206 D14 1.87720 0.00017 0.00000 0.01380 0.01364 1.89084 D15 -2.74097 -0.00087 0.00000 -0.00636 -0.00652 -2.74749 D16 -1.75006 -0.00049 0.00000 0.01165 0.01169 -1.73837 D17 0.08565 0.00001 0.00000 0.01494 0.01476 0.10041 D18 1.75066 -0.00103 0.00000 -0.00522 -0.00540 1.74526 D19 2.73776 0.00029 0.00000 0.01133 0.01147 2.74923 D20 -1.70973 0.00079 0.00000 0.01463 0.01454 -1.69518 D21 -0.04471 -0.00026 0.00000 -0.00553 -0.00561 -0.05033 D22 -0.90285 -0.00019 0.00000 -0.01620 -0.01602 -0.91888 D23 -3.02881 -0.00164 0.00000 -0.01800 -0.01782 -3.04663 D24 1.12651 -0.00013 0.00000 -0.01291 -0.01275 1.11376 D25 1.01335 0.00123 0.00000 -0.01358 -0.01369 0.99966 D26 -1.11261 -0.00022 0.00000 -0.01537 -0.01548 -1.12809 D27 3.04271 0.00129 0.00000 -0.01028 -0.01042 3.03230 D28 -3.00405 0.00002 0.00000 -0.01609 -0.01607 -3.02012 D29 1.15317 -0.00143 0.00000 -0.01789 -0.01786 1.13531 D30 -0.97469 0.00008 0.00000 -0.01280 -0.01280 -0.98749 D31 -0.01536 0.00015 0.00000 -0.01606 -0.01613 -0.03150 D32 -3.14116 0.00010 0.00000 -0.00343 -0.00352 3.13850 D33 -1.99977 0.00018 0.00000 -0.00421 -0.00407 -2.00384 D34 1.15762 0.00013 0.00000 0.00843 0.00854 1.16615 D35 2.78780 0.00093 0.00000 0.00357 0.00349 2.79129 D36 -0.33800 0.00089 0.00000 0.01620 0.01610 -0.32190 D37 -1.10900 -0.00079 0.00000 -0.02040 -0.02028 -1.12928 D38 0.98769 -0.00069 0.00000 -0.02125 -0.02099 0.96671 D39 3.09197 -0.00054 0.00000 -0.01170 -0.01180 3.08017 D40 0.84079 0.00000 0.00000 -0.01936 -0.01945 0.82134 D41 2.93748 0.00010 0.00000 -0.02020 -0.02015 2.91732 D42 -1.24144 0.00025 0.00000 -0.01065 -0.01096 -1.25240 D43 2.96436 -0.00089 0.00000 -0.02609 -0.02617 2.93819 D44 -1.22213 -0.00078 0.00000 -0.02693 -0.02687 -1.24901 D45 0.88214 -0.00064 0.00000 -0.01738 -0.01769 0.86445 D46 -0.01913 0.00006 0.00000 0.01462 0.01466 -0.00446 D47 1.15744 0.00167 0.00000 0.02821 0.02792 1.18536 D48 3.10990 0.00012 0.00000 0.00464 0.00474 3.11464 D49 -1.99672 0.00173 0.00000 0.01823 0.01800 -1.97872 D50 -0.39805 -0.00270 0.00000 -0.04037 -0.03966 -0.43770 D51 0.89790 0.00244 0.00000 0.03466 0.03455 0.93245 D52 -0.62694 -0.00048 0.00000 0.00438 0.00437 -0.62257 D53 2.88135 -0.00184 0.00000 -0.02031 -0.02046 2.86088 D54 3.00663 0.00316 0.00000 0.02694 0.02690 3.03353 D55 1.48180 0.00025 0.00000 -0.00333 -0.00328 1.47851 D56 -1.29311 -0.00112 0.00000 -0.02803 -0.02812 -1.32122 D57 -1.23662 0.00211 0.00000 0.01807 0.01799 -1.21863 D58 -2.76146 -0.00080 0.00000 -0.01221 -0.01219 -2.77365 D59 0.74683 -0.00217 0.00000 -0.03690 -0.03703 0.70980 D60 0.28922 0.00029 0.00000 -0.02020 -0.02014 0.26909 D61 2.42054 0.00010 0.00000 -0.02188 -0.02194 2.39860 D62 -1.79886 -0.00055 0.00000 -0.02865 -0.02887 -1.82773 D63 -1.80619 0.00057 0.00000 -0.00831 -0.00823 -1.81442 D64 0.32513 0.00037 0.00000 -0.01000 -0.01003 0.31510 D65 2.38892 -0.00027 0.00000 -0.01677 -0.01697 2.37195 D66 2.42900 0.00056 0.00000 -0.00442 -0.00431 2.42469 D67 -1.72287 0.00036 0.00000 -0.00611 -0.00611 -1.72897 D68 0.34092 -0.00028 0.00000 -0.01288 -0.01305 0.32788 D69 -1.23273 -0.00036 0.00000 -0.00729 -0.00716 -1.23990 D70 1.79431 -0.00147 0.00000 -0.03329 -0.03322 1.76109 D71 0.42636 0.00073 0.00000 0.01040 0.01034 0.43669 D72 -2.82978 -0.00038 0.00000 -0.01559 -0.01572 -2.84551 D73 -3.10359 0.00249 0.00000 0.03668 0.03662 -3.06697 D74 -0.07655 0.00139 0.00000 0.01069 0.01057 -0.06598 D75 -1.44196 0.00005 0.00000 0.02580 0.02583 -1.41613 D76 2.67647 0.00034 0.00000 0.03644 0.03656 2.71303 D77 0.65262 -0.00047 0.00000 0.02743 0.02764 0.68026 D78 0.22574 0.00017 0.00000 0.02703 0.02698 0.25272 D79 -1.93902 0.00046 0.00000 0.03767 0.03771 -1.90130 D80 2.32033 -0.00035 0.00000 0.02866 0.02879 2.34911 D81 2.99933 0.00135 0.00000 0.04461 0.04459 3.04391 D82 0.83457 0.00164 0.00000 0.05525 0.05533 0.88989 D83 -1.18927 0.00083 0.00000 0.04624 0.04640 -1.14287 D84 1.26216 -0.00153 0.00000 -0.01031 -0.01040 1.25176 D85 -1.70820 -0.00097 0.00000 0.01108 0.01099 -1.69721 D86 -0.46477 0.00012 0.00000 -0.01262 -0.01263 -0.47740 D87 2.84805 0.00068 0.00000 0.00876 0.00877 2.85682 D88 3.07029 -0.00169 0.00000 -0.03338 -0.03334 3.03695 D89 0.09993 -0.00113 0.00000 -0.01200 -0.01195 0.08798 D90 1.83418 -0.00294 0.00000 -0.04297 -0.04188 1.79231 D91 0.97465 0.00104 0.00000 0.02060 0.01946 0.99412 D92 -0.33017 -0.00252 0.00000 -0.04475 -0.04362 -0.37379 D93 -1.18970 0.00146 0.00000 0.01881 0.01771 -1.17198 D94 -2.34990 -0.00352 0.00000 -0.05706 -0.05596 -2.40586 D95 3.07376 0.00046 0.00000 0.00651 0.00537 3.07913 D96 0.13564 -0.00077 0.00000 -0.00759 -0.00765 0.12800 D97 3.10697 -0.00121 0.00000 -0.02803 -0.02799 3.07898 D98 -2.89204 0.00020 0.00000 0.01756 0.01742 -2.87462 D99 0.07929 -0.00023 0.00000 -0.00287 -0.00292 0.07637 Item Value Threshold Converged? Maximum Force 0.020453 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.111784 0.001800 NO RMS Displacement 0.026194 0.001200 NO Predicted change in Energy=-7.069006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875446 5.389639 0.575218 2 6 0 -2.976819 3.950086 0.978348 3 6 0 -4.213618 3.492619 0.552100 4 6 0 -4.873348 4.604644 -0.183428 5 8 0 -4.036648 5.740113 -0.155423 6 8 0 -5.942728 4.740130 -0.754113 7 8 0 -2.059211 6.273796 0.763959 8 6 0 -3.340429 2.978294 -2.276620 9 6 0 -3.898713 1.986471 -1.320170 10 6 0 -1.524925 3.136645 -0.512406 11 6 0 -2.146787 3.745256 -1.731723 12 1 0 -3.021707 2.411050 -3.194804 13 1 0 -4.140550 3.701959 -2.591359 14 1 0 -1.349380 3.839670 -2.515285 15 1 0 -2.493140 4.777490 -1.464355 16 6 0 -3.068307 1.290112 -0.478446 17 6 0 -1.813336 1.847900 -0.125850 18 1 0 -0.601974 3.636379 -0.173265 19 1 0 -4.908863 1.616823 -1.560045 20 1 0 -1.169597 1.322660 0.594324 21 1 0 -3.416736 0.376777 0.025003 22 1 0 -2.367613 3.568825 1.802488 23 1 0 -4.777348 2.641535 0.938988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498367 0.000000 3 C 2.321621 1.385870 0.000000 4 C 2.276702 2.318403 1.487563 0.000000 5 O 1.416001 2.369150 2.362866 1.410723 0.000000 6 O 3.405466 3.524515 2.500459 1.219677 2.234174 7 O 1.218029 2.507508 3.524386 3.406313 2.245069 8 C 3.763479 3.416344 3.004771 3.062076 3.551315 9 C 4.027546 3.160516 2.423437 3.016111 3.932618 10 C 2.843030 2.234285 2.913583 3.670856 3.635139 11 C 2.925221 2.841724 3.090545 3.251138 3.167925 12 H 4.806917 4.448128 4.077958 4.160386 4.620671 13 H 3.804729 3.762797 3.151269 2.673942 3.177837 14 H 3.779218 3.855673 4.211075 4.294308 4.049943 15 H 2.163503 2.623993 2.945680 2.708512 2.241062 16 C 4.237160 3.034152 2.687899 3.785675 4.565581 17 C 3.763441 2.644264 2.987653 4.119056 4.482556 18 H 2.966955 2.657915 3.686569 4.379757 4.027778 19 H 4.788348 3.952259 2.909147 3.289895 4.442436 20 H 4.410284 3.211991 3.738525 5.009399 5.319397 21 H 5.071934 3.724369 3.259037 4.476608 5.402056 22 H 2.253763 1.093480 2.230921 3.360876 3.366539 23 H 3.361791 2.226154 1.091705 2.263368 3.368614 6 7 8 9 10 6 O 0.000000 7 O 4.442789 0.000000 8 C 3.491999 4.663365 0.000000 9 C 3.475781 5.109649 1.486671 0.000000 10 C 4.706014 3.428744 2.536450 2.758669 0.000000 11 C 4.044090 3.553817 1.519843 2.516336 1.497950 12 H 4.462505 5.614179 1.125349 2.112738 3.156280 13 H 2.775089 4.712162 1.123809 2.148791 3.388675 14 H 5.001139 4.145150 2.182476 3.370718 2.129925 15 H 3.522143 2.718935 2.148203 3.128292 2.129794 16 C 4.498990 5.234401 2.481419 1.372221 2.406838 17 C 5.080510 4.521147 2.869776 2.407156 1.376034 18 H 5.484460 3.155614 3.515154 3.860839 1.102991 19 H 3.387248 5.933709 2.197059 1.102081 3.854665 20 H 6.023301 5.033283 3.961812 3.399119 2.154449 21 H 5.101618 6.096209 3.474360 2.152419 3.388898 22 H 4.548583 2.913850 4.234881 3.820878 2.501127 23 H 2.937482 4.540069 3.538118 2.510957 3.595823 11 12 13 14 15 11 C 0.000000 12 H 2.164762 0.000000 13 H 2.171622 1.811740 0.000000 14 H 1.121936 2.302038 2.795600 0.000000 15 H 1.121139 2.978905 2.267347 1.814427 0.000000 16 C 2.906482 2.938925 3.380993 3.688315 3.669420 17 C 2.507982 3.346009 3.864219 3.145123 3.291842 18 H 2.197064 4.060325 4.286374 2.466779 2.558429 19 H 3.491241 2.620037 2.449837 4.303887 3.979282 20 H 3.497766 4.355731 4.963486 4.004663 4.233884 21 H 4.005684 3.829030 4.292562 4.766408 4.736823 22 H 3.545496 5.171190 4.739928 4.444470 3.485526 23 H 3.907781 4.497070 3.740770 5.011835 3.944106 16 17 18 19 20 16 C 0.000000 17 C 1.417887 0.000000 18 H 3.417734 2.160626 0.000000 19 H 2.159686 3.419444 4.954902 0.000000 20 H 2.181053 1.099512 2.502935 4.325500 0.000000 21 H 1.099565 2.181250 4.311287 2.505302 2.503688 22 H 3.299419 2.643349 2.650594 4.644878 2.817829 23 H 2.599285 3.247938 4.434025 2.704163 3.856694 21 22 23 21 H 0.000000 22 H 3.801221 0.000000 23 H 2.795668 2.722558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637626 -0.969764 -0.161807 2 6 0 -0.471364 -0.771585 -1.081406 3 6 0 -0.262271 0.594308 -1.187478 4 6 0 -1.236705 1.267824 -0.287644 5 8 0 -2.054451 0.293757 0.322785 6 8 0 -1.480234 2.428309 -0.002023 7 8 0 -2.279745 -1.936961 0.206713 8 6 0 1.297924 0.818474 1.370683 9 6 0 1.763798 1.180413 0.006075 10 6 0 1.116922 -1.482929 0.319795 11 6 0 0.758529 -0.598633 1.474537 12 1 0 2.179737 0.925062 2.061666 13 1 0 0.513298 1.545667 1.714918 14 1 0 1.125768 -1.091085 2.413348 15 1 0 -0.359641 -0.538701 1.529843 16 6 0 2.372987 0.243912 -0.790696 17 6 0 2.099371 -1.130818 -0.577023 18 1 0 0.809855 -2.535601 0.438869 19 1 0 1.898319 2.259039 -0.175721 20 1 0 2.537912 -1.881912 -1.249679 21 1 0 2.960836 0.550074 -1.668045 22 1 0 -0.205115 -1.549449 -1.802333 23 1 0 0.245094 1.128858 -1.992871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135836 0.8589859 0.6665792 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8047972987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000422 -0.007650 -0.009629 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.521193495707E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003361502 -0.001639907 0.000413675 2 6 -0.024302123 0.009228968 0.014060476 3 6 0.004126843 0.011121249 0.014765894 4 6 -0.002129468 -0.001374360 -0.001396298 5 8 0.003415467 -0.001347396 0.005873924 6 8 -0.000297018 0.000224418 -0.000693023 7 8 0.000217439 0.001074160 -0.000451322 8 6 0.000274835 0.001501906 0.003379106 9 6 0.012955673 -0.016831646 -0.006949934 10 6 0.014309979 -0.019936535 -0.021186145 11 6 -0.000776261 -0.003213588 0.009070703 12 1 -0.001205586 -0.000390595 -0.000891177 13 1 0.000123699 -0.000008354 -0.000092638 14 1 -0.000651873 -0.000338996 -0.000940728 15 1 0.004276450 0.003741899 -0.008324400 16 6 -0.014484273 0.002988714 -0.008505441 17 6 0.007177712 0.015779982 0.003150937 18 1 -0.002409520 0.000880229 0.003026967 19 1 -0.001230947 0.002951722 0.004424834 20 1 -0.000138919 -0.000931336 -0.000040458 21 1 0.000903249 -0.000362107 0.000554683 22 1 0.002046559 -0.002168148 -0.004444705 23 1 0.001159585 -0.000950278 -0.004804927 ------------------------------------------------------------------- Cartesian Forces: Max 0.024302123 RMS 0.007392601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016689180 RMS 0.002308638 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 --- -0.03833 0.00661 0.01021 0.01213 0.01484 Eigenvalues --- 0.01566 0.01981 0.02014 0.02100 0.02381 Eigenvalues --- 0.02487 0.02905 0.03094 0.03443 0.03501 Eigenvalues --- 0.03635 0.04290 0.04590 0.05075 0.05426 Eigenvalues --- 0.05524 0.06546 0.06700 0.06989 0.07439 Eigenvalues --- 0.07605 0.08592 0.08704 0.08854 0.09898 Eigenvalues --- 0.10983 0.11734 0.12500 0.14326 0.15637 Eigenvalues --- 0.15848 0.17072 0.17640 0.19385 0.24088 Eigenvalues --- 0.24985 0.26086 0.27162 0.28132 0.30284 Eigenvalues --- 0.30616 0.31299 0.31362 0.31439 0.32245 Eigenvalues --- 0.32679 0.32700 0.33053 0.33075 0.33677 Eigenvalues --- 0.34079 0.34080 0.37654 0.38589 0.40922 Eigenvalues --- 0.43657 0.96184 0.962531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D78 D80 D15 1 0.45767 0.43649 -0.19077 -0.17391 -0.17371 D79 D86 D35 D19 D71 1 -0.17361 0.17043 0.15501 0.15154 -0.14527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00180 0.02237 0.01954 -0.03833 2 R2 -0.02400 0.01241 0.00935 0.00661 3 R3 0.00099 0.00821 -0.00019 0.01021 4 R4 0.28466 -0.05039 -0.00269 0.01213 5 R5 0.04046 -0.10151 0.00704 0.01484 6 R6 -0.16551 0.45767 0.00098 0.01566 7 R7 0.00589 -0.00766 -0.00012 0.01981 8 R8 0.00020 0.02830 0.00017 0.02014 9 R9 -0.28143 0.43649 0.00304 0.02100 10 R10 0.00541 -0.00438 0.00127 0.02381 11 R11 -0.00015 0.02111 -0.00144 0.02487 12 R12 0.00144 -0.00598 0.00023 0.02905 13 R13 0.41103 -0.11949 -0.00108 0.03094 14 R14 0.01001 -0.00260 -0.00231 0.03443 15 R15 0.00171 0.00791 0.00176 0.03501 16 R16 -0.00133 0.00461 0.00085 0.03635 17 R17 -0.00033 -0.00109 0.00018 0.04290 18 R18 0.03722 -0.09392 -0.00359 0.04590 19 R19 0.00343 0.00061 0.00040 0.05075 20 R20 0.01183 -0.02582 -0.00035 0.05426 21 R21 0.03486 -0.10123 -0.00252 0.05524 22 R22 0.00368 0.00112 0.00041 0.06546 23 R23 -0.00109 -0.00558 0.00461 0.06700 24 R24 0.00383 0.01172 0.00144 0.06989 25 R25 -0.02486 0.11135 -0.00193 0.07439 26 R26 -0.00115 0.00343 -0.00030 0.07605 27 R27 -0.00116 0.00312 0.00335 0.08592 28 A1 0.01092 -0.01467 0.00235 0.08704 29 A2 0.00126 0.00482 0.00298 0.08854 30 A3 -0.02712 0.02657 0.00072 0.09898 31 A4 -0.01239 0.00988 0.00379 0.10983 32 A5 -0.02500 -0.00363 -0.00078 0.11734 33 A6 -0.01150 0.02433 0.00090 0.12500 34 A7 0.05996 -0.06864 -0.00266 0.14326 35 A8 -0.01916 0.01932 0.00058 0.15637 36 A9 0.02583 -0.02879 0.00099 0.15848 37 A10 -0.03478 0.02710 0.00435 0.17072 38 A11 0.06167 -0.06284 0.00068 0.17640 39 A12 -0.00699 0.01379 -0.00375 0.19385 40 A13 -0.01491 0.00995 0.00103 0.24088 41 A14 -0.02881 0.02502 -0.00031 0.24985 42 A15 0.06665 -0.05854 -0.00581 0.26086 43 A16 -0.01074 0.00863 0.00224 0.27162 44 A17 0.07884 -0.08450 -0.00316 0.28132 45 A18 0.00074 -0.01365 -0.00045 0.30284 46 A19 0.00058 0.01247 0.00507 0.30616 47 A20 -0.00146 0.00176 0.00040 0.31299 48 A21 0.00644 -0.00804 0.00009 0.31362 49 A22 0.00446 -0.00905 0.00035 0.31439 50 A23 -0.00895 0.01257 0.00054 0.32245 51 A24 -0.00085 -0.00006 -0.00023 0.32679 52 A25 0.00293 -0.00221 -0.00099 0.32700 53 A26 0.00132 -0.00643 -0.00081 0.33053 54 A27 0.00299 -0.00187 -0.00228 0.33075 55 A28 0.00312 -0.00286 -0.00212 0.33677 56 A29 0.04827 -0.04253 0.00021 0.34079 57 A30 0.09885 -0.07979 0.00024 0.34080 58 A31 -0.03223 -0.00898 -0.00401 0.37654 59 A32 -0.03159 0.02658 -0.01041 0.38589 60 A33 -0.00327 0.00773 -0.00389 0.40922 61 A34 -0.00656 0.01250 0.00706 0.43657 62 A35 0.04748 -0.06353 0.00101 0.96184 63 A36 0.06457 -0.07116 0.00027 0.96253 64 A37 0.01953 -0.02940 0.000001000.00000 65 A38 -0.02829 0.02912 0.000001000.00000 66 A39 -0.00788 0.01732 0.000001000.00000 67 A40 -0.01128 0.01239 0.000001000.00000 68 A41 -0.00951 0.01418 0.000001000.00000 69 A42 0.00848 -0.01033 0.000001000.00000 70 A43 -0.00582 -0.00136 0.000001000.00000 71 A44 -0.00647 -0.01786 0.000001000.00000 72 A45 0.01210 0.01339 0.000001000.00000 73 A46 0.00200 0.00226 0.000001000.00000 74 A47 -0.10099 0.08886 0.000001000.00000 75 A48 -0.14643 0.11071 0.000001000.00000 76 A49 -0.01236 0.00984 0.000001000.00000 77 A50 -0.00766 0.01455 0.000001000.00000 78 A51 0.01774 -0.02062 0.000001000.00000 79 A52 -0.01651 0.01916 0.000001000.00000 80 A53 -0.00659 0.00987 0.000001000.00000 81 A54 0.01857 -0.02277 0.000001000.00000 82 D1 -0.00560 0.02895 0.000001000.00000 83 D2 0.04132 -0.02132 0.000001000.00000 84 D3 0.14540 -0.13187 0.000001000.00000 85 D4 -0.01389 0.02991 0.000001000.00000 86 D5 0.03303 -0.02036 0.000001000.00000 87 D6 0.13711 -0.13090 0.000001000.00000 88 D7 -0.07755 0.05378 0.000001000.00000 89 D8 0.07345 -0.10703 0.000001000.00000 90 D9 0.00224 -0.02291 0.000001000.00000 91 D10 0.00866 -0.02367 0.000001000.00000 92 D11 0.12308 -0.09657 0.000001000.00000 93 D12 0.10925 -0.08335 0.000001000.00000 94 D13 0.00651 -0.02351 0.000001000.00000 95 D14 0.07304 -0.07986 0.000001000.00000 96 D15 0.15393 -0.17371 0.000001000.00000 97 D16 -0.06523 0.05454 0.000001000.00000 98 D17 0.00130 -0.00181 0.000001000.00000 99 D18 0.08219 -0.09567 0.000001000.00000 100 D19 -0.15468 0.15154 0.000001000.00000 101 D20 -0.08815 0.09519 0.000001000.00000 102 D21 -0.00726 0.00133 0.000001000.00000 103 D22 -0.01955 0.00605 0.000001000.00000 104 D23 -0.00591 -0.00577 0.000001000.00000 105 D24 -0.01094 0.00084 0.000001000.00000 106 D25 -0.00622 0.00280 0.000001000.00000 107 D26 0.00742 -0.00902 0.000001000.00000 108 D27 0.00239 -0.00241 0.000001000.00000 109 D28 -0.01520 0.00252 0.000001000.00000 110 D29 -0.00157 -0.00930 0.000001000.00000 111 D30 -0.00660 -0.00270 0.000001000.00000 112 D31 -0.00601 0.01118 0.000001000.00000 113 D32 0.00071 -0.01600 0.000001000.00000 114 D33 -0.01466 0.02000 0.000001000.00000 115 D34 -0.00794 -0.00718 0.000001000.00000 116 D35 -0.14777 0.15501 0.000001000.00000 117 D36 -0.14105 0.12783 0.000001000.00000 118 D37 0.00156 -0.00636 0.000001000.00000 119 D38 -0.02055 0.01263 0.000001000.00000 120 D39 -0.00353 0.00402 0.000001000.00000 121 D40 0.01814 -0.01345 0.000001000.00000 122 D41 -0.00397 0.00554 0.000001000.00000 123 D42 0.01305 -0.00307 0.000001000.00000 124 D43 0.00779 -0.00635 0.000001000.00000 125 D44 -0.01432 0.01264 0.000001000.00000 126 D45 0.00270 0.00403 0.000001000.00000 127 D46 0.00257 0.00681 0.000001000.00000 128 D47 -0.01079 0.02127 0.000001000.00000 129 D48 -0.00272 0.02858 0.000001000.00000 130 D49 -0.01608 0.04304 0.000001000.00000 131 D50 -0.08788 0.05393 0.000001000.00000 132 D51 0.03726 -0.00365 0.000001000.00000 133 D52 -0.10231 0.11096 0.000001000.00000 134 D53 0.02591 -0.03512 0.000001000.00000 135 D54 0.03283 -0.00401 0.000001000.00000 136 D55 -0.10675 0.11060 0.000001000.00000 137 D56 0.02147 -0.03548 0.000001000.00000 138 D57 0.03759 -0.00859 0.000001000.00000 139 D58 -0.10198 0.10601 0.000001000.00000 140 D59 0.02624 -0.04007 0.000001000.00000 141 D60 -0.06055 0.05495 0.000001000.00000 142 D61 -0.06943 0.03378 0.000001000.00000 143 D62 -0.06570 0.02988 0.000001000.00000 144 D63 -0.05466 0.05144 0.000001000.00000 145 D64 -0.06354 0.03027 0.000001000.00000 146 D65 -0.05981 0.02637 0.000001000.00000 147 D66 -0.06086 0.05963 0.000001000.00000 148 D67 -0.06975 0.03847 0.000001000.00000 149 D68 -0.06602 0.03456 0.000001000.00000 150 D69 0.03008 -0.04909 0.000001000.00000 151 D70 0.01292 -0.01992 0.000001000.00000 152 D71 0.14409 -0.14527 0.000001000.00000 153 D72 0.12693 -0.11610 0.000001000.00000 154 D73 0.00852 0.00875 0.000001000.00000 155 D74 -0.00864 0.03792 0.000001000.00000 156 D75 0.09261 -0.07184 0.000001000.00000 157 D76 0.09306 -0.05468 0.000001000.00000 158 D77 0.08778 -0.05499 0.000001000.00000 159 D78 0.19378 -0.19077 0.000001000.00000 160 D79 0.19422 -0.17361 0.000001000.00000 161 D80 0.18894 -0.17391 0.000001000.00000 162 D81 0.04876 -0.01115 0.000001000.00000 163 D82 0.04920 0.00601 0.000001000.00000 164 D83 0.04392 0.00570 0.000001000.00000 165 D84 -0.07212 0.05461 0.000001000.00000 166 D85 -0.04737 0.02011 0.000001000.00000 167 D86 -0.16501 0.17043 0.000001000.00000 168 D87 -0.14025 0.13593 0.000001000.00000 169 D88 -0.01108 -0.02193 0.000001000.00000 170 D89 0.01367 -0.05642 0.000001000.00000 171 D90 -0.10073 0.05223 0.000001000.00000 172 D91 0.06314 -0.03672 0.000001000.00000 173 D92 -0.09300 0.02765 0.000001000.00000 174 D93 0.07087 -0.06129 0.000001000.00000 175 D94 -0.09277 0.04044 0.000001000.00000 176 D95 0.07110 -0.04850 0.000001000.00000 177 D96 -0.01197 0.00573 0.000001000.00000 178 D97 -0.03925 0.04347 0.000001000.00000 179 D98 0.00703 -0.02595 0.000001000.00000 180 D99 -0.02024 0.01179 0.000001000.00000 RFO step: Lambda0=8.203478291D-03 Lambda=-1.02369217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.02775658 RMS(Int)= 0.00099073 Iteration 2 RMS(Cart)= 0.00067201 RMS(Int)= 0.00076516 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00076516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83150 -0.00151 0.00000 -0.01110 -0.01196 2.81954 R2 2.67585 -0.00429 0.00000 -0.01390 -0.01733 2.65852 R3 2.30174 0.00086 0.00000 -0.00177 -0.00177 2.29997 R4 4.08843 0.00398 0.00000 0.17593 0.17774 4.26617 R5 2.61891 -0.00798 0.00000 0.00729 0.00694 2.62586 R6 4.22219 0.01669 0.00000 0.00329 0.00251 4.22470 R7 2.06638 -0.00145 0.00000 -0.00077 -0.00077 2.06561 R8 2.81109 -0.00039 0.00000 -0.00393 -0.00384 2.80724 R9 4.57963 0.00923 0.00000 -0.06926 -0.06994 4.50969 R10 2.06302 -0.00156 0.00000 -0.00115 -0.00115 2.06188 R11 2.66588 0.00029 0.00000 -0.00401 -0.00424 2.66164 R12 2.30485 0.00061 0.00000 0.00089 0.00089 2.30575 R13 4.23499 0.00324 0.00000 0.19294 0.19425 4.42924 R14 2.80940 -0.00095 0.00000 -0.00267 -0.00248 2.80692 R15 2.87209 -0.00032 0.00000 0.00077 0.00115 2.87323 R16 2.12660 0.00058 0.00000 0.00065 0.00065 2.12725 R17 2.12369 -0.00007 0.00000 -0.00109 -0.00109 2.12260 R18 2.59312 -0.01113 0.00000 0.00519 0.00549 2.59862 R19 2.08263 -0.00082 0.00000 -0.00232 -0.00232 2.08031 R20 2.83071 -0.00431 0.00000 -0.00434 -0.00451 2.82620 R21 2.60033 -0.01060 0.00000 0.00548 0.00549 2.60582 R22 2.08435 -0.00069 0.00000 -0.00194 -0.00194 2.08241 R23 2.12015 0.00017 0.00000 0.00252 0.00252 2.12267 R24 2.11865 0.00425 0.00000 0.00083 0.00219 2.12084 R25 2.67942 0.00735 0.00000 -0.01371 -0.01340 2.66602 R26 2.07788 0.00027 0.00000 -0.00114 -0.00114 2.07674 R27 2.07778 0.00034 0.00000 -0.00061 -0.00061 2.07717 A1 1.89773 -0.00077 0.00000 0.00159 0.00254 1.90026 A2 2.34766 0.00095 0.00000 0.00117 0.00171 2.34937 A3 1.56455 0.00079 0.00000 -0.00602 -0.00604 1.55851 A4 2.03738 -0.00018 0.00000 -0.00288 -0.00436 2.03301 A5 1.80601 -0.00140 0.00000 -0.00850 -0.00831 1.79769 A6 1.87001 0.00159 0.00000 -0.00110 -0.00181 1.86819 A7 1.69744 -0.00084 0.00000 0.01524 0.01510 1.71254 A8 2.09447 -0.00018 0.00000 -0.00515 -0.00495 2.08952 A9 1.82816 -0.00062 0.00000 0.00849 0.00856 1.83672 A10 2.23181 -0.00050 0.00000 -0.00721 -0.00720 2.22460 A11 1.58469 -0.00067 0.00000 0.00728 0.00737 1.59206 A12 1.87665 0.00070 0.00000 -0.00286 -0.00287 1.87378 A13 1.90372 -0.00002 0.00000 -0.01309 -0.01348 1.89023 A14 2.22581 0.00043 0.00000 0.00370 0.00371 2.22952 A15 1.71149 -0.00019 0.00000 0.02526 0.02522 1.73671 A16 2.12822 -0.00059 0.00000 -0.00800 -0.00817 2.12004 A17 1.42668 -0.00137 0.00000 0.00857 0.00895 1.43563 A18 1.90587 -0.00198 0.00000 -0.00327 -0.00410 1.90177 A19 2.35074 0.00130 0.00000 0.00033 0.00072 2.35146 A20 2.02628 0.00069 0.00000 0.00273 0.00313 2.02941 A21 1.87277 0.00051 0.00000 0.00496 0.00540 1.87817 A22 1.62199 0.00057 0.00000 -0.00230 -0.00254 1.61944 A23 1.98333 0.00015 0.00000 -0.00106 -0.00106 1.98227 A24 1.87024 -0.00049 0.00000 -0.00593 -0.00596 1.86428 A25 1.92028 0.00003 0.00000 0.00300 0.00301 1.92329 A26 1.90123 0.00055 0.00000 0.00102 0.00090 1.90213 A27 1.91200 0.00004 0.00000 0.00579 0.00588 1.91788 A28 1.87310 -0.00031 0.00000 -0.00328 -0.00328 1.86982 A29 1.70238 -0.00063 0.00000 0.00900 0.00882 1.71120 A30 1.49084 0.00109 0.00000 0.04713 0.04746 1.53830 A31 1.83124 -0.00262 0.00000 -0.04794 -0.04807 1.78317 A32 2.10126 0.00025 0.00000 -0.00649 -0.00724 2.09402 A33 2.01301 0.00076 0.00000 0.00368 0.00371 2.01672 A34 2.11528 -0.00028 0.00000 -0.00058 0.00011 2.11539 A35 1.69655 -0.00172 0.00000 0.01712 0.01716 1.71371 A36 1.58814 -0.00037 0.00000 0.01430 0.01424 1.60237 A37 1.74533 -0.00054 0.00000 -0.01265 -0.01252 1.73282 A38 2.12020 0.00125 0.00000 -0.00476 -0.00531 2.11489 A39 1.99718 0.00052 0.00000 0.00217 0.00222 1.99940 A40 2.10987 -0.00084 0.00000 -0.00435 -0.00410 2.10577 A41 1.99637 -0.00061 0.00000 -0.00561 -0.00646 1.98991 A42 1.92866 -0.00002 0.00000 -0.00933 -0.00931 1.91935 A43 1.88335 -0.00025 0.00000 0.00346 0.00418 1.88753 A44 1.88349 -0.00022 0.00000 0.00534 0.00540 1.88889 A45 1.88410 0.00148 0.00000 0.00826 0.00893 1.89303 A46 1.88456 -0.00033 0.00000 -0.00163 -0.00233 1.88224 A47 2.14113 0.00011 0.00000 -0.05059 -0.05280 2.08833 A48 2.41514 -0.00048 0.00000 -0.07303 -0.07373 2.34141 A49 2.08120 -0.00046 0.00000 -0.00467 -0.00488 2.07631 A50 2.10669 0.00130 0.00000 0.00350 0.00343 2.11012 A51 2.08676 -0.00087 0.00000 -0.00209 -0.00212 2.08465 A52 2.07612 0.00039 0.00000 -0.00496 -0.00532 2.07080 A53 2.10446 0.00074 0.00000 0.00398 0.00412 2.10858 A54 2.08652 -0.00106 0.00000 -0.00126 -0.00110 2.08542 D1 -0.05656 0.00069 0.00000 -0.00793 -0.00789 -0.06445 D2 1.82711 0.00009 0.00000 0.00648 0.00643 1.83354 D3 -2.79546 -0.00122 0.00000 0.02307 0.02301 -2.77244 D4 3.05157 0.00051 0.00000 -0.01246 -0.01246 3.03911 D5 -1.34794 -0.00008 0.00000 0.00196 0.00186 -1.34608 D6 0.31268 -0.00140 0.00000 0.01854 0.01844 0.33111 D7 -1.33438 -0.00039 0.00000 -0.03056 -0.03012 -1.36451 D8 2.20991 -0.00230 0.00000 0.00044 0.00078 2.21069 D9 0.03636 -0.00059 0.00000 -0.00273 -0.00282 0.03354 D10 -3.07851 -0.00047 0.00000 0.00081 0.00071 -3.07780 D11 -0.33059 -0.00056 0.00000 0.05611 0.05341 -0.27718 D12 2.04316 0.00037 0.00000 0.05328 0.05131 2.09447 D13 0.05206 -0.00056 0.00000 0.01481 0.01481 0.06687 D14 1.89084 -0.00047 0.00000 0.03678 0.03652 1.92735 D15 -2.74749 -0.00212 0.00000 0.03921 0.03908 -2.70842 D16 -1.73837 0.00005 0.00000 -0.00475 -0.00445 -1.74281 D17 0.10041 0.00014 0.00000 0.01721 0.01726 0.11767 D18 1.74526 -0.00151 0.00000 0.01964 0.01982 1.76508 D19 2.74923 0.00171 0.00000 -0.01859 -0.01839 2.73084 D20 -1.69518 0.00180 0.00000 0.00338 0.00332 -1.69186 D21 -0.05033 0.00015 0.00000 0.00581 0.00588 -0.04444 D22 -0.91888 -0.00033 0.00000 -0.02070 -0.02022 -0.93910 D23 -3.04663 -0.00136 0.00000 -0.01986 -0.01925 -3.06587 D24 1.11376 -0.00035 0.00000 -0.01688 -0.01644 1.09731 D25 0.99966 0.00094 0.00000 -0.01494 -0.01503 0.98464 D26 -1.12809 -0.00009 0.00000 -0.01410 -0.01405 -1.14214 D27 3.03230 0.00092 0.00000 -0.01112 -0.01125 3.02105 D28 -3.02012 0.00003 0.00000 -0.01800 -0.01793 -3.03805 D29 1.13531 -0.00100 0.00000 -0.01716 -0.01696 1.11836 D30 -0.98749 0.00001 0.00000 -0.01419 -0.01415 -1.00164 D31 -0.03150 0.00028 0.00000 -0.01719 -0.01722 -0.04872 D32 3.13850 -0.00015 0.00000 -0.00715 -0.00735 3.13115 D33 -2.00384 0.00017 0.00000 -0.01231 -0.01190 -2.01575 D34 1.16615 -0.00026 0.00000 -0.00228 -0.00203 1.16412 D35 2.79129 0.00196 0.00000 -0.03722 -0.03691 2.75437 D36 -0.32190 0.00153 0.00000 -0.02719 -0.02704 -0.34894 D37 -1.12928 -0.00069 0.00000 -0.02358 -0.02357 -1.15285 D38 0.96671 -0.00032 0.00000 -0.02525 -0.02479 0.94191 D39 3.08017 -0.00050 0.00000 -0.01667 -0.01679 3.06337 D40 0.82134 -0.00002 0.00000 -0.01970 -0.02004 0.80130 D41 2.91732 0.00036 0.00000 -0.02136 -0.02126 2.89606 D42 -1.25240 0.00018 0.00000 -0.01279 -0.01326 -1.26566 D43 2.93819 -0.00071 0.00000 -0.02926 -0.02927 2.90893 D44 -1.24901 -0.00033 0.00000 -0.03092 -0.03049 -1.27950 D45 0.86445 -0.00051 0.00000 -0.02235 -0.02249 0.84196 D46 -0.00446 0.00015 0.00000 0.01206 0.01221 0.00774 D47 1.18536 0.00134 0.00000 0.02181 0.02165 1.20702 D48 3.11464 0.00051 0.00000 0.00410 0.00437 3.11901 D49 -1.97872 0.00170 0.00000 0.01384 0.01381 -1.96490 D50 -0.43770 -0.00150 0.00000 -0.04900 -0.04683 -0.48453 D51 0.93245 0.00163 0.00000 0.04012 0.04041 0.97286 D52 -0.62257 0.00070 0.00000 -0.01929 -0.01904 -0.64160 D53 2.86088 -0.00149 0.00000 -0.00891 -0.00886 2.85202 D54 3.03353 0.00208 0.00000 0.03667 0.03680 3.07033 D55 1.47851 0.00114 0.00000 -0.02274 -0.02264 1.45587 D56 -1.32122 -0.00105 0.00000 -0.01236 -0.01246 -1.33369 D57 -1.21863 0.00145 0.00000 0.03102 0.03115 -1.18748 D58 -2.77365 0.00052 0.00000 -0.02839 -0.02829 -2.80194 D59 0.70980 -0.00167 0.00000 -0.01800 -0.01812 0.69168 D60 0.26909 0.00056 0.00000 -0.03989 -0.03960 0.22949 D61 2.39860 -0.00019 0.00000 -0.04411 -0.04420 2.35440 D62 -1.82773 -0.00075 0.00000 -0.04927 -0.04977 -1.87750 D63 -1.81442 0.00071 0.00000 -0.03242 -0.03201 -1.84643 D64 0.31510 -0.00004 0.00000 -0.03664 -0.03661 0.27848 D65 2.37195 -0.00061 0.00000 -0.04180 -0.04218 2.32976 D66 2.42469 0.00074 0.00000 -0.03234 -0.03193 2.39277 D67 -1.72897 -0.00001 0.00000 -0.03655 -0.03653 -1.76550 D68 0.32788 -0.00057 0.00000 -0.04172 -0.04210 0.28578 D69 -1.23990 -0.00060 0.00000 0.01247 0.01254 -1.22736 D70 1.76109 -0.00090 0.00000 -0.01447 -0.01434 1.74675 D71 0.43669 -0.00070 0.00000 0.05042 0.05013 0.48682 D72 -2.84551 -0.00100 0.00000 0.02348 0.02325 -2.82226 D73 -3.06697 0.00183 0.00000 0.04016 0.03996 -3.02701 D74 -0.06598 0.00153 0.00000 0.01322 0.01308 -0.05291 D75 -1.41613 -0.00041 0.00000 0.04694 0.04686 -1.36927 D76 2.71303 0.00020 0.00000 0.05884 0.05924 2.77227 D77 0.68026 -0.00007 0.00000 0.05365 0.05438 0.73464 D78 0.25272 -0.00169 0.00000 0.07378 0.07347 0.32618 D79 -1.90130 -0.00108 0.00000 0.08568 0.08584 -1.81546 D80 2.34911 -0.00135 0.00000 0.08048 0.08099 2.43010 D81 3.04391 0.00093 0.00000 0.05206 0.05176 3.09567 D82 0.88989 0.00154 0.00000 0.06396 0.06413 0.95403 D83 -1.14287 0.00127 0.00000 0.05876 0.05928 -1.08360 D84 1.25176 -0.00035 0.00000 -0.01838 -0.01827 1.23348 D85 -1.69721 -0.00066 0.00000 -0.00496 -0.00501 -1.70222 D86 -0.47740 0.00176 0.00000 -0.04690 -0.04665 -0.52405 D87 2.85682 0.00145 0.00000 -0.03348 -0.03339 2.82343 D88 3.03695 -0.00133 0.00000 -0.02507 -0.02485 3.01210 D89 0.08798 -0.00165 0.00000 -0.01165 -0.01159 0.07639 D90 1.79231 -0.00197 0.00000 -0.06120 -0.05825 1.73405 D91 0.99412 0.00037 0.00000 0.02333 0.02065 1.01477 D92 -0.37379 -0.00197 0.00000 -0.06153 -0.05845 -0.43224 D93 -1.17198 0.00036 0.00000 0.02299 0.02045 -1.15153 D94 -2.40586 -0.00231 0.00000 -0.07127 -0.06828 -2.47415 D95 3.07913 0.00002 0.00000 0.01325 0.01062 3.08975 D96 0.12800 -0.00067 0.00000 -0.01852 -0.01860 0.10939 D97 3.07898 -0.00016 0.00000 -0.03120 -0.03109 3.04789 D98 -2.87462 -0.00055 0.00000 0.00764 0.00742 -2.86720 D99 0.07637 -0.00004 0.00000 -0.00504 -0.00507 0.07130 Item Value Threshold Converged? Maximum Force 0.016689 0.000450 NO RMS Force 0.002309 0.000300 NO Maximum Displacement 0.136309 0.001800 NO RMS Displacement 0.027748 0.001200 NO Predicted change in Energy=-1.241028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895213 5.388005 0.599670 2 6 0 -2.991418 3.945231 0.967526 3 6 0 -4.232642 3.496195 0.533290 4 6 0 -4.882629 4.619822 -0.189051 5 8 0 -4.046458 5.751296 -0.122704 6 8 0 -5.947279 4.768058 -0.766379 7 8 0 -2.087267 6.272663 0.813947 8 6 0 -3.343730 2.978768 -2.265914 9 6 0 -3.890905 1.998693 -1.293110 10 6 0 -1.524259 3.142520 -0.516072 11 6 0 -2.126880 3.731487 -1.751659 12 1 0 -3.053309 2.397668 -3.185241 13 1 0 -4.141768 3.707032 -2.573185 14 1 0 -1.333941 3.767538 -2.546439 15 1 0 -2.437391 4.786435 -1.527553 16 6 0 -3.038382 1.281394 -0.487093 17 6 0 -1.790812 1.842380 -0.141825 18 1 0 -0.614915 3.654026 -0.161423 19 1 0 -4.913336 1.646092 -1.498495 20 1 0 -1.140539 1.317417 0.572161 21 1 0 -3.374003 0.361861 0.012446 22 1 0 -2.397859 3.557335 1.799410 23 1 0 -4.812288 2.656956 0.920826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492036 0.000000 3 C 2.317772 1.389543 0.000000 4 C 2.272006 2.317202 1.485529 0.000000 5 O 1.406830 2.358725 2.355944 1.408481 0.000000 6 O 3.400814 3.524285 2.499351 1.220148 2.234770 7 O 1.217091 2.501603 3.519968 3.398814 2.233286 8 C 3.770566 3.393127 2.982188 3.061802 3.574086 9 C 4.007674 3.115856 2.386427 3.012105 3.933964 10 C 2.857726 2.235613 2.926019 3.683479 3.649923 11 C 2.977102 2.861307 3.116182 3.290142 3.227677 12 H 4.826247 4.432184 4.052784 4.154700 4.648903 13 H 3.800866 3.730506 3.114947 2.658224 3.192641 14 H 3.868008 3.889313 4.238021 4.344750 4.143372 15 H 2.257557 2.690723 3.022370 2.792586 2.343855 16 C 4.250389 3.035481 2.715287 3.825595 4.596631 17 C 3.786947 2.663474 3.025462 4.156410 4.513084 18 H 2.964068 2.647091 3.687205 4.375718 4.021880 19 H 4.740994 3.880859 2.830968 3.249408 4.415538 20 H 4.432755 3.238436 3.782814 5.048619 5.346632 21 H 5.082932 3.728148 3.291291 4.521812 5.432906 22 H 2.244569 1.093072 2.230073 3.355136 3.350502 23 H 3.352155 2.231009 1.091099 2.256018 3.354160 6 7 8 9 10 6 O 0.000000 7 O 4.434068 0.000000 8 C 3.496947 4.681238 0.000000 9 C 3.489342 5.095058 1.485360 0.000000 10 C 4.718913 3.447278 2.529671 2.741010 0.000000 11 C 4.079302 3.611299 1.520450 2.514880 1.495563 12 H 4.454740 5.651754 1.125692 2.107346 3.165005 13 H 2.765899 4.719756 1.123231 2.149405 3.376646 14 H 5.045051 4.258561 2.177178 3.352269 2.132899 15 H 3.591524 2.795368 2.152740 3.152645 2.135266 16 C 4.549342 5.245006 2.477604 1.375128 2.399416 17 C 5.121121 4.541893 2.866127 2.400058 1.378939 18 H 5.480980 3.158548 3.511593 3.840957 1.101963 19 H 3.369229 5.893998 2.197413 1.100853 3.832792 20 H 6.066577 5.050665 3.958384 3.392327 2.159280 21 H 5.161676 6.102104 3.469877 2.156591 3.381264 22 H 4.543953 2.905273 4.213819 3.771237 2.509323 23 H 2.931146 4.528852 3.523569 2.486719 3.620992 11 12 13 14 15 11 C 0.000000 12 H 2.166218 0.000000 13 H 2.176069 1.809362 0.000000 14 H 1.123266 2.289287 2.808606 0.000000 15 H 1.122299 2.972119 2.272303 1.814905 0.000000 16 C 2.903949 2.919982 3.384222 3.650608 3.705275 17 C 2.504641 3.341350 3.862050 3.114021 3.317493 18 H 2.195652 4.082606 4.272949 2.493629 2.543635 19 H 3.489599 2.621008 2.449030 4.290780 3.999113 20 H 3.492956 4.352436 4.960930 3.970662 4.257312 21 H 4.002719 3.804281 4.297106 4.723175 4.777625 22 H 3.565648 5.159572 4.709906 4.479119 3.546961 23 H 3.938046 4.474486 3.709497 5.035297 4.021117 16 17 18 19 20 16 C 0.000000 17 C 1.410797 0.000000 18 H 3.407145 2.159902 0.000000 19 H 2.161340 3.410167 4.929096 0.000000 20 H 2.173735 1.099189 2.504829 4.316206 0.000000 21 H 1.098964 2.173070 4.298971 2.510326 2.492936 22 H 3.289114 2.660445 2.651999 4.566908 2.846791 23 H 2.649745 3.304857 4.447848 2.623961 3.923987 21 22 23 21 H 0.000000 22 H 3.789083 0.000000 23 H 2.856796 2.722510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624671 -0.996513 -0.163410 2 6 0 -0.456840 -0.771385 -1.064331 3 6 0 -0.285170 0.603252 -1.172644 4 6 0 -1.276950 1.246067 -0.272668 5 8 0 -2.075442 0.246646 0.316727 6 8 0 -1.551123 2.398589 0.019364 7 8 0 -2.252567 -1.976185 0.193381 8 6 0 1.292943 0.855186 1.345199 9 6 0 1.725284 1.199478 -0.033510 10 6 0 1.152680 -1.456601 0.327750 11 6 0 0.814658 -0.580609 1.491833 12 1 0 2.183400 1.014761 2.015127 13 1 0 0.490187 1.562191 1.687803 14 1 0 1.256577 -1.039602 2.416906 15 1 0 -0.300879 -0.566691 1.614058 16 6 0 2.383344 0.266790 -0.800340 17 6 0 2.139002 -1.103257 -0.568793 18 1 0 0.850443 -2.509886 0.444217 19 1 0 1.804966 2.275626 -0.251299 20 1 0 2.590858 -1.853264 -1.233273 21 1 0 2.966449 0.570195 -1.681053 22 1 0 -0.181611 -1.535433 -1.795963 23 1 0 0.186970 1.155251 -1.986817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188136 0.8510420 0.6613111 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3785699523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.001159 -0.002690 -0.010226 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) = -0.524904563997E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004358 -0.001890059 -0.000183038 2 6 -0.022863056 0.003498027 0.013989737 3 6 0.005928035 0.007369047 0.013163656 4 6 -0.005168626 -0.001816385 -0.001732891 5 8 -0.001511683 0.002991945 -0.000613806 6 8 0.000703951 0.000292872 -0.000628629 7 8 0.003899061 0.003690017 0.000485172 8 6 0.000009221 0.001815977 0.002270557 9 6 0.010705835 -0.016506589 -0.006506476 10 6 0.015017038 -0.017963981 -0.018389574 11 6 -0.002903888 -0.001091369 0.007772636 12 1 -0.000866874 -0.000033804 -0.001058235 13 1 0.000058403 0.000383471 0.000183896 14 1 -0.000368914 -0.000156998 0.000262438 15 1 0.003440743 0.003074667 -0.005249001 16 6 -0.017835510 0.001980385 -0.006888297 17 6 0.009028251 0.017071853 0.004660500 18 1 -0.001697830 0.001289605 0.003016049 19 1 -0.001476308 0.002193020 0.003632631 20 1 0.000488168 -0.000554910 0.000183492 21 1 0.000282683 -0.001032659 0.000165787 22 1 0.002614735 -0.002879261 -0.004341796 23 1 0.001512210 -0.001724873 -0.004194809 ------------------------------------------------------------------- Cartesian Forces: Max 0.022863056 RMS 0.006993446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012728711 RMS 0.002139539 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02453 0.00331 0.01023 0.01213 0.01436 Eigenvalues --- 0.01627 0.01987 0.02033 0.02091 0.02402 Eigenvalues --- 0.02507 0.02929 0.03147 0.03473 0.03539 Eigenvalues --- 0.03686 0.04312 0.04600 0.05058 0.05401 Eigenvalues --- 0.05498 0.06575 0.06905 0.06977 0.07347 Eigenvalues --- 0.07587 0.08559 0.08671 0.08739 0.09936 Eigenvalues --- 0.10967 0.11582 0.12618 0.14224 0.15578 Eigenvalues --- 0.15798 0.17047 0.17824 0.19345 0.24233 Eigenvalues --- 0.24974 0.26179 0.27144 0.28125 0.30311 Eigenvalues --- 0.30913 0.31299 0.31363 0.31440 0.32329 Eigenvalues --- 0.32679 0.32711 0.33053 0.33078 0.33773 Eigenvalues --- 0.34079 0.34084 0.37591 0.38618 0.40949 Eigenvalues --- 0.43838 0.96187 0.963091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D19 D15 D86 1 0.51169 0.44121 0.16997 -0.16757 0.15516 D78 D6 D35 D3 D8 1 -0.14986 -0.14558 0.14530 -0.14120 -0.12943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00364 0.01408 0.02065 -0.02453 2 R2 -0.03016 0.00357 0.00229 0.00331 3 R3 0.00079 0.00470 -0.00027 0.01023 4 R4 0.27879 0.11832 -0.00032 0.01213 5 R5 0.04326 -0.09706 0.00214 0.01436 6 R6 -0.18372 0.51169 0.00026 0.01627 7 R7 0.00658 -0.00734 -0.00032 0.01987 8 R8 0.00184 0.02588 -0.00007 0.02033 9 R9 -0.29641 0.44121 -0.00125 0.02091 10 R10 0.00629 -0.00350 0.00032 0.02402 11 R11 -0.00094 0.01703 -0.00095 0.02507 12 R12 0.00127 -0.00614 0.00051 0.02929 13 R13 0.41120 0.04652 0.00036 0.03147 14 R14 0.01133 -0.00646 -0.00076 0.03473 15 R15 0.00243 0.00831 0.00096 0.03539 16 R16 -0.00145 0.00464 -0.00008 0.03686 17 R17 -0.00057 -0.00265 -0.00033 0.04312 18 R18 0.04085 -0.08795 -0.00199 0.04600 19 R19 0.00369 -0.00081 0.00016 0.05058 20 R20 0.01188 -0.02663 -0.00027 0.05401 21 R21 0.03709 -0.09644 -0.00143 0.05498 22 R22 0.00386 -0.00022 0.00020 0.06575 23 R23 -0.00087 -0.00362 0.00210 0.06905 24 R24 0.00537 0.00501 0.00092 0.06977 25 R25 -0.02581 0.10020 0.00156 0.07347 26 R26 -0.00146 0.00147 -0.00050 0.07587 27 R27 -0.00143 0.00183 0.00295 0.08559 28 A1 0.01225 -0.01320 -0.00151 0.08671 29 A2 0.00264 0.00399 0.00187 0.08739 30 A3 -0.02878 0.02422 0.00053 0.09936 31 A4 -0.01509 0.00908 0.00185 0.10967 32 A5 -0.02527 -0.00699 0.00132 0.11582 33 A6 -0.01257 0.02343 0.00083 0.12618 34 A7 0.05970 -0.06416 -0.00149 0.14224 35 A8 -0.01963 0.02146 -0.00008 0.15578 36 A9 0.02532 -0.02320 -0.00015 0.15798 37 A10 -0.03783 0.03238 0.00178 0.17047 38 A11 0.06206 -0.07424 0.00062 0.17824 39 A12 -0.00765 0.01156 -0.00368 0.19345 40 A13 -0.01420 -0.00208 -0.00317 0.24233 41 A14 -0.02963 0.03630 -0.00090 0.24974 42 A15 0.06684 -0.04556 -0.00021 0.26179 43 A16 -0.01340 0.00708 0.00130 0.27144 44 A17 0.08095 -0.09567 -0.00365 0.28125 45 A18 -0.00130 -0.01550 -0.00235 0.30311 46 A19 0.00097 0.01164 0.00257 0.30913 47 A20 0.00017 0.00431 0.00046 0.31299 48 A21 0.00892 -0.00538 0.00034 0.31363 49 A22 0.00311 -0.01804 0.00002 0.31440 50 A23 -0.00964 0.01486 0.00475 0.32329 51 A24 -0.00006 -0.00429 -0.00006 0.32679 52 A25 0.00228 -0.00046 0.00120 0.32711 53 A26 0.00166 -0.00964 -0.00018 0.33053 54 A27 0.00383 0.00293 -0.00048 0.33078 55 A28 0.00247 -0.00492 0.00168 0.33773 56 A29 0.04689 -0.04292 0.00017 0.34079 57 A30 0.09830 -0.05743 0.00120 0.34084 58 A31 -0.02833 -0.04883 -0.00312 0.37591 59 A32 -0.03475 0.02860 -0.00802 0.38618 60 A33 -0.00189 0.00889 -0.00169 0.40949 61 A34 -0.00642 0.01674 0.01251 0.43838 62 A35 0.04768 -0.05221 0.00141 0.96187 63 A36 0.06274 -0.07579 0.00513 0.96309 64 A37 0.02082 -0.04976 0.000001000.00000 65 A38 -0.03229 0.03004 0.000001000.00000 66 A39 -0.00645 0.01964 0.000001000.00000 67 A40 -0.01136 0.01772 0.000001000.00000 68 A41 -0.01164 0.01684 0.000001000.00000 69 A42 0.00620 -0.02283 0.000001000.00000 70 A43 -0.00240 0.00395 0.000001000.00000 71 A44 -0.00469 -0.01652 0.000001000.00000 72 A45 0.01291 0.01445 0.000001000.00000 73 A46 0.00033 0.00428 0.000001000.00000 74 A47 -0.10645 0.05412 0.000001000.00000 75 A48 -0.14847 0.05822 0.000001000.00000 76 A49 -0.01316 0.01193 0.000001000.00000 77 A50 -0.00684 0.01696 0.000001000.00000 78 A51 0.01823 -0.02750 0.000001000.00000 79 A52 -0.01776 0.01917 0.000001000.00000 80 A53 -0.00494 0.01480 0.000001000.00000 81 A54 0.01981 -0.02862 0.000001000.00000 82 D1 -0.00273 0.02193 0.000001000.00000 83 D2 0.04354 -0.02095 0.000001000.00000 84 D3 0.14728 -0.14120 0.000001000.00000 85 D4 -0.00952 0.01755 0.000001000.00000 86 D5 0.03675 -0.02534 0.000001000.00000 87 D6 0.14049 -0.14558 0.000001000.00000 88 D7 -0.07472 0.03370 0.000001000.00000 89 D8 0.07529 -0.12943 0.000001000.00000 90 D9 -0.00056 -0.03029 0.000001000.00000 91 D10 0.00453 -0.02678 0.000001000.00000 92 D11 0.11378 -0.05194 0.000001000.00000 93 D12 0.10180 -0.04156 0.000001000.00000 94 D13 0.00474 -0.00590 0.000001000.00000 95 D14 0.07126 -0.05346 0.000001000.00000 96 D15 0.15544 -0.16757 0.000001000.00000 97 D16 -0.06640 0.06551 0.000001000.00000 98 D17 0.00012 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-0.03952 0.000001000.00000 122 D41 -0.00133 -0.02080 0.000001000.00000 123 D42 0.01232 -0.02158 0.000001000.00000 124 D43 0.00923 -0.04056 0.000001000.00000 125 D44 -0.00963 -0.02183 0.000001000.00000 126 D45 0.00401 -0.02262 0.000001000.00000 127 D46 0.00457 0.02465 0.000001000.00000 128 D47 -0.01480 0.05173 0.000001000.00000 129 D48 0.00001 0.03752 0.000001000.00000 130 D49 -0.01935 0.06460 0.000001000.00000 131 D50 -0.07248 0.01013 0.000001000.00000 132 D51 0.03890 0.03305 0.000001000.00000 133 D52 -0.09734 0.12032 0.000001000.00000 134 D53 0.03144 -0.04382 0.000001000.00000 135 D54 0.03511 0.02708 0.000001000.00000 136 D55 -0.10112 0.11434 0.000001000.00000 137 D56 0.02765 -0.04979 0.000001000.00000 138 D57 0.03918 0.01863 0.000001000.00000 139 D58 -0.09706 0.10589 0.000001000.00000 140 D59 0.03172 -0.05824 0.000001000.00000 141 D60 -0.06169 0.01857 0.000001000.00000 142 D61 -0.07133 -0.00817 0.000001000.00000 143 D62 -0.06886 -0.01349 0.000001000.00000 144 D63 -0.05664 0.02119 0.000001000.00000 145 D64 -0.06629 -0.00555 0.000001000.00000 146 D65 -0.06382 -0.01087 0.000001000.00000 147 D66 -0.06278 0.03107 0.000001000.00000 148 D67 -0.07243 0.00433 0.000001000.00000 149 D68 -0.06996 -0.00099 0.000001000.00000 150 D69 0.03285 -0.04618 0.000001000.00000 151 D70 0.02247 -0.03935 0.000001000.00000 152 D71 0.14212 -0.12753 0.000001000.00000 153 D72 0.13174 -0.12070 0.000001000.00000 154 D73 0.00641 0.04462 0.000001000.00000 155 D74 -0.00397 0.05146 0.000001000.00000 156 D75 0.09245 -0.03357 0.000001000.00000 157 D76 0.09583 -0.00335 0.000001000.00000 158 D77 0.09104 -0.00726 0.000001000.00000 159 D78 0.18988 -0.14986 0.000001000.00000 160 D79 0.19325 -0.11964 0.000001000.00000 161 D80 0.18846 -0.12355 0.000001000.00000 162 D81 0.04641 0.04402 0.000001000.00000 163 D82 0.04979 0.07423 0.000001000.00000 164 D83 0.04499 0.07032 0.000001000.00000 165 D84 -0.06758 0.05094 0.000001000.00000 166 D85 -0.05394 0.02478 0.000001000.00000 167 D86 -0.15802 0.15516 0.000001000.00000 168 D87 -0.14437 0.12900 0.000001000.00000 169 D88 -0.00653 -0.05104 0.000001000.00000 170 D89 0.00712 -0.07720 0.000001000.00000 171 D90 -0.08925 -0.00050 0.000001000.00000 172 D91 0.04698 -0.01623 0.000001000.00000 173 D92 -0.08152 -0.03258 0.000001000.00000 174 D93 0.05470 -0.04831 0.000001000.00000 175 D94 -0.08302 -0.02306 0.000001000.00000 176 D95 0.05321 -0.03879 0.000001000.00000 177 D96 -0.01601 -0.00950 0.000001000.00000 178 D97 -0.03238 0.02145 0.000001000.00000 179 D98 -0.00340 -0.02050 0.000001000.00000 180 D99 -0.01976 0.01045 0.000001000.00000 RFO step: Lambda0=1.175358839D-02 Lambda=-2.68034743D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.02433024 RMS(Int)= 0.00071225 Iteration 2 RMS(Cart)= 0.00063644 RMS(Int)= 0.00042882 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00042882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81954 0.00295 0.00000 0.00300 0.00272 2.82226 R2 2.65852 0.00184 0.00000 0.00457 0.00311 2.66163 R3 2.29997 0.00536 0.00000 0.00342 0.00342 2.30339 R4 4.26617 0.00233 0.00000 0.05056 0.05126 4.31743 R5 2.62586 -0.00633 0.00000 0.02454 0.02441 2.65026 R6 4.22470 0.01273 0.00000 -0.15080 -0.15136 4.07334 R7 2.06561 -0.00086 0.00000 0.00126 0.00126 2.06686 R8 2.80724 0.00296 0.00000 -0.00085 -0.00074 2.80650 R9 4.50969 0.00703 0.00000 -0.18841 -0.18885 4.32085 R10 2.06188 -0.00097 0.00000 -0.00059 -0.00059 2.06129 R11 2.66164 0.00275 0.00000 0.00065 0.00034 2.66198 R12 2.30575 -0.00028 0.00000 0.00190 0.00190 2.30764 R13 4.42924 0.00215 0.00000 0.09190 0.09258 4.52182 R14 2.80692 0.00083 0.00000 0.00400 0.00402 2.81094 R15 2.87323 0.00110 0.00000 0.00116 0.00126 2.87450 R16 2.12725 0.00066 0.00000 0.00020 0.00020 2.12745 R17 2.12260 0.00016 0.00000 0.00108 0.00108 2.12368 R18 2.59862 -0.01021 0.00000 0.02023 0.02057 2.61918 R19 2.08031 -0.00001 0.00000 0.00017 0.00017 2.08048 R20 2.82620 -0.00246 0.00000 0.00282 0.00267 2.82888 R21 2.60582 -0.01003 0.00000 0.02250 0.02258 2.62840 R22 2.08241 0.00017 0.00000 0.00055 0.00055 2.08296 R23 2.12267 -0.00045 0.00000 0.00087 0.00087 2.12353 R24 2.12084 0.00311 0.00000 0.00203 0.00271 2.12355 R25 2.66602 0.01155 0.00000 -0.01895 -0.01852 2.64750 R26 2.07674 0.00085 0.00000 0.00135 0.00135 2.07809 R27 2.07717 0.00067 0.00000 0.00081 0.00081 2.07798 A1 1.90026 -0.00099 0.00000 0.00204 0.00254 1.90281 A2 2.34937 0.00066 0.00000 -0.00022 -0.00008 2.34929 A3 1.55851 0.00091 0.00000 -0.00760 -0.00765 1.55086 A4 2.03301 0.00033 0.00000 -0.00175 -0.00240 2.03061 A5 1.79769 -0.00105 0.00000 -0.00879 -0.00891 1.78879 A6 1.86819 0.00167 0.00000 -0.00427 -0.00465 1.86355 A7 1.71254 -0.00188 0.00000 0.02300 0.02278 1.73533 A8 2.08952 -0.00001 0.00000 -0.00787 -0.00902 2.08050 A9 1.83672 -0.00007 0.00000 0.01213 0.01209 1.84881 A10 2.22460 -0.00041 0.00000 -0.01935 -0.02033 2.20427 A11 1.59206 -0.00080 0.00000 0.03047 0.03104 1.62310 A12 1.87378 0.00099 0.00000 -0.00309 -0.00315 1.87063 A13 1.89023 0.00047 0.00000 -0.00305 -0.00321 1.88702 A14 2.22952 0.00019 0.00000 -0.01275 -0.01359 2.21593 A15 1.73671 -0.00101 0.00000 0.02921 0.02907 1.76578 A16 2.12004 -0.00050 0.00000 -0.00832 -0.00985 2.11019 A17 1.43563 -0.00138 0.00000 0.03718 0.03764 1.47326 A18 1.90177 -0.00084 0.00000 0.00436 0.00417 1.90594 A19 2.35146 0.00107 0.00000 -0.00175 -0.00169 2.34978 A20 2.02941 -0.00021 0.00000 -0.00226 -0.00219 2.02721 A21 1.87817 -0.00077 0.00000 0.00077 0.00081 1.87898 A22 1.61944 0.00032 0.00000 0.01205 0.01194 1.63138 A23 1.98227 0.00045 0.00000 -0.00516 -0.00558 1.97669 A24 1.86428 -0.00045 0.00000 -0.00206 -0.00189 1.86239 A25 1.92329 0.00020 0.00000 0.00336 0.00346 1.92675 A26 1.90213 0.00026 0.00000 0.00311 0.00300 1.90513 A27 1.91788 -0.00033 0.00000 0.00306 0.00340 1.92128 A28 1.86982 -0.00017 0.00000 -0.00234 -0.00241 1.86741 A29 1.71120 -0.00097 0.00000 0.01501 0.01512 1.72632 A30 1.53830 0.00015 0.00000 0.05007 0.05056 1.58887 A31 1.78317 -0.00160 0.00000 -0.02321 -0.02336 1.75980 A32 2.09402 0.00044 0.00000 -0.01335 -0.01467 2.07936 A33 2.01672 0.00087 0.00000 0.00372 0.00371 2.02043 A34 2.11539 -0.00046 0.00000 -0.00605 -0.00585 2.10954 A35 1.71371 -0.00160 0.00000 0.02032 0.02046 1.73417 A36 1.60237 -0.00119 0.00000 0.03229 0.03263 1.63501 A37 1.73282 -0.00015 0.00000 0.00729 0.00729 1.74010 A38 2.11489 0.00129 0.00000 -0.01188 -0.01334 2.10154 A39 1.99940 0.00062 0.00000 0.00078 0.00036 1.99975 A40 2.10577 -0.00080 0.00000 -0.01190 -0.01221 2.09356 A41 1.98991 -0.00031 0.00000 -0.00848 -0.00921 1.98070 A42 1.91935 0.00029 0.00000 0.00213 0.00209 1.92144 A43 1.88753 -0.00036 0.00000 0.00054 0.00119 1.88872 A44 1.88889 -0.00078 0.00000 0.00524 0.00543 1.89432 A45 1.89303 0.00195 0.00000 0.00748 0.00777 1.90080 A46 1.88224 -0.00079 0.00000 -0.00696 -0.00729 1.87494 A47 2.08833 -0.00049 0.00000 -0.05105 -0.05153 2.03680 A48 2.34141 -0.00019 0.00000 -0.06500 -0.06507 2.27633 A49 2.07631 -0.00082 0.00000 -0.00941 -0.00992 2.06640 A50 2.11012 0.00078 0.00000 -0.00436 -0.00418 2.10594 A51 2.08465 0.00005 0.00000 0.01111 0.01129 2.09594 A52 2.07080 0.00049 0.00000 -0.00795 -0.00866 2.06214 A53 2.10858 0.00000 0.00000 -0.00620 -0.00591 2.10267 A54 2.08542 -0.00038 0.00000 0.01117 0.01147 2.09689 D1 -0.06445 0.00069 0.00000 -0.00714 -0.00709 -0.07154 D2 1.83354 0.00034 0.00000 0.01339 0.01328 1.84682 D3 -2.77244 -0.00170 0.00000 0.06097 0.06101 -2.71143 D4 3.03911 0.00079 0.00000 -0.00469 -0.00468 3.03442 D5 -1.34608 0.00044 0.00000 0.01584 0.01568 -1.33040 D6 0.33111 -0.00161 0.00000 0.06342 0.06342 0.39453 D7 -1.36451 0.00043 0.00000 -0.02523 -0.02534 -1.38985 D8 2.21069 -0.00196 0.00000 0.04288 0.04276 2.25345 D9 0.03354 -0.00054 0.00000 0.01148 0.01147 0.04501 D10 -3.07780 -0.00063 0.00000 0.00951 0.00953 -3.06828 D11 -0.27718 -0.00154 0.00000 0.04559 0.04448 -0.23270 D12 2.09447 -0.00078 0.00000 0.04099 0.04018 2.13465 D13 0.06687 -0.00063 0.00000 0.00023 0.00017 0.06704 D14 1.92735 -0.00115 0.00000 0.03075 0.03045 1.95780 D15 -2.70842 -0.00253 0.00000 0.07254 0.07212 -2.63629 D16 -1.74281 0.00088 0.00000 -0.02829 -0.02803 -1.77084 D17 0.11767 0.00036 0.00000 0.00223 0.00225 0.11992 D18 1.76508 -0.00102 0.00000 0.04402 0.04392 1.80901 D19 2.73084 0.00221 0.00000 -0.07056 -0.07005 2.66079 D20 -1.69186 0.00169 0.00000 -0.04004 -0.03977 -1.73163 D21 -0.04444 0.00031 0.00000 0.00174 0.00190 -0.04254 D22 -0.93910 -0.00065 0.00000 -0.00549 -0.00534 -0.94444 D23 -3.06587 -0.00154 0.00000 -0.00207 -0.00169 -3.06756 D24 1.09731 -0.00044 0.00000 0.00229 0.00235 1.09966 D25 0.98464 0.00046 0.00000 0.00091 0.00101 0.98565 D26 -1.14214 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-0.00571 -0.00532 -1.28481 D45 0.84196 -0.00028 0.00000 -0.00245 -0.00220 0.83976 D46 0.00774 -0.00001 0.00000 -0.01094 -0.01096 -0.00321 D47 1.20702 0.00020 0.00000 -0.01747 -0.01740 1.18962 D48 3.11901 0.00072 0.00000 -0.00151 -0.00144 3.11757 D49 -1.96490 0.00093 0.00000 -0.00805 -0.00789 -1.97279 D50 -0.48453 0.00037 0.00000 -0.01365 -0.01273 -0.49726 D51 0.97286 0.00081 0.00000 0.01568 0.01603 0.98889 D52 -0.64160 0.00112 0.00000 -0.04925 -0.04886 -0.69047 D53 2.85202 -0.00130 0.00000 -0.00165 -0.00142 2.85060 D54 3.07033 0.00110 0.00000 0.01504 0.01513 3.08547 D55 1.45587 0.00142 0.00000 -0.04989 -0.04976 1.40611 D56 -1.33369 -0.00100 0.00000 -0.00229 -0.00232 -1.33601 D57 -1.18748 0.00076 0.00000 0.01286 0.01300 -1.17448 D58 -2.80194 0.00108 0.00000 -0.05208 -0.05189 -2.85383 D59 0.69168 -0.00135 0.00000 -0.00447 -0.00445 0.68724 D60 0.22949 0.00058 0.00000 -0.02916 -0.02898 0.20050 D61 2.35440 -0.00044 0.00000 -0.02671 -0.02684 2.32756 D62 -1.87750 -0.00143 0.00000 -0.03358 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3.09567 0.00085 0.00000 0.02070 0.02034 3.11601 D82 0.95403 0.00127 0.00000 0.01982 0.01989 0.97392 D83 -1.08360 0.00157 0.00000 0.02122 0.02137 -1.06223 D84 1.23348 -0.00022 0.00000 -0.02840 -0.02823 1.20525 D85 -1.70222 -0.00075 0.00000 -0.01322 -0.01324 -1.71546 D86 -0.52405 0.00222 0.00000 -0.07067 -0.07020 -0.59425 D87 2.82343 0.00169 0.00000 -0.05549 -0.05521 2.76822 D88 3.01210 -0.00124 0.00000 -0.00195 -0.00199 3.01011 D89 0.07639 -0.00178 0.00000 0.01323 0.01300 0.08940 D90 1.73405 -0.00055 0.00000 -0.03245 -0.03135 1.70271 D91 1.01477 -0.00035 0.00000 0.00779 0.00666 1.02143 D92 -0.43224 -0.00115 0.00000 -0.02706 -0.02566 -0.45790 D93 -1.15153 -0.00095 0.00000 0.01318 0.01235 -1.13918 D94 -2.47415 -0.00083 0.00000 -0.03347 -0.03224 -2.50638 D95 3.08975 -0.00064 0.00000 0.00677 0.00577 3.09552 D96 0.10939 -0.00061 0.00000 -0.01385 -0.01389 0.09551 D97 3.04789 -0.00005 0.00000 -0.03088 -0.03091 3.01698 D98 -2.86720 -0.00073 0.00000 0.00456 0.00457 -2.86263 D99 0.07130 -0.00016 0.00000 -0.01247 -0.01246 0.05884 Item Value Threshold Converged? Maximum Force 0.012729 0.000450 NO RMS Force 0.002140 0.000300 NO Maximum Displacement 0.117640 0.001800 NO RMS Displacement 0.024434 0.001200 NO Predicted change in Energy= 4.588437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900010 5.380544 0.586717 2 6 0 -2.975816 3.928153 0.926250 3 6 0 -4.229457 3.475419 0.490009 4 6 0 -4.890630 4.612247 -0.199994 5 8 0 -4.058997 5.746740 -0.124940 6 8 0 -5.960368 4.765760 -0.768594 7 8 0 -2.100647 6.272152 0.814266 8 6 0 -3.348426 2.993298 -2.245981 9 6 0 -3.897518 2.032304 -1.252199 10 6 0 -1.543730 3.159397 -0.489517 11 6 0 -2.115075 3.732054 -1.749107 12 1 0 -3.077107 2.394278 -3.159754 13 1 0 -4.138999 3.728525 -2.558014 14 1 0 -1.316224 3.724691 -2.539386 15 1 0 -2.397697 4.804186 -1.566251 16 6 0 -3.021630 1.274732 -0.490668 17 6 0 -1.783260 1.832713 -0.147307 18 1 0 -0.634142 3.665623 -0.127098 19 1 0 -4.927527 1.689843 -1.436242 20 1 0 -1.115623 1.307654 0.551071 21 1 0 -3.353525 0.337715 -0.020413 22 1 0 -2.414476 3.551065 1.785879 23 1 0 -4.816342 2.659778 0.914406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493476 0.000000 3 C 2.325142 1.402459 0.000000 4 C 2.274151 2.324419 1.485136 0.000000 5 O 1.408477 2.363375 2.359262 1.408659 0.000000 6 O 3.403031 3.532936 2.499023 1.221152 2.234239 7 O 1.218903 2.504555 3.529688 3.401178 2.234570 8 C 3.731515 3.328039 2.914498 3.030752 3.547558 9 C 3.948081 3.031405 2.286493 2.957957 3.885076 10 C 2.816251 2.155516 2.876191 3.660100 3.626821 11 C 2.964745 2.817243 3.090326 3.298210 3.236620 12 H 4.794287 4.365599 3.977128 4.119276 4.627440 13 H 3.762126 3.678714 3.059851 2.627960 3.162189 14 H 3.875919 3.847891 4.210261 4.363128 4.176246 15 H 2.284683 2.704480 3.057642 2.849248 2.392844 16 C 4.246556 3.008387 2.695106 3.836229 4.605295 17 C 3.791177 2.639238 3.014719 4.169452 4.527591 18 H 2.929957 2.581065 3.652847 4.361089 4.007579 19 H 4.671666 3.794809 2.717724 3.173344 4.351123 20 H 4.446767 3.235442 3.794587 5.072978 5.368977 21 H 5.099452 3.732302 3.297419 4.546049 5.455838 22 H 2.240698 1.093737 2.231403 3.346810 3.343152 23 H 3.343991 2.235274 1.090787 2.249342 3.344121 6 7 8 9 10 6 O 0.000000 7 O 4.435326 0.000000 8 C 3.485188 4.655422 0.000000 9 C 3.458468 5.047310 1.487486 0.000000 10 C 4.707970 3.420418 2.523823 2.718885 0.000000 11 C 4.100759 3.608765 1.521118 2.512602 1.496976 12 H 4.433370 5.637749 1.125797 2.107810 3.172824 13 H 2.755950 4.690116 1.123801 2.154212 3.367196 14 H 5.078149 4.283907 2.179648 3.344263 2.138522 15 H 3.651076 2.812477 2.155281 3.167241 2.143349 16 C 4.571729 5.246453 2.478182 1.386011 2.395026 17 C 5.141692 4.553458 2.863762 2.393890 1.390889 18 H 5.476359 3.135411 3.508422 3.818796 1.102254 19 H 3.312670 5.835546 2.201870 1.100941 3.808669 20 H 6.096849 5.068114 3.956046 3.393499 2.166806 21 H 5.192590 6.122413 3.464866 2.164453 3.384864 22 H 4.535876 2.906344 4.176035 3.706207 2.467596 23 H 2.928557 4.520429 3.500580 2.435597 3.595915 11 12 13 14 15 11 C 0.000000 12 H 2.169119 0.000000 13 H 2.179589 1.808293 0.000000 14 H 1.123725 2.292501 2.822839 0.000000 15 H 1.123733 2.967913 2.274373 1.811597 0.000000 16 C 2.905846 2.894906 3.397578 3.620490 3.742087 17 C 2.506663 3.326294 3.867184 3.085408 3.349714 18 H 2.197382 4.096510 4.265833 2.507560 2.545115 19 H 3.489756 2.625029 2.456903 4.289410 4.014483 20 H 3.488185 4.335711 4.966671 3.928515 4.283981 21 H 4.005456 3.763152 4.307433 4.686941 4.822093 22 H 3.552256 5.122160 4.677059 4.465895 3.578738 23 H 3.942197 4.437815 3.695769 5.031256 4.074553 16 17 18 19 20 16 C 0.000000 17 C 1.400999 0.000000 18 H 3.398329 2.163432 0.000000 19 H 2.167689 3.401203 4.904154 0.000000 20 H 2.172364 1.099617 2.500350 4.315796 0.000000 21 H 1.099680 2.171832 4.298999 2.512032 2.505111 22 H 3.276125 2.662400 2.615759 4.490172 2.871352 23 H 2.667128 3.318260 4.425748 2.545326 3.956711 21 22 23 21 H 0.000000 22 H 3.803962 0.000000 23 H 2.899258 2.706071 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595065 -1.019482 -0.174766 2 6 0 -0.401717 -0.773368 -1.038374 3 6 0 -0.256025 0.617757 -1.140534 4 6 0 -1.291837 1.232283 -0.271578 5 8 0 -2.081837 0.214670 0.298234 6 8 0 -1.599579 2.378108 0.017544 7 8 0 -2.219238 -2.011399 0.160247 8 6 0 1.244769 0.864078 1.345677 9 6 0 1.656974 1.215102 -0.039778 10 6 0 1.148865 -1.433462 0.305583 11 6 0 0.816289 -0.587767 1.495176 12 1 0 2.135434 1.056345 2.006863 13 1 0 0.423144 1.546770 1.694665 14 1 0 1.299800 -1.041461 2.402445 15 1 0 -0.295181 -0.610895 1.659119 16 6 0 2.395581 0.302102 -0.775927 17 6 0 2.176667 -1.064043 -0.555652 18 1 0 0.868976 -2.494939 0.405034 19 1 0 1.699602 2.291244 -0.268187 20 1 0 2.658178 -1.811746 -1.202371 21 1 0 3.004858 0.632161 -1.629823 22 1 0 -0.133827 -1.510144 -1.801038 23 1 0 0.177237 1.172428 -1.973865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271209 0.8587553 0.6635533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2073645913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.002909 0.004207 -0.008658 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) = -0.481722398972E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372102 -0.000842022 0.000344890 2 6 -0.011290629 0.002935772 0.006814274 3 6 0.002762663 0.002061565 0.004302331 4 6 -0.004496073 -0.002030009 -0.001632460 5 8 0.000205896 0.001321527 0.000587976 6 8 0.001364016 0.000238142 -0.000138681 7 8 0.001743912 0.001097497 -0.000432928 8 6 -0.000059224 0.001001428 0.001201651 9 6 0.006159008 -0.007928675 -0.004106138 10 6 0.009965325 -0.008882656 -0.012753797 11 6 -0.003282830 -0.000313615 0.006166934 12 1 -0.000524742 0.000307660 -0.001075852 13 1 0.000329086 0.000062616 0.000715667 14 1 -0.000537053 -0.000676144 0.000596348 15 1 0.003378401 0.001905736 -0.003984684 16 6 -0.009872903 0.001333179 -0.001636041 17 6 0.002871438 0.009719971 0.004846593 18 1 -0.001251661 0.001469647 0.002686542 19 1 -0.001225606 0.001904193 0.003006634 20 1 0.000429163 -0.000665066 -0.000554318 21 1 0.000792155 -0.000879128 -0.000707823 22 1 0.001701976 -0.002069351 -0.002611248 23 1 0.000465579 -0.001072268 -0.001635868 ------------------------------------------------------------------- Cartesian Forces: Max 0.012753797 RMS 0.003933472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005763654 RMS 0.001098363 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02932 0.00178 0.01024 0.01227 0.01450 Eigenvalues --- 0.01679 0.01995 0.02064 0.02112 0.02434 Eigenvalues --- 0.02559 0.02995 0.03222 0.03548 0.03590 Eigenvalues --- 0.03747 0.04347 0.04613 0.05044 0.05377 Eigenvalues --- 0.05501 0.06588 0.06828 0.07078 0.07155 Eigenvalues --- 0.07502 0.08435 0.08594 0.08634 0.09916 Eigenvalues --- 0.10799 0.11410 0.12664 0.14028 0.15506 Eigenvalues --- 0.15752 0.16995 0.17926 0.19297 0.24196 Eigenvalues --- 0.24987 0.26244 0.27088 0.28066 0.30284 Eigenvalues --- 0.31127 0.31300 0.31363 0.31440 0.32306 Eigenvalues --- 0.32679 0.32708 0.33053 0.33078 0.33797 Eigenvalues --- 0.34079 0.34084 0.37442 0.38659 0.40968 Eigenvalues --- 0.43783 0.96186 0.963091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D19 D35 1 0.51456 0.48762 -0.16863 0.15813 0.15050 D6 D78 D86 D3 D36 1 -0.14762 -0.14236 0.13865 -0.13710 0.13391 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00190 0.01781 0.00908 -0.02932 2 R2 -0.02834 0.00773 0.00381 0.00178 3 R3 0.00096 0.00479 -0.00005 0.01024 4 R4 0.25451 0.11196 -0.00021 0.01227 5 R5 0.04842 -0.09957 0.00125 0.01450 6 R6 -0.21387 0.51456 -0.00023 0.01679 7 R7 0.00776 -0.00665 -0.00020 0.01995 8 R8 0.00390 0.02489 0.00048 0.02064 9 R9 -0.31792 0.48762 -0.00055 0.02112 10 R10 0.00766 -0.00480 -0.00047 0.02434 11 R11 -0.00166 0.01212 -0.00156 0.02559 12 R12 0.00105 -0.00444 0.00091 0.02995 13 R13 0.39925 0.03470 -0.00130 0.03222 14 R14 0.01341 -0.00635 0.00035 0.03548 15 R15 0.00261 0.00946 0.00127 0.03590 16 R16 -0.00173 0.00276 0.00025 0.03747 17 R17 -0.00066 -0.00024 -0.00084 0.04347 18 R18 0.04575 -0.08614 -0.00039 0.04613 19 R19 0.00448 -0.00103 0.00036 0.05044 20 R20 0.01323 -0.01780 -0.00051 0.05377 21 R21 0.04106 -0.09403 -0.00136 0.05501 22 R22 0.00453 -0.00261 -0.00162 0.06588 23 R23 -0.00103 -0.00041 0.00029 0.06828 24 R24 0.00504 0.00650 -0.00034 0.07078 25 R25 -0.02628 0.09502 0.00077 0.07155 26 R26 -0.00166 0.00202 0.00053 0.07502 27 R27 -0.00166 0.00195 0.00279 0.08435 28 A1 0.01225 -0.01155 0.00079 0.08594 29 A2 0.00243 0.00338 -0.00051 0.08634 30 A3 -0.03111 0.02238 0.00051 0.09916 31 A4 -0.01480 0.00788 -0.00020 0.10799 32 A5 -0.02662 0.00218 -0.00056 0.11410 33 A6 -0.01300 0.02052 -0.00032 0.12664 34 A7 0.06031 -0.06197 -0.00107 0.14028 35 A8 -0.02450 0.02545 0.00018 0.15506 36 A9 0.02426 -0.02533 0.00057 0.15752 37 A10 -0.04477 0.04017 0.00083 0.16995 38 A11 0.06595 -0.07008 0.00058 0.17926 39 A12 -0.00850 0.01291 -0.00291 0.19297 40 A13 -0.01108 -0.00269 -0.00212 0.24196 41 A14 -0.03592 0.04073 -0.00097 0.24987 42 A15 0.06605 -0.04521 -0.00059 0.26244 43 A16 -0.02002 0.01296 0.00171 0.27088 44 A17 0.08704 -0.09765 -0.00146 0.28066 45 A18 -0.00055 -0.01172 -0.00107 0.30284 46 A19 0.00022 0.00701 0.00075 0.31127 47 A20 0.00026 0.00504 0.00048 0.31300 48 A21 0.00982 -0.00889 -0.00033 0.31363 49 A22 0.00273 -0.01951 -0.00066 0.31440 50 A23 -0.01162 0.01702 0.00145 0.32306 51 A24 0.00209 -0.00782 -0.00028 0.32679 52 A25 0.00140 -0.00048 0.00074 0.32708 53 A26 0.00219 -0.01030 -0.00034 0.33053 54 A27 0.00444 0.00351 -0.00004 0.33078 55 A28 0.00218 -0.00363 0.00031 0.33797 56 A29 0.04676 -0.04408 0.00009 0.34079 57 A30 0.09603 -0.06088 0.00031 0.34084 58 A31 -0.01809 -0.02637 -0.00137 0.37442 59 A32 -0.03998 0.03015 -0.00408 0.38659 60 A33 -0.00248 0.00598 0.00007 0.40968 61 A34 -0.00912 0.01783 0.00666 0.43783 62 A35 0.04774 -0.04854 -0.00051 0.96186 63 A36 0.06330 -0.06381 0.00208 0.96309 64 A37 0.02517 -0.04231 0.000001000.00000 65 A38 -0.03945 0.03243 0.000001000.00000 66 A39 -0.00724 0.01598 0.000001000.00000 67 A40 -0.01428 0.02049 0.000001000.00000 68 A41 -0.01316 0.01673 0.000001000.00000 69 A42 0.00529 -0.02087 0.000001000.00000 70 A43 0.00044 0.00315 0.000001000.00000 71 A44 -0.00325 -0.01364 0.000001000.00000 72 A45 0.01167 0.00837 0.000001000.00000 73 A46 -0.00024 0.00630 0.000001000.00000 74 A47 -0.10482 0.06585 0.000001000.00000 75 A48 -0.14568 0.07479 0.000001000.00000 76 A49 -0.01485 0.01653 0.000001000.00000 77 A50 -0.00622 0.01147 0.000001000.00000 78 A51 0.02072 -0.02765 0.000001000.00000 79 A52 -0.01943 0.01928 0.000001000.00000 80 A53 -0.00389 0.01121 0.000001000.00000 81 A54 0.02262 -0.02788 0.000001000.00000 82 D1 0.00132 0.02046 0.000001000.00000 83 D2 0.04683 -0.02469 0.000001000.00000 84 D3 0.15366 -0.13710 0.000001000.00000 85 D4 -0.00333 0.00994 0.000001000.00000 86 D5 0.04219 -0.03521 0.000001000.00000 87 D6 0.14902 -0.14762 0.000001000.00000 88 D7 -0.07257 0.03688 0.000001000.00000 89 D8 0.07978 -0.12069 0.000001000.00000 90 D9 -0.00259 -0.02614 0.000001000.00000 91 D10 0.00083 -0.01777 0.000001000.00000 92 D11 0.10757 -0.05958 0.000001000.00000 93 D12 0.09561 -0.04899 0.000001000.00000 94 D13 0.00055 -0.00781 0.000001000.00000 95 D14 0.06711 -0.05467 0.000001000.00000 96 D15 0.15812 -0.16863 0.000001000.00000 97 D16 -0.07100 0.06315 0.000001000.00000 98 D17 -0.00444 0.01630 0.000001000.00000 99 D18 0.08657 -0.09766 0.000001000.00000 100 D19 -0.15721 0.15813 0.000001000.00000 101 D20 -0.09064 0.11128 0.000001000.00000 102 D21 0.00036 -0.00268 0.000001000.00000 103 D22 -0.01634 -0.01039 0.000001000.00000 104 D23 0.00103 -0.02027 0.000001000.00000 105 D24 -0.00388 -0.01857 0.000001000.00000 106 D25 -0.00130 -0.01823 0.000001000.00000 107 D26 0.01607 -0.02811 0.000001000.00000 108 D27 0.01115 -0.02641 0.000001000.00000 109 D28 -0.01539 -0.01113 0.000001000.00000 110 D29 0.00198 -0.02101 0.000001000.00000 111 D30 -0.00294 -0.01931 0.000001000.00000 112 D31 -0.00308 -0.00696 0.000001000.00000 113 D32 0.00045 -0.02355 0.000001000.00000 114 D33 -0.01569 0.01054 0.000001000.00000 115 D34 -0.01215 -0.00605 0.000001000.00000 116 D35 -0.15419 0.15050 0.000001000.00000 117 D36 -0.15066 0.13391 0.000001000.00000 118 D37 0.00585 -0.02838 0.000001000.00000 119 D38 -0.01137 -0.01417 0.000001000.00000 120 D39 -0.00059 -0.01390 0.000001000.00000 121 D40 0.02133 -0.03470 0.000001000.00000 122 D41 0.00411 -0.02048 0.000001000.00000 123 D42 0.01488 -0.02021 0.000001000.00000 124 D43 0.01603 -0.03836 0.000001000.00000 125 D44 -0.00120 -0.02414 0.000001000.00000 126 D45 0.00958 -0.02387 0.000001000.00000 127 D46 0.00416 0.01932 0.000001000.00000 128 D47 -0.02245 0.04682 0.000001000.00000 129 D48 0.00136 0.03256 0.000001000.00000 130 D49 -0.02524 0.06007 0.000001000.00000 131 D50 -0.05736 0.01162 0.000001000.00000 132 D51 0.03619 0.02163 0.000001000.00000 133 D52 -0.09403 0.11148 0.000001000.00000 134 D53 0.04033 -0.03119 0.000001000.00000 135 D54 0.03338 0.01375 0.000001000.00000 136 D55 -0.09684 0.10360 0.000001000.00000 137 D56 0.03752 -0.03907 0.000001000.00000 138 D57 0.03785 0.00483 0.000001000.00000 139 D58 -0.09237 0.09468 0.000001000.00000 140 D59 0.04199 -0.04799 0.000001000.00000 141 D60 -0.06060 0.02330 0.000001000.00000 142 D61 -0.07012 0.00192 0.000001000.00000 143 D62 -0.06721 -0.00031 0.000001000.00000 144 D63 -0.05738 0.02940 0.000001000.00000 145 D64 -0.06691 0.00802 0.000001000.00000 146 D65 -0.06400 0.00578 0.000001000.00000 147 D66 -0.06387 0.03784 0.000001000.00000 148 D67 -0.07340 0.01646 0.000001000.00000 149 D68 -0.07049 0.01422 0.000001000.00000 150 D69 0.03610 -0.04522 0.000001000.00000 151 D70 0.03614 -0.04602 0.000001000.00000 152 D71 0.13980 -0.12699 0.000001000.00000 153 D72 0.13984 -0.12779 0.000001000.00000 154 D73 -0.00056 0.02059 0.000001000.00000 155 D74 -0.00052 0.01979 0.000001000.00000 156 D75 0.08968 -0.04482 0.000001000.00000 157 D76 0.09419 -0.01938 0.000001000.00000 158 D77 0.08988 -0.02394 0.000001000.00000 159 D78 0.18421 -0.14236 0.000001000.00000 160 D79 0.18871 -0.11691 0.000001000.00000 161 D80 0.18441 -0.12147 0.000001000.00000 162 D81 0.03838 0.02382 0.000001000.00000 163 D82 0.04289 0.04927 0.000001000.00000 164 D83 0.03858 0.04471 0.000001000.00000 165 D84 -0.06382 0.04868 0.000001000.00000 166 D85 -0.06314 0.03901 0.000001000.00000 167 D86 -0.15111 0.13865 0.000001000.00000 168 D87 -0.15043 0.12898 0.000001000.00000 169 D88 0.00124 -0.03551 0.000001000.00000 170 D89 0.00193 -0.04519 0.000001000.00000 171 D90 -0.07942 0.00943 0.000001000.00000 172 D91 0.03519 -0.01013 0.000001000.00000 173 D92 -0.07084 -0.01833 0.000001000.00000 174 D93 0.04377 -0.03790 0.000001000.00000 175 D94 -0.07305 -0.01010 0.000001000.00000 176 D95 0.04155 -0.02967 0.000001000.00000 177 D96 -0.01836 0.00256 0.000001000.00000 178 D97 -0.02249 0.01729 0.000001000.00000 179 D98 -0.01549 -0.00088 0.000001000.00000 180 D99 -0.01962 0.01386 0.000001000.00000 RFO step: Lambda0=2.584110951D-03 Lambda=-3.53695294D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.03431253 RMS(Int)= 0.00099684 Iteration 2 RMS(Cart)= 0.00095250 RMS(Int)= 0.00057546 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00057546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82226 0.00070 0.00000 0.00098 0.00045 2.82271 R2 2.66163 0.00054 0.00000 0.00158 -0.00026 2.66137 R3 2.30339 0.00187 0.00000 0.00316 0.00316 2.30655 R4 4.31743 0.00098 0.00000 0.12245 0.12316 4.44058 R5 2.65026 -0.00221 0.00000 0.01428 0.01408 2.66434 R6 4.07334 0.00563 0.00000 -0.06150 -0.06162 4.01171 R7 2.06686 -0.00047 0.00000 0.00018 0.00018 2.06705 R8 2.80650 0.00113 0.00000 0.00424 0.00420 2.81070 R9 4.32085 0.00119 0.00000 -0.16464 -0.16542 4.15542 R10 2.06129 -0.00009 0.00000 0.00087 0.00087 2.06216 R11 2.66198 0.00219 0.00000 0.00691 0.00646 2.66844 R12 2.30764 -0.00110 0.00000 -0.00061 -0.00061 2.30703 R13 4.52182 0.00101 0.00000 0.14231 0.14332 4.66514 R14 2.81094 0.00046 0.00000 0.00166 0.00182 2.81276 R15 2.87450 0.00052 0.00000 0.00200 0.00244 2.87693 R16 2.12745 0.00058 0.00000 0.00238 0.00238 2.12982 R17 2.12368 -0.00039 0.00000 -0.00183 -0.00183 2.12184 R18 2.61918 -0.00495 0.00000 0.00952 0.00979 2.62897 R19 2.08048 0.00005 0.00000 0.00026 0.00026 2.08074 R20 2.82888 -0.00225 0.00000 -0.00780 -0.00801 2.82086 R21 2.62840 -0.00497 0.00000 0.00812 0.00804 2.63644 R22 2.08296 0.00053 0.00000 0.00255 0.00255 2.08551 R23 2.12353 -0.00080 0.00000 -0.00201 -0.00201 2.12152 R24 2.12355 0.00086 0.00000 -0.00281 -0.00183 2.12172 R25 2.64750 0.00576 0.00000 -0.00298 -0.00279 2.64471 R26 2.07809 0.00021 0.00000 0.00048 0.00048 2.07857 R27 2.07798 0.00023 0.00000 0.00052 0.00052 2.07850 A1 1.90281 -0.00064 0.00000 -0.00097 -0.00045 1.90236 A2 2.34929 0.00027 0.00000 0.00042 0.00084 2.35013 A3 1.55086 0.00061 0.00000 -0.00368 -0.00417 1.54670 A4 2.03061 0.00038 0.00000 0.00088 -0.00012 2.03049 A5 1.78879 -0.00088 0.00000 -0.01761 -0.01743 1.77135 A6 1.86355 0.00107 0.00000 0.00131 0.00075 1.86430 A7 1.73533 -0.00119 0.00000 0.00805 0.00783 1.74316 A8 2.08050 0.00009 0.00000 -0.00035 -0.00003 2.08047 A9 1.84881 0.00002 0.00000 0.01400 0.01395 1.86276 A10 2.20427 -0.00026 0.00000 -0.01456 -0.01466 2.18961 A11 1.62310 -0.00054 0.00000 0.00362 0.00394 1.62705 A12 1.87063 0.00043 0.00000 -0.00351 -0.00340 1.86723 A13 1.88702 0.00022 0.00000 -0.00723 -0.00746 1.87956 A14 2.21593 0.00019 0.00000 -0.00270 -0.00280 2.21314 A15 1.76578 -0.00062 0.00000 0.02188 0.02159 1.78737 A16 2.11019 -0.00019 0.00000 -0.00741 -0.00784 2.10236 A17 1.47326 -0.00062 0.00000 0.01604 0.01635 1.48961 A18 1.90594 -0.00091 0.00000 -0.00087 -0.00134 1.90460 A19 2.34978 0.00111 0.00000 0.00313 0.00335 2.35313 A20 2.02721 -0.00019 0.00000 -0.00209 -0.00187 2.02534 A21 1.87898 0.00008 0.00000 0.00300 0.00327 1.88224 A22 1.63138 0.00043 0.00000 0.00488 0.00456 1.63594 A23 1.97669 0.00018 0.00000 -0.00305 -0.00336 1.97333 A24 1.86239 -0.00004 0.00000 0.00190 0.00215 1.86454 A25 1.92675 0.00011 0.00000 0.00198 0.00192 1.92867 A26 1.90513 0.00009 0.00000 0.00056 0.00039 1.90552 A27 1.92128 -0.00026 0.00000 0.00289 0.00324 1.92452 A28 1.86741 -0.00009 0.00000 -0.00448 -0.00453 1.86288 A29 1.72632 -0.00026 0.00000 -0.00017 -0.00093 1.72539 A30 1.58887 -0.00016 0.00000 0.04700 0.04755 1.63641 A31 1.75980 -0.00140 0.00000 -0.06667 -0.06670 1.69310 A32 2.07936 0.00034 0.00000 -0.00323 -0.00365 2.07570 A33 2.02043 0.00068 0.00000 0.01005 0.00966 2.03009 A34 2.10954 -0.00029 0.00000 0.00080 0.00150 2.11104 A35 1.73417 -0.00073 0.00000 0.01068 0.01019 1.74436 A36 1.63501 -0.00144 0.00000 -0.00134 -0.00122 1.63379 A37 1.74010 -0.00013 0.00000 -0.02068 -0.02034 1.71976 A38 2.10154 0.00084 0.00000 -0.00600 -0.00616 2.09538 A39 1.99975 0.00052 0.00000 0.01132 0.01136 2.01111 A40 2.09356 -0.00033 0.00000 -0.00058 -0.00048 2.09308 A41 1.98070 0.00012 0.00000 -0.00106 -0.00190 1.97881 A42 1.92144 0.00009 0.00000 -0.00913 -0.00939 1.91205 A43 1.88872 -0.00018 0.00000 0.00723 0.00876 1.89748 A44 1.89432 -0.00065 0.00000 -0.00143 -0.00092 1.89341 A45 1.90080 0.00106 0.00000 0.01031 0.00977 1.91057 A46 1.87494 -0.00045 0.00000 -0.00602 -0.00656 1.86839 A47 2.03680 -0.00069 0.00000 -0.06466 -0.06554 1.97126 A48 2.27633 -0.00069 0.00000 -0.08815 -0.08796 2.18838 A49 2.06640 -0.00065 0.00000 -0.00727 -0.00743 2.05897 A50 2.10594 0.00080 0.00000 0.00186 0.00191 2.10785 A51 2.09594 -0.00010 0.00000 0.00395 0.00404 2.09997 A52 2.06214 0.00049 0.00000 -0.00442 -0.00487 2.05727 A53 2.10267 0.00021 0.00000 0.00109 0.00128 2.10395 A54 2.09689 -0.00053 0.00000 0.00523 0.00550 2.10239 D1 -0.07154 0.00041 0.00000 -0.01099 -0.01111 -0.08266 D2 1.84682 0.00029 0.00000 0.00761 0.00726 1.85408 D3 -2.71143 -0.00103 0.00000 0.01653 0.01653 -2.69490 D4 3.03442 0.00068 0.00000 0.00128 0.00130 3.03572 D5 -1.33040 0.00055 0.00000 0.01988 0.01967 -1.31073 D6 0.39453 -0.00077 0.00000 0.02880 0.02894 0.42347 D7 -1.38985 0.00012 0.00000 -0.02755 -0.02762 -1.41747 D8 2.25345 -0.00132 0.00000 -0.00003 0.00002 2.25347 D9 0.04501 -0.00038 0.00000 0.00253 0.00263 0.04764 D10 -3.06828 -0.00060 0.00000 -0.00722 -0.00725 -3.07552 D11 -0.23270 -0.00055 0.00000 0.05926 0.05726 -0.17544 D12 2.13465 -0.00026 0.00000 0.05512 0.05374 2.18840 D13 0.06704 -0.00029 0.00000 0.01451 0.01461 0.08165 D14 1.95780 -0.00071 0.00000 0.03471 0.03440 1.99220 D15 -2.63629 -0.00128 0.00000 0.04899 0.04884 -2.58746 D16 -1.77084 0.00062 0.00000 -0.00040 0.00006 -1.77078 D17 0.11992 0.00020 0.00000 0.01980 0.01985 0.13977 D18 1.80901 -0.00037 0.00000 0.03408 0.03429 1.84330 D19 2.66079 0.00146 0.00000 -0.00970 -0.00934 2.65146 D20 -1.73163 0.00104 0.00000 0.01050 0.01045 -1.72118 D21 -0.04254 0.00048 0.00000 0.02478 0.02489 -0.01765 D22 -0.94444 -0.00058 0.00000 -0.02765 -0.02703 -0.97147 D23 -3.06756 -0.00098 0.00000 -0.02306 -0.02222 -3.08978 D24 1.09966 -0.00028 0.00000 -0.01845 -0.01796 1.08170 D25 0.98565 0.00014 0.00000 -0.01930 -0.01917 0.96648 D26 -1.13748 -0.00027 0.00000 -0.01471 -0.01436 -1.15183 D27 3.02975 0.00044 0.00000 -0.01009 -0.01010 3.01965 D28 -3.04342 -0.00036 0.00000 -0.02937 -0.02917 -3.07259 D29 1.11664 -0.00077 0.00000 -0.02478 -0.02436 1.09228 D30 -0.99932 -0.00006 0.00000 -0.02016 -0.02010 -1.01942 D31 -0.04207 0.00013 0.00000 -0.01349 -0.01353 -0.05560 D32 3.12577 -0.00033 0.00000 -0.02230 -0.02255 3.10322 D33 -2.01660 0.00000 0.00000 -0.01350 -0.01320 -2.02979 D34 1.15125 -0.00046 0.00000 -0.02231 -0.02222 1.12903 D35 2.69326 0.00115 0.00000 -0.04410 -0.04372 2.64954 D36 -0.42208 0.00069 0.00000 -0.05291 -0.05274 -0.47482 D37 -1.15544 0.00011 0.00000 -0.02759 -0.02732 -1.18275 D38 0.93410 0.00040 0.00000 -0.02192 -0.02146 0.91264 D39 3.05867 -0.00013 0.00000 -0.01931 -0.01969 3.03898 D40 0.80667 0.00040 0.00000 -0.02447 -0.02437 0.78230 D41 2.89620 0.00068 0.00000 -0.01881 -0.01851 2.87769 D42 -1.26241 0.00015 0.00000 -0.01619 -0.01674 -1.27915 D43 2.90884 0.00009 0.00000 -0.02921 -0.02888 2.87995 D44 -1.28481 0.00038 0.00000 -0.02355 -0.02303 -1.30784 D45 0.83976 -0.00015 0.00000 -0.02094 -0.02126 0.81850 D46 -0.00321 0.00012 0.00000 0.00663 0.00665 0.00343 D47 1.18962 0.00027 0.00000 0.01022 0.00993 1.19954 D48 3.11757 0.00051 0.00000 0.01370 0.01386 3.13142 D49 -1.97279 0.00066 0.00000 0.01728 0.01714 -1.95565 D50 -0.49726 -0.00025 0.00000 -0.01471 -0.01354 -0.51080 D51 0.98889 0.00055 0.00000 0.05414 0.05472 1.04361 D52 -0.69047 0.00081 0.00000 0.00017 0.00061 -0.68986 D53 2.85060 -0.00100 0.00000 -0.01968 -0.01969 2.83091 D54 3.08547 0.00074 0.00000 0.05430 0.05464 3.14011 D55 1.40611 0.00100 0.00000 0.00032 0.00053 1.40664 D56 -1.33601 -0.00081 0.00000 -0.01953 -0.01976 -1.35577 D57 -1.17448 0.00067 0.00000 0.05107 0.05147 -1.12301 D58 -2.85383 0.00093 0.00000 -0.00290 -0.00264 -2.85647 D59 0.68724 -0.00088 0.00000 -0.02275 -0.02294 0.66430 D60 0.20050 0.00031 0.00000 -0.05362 -0.05350 0.14701 D61 2.32756 -0.00039 0.00000 -0.06296 -0.06285 2.26472 D62 -1.91125 -0.00099 0.00000 -0.07109 -0.07092 -1.98217 D63 -1.87155 0.00018 0.00000 -0.05447 -0.05435 -1.92590 D64 0.25551 -0.00051 0.00000 -0.06381 -0.06370 0.19181 D65 2.29988 -0.00111 0.00000 -0.07194 -0.07177 2.22811 D66 2.36685 0.00039 0.00000 -0.05104 -0.05096 2.31589 D67 -1.78927 -0.00031 0.00000 -0.06038 -0.06031 -1.84958 D68 0.25510 -0.00090 0.00000 -0.06851 -0.06839 0.18672 D69 -1.20040 -0.00050 0.00000 0.02056 0.02069 -1.17970 D70 1.75665 -0.00016 0.00000 0.01198 0.01226 1.76891 D71 0.55896 -0.00085 0.00000 0.04679 0.04640 0.60536 D72 -2.76718 -0.00050 0.00000 0.03822 0.03796 -2.72922 D73 -3.00299 0.00129 0.00000 0.06977 0.06948 -2.93350 D74 -0.04594 0.00164 0.00000 0.06119 0.06105 0.01511 D75 -1.33006 0.00041 0.00000 0.06536 0.06538 -1.26468 D76 2.81103 0.00070 0.00000 0.07885 0.07933 2.89037 D77 0.77488 0.00101 0.00000 0.08115 0.08230 0.85719 D78 0.41376 -0.00153 0.00000 0.06882 0.06857 0.48232 D79 -1.72833 -0.00125 0.00000 0.08231 0.08252 -1.64582 D80 2.51870 -0.00093 0.00000 0.08461 0.08549 2.60419 D81 3.11601 0.00079 0.00000 0.08002 0.07987 -3.08730 D82 0.97392 0.00107 0.00000 0.09350 0.09382 1.06774 D83 -1.06223 0.00139 0.00000 0.09581 0.09679 -0.96544 D84 1.20525 0.00014 0.00000 -0.01438 -0.01436 1.19089 D85 -1.71546 -0.00069 0.00000 -0.02464 -0.02490 -1.74036 D86 -0.59425 0.00171 0.00000 -0.02491 -0.02433 -0.61858 D87 2.76822 0.00089 0.00000 -0.03517 -0.03486 2.73335 D88 3.01011 -0.00096 0.00000 -0.03954 -0.03900 2.97111 D89 0.08940 -0.00178 0.00000 -0.04981 -0.04954 0.03986 D90 1.70271 -0.00041 0.00000 -0.05991 -0.05755 1.64515 D91 1.02143 -0.00006 0.00000 -0.00959 -0.01107 1.01035 D92 -0.45790 -0.00110 0.00000 -0.06962 -0.06710 -0.52500 D93 -1.13918 -0.00075 0.00000 -0.01931 -0.02062 -1.15980 D94 -2.50638 -0.00065 0.00000 -0.07011 -0.06756 -2.57395 D95 3.09552 -0.00030 0.00000 -0.01980 -0.02108 3.07444 D96 0.09551 -0.00066 0.00000 -0.03458 -0.03466 0.06085 D97 3.01698 0.00026 0.00000 -0.02489 -0.02468 2.99229 D98 -2.86263 -0.00110 0.00000 -0.02583 -0.02603 -2.88867 D99 0.05884 -0.00018 0.00000 -0.01614 -0.01606 0.04278 Item Value Threshold Converged? Maximum Force 0.005764 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.181386 0.001800 NO RMS Displacement 0.034419 0.001200 NO Predicted change in Energy=-7.968952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909240 5.365625 0.590292 2 6 0 -2.979557 3.905312 0.896438 3 6 0 -4.238285 3.454820 0.448657 4 6 0 -4.893424 4.603063 -0.232934 5 8 0 -4.063309 5.740233 -0.124698 6 8 0 -5.950196 4.765003 -0.822365 7 8 0 -2.111898 6.256328 0.836656 8 6 0 -3.365321 3.014693 -2.216497 9 6 0 -3.894914 2.053586 -1.210873 10 6 0 -1.542282 3.174211 -0.484308 11 6 0 -2.100931 3.725466 -1.754067 12 1 0 -3.137052 2.420867 -3.146828 13 1 0 -4.152705 3.764557 -2.496643 14 1 0 -1.314314 3.649713 -2.551474 15 1 0 -2.329542 4.816470 -1.619731 16 6 0 -2.998012 1.273798 -0.487746 17 6 0 -1.764867 1.839558 -0.144338 18 1 0 -0.655610 3.701650 -0.092443 19 1 0 -4.942244 1.739359 -1.340257 20 1 0 -1.083428 1.316524 0.542569 21 1 0 -3.314378 0.319264 -0.042067 22 1 0 -2.437148 3.514851 1.762351 23 1 0 -4.838570 2.653920 0.883439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493715 0.000000 3 C 2.331866 1.409910 0.000000 4 C 2.279515 2.329211 1.487358 0.000000 5 O 1.408339 2.363085 2.362724 1.412077 0.000000 6 O 3.406430 3.538086 2.502542 1.220829 2.235656 7 O 1.220573 2.506727 3.538433 3.407960 2.235746 8 C 3.689574 3.260733 2.838807 2.965222 3.505906 9 C 3.896839 2.950852 2.198954 2.907443 3.847012 10 C 2.797434 2.122906 2.866635 3.651707 3.615158 11 C 2.973130 2.798125 3.081156 3.298794 3.250393 12 H 4.763357 4.310033 3.899908 4.041980 4.583602 13 H 3.693074 3.592921 2.962777 2.525101 3.088270 14 H 3.919035 3.837508 4.193850 4.369729 4.220958 15 H 2.349856 2.753876 3.126599 2.922711 2.468686 16 C 4.232387 2.973411 2.678056 3.839469 4.606051 17 C 3.779208 2.612666 3.013056 4.175245 4.527525 18 H 2.883364 2.533791 3.631704 4.334900 3.971055 19 H 4.583659 3.680529 2.576543 3.070725 4.272833 20 H 4.441969 3.228367 3.812382 5.091052 5.375327 21 H 5.101938 3.721913 3.305469 4.569546 5.473082 22 H 2.240972 1.093834 2.230132 3.346439 3.340311 23 H 3.340897 2.240999 1.091246 2.246877 3.338068 6 7 8 9 10 6 O 0.000000 7 O 4.439474 0.000000 8 C 3.418884 4.626122 0.000000 9 C 3.424458 5.003454 1.488448 0.000000 10 C 4.698363 3.401301 2.519802 2.705287 0.000000 11 C 4.094576 3.621770 1.522407 2.511697 1.492736 12 H 4.337267 5.624041 1.127054 2.111202 3.193718 13 H 2.652371 4.635158 1.122831 2.155709 3.348479 14 H 5.071991 4.348563 2.173037 3.317278 2.133365 15 H 3.707773 2.855589 2.162260 3.201732 2.146155 16 C 4.584308 5.231141 2.480769 1.391191 2.393895 17 C 5.151207 4.537690 2.869885 2.391736 1.395142 18 H 5.449418 3.083890 3.510848 3.802643 1.103602 19 H 3.230898 5.757848 2.209290 1.101081 3.788297 20 H 6.118864 5.054295 3.962734 3.394447 2.171641 21 H 5.226950 6.121016 3.463536 2.170484 3.389192 22 H 4.537086 2.911768 4.116175 3.619452 2.442191 23 H 2.932943 4.518215 3.451119 2.374243 3.606515 11 12 13 14 15 11 C 0.000000 12 H 2.171477 0.000000 13 H 2.182367 1.805490 0.000000 14 H 1.122659 2.277473 2.841243 0.000000 15 H 1.122764 2.953475 2.280224 1.805590 0.000000 16 C 2.901552 2.899279 3.401891 3.569144 3.778726 17 C 2.502162 3.351979 3.865324 3.045319 3.370111 18 H 2.202388 4.138506 4.244268 2.546256 2.525367 19 H 3.491264 2.643269 2.462118 4.275322 4.046348 20 H 3.480352 4.364470 4.964890 3.882033 4.298600 21 H 4.000701 3.753362 4.312514 4.624854 4.866599 22 H 3.538728 5.078062 4.598316 4.459600 3.625502 23 H 3.949597 4.380928 3.623379 5.021017 4.151831 16 17 18 19 20 16 C 0.000000 17 C 1.399522 0.000000 18 H 3.396701 2.168070 0.000000 19 H 2.173375 3.396467 4.876767 0.000000 20 H 2.174628 1.099893 2.505014 4.314427 0.000000 21 H 1.099932 2.173186 4.302571 2.520301 2.512661 22 H 3.224876 2.625648 2.578572 4.365095 2.855358 23 H 2.678159 3.341729 4.421226 2.406656 4.000739 21 22 23 21 H 0.000000 22 H 3.773226 0.000000 23 H 2.937744 2.698243 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566043 -1.044867 -0.190607 2 6 0 -0.353234 -0.773422 -1.019217 3 6 0 -0.236030 0.627697 -1.123986 4 6 0 -1.301672 1.217854 -0.270547 5 8 0 -2.086923 0.178297 0.274121 6 8 0 -1.632884 2.353737 0.030269 7 8 0 -2.177197 -2.051076 0.131625 8 6 0 1.179956 0.901106 1.321224 9 6 0 1.598819 1.225462 -0.069755 10 6 0 1.158216 -1.414078 0.326816 11 6 0 0.825327 -0.567310 1.510213 12 1 0 2.047031 1.161940 1.992342 13 1 0 0.320789 1.552251 1.635217 14 1 0 1.370802 -0.973630 2.403367 15 1 0 -0.272685 -0.647320 1.730591 16 6 0 2.399330 0.320769 -0.759773 17 6 0 2.198205 -1.044447 -0.526540 18 1 0 0.864761 -2.474704 0.409847 19 1 0 1.574782 2.289705 -0.351159 20 1 0 2.705905 -1.796908 -1.147675 21 1 0 3.035949 0.653927 -1.592583 22 1 0 -0.060124 -1.493926 -1.788265 23 1 0 0.171573 1.188419 -1.966760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317105 0.8691978 0.6672415 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1518205787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.001872 0.003874 -0.008729 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) = -0.488982320996E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244642 -0.000772336 -0.000127192 2 6 0.000362775 0.003050240 0.002882180 3 6 -0.000505463 -0.002959289 -0.004840266 4 6 -0.000956069 0.000159328 0.001374689 5 8 -0.000701691 -0.001038242 0.000228804 6 8 0.000973867 0.000191515 -0.000005152 7 8 -0.000390069 -0.001235955 -0.001054294 8 6 0.000846550 -0.001468293 -0.001125357 9 6 -0.001607682 0.003525622 -0.001008142 10 6 0.003479496 0.002348582 -0.002354516 11 6 -0.003112988 -0.000222819 0.001793610 12 1 -0.000332966 0.000821096 -0.000341290 13 1 -0.000060033 0.000390072 0.000537410 14 1 0.000684422 -0.000468462 -0.000178431 15 1 0.002141694 0.001948990 -0.001927316 16 6 0.003650128 0.000155339 0.004768619 17 6 -0.005311621 -0.002837855 0.002181493 18 1 -0.000536208 0.000313825 0.000541370 19 1 -0.000121211 -0.000549362 -0.000379946 20 1 0.000152113 -0.000513942 -0.000961780 21 1 0.000886601 -0.000537319 -0.001225376 22 1 0.000583885 -0.000799854 -0.000587418 23 1 -0.000370172 0.000499120 0.001808303 ------------------------------------------------------------------- Cartesian Forces: Max 0.005311621 RMS 0.001771626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003392595 RMS 0.000593269 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 --- -0.03898 0.00863 0.01023 0.01247 0.01499 Eigenvalues --- 0.01742 0.01995 0.02081 0.02139 0.02450 Eigenvalues --- 0.02599 0.03000 0.03227 0.03581 0.03625 Eigenvalues --- 0.03771 0.04355 0.04606 0.05054 0.05344 Eigenvalues --- 0.05529 0.06589 0.06796 0.07120 0.07202 Eigenvalues --- 0.07515 0.08332 0.08566 0.08612 0.09896 Eigenvalues --- 0.10768 0.11326 0.12662 0.13965 0.15523 Eigenvalues --- 0.15738 0.16987 0.18065 0.19320 0.24246 Eigenvalues --- 0.24994 0.26387 0.27054 0.28026 0.30273 Eigenvalues --- 0.31297 0.31361 0.31417 0.31453 0.32295 Eigenvalues --- 0.32679 0.32707 0.33053 0.33077 0.33829 Eigenvalues --- 0.34079 0.34085 0.37369 0.38745 0.40987 Eigenvalues --- 0.43866 0.96186 0.963121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D15 D35 D78 1 0.50209 0.49581 -0.17190 0.15480 -0.15312 D36 D80 D19 D6 D79 1 0.14672 -0.14452 0.14089 -0.13858 -0.13789 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00110 0.02083 -0.00238 -0.03898 2 R2 -0.02840 0.00912 0.00120 0.00863 3 R3 0.00078 0.00573 -0.00006 0.01023 4 R4 0.23407 0.05414 -0.00014 0.01247 5 R5 0.05273 -0.10528 0.00029 0.01499 6 R6 -0.23525 0.49581 -0.00015 0.01742 7 R7 0.00905 -0.00720 -0.00011 0.01995 8 R8 0.00566 0.02421 0.00086 0.02081 9 R9 -0.33083 0.50209 0.00035 0.02139 10 R10 0.00923 -0.00636 -0.00033 0.02450 11 R11 -0.00287 0.01368 0.00028 0.02599 12 R12 0.00077 -0.00375 0.00030 0.03000 13 R13 0.39283 -0.02999 0.00059 0.03227 14 R14 0.01590 -0.00741 0.00080 0.03581 15 R15 0.00315 0.00824 0.00131 0.03625 16 R16 -0.00214 0.00326 -0.00019 0.03771 17 R17 -0.00079 -0.00073 -0.00115 0.04355 18 R18 0.05014 -0.09562 -0.00080 0.04606 19 R19 0.00536 -0.00186 -0.00082 0.05054 20 R20 0.01502 -0.01907 0.00035 0.05344 21 R21 0.04394 -0.10106 0.00066 0.05529 22 R22 0.00520 -0.00220 -0.00025 0.06589 23 R23 -0.00123 -0.00289 0.00067 0.06796 24 R24 0.00508 0.00635 -0.00001 0.07120 25 R25 -0.02672 0.10268 -0.00101 0.07202 26 R26 -0.00202 0.00274 0.00062 0.07515 27 R27 -0.00202 0.00264 0.00126 0.08332 28 A1 0.01226 -0.01260 0.00040 0.08566 29 A2 0.00264 0.00439 -0.00089 0.08612 30 A3 -0.03454 0.01991 0.00002 0.09896 31 A4 -0.01494 0.00800 -0.00093 0.10768 32 A5 -0.02695 0.01103 -0.00222 0.11326 33 A6 -0.01359 0.02078 -0.00115 0.12662 34 A7 0.06098 -0.05686 -0.00086 0.13965 35 A8 -0.02548 0.02143 0.00033 0.15523 36 A9 0.02311 -0.02669 0.00068 0.15738 37 A10 -0.04849 0.04069 -0.00030 0.16987 38 A11 0.06883 -0.06167 0.00091 0.18065 39 A12 -0.00903 0.01514 -0.00002 0.19320 40 A13 -0.00790 0.00064 0.00100 0.24246 41 A14 -0.04029 0.04146 -0.00065 0.24994 42 A15 0.06459 -0.05079 0.00003 0.26387 43 A16 -0.02329 0.01663 0.00083 0.27054 44 A17 0.09194 -0.09929 0.00000 0.28026 45 A18 -0.00070 -0.01249 0.00146 0.30273 46 A19 -0.00018 0.00591 -0.00028 0.31297 47 A20 0.00085 0.00669 0.00021 0.31361 48 A21 0.01143 -0.00949 0.00061 0.31417 49 A22 0.00119 -0.02140 0.00021 0.31453 50 A23 -0.01293 0.01928 -0.00138 0.32295 51 A24 0.00440 -0.01142 0.00029 0.32679 52 A25 -0.00011 -0.00118 -0.00016 0.32707 53 A26 0.00216 -0.00817 -0.00013 0.33053 54 A27 0.00495 0.00108 0.00045 0.33077 55 A28 0.00239 -0.00127 0.00115 0.33829 56 A29 0.04611 -0.04037 -0.00007 0.34079 57 A30 0.09188 -0.06989 -0.00028 0.34085 58 A31 -0.00572 -0.00675 0.00052 0.37369 59 A32 -0.04206 0.02792 0.00275 0.38745 60 A33 -0.00087 0.00251 0.00079 0.40987 61 A34 -0.00853 0.01504 -0.00398 0.43866 62 A35 0.04677 -0.05082 -0.00117 0.96186 63 A36 0.06281 -0.05510 -0.00108 0.96312 64 A37 0.03034 -0.02907 0.000001000.00000 65 A38 -0.04210 0.03452 0.000001000.00000 66 A39 -0.00605 0.01072 0.000001000.00000 67 A40 -0.01265 0.01326 0.000001000.00000 68 A41 -0.01472 0.01685 0.000001000.00000 69 A42 0.00452 -0.01427 0.000001000.00000 70 A43 0.00444 -0.00625 0.000001000.00000 71 A44 -0.00195 -0.01143 0.000001000.00000 72 A45 0.00903 0.00711 0.000001000.00000 73 A46 -0.00058 0.00765 0.000001000.00000 74 A47 -0.10164 0.08504 0.000001000.00000 75 A48 -0.13999 0.10411 0.000001000.00000 76 A49 -0.01515 0.01702 0.000001000.00000 77 A50 -0.00587 0.00884 0.000001000.00000 78 A51 0.02252 -0.02624 0.000001000.00000 79 A52 -0.02060 0.02068 0.000001000.00000 80 A53 -0.00288 0.00714 0.000001000.00000 81 A54 0.02517 -0.02749 0.000001000.00000 82 D1 0.00544 0.01889 0.000001000.00000 83 D2 0.05027 -0.02605 0.000001000.00000 84 D3 0.16071 -0.12669 0.000001000.00000 85 D4 0.00232 0.00700 0.000001000.00000 86 D5 0.04715 -0.03794 0.000001000.00000 87 D6 0.15759 -0.13858 0.000001000.00000 88 D7 -0.07055 0.04400 0.000001000.00000 89 D8 0.08472 -0.10159 0.000001000.00000 90 D9 -0.00514 -0.02326 0.000001000.00000 91 D10 -0.00285 -0.01383 0.000001000.00000 92 D11 0.09980 -0.07899 0.000001000.00000 93 D12 0.08873 -0.06726 0.000001000.00000 94 D13 -0.00332 -0.00830 0.000001000.00000 95 D14 0.06264 -0.05901 0.000001000.00000 96 D15 0.16055 -0.17190 0.000001000.00000 97 D16 -0.07538 0.05771 0.000001000.00000 98 D17 -0.00942 0.00700 0.000001000.00000 99 D18 0.08849 -0.10589 0.000001000.00000 100 D19 -0.16104 0.14089 0.000001000.00000 101 D20 -0.09508 0.09018 0.000001000.00000 102 D21 0.00283 -0.02271 0.000001000.00000 103 D22 -0.01336 -0.00023 0.000001000.00000 104 D23 0.00629 -0.01321 0.000001000.00000 105 D24 0.00091 -0.01030 0.000001000.00000 106 D25 0.00257 -0.00782 0.000001000.00000 107 D26 0.02222 -0.02080 0.000001000.00000 108 D27 0.01684 -0.01789 0.000001000.00000 109 D28 -0.01351 0.00173 0.000001000.00000 110 D29 0.00613 -0.01125 0.000001000.00000 111 D30 0.00075 -0.00835 0.000001000.00000 112 D31 -0.00077 -0.00442 0.000001000.00000 113 D32 0.00180 -0.01250 0.000001000.00000 114 D33 -0.01619 0.01091 0.000001000.00000 115 D34 -0.01362 0.00283 0.000001000.00000 116 D35 -0.15800 0.15480 0.000001000.00000 117 D36 -0.15543 0.14672 0.000001000.00000 118 D37 0.01096 -0.01294 0.000001000.00000 119 D38 -0.00448 -0.00624 0.000001000.00000 120 D39 0.00299 -0.00492 0.000001000.00000 121 D40 0.02621 -0.01804 0.000001000.00000 122 D41 0.01077 -0.01135 0.000001000.00000 123 D42 0.01824 -0.01002 0.000001000.00000 124 D43 0.02359 -0.02329 0.000001000.00000 125 D44 0.00815 -0.01660 0.000001000.00000 126 D45 0.01562 -0.01527 0.000001000.00000 127 D46 0.00459 0.01553 0.000001000.00000 128 D47 -0.03048 0.04040 0.000001000.00000 129 D48 0.00256 0.02194 0.000001000.00000 130 D49 -0.03252 0.04682 0.000001000.00000 131 D50 -0.04366 0.00806 0.000001000.00000 132 D51 0.03290 -0.00354 0.000001000.00000 133 D52 -0.09108 0.09488 0.000001000.00000 134 D53 0.05104 -0.03244 0.000001000.00000 135 D54 0.03081 -0.00980 0.000001000.00000 136 D55 -0.09318 0.08862 0.000001000.00000 137 D56 0.04894 -0.03870 0.000001000.00000 138 D57 0.03605 -0.01833 0.000001000.00000 139 D58 -0.08794 0.08010 0.000001000.00000 140 D59 0.05418 -0.04722 0.000001000.00000 141 D60 -0.05802 0.04364 0.000001000.00000 142 D61 -0.06725 0.03010 0.000001000.00000 143 D62 -0.06291 0.02777 0.000001000.00000 144 D63 -0.05685 0.05136 0.000001000.00000 145 D64 -0.06609 0.03783 0.000001000.00000 146 D65 -0.06174 0.03550 0.000001000.00000 147 D66 -0.06389 0.05712 0.000001000.00000 148 D67 -0.07312 0.04358 0.000001000.00000 149 D68 -0.06878 0.04125 0.000001000.00000 150 D69 0.03770 -0.04793 0.000001000.00000 151 D70 0.04894 -0.05302 0.000001000.00000 152 D71 0.13648 -0.12996 0.000001000.00000 153 D72 0.14773 -0.13505 0.000001000.00000 154 D73 -0.01120 0.00084 0.000001000.00000 155 D74 0.00004 -0.00425 0.000001000.00000 156 D75 0.08632 -0.06584 0.000001000.00000 157 D76 0.09172 -0.05062 0.000001000.00000 158 D77 0.08855 -0.05725 0.000001000.00000 159 D78 0.17813 -0.15312 0.000001000.00000 160 D79 0.18353 -0.13789 0.000001000.00000 161 D80 0.18035 -0.14452 0.000001000.00000 162 D81 0.02851 -0.00875 0.000001000.00000 163 D82 0.03391 0.00647 0.000001000.00000 164 D83 0.03074 -0.00016 0.000001000.00000 165 D84 -0.06005 0.04398 0.000001000.00000 166 D85 -0.07202 0.04553 0.000001000.00000 167 D86 -0.14465 0.13018 0.000001000.00000 168 D87 -0.15663 0.13173 0.000001000.00000 169 D88 0.01086 -0.02068 0.000001000.00000 170 D89 -0.00112 -0.01914 0.000001000.00000 171 D90 -0.06733 0.02851 0.000001000.00000 172 D91 0.02518 -0.00087 0.000001000.00000 173 D92 -0.05781 0.00701 0.000001000.00000 174 D93 0.03469 -0.02236 0.000001000.00000 175 D94 -0.05995 0.01254 0.000001000.00000 176 D95 0.03255 -0.01683 0.000001000.00000 177 D96 -0.01886 0.01550 0.000001000.00000 178 D97 -0.01042 0.01831 0.000001000.00000 179 D98 -0.02681 0.01656 0.000001000.00000 180 D99 -0.01837 0.01936 0.000001000.00000 RFO step: Lambda0=1.443999918D-04 Lambda=-5.79192125D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768390 RMS(Int)= 0.00008712 Iteration 2 RMS(Cart)= 0.00007555 RMS(Int)= 0.00005219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82271 -0.00129 0.00000 -0.00342 -0.00340 2.81932 R2 2.66137 0.00018 0.00000 -0.00040 -0.00044 2.66093 R3 2.30655 -0.00137 0.00000 -0.00107 -0.00107 2.30548 R4 4.44058 0.00001 0.00000 0.02735 0.02737 4.46795 R5 2.66434 0.00162 0.00000 0.00053 0.00054 2.66488 R6 4.01171 -0.00045 0.00000 0.05110 0.05108 4.06279 R7 2.06705 0.00011 0.00000 -0.00011 -0.00011 2.06693 R8 2.81070 -0.00066 0.00000 0.00027 0.00025 2.81095 R9 4.15542 -0.00122 0.00000 0.02716 0.02714 4.18256 R10 2.06216 0.00056 0.00000 0.00135 0.00135 2.06350 R11 2.66844 -0.00051 0.00000 -0.00023 -0.00026 2.66818 R12 2.30703 -0.00082 0.00000 -0.00108 -0.00108 2.30596 R13 4.66514 0.00038 0.00000 0.04006 0.04009 4.70523 R14 2.81276 0.00055 0.00000 0.00038 0.00034 2.81310 R15 2.87693 0.00002 0.00000 -0.00018 -0.00018 2.87675 R16 2.12982 -0.00022 0.00000 -0.00048 -0.00048 2.12934 R17 2.12184 0.00017 0.00000 0.00062 0.00062 2.12246 R18 2.62897 0.00322 0.00000 0.00263 0.00262 2.63159 R19 2.08074 0.00032 0.00000 0.00094 0.00094 2.08168 R20 2.82086 0.00043 0.00000 0.00043 0.00044 2.82131 R21 2.63644 0.00291 0.00000 0.00172 0.00175 2.63819 R22 2.08551 -0.00009 0.00000 -0.00059 -0.00059 2.08492 R23 2.12152 0.00064 0.00000 0.00256 0.00256 2.12408 R24 2.12172 0.00056 0.00000 0.00049 0.00051 2.12223 R25 2.64471 -0.00339 0.00000 -0.00338 -0.00336 2.64135 R26 2.07857 -0.00029 0.00000 -0.00077 -0.00077 2.07780 R27 2.07850 -0.00026 0.00000 -0.00070 -0.00070 2.07780 A1 1.90236 -0.00003 0.00000 -0.00058 -0.00057 1.90179 A2 2.35013 -0.00028 0.00000 -0.00076 -0.00077 2.34936 A3 1.54670 0.00095 0.00000 0.01073 0.01076 1.55746 A4 2.03049 0.00031 0.00000 0.00116 0.00111 2.03160 A5 1.77135 -0.00094 0.00000 -0.00800 -0.00801 1.76334 A6 1.86430 -0.00005 0.00000 0.00269 0.00258 1.86688 A7 1.74316 -0.00037 0.00000 -0.01083 -0.01082 1.73234 A8 2.08047 0.00039 0.00000 0.01025 0.00996 2.09042 A9 1.86276 -0.00007 0.00000 -0.00307 -0.00307 1.85969 A10 2.18961 0.00002 0.00000 0.00666 0.00639 2.19600 A11 1.62705 -0.00018 0.00000 -0.01928 -0.01916 1.60788 A12 1.86723 -0.00020 0.00000 -0.00175 -0.00171 1.86552 A13 1.87956 -0.00010 0.00000 -0.00009 -0.00011 1.87945 A14 2.21314 -0.00027 0.00000 0.00054 0.00053 2.21366 A15 1.78737 0.00012 0.00000 0.00087 0.00085 1.78821 A16 2.10236 0.00012 0.00000 0.00007 0.00005 2.10241 A17 1.48961 0.00069 0.00000 0.00173 0.00174 1.49136 A18 1.90460 -0.00003 0.00000 0.00024 0.00021 1.90481 A19 2.35313 0.00050 0.00000 0.00212 0.00210 2.35523 A20 2.02534 -0.00046 0.00000 -0.00219 -0.00221 2.02314 A21 1.88224 0.00036 0.00000 0.00063 0.00063 1.88287 A22 1.63594 0.00094 0.00000 0.00634 0.00633 1.64227 A23 1.97333 -0.00014 0.00000 0.00076 0.00069 1.97402 A24 1.86454 0.00040 0.00000 0.00567 0.00568 1.87023 A25 1.92867 0.00001 0.00000 -0.00161 -0.00159 1.92708 A26 1.90552 -0.00014 0.00000 0.00090 0.00090 1.90642 A27 1.92452 -0.00003 0.00000 -0.00290 -0.00287 1.92164 A28 1.86288 -0.00008 0.00000 -0.00271 -0.00272 1.86016 A29 1.72539 0.00052 0.00000 -0.00378 -0.00379 1.72160 A30 1.63641 -0.00047 0.00000 -0.00576 -0.00573 1.63068 A31 1.69310 0.00011 0.00000 -0.00532 -0.00533 1.68777 A32 2.07570 0.00006 0.00000 0.00617 0.00612 2.08182 A33 2.03009 -0.00001 0.00000 0.00060 0.00057 2.03066 A34 2.11104 -0.00010 0.00000 -0.00103 -0.00107 2.10997 A35 1.74436 0.00026 0.00000 -0.00332 -0.00334 1.74102 A36 1.63379 -0.00078 0.00000 -0.01596 -0.01590 1.61788 A37 1.71976 -0.00002 0.00000 -0.01227 -0.01222 1.70755 A38 2.09538 -0.00003 0.00000 0.00365 0.00351 2.09889 A39 2.01111 0.00001 0.00000 0.00442 0.00427 2.01538 A40 2.09308 0.00027 0.00000 0.00562 0.00534 2.09842 A41 1.97881 0.00012 0.00000 0.00434 0.00433 1.98313 A42 1.91205 -0.00007 0.00000 -0.00442 -0.00444 1.90761 A43 1.89748 0.00021 0.00000 0.00239 0.00242 1.89990 A44 1.89341 -0.00023 0.00000 -0.00438 -0.00435 1.88906 A45 1.91057 0.00006 0.00000 0.00318 0.00311 1.91368 A46 1.86839 -0.00010 0.00000 -0.00144 -0.00143 1.86696 A47 1.97126 -0.00100 0.00000 -0.00885 -0.00891 1.96234 A48 2.18838 -0.00121 0.00000 -0.01474 -0.01471 2.17367 A49 2.05897 -0.00003 0.00000 0.00167 0.00162 2.06058 A50 2.10785 0.00040 0.00000 0.00460 0.00455 2.11239 A51 2.09997 -0.00024 0.00000 -0.00303 -0.00309 2.09688 A52 2.05727 0.00041 0.00000 0.00419 0.00412 2.06138 A53 2.10395 0.00026 0.00000 0.00459 0.00448 2.10843 A54 2.10239 -0.00052 0.00000 -0.00379 -0.00394 2.09845 D1 -0.08266 0.00055 0.00000 0.01294 0.01296 -0.06970 D2 1.85408 0.00032 0.00000 0.00618 0.00618 1.86026 D3 -2.69490 -0.00001 0.00000 -0.02020 -0.02029 -2.71519 D4 3.03572 0.00052 0.00000 0.00218 0.00222 3.03794 D5 -1.31073 0.00029 0.00000 -0.00458 -0.00456 -1.31529 D6 0.42347 -0.00003 0.00000 -0.03096 -0.03103 0.39244 D7 -1.41747 0.00008 0.00000 0.00150 0.00154 -1.41593 D8 2.25347 -0.00048 0.00000 -0.03164 -0.03171 2.22176 D9 0.04764 -0.00022 0.00000 -0.00830 -0.00830 0.03934 D10 -3.07552 -0.00019 0.00000 0.00026 0.00026 -3.07527 D11 -0.17544 0.00047 0.00000 0.00825 0.00825 -0.16719 D12 2.18840 0.00027 0.00000 0.00893 0.00890 2.19729 D13 0.08165 -0.00059 0.00000 -0.01205 -0.01206 0.06959 D14 1.99220 -0.00059 0.00000 -0.01188 -0.01191 1.98029 D15 -2.58746 0.00013 0.00000 -0.00945 -0.00948 -2.59693 D16 -1.77078 -0.00014 0.00000 0.00023 0.00023 -1.77055 D17 0.13977 -0.00014 0.00000 0.00040 0.00039 0.14016 D18 1.84330 0.00058 0.00000 0.00283 0.00282 1.84612 D19 2.65146 0.00015 0.00000 0.02504 0.02506 2.67651 D20 -1.72118 0.00015 0.00000 0.02521 0.02521 -1.69597 D21 -0.01765 0.00087 0.00000 0.02764 0.02764 0.00999 D22 -0.97147 0.00018 0.00000 -0.00132 -0.00126 -0.97273 D23 -3.08978 0.00036 0.00000 -0.00060 -0.00053 -3.09031 D24 1.08170 0.00025 0.00000 -0.00095 -0.00095 1.08075 D25 0.96648 -0.00003 0.00000 -0.00355 -0.00353 0.96295 D26 -1.15183 0.00014 0.00000 -0.00282 -0.00280 -1.15463 D27 3.01965 0.00004 0.00000 -0.00317 -0.00322 3.01643 D28 -3.07259 -0.00012 0.00000 -0.00553 -0.00553 -3.07813 D29 1.09228 0.00006 0.00000 -0.00480 -0.00481 1.08748 D30 -1.01942 -0.00004 0.00000 -0.00515 -0.00523 -1.02465 D31 -0.05560 0.00049 0.00000 0.00755 0.00754 -0.04806 D32 3.10322 0.00013 0.00000 -0.00533 -0.00535 3.09787 D33 -2.02979 0.00063 0.00000 0.00792 0.00793 -2.02186 D34 1.12903 0.00027 0.00000 -0.00495 -0.00496 1.12407 D35 2.64954 -0.00029 0.00000 0.00535 0.00535 2.65489 D36 -0.47482 -0.00065 0.00000 -0.00753 -0.00754 -0.48237 D37 -1.18275 0.00024 0.00000 -0.00408 -0.00409 -1.18684 D38 0.91264 0.00028 0.00000 0.00036 0.00034 0.91298 D39 3.03898 0.00010 0.00000 -0.00257 -0.00258 3.03641 D40 0.78230 0.00003 0.00000 -0.00568 -0.00566 0.77664 D41 2.87769 0.00007 0.00000 -0.00123 -0.00124 2.87645 D42 -1.27915 -0.00010 0.00000 -0.00417 -0.00415 -1.28330 D43 2.87995 0.00030 0.00000 -0.00522 -0.00522 2.87473 D44 -1.30784 0.00034 0.00000 -0.00078 -0.00079 -1.30864 D45 0.81850 0.00016 0.00000 -0.00371 -0.00371 0.81480 D46 0.00343 -0.00012 0.00000 0.00075 0.00075 0.00418 D47 1.19954 0.00002 0.00000 0.00039 0.00036 1.19990 D48 3.13142 0.00017 0.00000 0.01096 0.01094 -3.14082 D49 -1.95565 0.00031 0.00000 0.01059 0.01055 -1.94510 D50 -0.51080 -0.00007 0.00000 0.00295 0.00293 -0.50787 D51 1.04361 -0.00004 0.00000 0.01341 0.01341 1.05702 D52 -0.68986 0.00018 0.00000 0.02082 0.02085 -0.66901 D53 2.83091 0.00037 0.00000 0.00542 0.00541 2.83632 D54 3.14011 -0.00003 0.00000 0.01876 0.01877 -3.12431 D55 1.40664 0.00019 0.00000 0.02618 0.02620 1.43284 D56 -1.35577 0.00038 0.00000 0.01077 0.01076 -1.34501 D57 -1.12301 0.00010 0.00000 0.01790 0.01790 -1.10511 D58 -2.85647 0.00032 0.00000 0.02531 0.02533 -2.83114 D59 0.66430 0.00051 0.00000 0.00990 0.00989 0.67419 D60 0.14701 0.00011 0.00000 -0.00977 -0.00978 0.13722 D61 2.26472 -0.00016 0.00000 -0.01564 -0.01565 2.24907 D62 -1.98217 -0.00019 0.00000 -0.01847 -0.01846 -2.00063 D63 -1.92590 -0.00020 0.00000 -0.01798 -0.01799 -1.94389 D64 0.19181 -0.00047 0.00000 -0.02385 -0.02385 0.16796 D65 2.22811 -0.00051 0.00000 -0.02668 -0.02667 2.20144 D66 2.31589 0.00000 0.00000 -0.01355 -0.01356 2.30233 D67 -1.84958 -0.00027 0.00000 -0.01942 -0.01942 -1.86901 D68 0.18672 -0.00031 0.00000 -0.02225 -0.02224 0.16447 D69 -1.17970 -0.00044 0.00000 -0.00195 -0.00196 -1.18166 D70 1.76891 0.00033 0.00000 0.01654 0.01656 1.78546 D71 0.60536 -0.00010 0.00000 -0.00852 -0.00856 0.59679 D72 -2.72922 0.00067 0.00000 0.00997 0.00996 -2.71927 D73 -2.93350 -0.00027 0.00000 0.00809 0.00806 -2.92544 D74 0.01511 0.00050 0.00000 0.02658 0.02658 0.04169 D75 -1.26468 0.00015 0.00000 0.00730 0.00727 -1.25740 D76 2.89037 0.00032 0.00000 0.01321 0.01320 2.90356 D77 0.85719 0.00054 0.00000 0.01564 0.01564 0.87283 D78 0.48232 -0.00063 0.00000 -0.01270 -0.01274 0.46959 D79 -1.64582 -0.00046 0.00000 -0.00680 -0.00681 -1.65263 D80 2.60419 -0.00024 0.00000 -0.00437 -0.00437 2.59982 D81 -3.08730 0.00002 0.00000 0.02180 0.02178 -3.06552 D82 1.06774 0.00020 0.00000 0.02770 0.02771 1.09544 D83 -0.96544 0.00041 0.00000 0.03013 0.03015 -0.93529 D84 1.19089 0.00041 0.00000 0.01295 0.01296 1.20385 D85 -1.74036 -0.00038 0.00000 -0.01299 -0.01305 -1.75340 D86 -0.61858 0.00059 0.00000 0.02585 0.02590 -0.59268 D87 2.73335 -0.00020 0.00000 -0.00009 -0.00010 2.73325 D88 2.97111 -0.00003 0.00000 -0.00995 -0.00997 2.96114 D89 0.03986 -0.00082 0.00000 -0.03589 -0.03597 0.00389 D90 1.64515 -0.00006 0.00000 -0.00947 -0.00942 1.63573 D91 1.01035 0.00025 0.00000 -0.00160 -0.00162 1.00874 D92 -0.52500 -0.00039 0.00000 -0.01853 -0.01848 -0.54348 D93 -1.15980 -0.00008 0.00000 -0.01066 -0.01068 -1.17048 D94 -2.57395 -0.00008 0.00000 -0.01422 -0.01417 -2.58812 D95 3.07444 0.00023 0.00000 -0.00635 -0.00637 3.06807 D96 0.06085 -0.00024 0.00000 -0.01352 -0.01354 0.04731 D97 2.99229 0.00065 0.00000 0.01345 0.01336 3.00565 D98 -2.88867 -0.00108 0.00000 -0.03280 -0.03277 -2.92143 D99 0.04278 -0.00019 0.00000 -0.00583 -0.00587 0.03691 Item Value Threshold Converged? Maximum Force 0.003393 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.030299 0.001800 NO RMS Displacement 0.007690 0.001200 NO Predicted change in Energy=-2.258496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911660 5.365499 0.589023 2 6 0 -2.989736 3.909974 0.907095 3 6 0 -4.245992 3.456673 0.454337 4 6 0 -4.899574 4.605458 -0.228127 5 8 0 -4.066751 5.740811 -0.123483 6 8 0 -5.950947 4.768486 -0.825678 7 8 0 -2.111886 6.254010 0.832605 8 6 0 -3.365908 3.016911 -2.217151 9 6 0 -3.890678 2.048434 -1.215808 10 6 0 -1.532202 3.171939 -0.490448 11 6 0 -2.096792 3.721526 -1.758577 12 1 0 -3.148896 2.436901 -3.158519 13 1 0 -4.153422 3.773027 -2.480951 14 1 0 -1.313118 3.633852 -2.559562 15 1 0 -2.314831 4.815865 -1.631742 16 6 0 -2.994929 1.274099 -0.482789 17 6 0 -1.766601 1.842649 -0.134002 18 1 0 -0.654969 3.708018 -0.090036 19 1 0 -4.938425 1.733018 -1.343131 20 1 0 -1.086446 1.314727 0.549839 21 1 0 -3.301591 0.312153 -0.047391 22 1 0 -2.434217 3.509887 1.760131 23 1 0 -4.847653 2.654954 0.887497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491918 0.000000 3 C 2.332852 1.410195 0.000000 4 C 2.279736 2.328069 1.487492 0.000000 5 O 1.408105 2.360935 2.362898 1.411938 0.000000 6 O 3.405153 3.536710 2.503230 1.220259 2.233537 7 O 1.220009 2.504131 3.538727 3.407943 2.235839 8 C 3.687386 3.271082 2.846891 2.971840 3.506317 9 C 3.901129 2.963738 2.213317 2.920918 3.854585 10 C 2.807110 2.149937 2.887620 3.669194 3.627355 11 C 2.979577 2.817564 3.096159 3.313487 3.260641 12 H 4.762041 4.327181 3.911046 4.044096 4.579271 13 H 3.674599 3.584937 2.953737 2.514935 3.072025 14 H 3.932877 3.860700 4.209125 4.386602 4.237482 15 H 2.364339 2.778817 3.150954 2.948779 2.489899 16 C 4.230280 2.979873 2.684585 3.845840 4.607540 17 C 3.774175 2.617971 3.016388 4.178216 4.526198 18 H 2.881149 2.546801 3.640737 4.340638 3.971602 19 H 4.586492 3.687823 2.584829 3.081503 4.278991 20 H 4.443163 3.238125 3.818348 5.096477 5.378271 21 H 5.108167 3.735319 3.321390 4.584613 5.482844 22 H 2.245605 1.093774 2.233934 3.351332 3.345174 23 H 3.344280 2.242167 1.091960 2.247616 3.339820 6 7 8 9 10 6 O 0.000000 7 O 4.437913 0.000000 8 C 3.418573 4.620865 0.000000 9 C 3.434472 5.004694 1.488630 0.000000 10 C 4.710271 3.403772 2.523492 2.711239 0.000000 11 C 4.101333 3.623248 1.522310 2.512342 1.492971 12 H 4.327808 5.619144 1.126800 2.115484 3.205087 13 H 2.638553 4.615496 1.123157 2.154958 3.345774 14 H 5.079686 4.360052 2.170670 3.311049 2.131337 15 H 3.724691 2.860499 2.164186 3.211692 2.148849 16 C 4.589811 5.225853 2.486570 1.392579 2.396127 17 C 5.152445 4.529200 2.876835 2.392562 1.396068 18 H 5.450977 3.075052 3.514461 3.806757 1.103290 19 H 3.241454 5.758691 2.210227 1.101577 3.794722 20 H 6.122407 5.052524 3.968577 3.394046 2.174886 21 H 5.242492 6.123353 3.468098 2.174141 3.391962 22 H 4.542892 2.914517 4.114589 3.621234 2.448049 23 H 2.935855 4.521132 3.459107 2.389050 3.627426 11 12 13 14 15 11 C 0.000000 12 H 2.171871 0.000000 13 H 2.180414 1.803720 0.000000 14 H 1.124015 2.271899 2.844799 0.000000 15 H 1.123033 2.947233 2.277956 1.805944 0.000000 16 C 2.902445 2.921531 3.402852 3.565096 3.785067 17 C 2.505683 3.378102 3.864123 3.049163 3.373987 18 H 2.205236 4.153433 4.237910 2.556798 2.521770 19 H 3.493084 2.644522 2.464245 4.270331 4.058384 20 H 3.484575 4.389179 4.963393 3.885626 4.304205 21 H 4.000440 3.770542 4.315725 4.615053 4.875169 22 H 3.541180 5.084799 4.583851 4.464524 3.636568 23 H 3.963145 4.393582 3.616419 5.033229 4.175079 16 17 18 19 20 16 C 0.000000 17 C 1.397745 0.000000 18 H 3.399063 2.171926 0.000000 19 H 2.174390 3.396244 4.880458 0.000000 20 H 2.170317 1.099523 2.514648 4.312312 0.000000 21 H 1.099524 2.169358 4.305616 2.525276 2.503738 22 H 3.216184 2.610198 2.574509 4.365611 2.846053 23 H 2.686454 3.346069 4.432056 2.415348 4.007106 21 22 23 21 H 0.000000 22 H 3.774252 0.000000 23 H 2.958553 2.705009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560361 -1.050743 -0.188681 2 6 0 -0.359795 -0.771101 -1.029075 3 6 0 -0.245339 0.630849 -1.129515 4 6 0 -1.313157 1.213954 -0.273718 5 8 0 -2.088980 0.169402 0.274532 6 8 0 -1.647084 2.345835 0.036717 7 8 0 -2.162409 -2.060937 0.136076 8 6 0 1.174824 0.906886 1.322368 9 6 0 1.600338 1.232643 -0.066459 10 6 0 1.173632 -1.414770 0.333467 11 6 0 0.836268 -0.564918 1.513678 12 1 0 2.027824 1.183230 2.004794 13 1 0 0.302323 1.546180 1.624900 14 1 0 1.395313 -0.961959 2.404316 15 1 0 -0.258577 -0.658339 1.745608 16 6 0 2.397072 0.328575 -0.764424 17 6 0 2.197729 -1.035967 -0.536440 18 1 0 0.872556 -2.473459 0.409495 19 1 0 1.570850 2.296707 -0.349955 20 1 0 2.713735 -1.782215 -1.157571 21 1 0 3.044021 0.661925 -1.588612 22 1 0 -0.046906 -1.494866 -1.787103 23 1 0 0.159385 1.195943 -1.971680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281158 0.8669198 0.6665153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8131614585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000249 -0.000697 -0.002422 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492903145498E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789929 -0.001568446 0.000657283 2 6 -0.005298434 0.000992483 0.002376386 3 6 0.002917821 0.000691429 0.000307948 4 6 0.000538812 -0.000304437 0.000224923 5 8 -0.000497592 -0.000594028 0.000011517 6 8 -0.000430782 0.000151136 -0.000060607 7 8 0.000617182 -0.000156357 -0.001132188 8 6 0.000349237 -0.001102543 0.000595737 9 6 0.001248680 -0.000784200 -0.000115089 10 6 0.002617969 -0.003087223 -0.002369413 11 6 -0.001657657 -0.000856464 0.002095973 12 1 -0.000291648 0.000337993 0.000049920 13 1 -0.000196702 0.000261649 0.000439017 14 1 0.000474426 -0.000222220 0.000328465 15 1 0.001971509 0.001549089 -0.001417278 16 6 -0.003053885 0.001491076 -0.000393375 17 6 0.000765297 0.003784164 -0.000247765 18 1 -0.000512238 -0.000128635 0.000106883 19 1 0.000413843 -0.000466942 -0.000471475 20 1 0.000225178 0.000219534 -0.000070155 21 1 -0.000094480 -0.000133075 -0.000516878 22 1 0.000280504 -0.000378125 -0.000993767 23 1 0.000402890 0.000304142 0.000593939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005298434 RMS 0.001334936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003348191 RMS 0.000520674 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04775 0.00353 0.01063 0.01241 0.01485 Eigenvalues --- 0.01747 0.01986 0.02118 0.02238 0.02439 Eigenvalues --- 0.02569 0.02964 0.03212 0.03482 0.03604 Eigenvalues --- 0.03747 0.04305 0.04590 0.05038 0.05339 Eigenvalues --- 0.05506 0.06601 0.06835 0.07201 0.07213 Eigenvalues --- 0.07553 0.08281 0.08582 0.08623 0.09905 Eigenvalues --- 0.10797 0.11328 0.12649 0.14013 0.15620 Eigenvalues --- 0.15816 0.17024 0.18105 0.19324 0.24282 Eigenvalues --- 0.24997 0.26449 0.27061 0.28048 0.30310 Eigenvalues --- 0.31297 0.31362 0.31436 0.31489 0.32308 Eigenvalues --- 0.32678 0.32707 0.33052 0.33081 0.33841 Eigenvalues --- 0.34079 0.34084 0.37409 0.38842 0.41003 Eigenvalues --- 0.43947 0.96188 0.963121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D19 D15 D6 1 0.52971 0.47595 0.16125 -0.16086 -0.15361 D86 D3 D78 D35 D8 1 0.14166 -0.14157 -0.14032 0.13918 -0.13772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00156 0.01065 0.00288 -0.04775 2 R2 -0.02926 0.00598 0.00160 0.00353 3 R3 0.00082 0.00583 -0.00009 0.01063 4 R4 0.23406 0.10432 -0.00003 0.01241 5 R5 0.05259 -0.11816 0.00017 0.01485 6 R6 -0.23588 0.52971 -0.00011 0.01747 7 R7 0.00901 -0.01069 -0.00013 0.01986 8 R8 0.00564 0.02106 -0.00004 0.02118 9 R9 -0.33166 0.47595 -0.00001 0.02238 10 R10 0.00914 -0.00733 -0.00015 0.02439 11 R11 -0.00285 0.01079 0.00019 0.02569 12 R12 0.00081 -0.00270 0.00035 0.02964 13 R13 0.39204 0.04700 0.00021 0.03212 14 R14 0.01623 -0.01462 0.00073 0.03482 15 R15 0.00342 0.00848 -0.00014 0.03604 16 R16 -0.00211 0.00109 -0.00012 0.03747 17 R17 -0.00081 0.00113 0.00046 0.04305 18 R18 0.04981 -0.10543 -0.00049 0.04590 19 R19 0.00531 -0.00308 -0.00034 0.05038 20 R20 0.01484 -0.02996 0.00021 0.05339 21 R21 0.04377 -0.11525 0.00045 0.05506 22 R22 0.00520 -0.00566 0.00000 0.06601 23 R23 -0.00130 -0.00038 0.00051 0.06835 24 R24 0.00549 0.00814 -0.00036 0.07201 25 R25 -0.02680 0.10395 0.00017 0.07213 26 R26 -0.00199 0.00189 -0.00018 0.07553 27 R27 -0.00198 0.00222 0.00122 0.08281 28 A1 0.01191 -0.01198 0.00008 0.08582 29 A2 0.00327 0.00404 -0.00027 0.08623 30 A3 -0.03543 0.03689 -0.00010 0.09905 31 A4 -0.01524 0.00763 -0.00092 0.10797 32 A5 -0.02627 -0.01586 -0.00042 0.11328 33 A6 -0.01325 0.02413 -0.00058 0.12649 34 A7 0.06111 -0.06963 -0.00101 0.14013 35 A8 -0.02250 0.02918 0.00013 0.15620 36 A9 0.02329 -0.02586 -0.00058 0.15816 37 A10 -0.04635 0.03976 0.00031 0.17024 38 A11 0.06830 -0.07730 0.00033 0.18105 39 A12 -0.00930 0.01531 -0.00116 0.19324 40 A13 -0.00795 0.00162 -0.00048 0.24282 41 A14 -0.04011 0.03233 -0.00014 0.24997 42 A15 0.06451 -0.04918 -0.00032 0.26449 43 A16 -0.02347 0.01483 0.00074 0.27061 44 A17 0.09185 -0.08018 -0.00214 0.28048 45 A18 -0.00103 -0.01324 -0.00082 0.30310 46 A19 -0.00004 0.00797 -0.00019 0.31297 47 A20 0.00106 0.00533 0.00012 0.31362 48 A21 0.01192 -0.01200 -0.00013 0.31436 49 A22 0.00055 -0.00632 0.00077 0.31489 50 A23 -0.01247 0.01958 0.00003 0.32308 51 A24 0.00412 -0.00703 0.00012 0.32678 52 A25 -0.00026 -0.00423 -0.00043 0.32707 53 A26 0.00201 -0.00656 -0.00036 0.33052 54 A27 0.00492 0.00047 -0.00047 0.33081 55 A28 0.00253 -0.00387 -0.00033 0.33841 56 A29 0.04569 -0.04160 0.00002 0.34079 57 A30 0.09184 -0.06262 -0.00009 0.34084 58 A31 -0.00584 -0.01747 -0.00144 0.37409 59 A32 -0.04108 0.02815 -0.00355 0.38842 60 A33 -0.00033 0.00537 -0.00204 0.41003 61 A34 -0.00773 0.01170 0.00185 0.43947 62 A35 0.04638 -0.04967 0.00042 0.96188 63 A36 0.06276 -0.06824 -0.00005 0.96312 64 A37 0.03057 -0.04107 0.000001000.00000 65 A38 -0.03998 0.03263 0.000001000.00000 66 A39 -0.00497 0.01585 0.000001000.00000 67 A40 -0.01096 0.01494 0.000001000.00000 68 A41 -0.01494 0.01866 0.000001000.00000 69 A42 0.00464 -0.01478 0.000001000.00000 70 A43 0.00494 -0.00184 0.000001000.00000 71 A44 -0.00179 -0.02028 0.000001000.00000 72 A45 0.00869 0.01400 0.000001000.00000 73 A46 -0.00084 0.00328 0.000001000.00000 74 A47 -0.10161 0.05304 0.000001000.00000 75 A48 -0.13890 0.05875 0.000001000.00000 76 A49 -0.01476 0.01678 0.000001000.00000 77 A50 -0.00627 0.00716 0.000001000.00000 78 A51 0.02227 -0.02118 0.000001000.00000 79 A52 -0.02028 0.02299 0.000001000.00000 80 A53 -0.00341 0.00493 0.000001000.00000 81 A54 0.02501 -0.02384 0.000001000.00000 82 D1 0.00482 0.03215 0.000001000.00000 83 D2 0.04991 -0.01588 0.000001000.00000 84 D3 0.16151 -0.14157 0.000001000.00000 85 D4 0.00195 0.02011 0.000001000.00000 86 D5 0.04704 -0.02792 0.000001000.00000 87 D6 0.15864 -0.15361 0.000001000.00000 88 D7 -0.07074 0.03600 0.000001000.00000 89 D8 0.08595 -0.13772 0.000001000.00000 90 D9 -0.00491 -0.03050 0.000001000.00000 91 D10 -0.00293 -0.02094 0.000001000.00000 92 D11 0.09855 -0.05109 0.000001000.00000 93 D12 0.08785 -0.04000 0.000001000.00000 94 D13 -0.00261 -0.02172 0.000001000.00000 95 D14 0.06308 -0.07007 0.000001000.00000 96 D15 0.16090 -0.16086 0.000001000.00000 97 D16 -0.07493 0.05687 0.000001000.00000 98 D17 -0.00925 0.00852 0.000001000.00000 99 D18 0.08858 -0.08227 0.000001000.00000 100 D19 -0.16186 0.16125 0.000001000.00000 101 D20 -0.09618 0.11290 0.000001000.00000 102 D21 0.00165 0.02211 0.000001000.00000 103 D22 -0.01313 -0.00485 0.000001000.00000 104 D23 0.00609 -0.01475 0.000001000.00000 105 D24 0.00120 -0.01143 0.000001000.00000 106 D25 0.00248 -0.01267 0.000001000.00000 107 D26 0.02171 -0.02257 0.000001000.00000 108 D27 0.01681 -0.01925 0.000001000.00000 109 D28 -0.01308 -0.00864 0.000001000.00000 110 D29 0.00614 -0.01854 0.000001000.00000 111 D30 0.00125 -0.01522 0.000001000.00000 112 D31 -0.00118 0.00502 0.000001000.00000 113 D32 0.00167 -0.01222 0.000001000.00000 114 D33 -0.01629 0.01843 0.000001000.00000 115 D34 -0.01345 0.00118 0.000001000.00000 116 D35 -0.15792 0.13918 0.000001000.00000 117 D36 -0.15508 0.12194 0.000001000.00000 118 D37 0.01123 -0.01907 0.000001000.00000 119 D38 -0.00422 -0.01006 0.000001000.00000 120 D39 0.00316 -0.01162 0.000001000.00000 121 D40 0.02609 -0.02291 0.000001000.00000 122 D41 0.01064 -0.01389 0.000001000.00000 123 D42 0.01802 -0.01545 0.000001000.00000 124 D43 0.02361 -0.02628 0.000001000.00000 125 D44 0.00817 -0.01727 0.000001000.00000 126 D45 0.01555 -0.01882 0.000001000.00000 127 D46 0.00456 0.01463 0.000001000.00000 128 D47 -0.03079 0.03905 0.000001000.00000 129 D48 0.00233 0.02822 0.000001000.00000 130 D49 -0.03302 0.05264 0.000001000.00000 131 D50 -0.04313 0.01541 0.000001000.00000 132 D51 0.03280 0.02342 0.000001000.00000 133 D52 -0.09189 0.11459 0.000001000.00000 134 D53 0.05063 -0.01760 0.000001000.00000 135 D54 0.03051 0.02241 0.000001000.00000 136 D55 -0.09418 0.11357 0.000001000.00000 137 D56 0.04833 -0.01862 0.000001000.00000 138 D57 0.03570 0.01165 0.000001000.00000 139 D58 -0.08899 0.10282 0.000001000.00000 140 D59 0.05352 -0.02937 0.000001000.00000 141 D60 -0.05778 0.01734 0.000001000.00000 142 D61 -0.06676 -0.00677 0.000001000.00000 143 D62 -0.06240 -0.01209 0.000001000.00000 144 D63 -0.05639 0.01819 0.000001000.00000 145 D64 -0.06537 -0.00591 0.000001000.00000 146 D65 -0.06102 -0.01124 0.000001000.00000 147 D66 -0.06347 0.02645 0.000001000.00000 148 D67 -0.07244 0.00234 0.000001000.00000 149 D68 -0.06809 -0.00298 0.000001000.00000 150 D69 0.03769 -0.04484 0.000001000.00000 151 D70 0.04794 -0.02902 0.000001000.00000 152 D71 0.13712 -0.12474 0.000001000.00000 153 D72 0.14737 -0.10892 0.000001000.00000 154 D73 -0.01089 0.01247 0.000001000.00000 155 D74 -0.00065 0.02829 0.000001000.00000 156 D75 0.08651 -0.03727 0.000001000.00000 157 D76 0.09168 -0.01617 0.000001000.00000 158 D77 0.08895 -0.01632 0.000001000.00000 159 D78 0.17908 -0.14032 0.000001000.00000 160 D79 0.18425 -0.11923 0.000001000.00000 161 D80 0.18153 -0.11938 0.000001000.00000 162 D81 0.02828 0.03155 0.000001000.00000 163 D82 0.03345 0.05265 0.000001000.00000 164 D83 0.03072 0.05250 0.000001000.00000 165 D84 -0.06049 0.04782 0.000001000.00000 166 D85 -0.07121 0.02535 0.000001000.00000 167 D86 -0.14581 0.14166 0.000001000.00000 168 D87 -0.15653 0.11919 0.000001000.00000 169 D88 0.01127 -0.03886 0.000001000.00000 170 D89 0.00054 -0.06133 0.000001000.00000 171 D90 -0.06588 -0.00204 0.000001000.00000 172 D91 0.02424 -0.01024 0.000001000.00000 173 D92 -0.05627 -0.03349 0.000001000.00000 174 D93 0.03385 -0.04169 0.000001000.00000 175 D94 -0.05826 -0.01866 0.000001000.00000 176 D95 0.03186 -0.02686 0.000001000.00000 177 D96 -0.01834 -0.00504 0.000001000.00000 178 D97 -0.01076 0.02041 0.000001000.00000 179 D98 -0.02557 -0.02361 0.000001000.00000 180 D99 -0.01799 0.00184 0.000001000.00000 RFO step: Lambda0=1.730432991D-04 Lambda=-7.77393880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02357225 RMS(Int)= 0.00065287 Iteration 2 RMS(Cart)= 0.00063637 RMS(Int)= 0.00028816 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00028816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81932 -0.00096 0.00000 -0.01199 -0.01214 2.80718 R2 2.66093 -0.00014 0.00000 -0.00356 -0.00413 2.65680 R3 2.30548 0.00006 0.00000 -0.00017 -0.00017 2.30531 R4 4.46795 0.00008 0.00000 0.07168 0.07186 4.53981 R5 2.66488 -0.00272 0.00000 -0.00328 -0.00336 2.66152 R6 4.06279 0.00172 0.00000 -0.00356 -0.00341 4.05938 R7 2.06693 -0.00049 0.00000 -0.00296 -0.00296 2.06397 R8 2.81095 -0.00038 0.00000 -0.00452 -0.00461 2.80634 R9 4.18256 0.00044 0.00000 -0.08700 -0.08747 4.09509 R10 2.06350 -0.00021 0.00000 -0.00039 -0.00039 2.06312 R11 2.66818 -0.00066 0.00000 -0.00341 -0.00375 2.66443 R12 2.30596 0.00042 0.00000 0.00124 0.00124 2.30720 R13 4.70523 0.00025 0.00000 0.10855 0.10889 4.81412 R14 2.81310 -0.00086 0.00000 -0.00685 -0.00669 2.80641 R15 2.87675 0.00009 0.00000 0.00004 0.00034 2.87708 R16 2.12934 -0.00027 0.00000 -0.00244 -0.00244 2.12690 R17 2.12246 0.00021 0.00000 0.00192 0.00192 2.12438 R18 2.63159 -0.00279 0.00000 0.00001 0.00010 2.63169 R19 2.08168 -0.00021 0.00000 -0.00114 -0.00114 2.08054 R20 2.82131 -0.00124 0.00000 -0.01135 -0.01153 2.80977 R21 2.63819 -0.00335 0.00000 -0.00490 -0.00490 2.63329 R22 2.08492 -0.00043 0.00000 -0.00337 -0.00337 2.08154 R23 2.12408 0.00011 0.00000 0.00292 0.00292 2.12700 R24 2.12223 0.00050 0.00000 0.00073 0.00115 2.12337 R25 2.64135 0.00127 0.00000 -0.00831 -0.00821 2.63314 R26 2.07780 -0.00006 0.00000 -0.00109 -0.00109 2.07671 R27 2.07780 -0.00001 0.00000 -0.00064 -0.00064 2.07716 A1 1.90179 -0.00005 0.00000 0.00207 0.00222 1.90401 A2 2.34936 0.00004 0.00000 -0.00093 -0.00082 2.34854 A3 1.55746 0.00078 0.00000 0.01466 0.01425 1.57171 A4 2.03160 0.00002 0.00000 -0.00065 -0.00105 2.03055 A5 1.76334 -0.00104 0.00000 -0.04226 -0.04214 1.72120 A6 1.86688 0.00032 0.00000 0.00183 0.00159 1.86847 A7 1.73234 -0.00066 0.00000 -0.00793 -0.00799 1.72435 A8 2.09042 0.00011 0.00000 0.00902 0.00922 2.09965 A9 1.85969 0.00008 0.00000 0.00471 0.00465 1.86434 A10 2.19600 -0.00011 0.00000 -0.00236 -0.00244 2.19357 A11 1.60788 -0.00007 0.00000 -0.01165 -0.01150 1.59638 A12 1.86552 0.00036 0.00000 -0.00194 -0.00188 1.86364 A13 1.87945 0.00022 0.00000 -0.00048 -0.00052 1.87893 A14 2.21366 -0.00040 0.00000 -0.01457 -0.01489 2.19877 A15 1.78821 -0.00052 0.00000 0.00537 0.00501 1.79323 A16 2.10241 -0.00002 0.00000 -0.00280 -0.00340 2.09901 A17 1.49136 0.00033 0.00000 0.03306 0.03341 1.52477 A18 1.90481 -0.00019 0.00000 0.00105 0.00092 1.90573 A19 2.35523 0.00016 0.00000 0.00116 0.00115 2.35638 A20 2.02314 0.00004 0.00000 -0.00227 -0.00228 2.02085 A21 1.88287 -0.00042 0.00000 -0.00239 -0.00229 1.88058 A22 1.64227 0.00053 0.00000 0.02110 0.02079 1.66306 A23 1.97402 0.00003 0.00000 -0.00011 -0.00031 1.97371 A24 1.87023 -0.00003 0.00000 0.00387 0.00403 1.87426 A25 1.92708 -0.00005 0.00000 -0.00363 -0.00367 1.92341 A26 1.90642 -0.00002 0.00000 0.00158 0.00145 1.90787 A27 1.92164 0.00002 0.00000 0.00082 0.00106 1.92271 A28 1.86016 0.00004 0.00000 -0.00254 -0.00257 1.85759 A29 1.72160 0.00023 0.00000 -0.00029 -0.00078 1.72083 A30 1.63068 -0.00041 0.00000 0.02022 0.02058 1.65126 A31 1.68777 0.00026 0.00000 -0.01211 -0.01214 1.67563 A32 2.08182 -0.00008 0.00000 -0.00123 -0.00132 2.08050 A33 2.03066 0.00014 0.00000 0.00299 0.00310 2.03376 A34 2.10997 -0.00008 0.00000 -0.00488 -0.00487 2.10509 A35 1.74102 -0.00001 0.00000 0.00714 0.00666 1.74768 A36 1.61788 -0.00054 0.00000 -0.00559 -0.00541 1.61247 A37 1.70755 0.00021 0.00000 -0.01031 -0.01007 1.69747 A38 2.09889 0.00016 0.00000 -0.00639 -0.00641 2.09248 A39 2.01538 0.00000 0.00000 0.00789 0.00790 2.02328 A40 2.09842 -0.00003 0.00000 0.00190 0.00190 2.10032 A41 1.98313 -0.00012 0.00000 0.00029 -0.00019 1.98294 A42 1.90761 0.00033 0.00000 0.00084 0.00055 1.90816 A43 1.89990 0.00001 0.00000 0.00910 0.01031 1.91020 A44 1.88906 -0.00040 0.00000 -0.00926 -0.00879 1.88027 A45 1.91368 0.00039 0.00000 0.00298 0.00224 1.91592 A46 1.86696 -0.00022 0.00000 -0.00438 -0.00466 1.86230 A47 1.96234 -0.00077 0.00000 -0.04676 -0.04724 1.91510 A48 2.17367 -0.00075 0.00000 -0.07026 -0.06993 2.10373 A49 2.06058 0.00000 0.00000 -0.00123 -0.00129 2.05929 A50 2.11239 -0.00031 0.00000 -0.00454 -0.00457 2.10783 A51 2.09688 0.00035 0.00000 0.00787 0.00788 2.10476 A52 2.06138 0.00028 0.00000 -0.00028 -0.00038 2.06100 A53 2.10843 -0.00042 0.00000 -0.00554 -0.00548 2.10295 A54 2.09845 0.00016 0.00000 0.00611 0.00617 2.10462 D1 -0.06970 0.00028 0.00000 0.00570 0.00560 -0.06410 D2 1.86026 0.00020 0.00000 0.00827 0.00800 1.86827 D3 -2.71519 -0.00025 0.00000 -0.00800 -0.00821 -2.72340 D4 3.03794 0.00057 0.00000 0.02474 0.02482 3.06276 D5 -1.31529 0.00049 0.00000 0.02731 0.02722 -1.28806 D6 0.39244 0.00004 0.00000 0.01103 0.01101 0.40345 D7 -1.41593 -0.00011 0.00000 -0.02085 -0.02090 -1.43683 D8 2.22176 -0.00064 0.00000 -0.03456 -0.03471 2.18705 D9 0.03934 -0.00014 0.00000 -0.00033 -0.00024 0.03909 D10 -3.07527 -0.00037 0.00000 -0.01544 -0.01551 -3.09078 D11 -0.16719 -0.00003 0.00000 0.05179 0.05108 -0.11611 D12 2.19729 0.00003 0.00000 0.04714 0.04665 2.24394 D13 0.06959 -0.00031 0.00000 -0.00855 -0.00846 0.06113 D14 1.98029 -0.00065 0.00000 -0.00352 -0.00383 1.97646 D15 -2.59693 -0.00021 0.00000 0.03353 0.03326 -2.56368 D16 -1.77055 0.00027 0.00000 -0.00229 -0.00201 -1.77256 D17 0.14016 -0.00008 0.00000 0.00273 0.00262 0.14278 D18 1.84612 0.00037 0.00000 0.03979 0.03971 1.88582 D19 2.67651 0.00035 0.00000 0.01051 0.01068 2.68719 D20 -1.69597 0.00001 0.00000 0.01554 0.01530 -1.68066 D21 0.00999 0.00046 0.00000 0.05259 0.05239 0.06238 D22 -0.97273 -0.00004 0.00000 -0.00737 -0.00698 -0.97971 D23 -3.09031 -0.00009 0.00000 -0.00067 -0.00019 -3.09050 D24 1.08075 0.00001 0.00000 -0.00013 0.00018 1.08093 D25 0.96295 0.00008 0.00000 -0.00705 -0.00698 0.95596 D26 -1.15463 0.00003 0.00000 -0.00034 -0.00020 -1.15483 D27 3.01643 0.00013 0.00000 0.00020 0.00017 3.01660 D28 -3.07813 -0.00005 0.00000 -0.01303 -0.01301 -3.09113 D29 1.08748 -0.00009 0.00000 -0.00632 -0.00622 1.08126 D30 -1.02465 0.00001 0.00000 -0.00578 -0.00585 -1.03050 D31 -0.04806 0.00026 0.00000 0.00874 0.00868 -0.03938 D32 3.09787 0.00023 0.00000 0.02891 0.02876 3.12663 D33 -2.02186 0.00011 0.00000 0.00771 0.00783 -2.01403 D34 1.12407 0.00008 0.00000 0.02788 0.02791 1.15198 D35 2.65489 0.00003 0.00000 -0.03399 -0.03396 2.62093 D36 -0.48237 0.00000 0.00000 -0.01381 -0.01388 -0.49625 D37 -1.18684 0.00016 0.00000 -0.00899 -0.00885 -1.19569 D38 0.91298 0.00002 0.00000 -0.00603 -0.00587 0.90711 D39 3.03641 -0.00010 0.00000 -0.00918 -0.00908 3.02733 D40 0.77664 0.00041 0.00000 -0.00898 -0.00894 0.76769 D41 2.87645 0.00027 0.00000 -0.00602 -0.00596 2.87049 D42 -1.28330 0.00016 0.00000 -0.00917 -0.00917 -1.29247 D43 2.87473 0.00044 0.00000 -0.00474 -0.00472 2.87002 D44 -1.30864 0.00030 0.00000 -0.00177 -0.00174 -1.31037 D45 0.81480 0.00018 0.00000 -0.00493 -0.00495 0.80985 D46 0.00418 -0.00009 0.00000 -0.00495 -0.00498 -0.00079 D47 1.19990 0.00006 0.00000 -0.00538 -0.00581 1.19409 D48 -3.14082 -0.00007 0.00000 -0.02082 -0.02073 3.12163 D49 -1.94510 0.00008 0.00000 -0.02125 -0.02157 -1.96667 D50 -0.50787 0.00025 0.00000 0.01805 0.01815 -0.48972 D51 1.05702 -0.00011 0.00000 0.04291 0.04329 1.10031 D52 -0.66901 0.00026 0.00000 0.01968 0.01995 -0.64906 D53 2.83632 0.00035 0.00000 0.02966 0.02976 2.86608 D54 -3.12431 -0.00013 0.00000 0.04743 0.04764 -3.07667 D55 1.43284 0.00024 0.00000 0.02421 0.02430 1.45715 D56 -1.34501 0.00033 0.00000 0.03418 0.03411 -1.31090 D57 -1.10511 -0.00012 0.00000 0.04469 0.04493 -1.06018 D58 -2.83114 0.00025 0.00000 0.02146 0.02159 -2.80955 D59 0.67419 0.00033 0.00000 0.03144 0.03140 0.70559 D60 0.13722 0.00008 0.00000 -0.04626 -0.04630 0.09092 D61 2.24907 -0.00028 0.00000 -0.05732 -0.05728 2.19179 D62 -2.00063 -0.00035 0.00000 -0.05699 -0.05674 -2.05737 D63 -1.94389 0.00011 0.00000 -0.05215 -0.05219 -1.99607 D64 0.16796 -0.00025 0.00000 -0.06321 -0.06316 0.10480 D65 2.20144 -0.00032 0.00000 -0.06288 -0.06262 2.13882 D66 2.30233 0.00006 0.00000 -0.05047 -0.05053 2.25180 D67 -1.86901 -0.00030 0.00000 -0.06153 -0.06151 -1.93052 D68 0.16447 -0.00037 0.00000 -0.06121 -0.06097 0.10350 D69 -1.18166 -0.00021 0.00000 0.00484 0.00491 -1.17675 D70 1.78546 0.00010 0.00000 0.01928 0.01935 1.80482 D71 0.59679 -0.00020 0.00000 0.01613 0.01586 0.61265 D72 -2.71927 0.00010 0.00000 0.03057 0.03030 -2.68897 D73 -2.92544 -0.00025 0.00000 0.00740 0.00737 -2.91807 D74 0.04169 0.00006 0.00000 0.02184 0.02181 0.06350 D75 -1.25740 0.00031 0.00000 0.05023 0.05014 -1.20726 D76 2.90356 0.00026 0.00000 0.05560 0.05582 2.95938 D77 0.87283 0.00052 0.00000 0.06441 0.06506 0.93789 D78 0.46959 -0.00029 0.00000 0.04629 0.04610 0.51568 D79 -1.65263 -0.00034 0.00000 0.05167 0.05178 -1.60086 D80 2.59982 -0.00008 0.00000 0.06047 0.06102 2.66084 D81 -3.06552 0.00007 0.00000 0.05594 0.05580 -3.00972 D82 1.09544 0.00002 0.00000 0.06131 0.06148 1.15692 D83 -0.93529 0.00029 0.00000 0.07012 0.07072 -0.86457 D84 1.20385 -0.00006 0.00000 -0.00882 -0.00894 1.19491 D85 -1.75340 -0.00020 0.00000 -0.01128 -0.01154 -1.76494 D86 -0.59268 0.00025 0.00000 -0.01261 -0.01231 -0.60499 D87 2.73325 0.00011 0.00000 -0.01507 -0.01491 2.71834 D88 2.96114 -0.00013 0.00000 -0.02393 -0.02367 2.93747 D89 0.00389 -0.00028 0.00000 -0.02639 -0.02627 -0.02238 D90 1.63573 -0.00041 0.00000 -0.05117 -0.05014 1.58559 D91 1.00874 -0.00005 0.00000 -0.02370 -0.02405 0.98469 D92 -0.54348 -0.00052 0.00000 -0.05964 -0.05844 -0.60193 D93 -1.17048 -0.00016 0.00000 -0.03217 -0.03235 -1.20283 D94 -2.58812 -0.00013 0.00000 -0.04779 -0.04664 -2.63476 D95 3.06807 0.00022 0.00000 -0.02032 -0.02055 3.04752 D96 0.04731 -0.00007 0.00000 -0.01893 -0.01903 0.02828 D97 3.00565 0.00001 0.00000 -0.01776 -0.01770 2.98795 D98 -2.92143 -0.00031 0.00000 -0.03196 -0.03216 -2.95359 D99 0.03691 -0.00023 0.00000 -0.03079 -0.03083 0.00608 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.125628 0.001800 NO RMS Displacement 0.023733 0.001200 NO Predicted change in Energy=-3.474908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925087 5.349479 0.577559 2 6 0 -3.003367 3.900927 0.897352 3 6 0 -4.252945 3.443054 0.436321 4 6 0 -4.905995 4.590761 -0.243145 5 8 0 -4.075219 5.725143 -0.138462 6 8 0 -5.965631 4.760390 -0.825410 7 8 0 -2.117722 6.234521 0.807915 8 6 0 -3.372437 3.037744 -2.195026 9 6 0 -3.886764 2.066183 -1.196516 10 6 0 -1.527609 3.178730 -0.486496 11 6 0 -2.079204 3.713027 -1.759697 12 1 0 -3.193747 2.473419 -3.152300 13 1 0 -4.155655 3.811199 -2.423297 14 1 0 -1.298149 3.571656 -2.557731 15 1 0 -2.248352 4.819893 -1.665858 16 6 0 -2.983246 1.283280 -0.482275 17 6 0 -1.760116 1.851352 -0.131841 18 1 0 -0.666418 3.723665 -0.068512 19 1 0 -4.933765 1.747012 -1.315081 20 1 0 -1.075842 1.328516 0.551253 21 1 0 -3.283449 0.307238 -0.076195 22 1 0 -2.448645 3.493004 1.745171 23 1 0 -4.857861 2.658679 0.895406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485496 0.000000 3 C 2.327576 1.408418 0.000000 4 C 2.274468 2.323058 1.485052 0.000000 5 O 1.405920 2.355746 2.360062 1.409954 0.000000 6 O 3.400038 3.532930 2.502126 1.220916 2.230763 7 O 1.219919 2.497604 3.534055 3.403108 2.233135 8 C 3.637508 3.231733 2.804204 2.928055 3.456222 9 C 3.853854 2.920780 2.167030 2.884657 3.813526 10 C 2.792366 2.148130 2.889449 3.669679 3.618793 11 C 2.975947 2.819449 3.101698 3.325823 3.265132 12 H 4.717600 4.298105 3.865268 3.984736 4.520389 13 H 3.589671 3.516039 2.884860 2.433885 2.981631 14 H 3.954444 3.867012 4.208528 4.405955 4.266437 15 H 2.402364 2.825702 3.214535 3.023191 2.547520 16 C 4.202452 2.959029 2.668441 3.833220 4.587020 17 C 3.754637 2.608768 3.011730 4.172926 4.512871 18 H 2.856968 2.534885 3.632736 4.330862 3.953572 19 H 4.538132 3.641517 2.531301 3.039199 4.236397 20 H 4.425894 3.233022 3.818175 5.093465 5.366776 21 H 5.097059 3.733743 3.322038 4.583569 5.475808 22 H 2.244284 1.092206 2.229592 3.346198 3.343091 23 H 3.328219 2.232114 1.091754 2.243113 3.329356 6 7 8 9 10 6 O 0.000000 7 O 4.432519 0.000000 8 C 3.401178 4.561945 0.000000 9 C 3.423180 4.951999 1.485088 0.000000 10 C 4.723617 3.370696 2.518401 2.703239 0.000000 11 C 4.132091 3.598895 1.522487 2.509290 1.486867 12 H 4.281120 5.566599 1.125507 2.114522 3.221800 13 H 2.594267 4.523980 1.124175 2.149971 3.325334 14 H 5.118536 4.369224 2.172391 3.289419 2.120627 15 H 3.811569 2.852681 2.172473 3.238455 2.145642 16 C 4.593763 5.189269 2.482566 1.392631 2.389901 17 C 5.160416 4.497021 2.874689 2.387952 1.393475 18 H 5.452463 3.029654 3.509286 3.793450 1.101505 19 H 3.222573 5.707447 2.208629 1.100972 3.786590 20 H 6.130497 5.021978 3.967097 3.391183 2.168941 21 H 5.252237 6.105183 3.457316 2.170944 3.390692 22 H 4.536887 2.916140 4.072567 3.571767 2.434627 23 H 2.933522 4.505848 3.449775 2.381221 3.642895 11 12 13 14 15 11 C 0.000000 12 H 2.172136 0.000000 13 H 2.182120 1.801767 0.000000 14 H 1.125563 2.270006 2.870678 0.000000 15 H 1.123641 2.934147 2.286697 1.804555 0.000000 16 C 2.890116 2.930832 3.395951 3.519053 3.801127 17 C 2.493505 3.400800 3.851023 3.009619 3.376954 18 H 2.203676 4.178547 4.210398 2.572626 2.501149 19 H 3.494483 2.632623 2.468698 4.253376 4.095984 20 H 3.468878 4.417310 4.949435 3.840166 4.298845 21 H 3.985447 3.763351 4.306667 4.555861 4.895152 22 H 3.531146 5.057663 4.515668 4.454749 3.665497 23 H 3.985242 4.380356 3.582623 5.042740 4.247406 16 17 18 19 20 16 C 0.000000 17 C 1.393398 0.000000 18 H 3.390335 2.169273 0.000000 19 H 2.170975 3.388655 4.865320 0.000000 20 H 2.169889 1.099184 2.507683 4.306031 0.000000 21 H 1.098946 2.169776 4.303590 2.516213 2.512017 22 H 3.182797 2.586942 2.553229 4.311548 2.827549 23 H 2.702574 3.361999 4.430748 2.392310 4.023859 21 22 23 21 H 0.000000 22 H 3.763426 0.000000 23 H 2.991998 2.687475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518651 -1.077713 -0.205212 2 6 0 -0.331143 -0.756172 -1.037757 3 6 0 -0.248919 0.647702 -1.115337 4 6 0 -1.335479 1.188711 -0.259722 5 8 0 -2.081793 0.118087 0.273896 6 8 0 -1.716213 2.307099 0.048315 7 8 0 -2.082482 -2.109691 0.119317 8 6 0 1.114248 0.915065 1.320613 9 6 0 1.541299 1.260569 -0.059148 10 6 0 1.205318 -1.394640 0.320958 11 6 0 0.859440 -0.573766 1.511464 12 1 0 1.933122 1.245053 2.018696 13 1 0 0.199259 1.504087 1.602779 14 1 0 1.473739 -0.948957 2.376773 15 1 0 -0.217983 -0.736775 1.785611 16 6 0 2.381575 0.389835 -0.748480 17 6 0 2.219816 -0.978159 -0.538758 18 1 0 0.916943 -2.456686 0.368008 19 1 0 1.482796 2.323419 -0.340336 20 1 0 2.756397 -1.706933 -1.162597 21 1 0 3.043434 0.759286 -1.544175 22 1 0 0.013132 -1.457639 -1.800865 23 1 0 0.118044 1.222591 -1.967844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318117 0.8767461 0.6718418 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8332913343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.005090 0.001279 -0.013339 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) = -0.495598488656E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002394506 0.001281923 0.000362783 2 6 0.004130385 -0.000934526 0.002326283 3 6 -0.001608499 -0.005784863 -0.002096615 4 6 -0.004808730 0.002135640 0.000101049 5 8 -0.001398644 0.001183149 -0.001303856 6 8 0.000277100 -0.000491176 -0.000383569 7 8 0.001486017 0.001376033 -0.000357204 8 6 0.000630738 0.001756806 -0.002383414 9 6 -0.004568507 0.002879154 0.001485837 10 6 0.000827504 0.003311209 0.002203151 11 6 -0.000928811 0.001565199 -0.002489449 12 1 0.000169174 0.000033061 -0.000561853 13 1 0.000408895 0.000147570 -0.000333018 14 1 -0.000211748 0.000013857 -0.000017112 15 1 0.000859084 0.000924359 -0.001048533 16 6 0.000852254 -0.003567814 0.001699154 17 6 0.000887375 -0.003671089 0.002120537 18 1 0.001186026 0.000345589 -0.000122091 19 1 -0.000324378 -0.001240740 -0.001720289 20 1 0.000295852 -0.000657601 0.000060317 21 1 0.000025152 -0.000383725 0.000343263 22 1 0.000143466 0.000120453 0.001053041 23 1 -0.000724210 -0.000342471 0.001061589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784863 RMS 0.001800267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005643143 RMS 0.001020778 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04814 0.00099 0.01062 0.01254 0.01485 Eigenvalues --- 0.01794 0.01989 0.02124 0.02265 0.02464 Eigenvalues --- 0.02571 0.02977 0.03239 0.03495 0.03636 Eigenvalues --- 0.03751 0.04293 0.04583 0.05058 0.05320 Eigenvalues --- 0.05499 0.06594 0.06808 0.07195 0.07249 Eigenvalues --- 0.07569 0.08229 0.08589 0.08641 0.09896 Eigenvalues --- 0.10792 0.11265 0.12628 0.13984 0.15646 Eigenvalues --- 0.15835 0.17071 0.18187 0.19324 0.24253 Eigenvalues --- 0.24990 0.26581 0.27026 0.28081 0.30320 Eigenvalues --- 0.31298 0.31362 0.31439 0.31703 0.32336 Eigenvalues --- 0.32679 0.32717 0.33053 0.33090 0.33877 Eigenvalues --- 0.34079 0.34089 0.37384 0.38968 0.41051 Eigenvalues --- 0.43959 0.96188 0.963181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D19 D6 1 0.51786 0.48994 -0.16436 0.15315 -0.15103 D78 D35 D86 D3 D80 1 -0.15033 0.14446 0.13947 -0.13588 -0.13582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00041 0.01129 -0.00233 -0.04814 2 R2 -0.02854 0.00498 0.00132 0.00099 3 R3 0.00074 0.00530 -0.00017 0.01062 4 R4 0.21817 0.08070 -0.00049 0.01254 5 R5 0.05616 -0.12029 0.00022 0.01485 6 R6 -0.25203 0.51786 0.00025 0.01794 7 R7 0.01011 -0.01049 0.00016 0.01989 8 R8 0.00689 0.01907 -0.00029 0.02124 9 R9 -0.33815 0.48994 -0.00015 0.02265 10 R10 0.01018 -0.00798 0.00021 0.02464 11 R11 -0.00361 0.01033 0.00001 0.02571 12 R12 0.00062 -0.00290 -0.00022 0.02977 13 R13 0.38433 0.00868 -0.00017 0.03239 14 R14 0.01902 -0.01611 0.00104 0.03495 15 R15 0.00390 0.00790 -0.00035 0.03636 16 R16 -0.00225 0.00127 -0.00038 0.03751 17 R17 -0.00102 0.00073 0.00054 0.04293 18 R18 0.05297 -0.10784 -0.00097 0.04583 19 R19 0.00595 -0.00343 -0.00111 0.05058 20 R20 0.01640 -0.02972 0.00016 0.05320 21 R21 0.04628 -0.11605 0.00089 0.05499 22 R22 0.00588 -0.00552 0.00087 0.06594 23 R23 -0.00168 -0.00117 -0.00002 0.06808 24 R24 0.00571 0.00728 -0.00036 0.07195 25 R25 -0.02690 0.10398 -0.00002 0.07249 26 R26 -0.00214 0.00185 -0.00030 0.07569 27 R27 -0.00217 0.00201 0.00046 0.08229 28 A1 0.01110 -0.01148 -0.00046 0.08589 29 A2 0.00323 0.00394 -0.00058 0.08641 30 A3 -0.04040 0.03299 0.00036 0.09896 31 A4 -0.01436 0.00738 -0.00082 0.10792 32 A5 -0.02345 -0.00359 -0.00146 0.11265 33 A6 -0.01315 0.02271 -0.00056 0.12628 34 A7 0.06313 -0.06442 -0.00061 0.13984 35 A8 -0.02137 0.02361 0.00026 0.15646 36 A9 0.02245 -0.02624 0.00042 0.15835 37 A10 -0.04740 0.03796 0.00046 0.17071 38 A11 0.07144 -0.07095 0.00026 0.18187 39 A12 -0.01012 0.01667 -0.00001 0.19324 40 A13 -0.00574 0.00183 0.00148 0.24253 41 A14 -0.04391 0.03737 0.00073 0.24990 42 A15 0.06371 -0.04951 0.00262 0.26581 43 A16 -0.02773 0.01918 -0.00040 0.27026 44 A17 0.09478 -0.08927 0.00302 0.28081 45 A18 -0.00093 -0.01348 0.00209 0.30320 46 A19 -0.00061 0.00795 0.00028 0.31298 47 A20 0.00151 0.00587 0.00005 0.31362 48 A21 0.01347 -0.01266 0.00031 0.31439 49 A22 -0.00281 -0.01289 -0.00255 0.31703 50 A23 -0.01287 0.01963 0.00273 0.32336 51 A24 0.00507 -0.00921 0.00002 0.32679 52 A25 -0.00120 -0.00362 0.00182 0.32717 53 A26 0.00170 -0.00657 0.00026 0.33053 54 A27 0.00516 0.00054 0.00204 0.33090 55 A28 0.00310 -0.00240 0.00419 0.33877 56 A29 0.04593 -0.04017 0.00015 0.34079 57 A30 0.08906 -0.06729 0.00137 0.34089 58 A31 0.00355 -0.01420 0.00222 0.37384 59 A32 -0.04254 0.02734 0.00838 0.38968 60 A33 -0.00101 0.00533 0.00479 0.41051 61 A34 -0.00924 0.01363 0.00170 0.43959 62 A35 0.04593 -0.05062 0.00033 0.96188 63 A36 0.06441 -0.06488 0.00196 0.96318 64 A37 0.03562 -0.03636 0.000001000.00000 65 A38 -0.04142 0.03446 0.000001000.00000 66 A39 -0.00526 0.01264 0.000001000.00000 67 A40 -0.01025 0.01201 0.000001000.00000 68 A41 -0.01667 0.01943 0.000001000.00000 69 A42 0.00423 -0.01337 0.000001000.00000 70 A43 0.00774 -0.00695 0.000001000.00000 71 A44 0.00022 -0.01799 0.000001000.00000 72 A45 0.00610 0.01293 0.000001000.00000 73 A46 -0.00086 0.00489 0.000001000.00000 74 A47 -0.09670 0.06451 0.000001000.00000 75 A48 -0.13043 0.07835 0.000001000.00000 76 A49 -0.01480 0.01687 0.000001000.00000 77 A50 -0.00634 0.00736 0.000001000.00000 78 A51 0.02300 -0.02250 0.000001000.00000 79 A52 -0.02117 0.02405 0.000001000.00000 80 A53 -0.00285 0.00450 0.000001000.00000 81 A54 0.02636 -0.02523 0.000001000.00000 82 D1 0.00663 0.02856 0.000001000.00000 83 D2 0.05165 -0.01837 0.000001000.00000 84 D3 0.16947 -0.13588 0.000001000.00000 85 D4 0.00374 0.01342 0.000001000.00000 86 D5 0.04876 -0.03351 0.000001000.00000 87 D6 0.16658 -0.15103 0.000001000.00000 88 D7 -0.06958 0.04241 0.000001000.00000 89 D8 0.09326 -0.12203 0.000001000.00000 90 D9 -0.00628 -0.02927 0.000001000.00000 91 D10 -0.00410 -0.01724 0.000001000.00000 92 D11 0.09173 -0.06501 0.000001000.00000 93 D12 0.08270 -0.05440 0.000001000.00000 94 D13 -0.00402 -0.01721 0.000001000.00000 95 D14 0.06133 -0.06521 0.000001000.00000 96 D15 0.16168 -0.16436 0.000001000.00000 97 D16 -0.07838 0.05632 0.000001000.00000 98 D17 -0.01303 0.00831 0.000001000.00000 99 D18 0.08732 -0.09083 0.000001000.00000 100 D19 -0.16806 0.15315 0.000001000.00000 101 D20 -0.10271 0.10515 0.000001000.00000 102 D21 -0.00236 0.00600 0.000001000.00000 103 D22 -0.01070 -0.00292 0.000001000.00000 104 D23 0.00968 -0.01530 0.000001000.00000 105 D24 0.00445 -0.01169 0.000001000.00000 106 D25 0.00554 -0.01038 0.000001000.00000 107 D26 0.02592 -0.02276 0.000001000.00000 108 D27 0.02069 -0.01915 0.000001000.00000 109 D28 -0.01066 -0.00518 0.000001000.00000 110 D29 0.00971 -0.01757 0.000001000.00000 111 D30 0.00449 -0.01395 0.000001000.00000 112 D31 -0.00052 0.00091 0.000001000.00000 113 D32 0.00113 -0.01784 0.000001000.00000 114 D33 -0.01740 0.01366 0.000001000.00000 115 D34 -0.01576 -0.00510 0.000001000.00000 116 D35 -0.16098 0.14446 0.000001000.00000 117 D36 -0.15934 0.12570 0.000001000.00000 118 D37 0.01584 -0.01544 0.000001000.00000 119 D38 0.00035 -0.00967 0.000001000.00000 120 D39 0.00690 -0.00968 0.000001000.00000 121 D40 0.03032 -0.01786 0.000001000.00000 122 D41 0.01483 -0.01208 0.000001000.00000 123 D42 0.02137 -0.01210 0.000001000.00000 124 D43 0.02916 -0.02308 0.000001000.00000 125 D44 0.01368 -0.01730 0.000001000.00000 126 D45 0.02022 -0.01732 0.000001000.00000 127 D46 0.00494 0.01647 0.000001000.00000 128 D47 -0.03630 0.04201 0.000001000.00000 129 D48 0.00362 0.03129 0.000001000.00000 130 D49 -0.03762 0.05683 0.000001000.00000 131 D50 -0.03764 0.00639 0.000001000.00000 132 D51 0.02751 0.00818 0.000001000.00000 133 D52 -0.09352 0.10410 0.000001000.00000 134 D53 0.05607 -0.02838 0.000001000.00000 135 D54 0.02516 0.00581 0.000001000.00000 136 D55 -0.09588 0.10173 0.000001000.00000 137 D56 0.05371 -0.03076 0.000001000.00000 138 D57 0.03104 -0.00406 0.000001000.00000 139 D58 -0.09000 0.09186 0.000001000.00000 140 D59 0.05959 -0.04063 0.000001000.00000 141 D60 -0.05335 0.03126 0.000001000.00000 142 D61 -0.06110 0.01163 0.000001000.00000 143 D62 -0.05533 0.00595 0.000001000.00000 144 D63 -0.05263 0.03476 0.000001000.00000 145 D64 -0.06038 0.01514 0.000001000.00000 146 D65 -0.05461 0.00945 0.000001000.00000 147 D66 -0.06036 0.04121 0.000001000.00000 148 D67 -0.06811 0.02158 0.000001000.00000 149 D68 -0.06234 0.01590 0.000001000.00000 150 D69 0.03896 -0.04584 0.000001000.00000 151 D70 0.05414 -0.03578 0.000001000.00000 152 D71 0.13623 -0.12668 0.000001000.00000 153 D72 0.15140 -0.11662 0.000001000.00000 154 D73 -0.01823 0.00970 0.000001000.00000 155 D74 -0.00305 0.01976 0.000001000.00000 156 D75 0.08197 -0.05193 0.000001000.00000 157 D76 0.08713 -0.03474 0.000001000.00000 158 D77 0.08480 -0.03742 0.000001000.00000 159 D78 0.17509 -0.15033 0.000001000.00000 160 D79 0.18024 -0.13314 0.000001000.00000 161 D80 0.17792 -0.13582 0.000001000.00000 162 D81 0.01766 0.01358 0.000001000.00000 163 D82 0.02282 0.03076 0.000001000.00000 164 D83 0.02049 0.02808 0.000001000.00000 165 D84 -0.05932 0.04757 0.000001000.00000 166 D85 -0.07646 0.02969 0.000001000.00000 167 D86 -0.14423 0.13947 0.000001000.00000 168 D87 -0.16137 0.12159 0.000001000.00000 169 D88 0.01952 -0.03217 0.000001000.00000 170 D89 0.00238 -0.05004 0.000001000.00000 171 D90 -0.05603 0.01145 0.000001000.00000 172 D91 0.02145 -0.00085 0.000001000.00000 173 D92 -0.04448 -0.01723 0.000001000.00000 174 D93 0.03300 -0.02953 0.000001000.00000 175 D94 -0.04740 -0.00534 0.000001000.00000 176 D95 0.03007 -0.01763 0.000001000.00000 177 D96 -0.01693 0.00189 0.000001000.00000 178 D97 -0.00294 0.02301 0.000001000.00000 179 D98 -0.02927 -0.01100 0.000001000.00000 180 D99 -0.01529 0.01012 0.000001000.00000 RFO step: Lambda0=1.122443372D-04 Lambda=-1.39028565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.03275427 RMS(Int)= 0.00095875 Iteration 2 RMS(Cart)= 0.00100209 RMS(Int)= 0.00037347 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00037346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80718 0.00328 0.00000 0.01549 0.01546 2.82264 R2 2.65680 0.00321 0.00000 0.01590 0.01541 2.67222 R3 2.30531 0.00191 0.00000 0.00477 0.00477 2.31008 R4 4.53981 0.00027 0.00000 0.11834 0.11827 4.65808 R5 2.66152 0.00564 0.00000 0.01970 0.01961 2.68114 R6 4.05938 -0.00050 0.00000 0.09367 0.09386 4.15324 R7 2.06397 0.00085 0.00000 0.00166 0.00166 2.06563 R8 2.80634 0.00325 0.00000 0.02110 0.02080 2.82714 R9 4.09509 -0.00017 0.00000 -0.00265 -0.00307 4.09202 R10 2.06312 0.00109 0.00000 0.00600 0.00600 2.06912 R11 2.66443 0.00226 0.00000 0.00997 0.00948 2.67391 R12 2.30720 -0.00013 0.00000 0.00058 0.00058 2.30778 R13 4.81412 0.00070 0.00000 0.20258 0.20305 5.01717 R14 2.80641 0.00415 0.00000 0.01714 0.01734 2.82374 R15 2.87708 0.00099 0.00000 0.00236 0.00273 2.87982 R16 2.12690 0.00049 0.00000 0.00142 0.00142 2.12832 R17 2.12438 -0.00012 0.00000 0.00107 0.00107 2.12546 R18 2.63169 0.00496 0.00000 0.01592 0.01589 2.64758 R19 2.08054 0.00085 0.00000 0.00424 0.00424 2.08478 R20 2.80977 0.00408 0.00000 0.01464 0.01457 2.82434 R21 2.63329 0.00527 0.00000 0.01298 0.01304 2.64632 R22 2.08154 0.00105 0.00000 0.00309 0.00309 2.08463 R23 2.12700 -0.00014 0.00000 0.00245 0.00245 2.12946 R24 2.12337 0.00066 0.00000 0.00094 0.00145 2.12483 R25 2.63314 0.00203 0.00000 0.01224 0.01227 2.64541 R26 2.07671 0.00046 0.00000 0.00203 0.00203 2.07873 R27 2.07716 0.00053 0.00000 0.00300 0.00300 2.08016 A1 1.90401 -0.00058 0.00000 -0.00506 -0.00504 1.89897 A2 2.34854 0.00029 0.00000 0.00398 0.00430 2.35284 A3 1.57171 0.00061 0.00000 0.03335 0.03299 1.60470 A4 2.03055 0.00029 0.00000 0.00100 0.00064 2.03119 A5 1.72120 -0.00041 0.00000 -0.05714 -0.05677 1.66443 A6 1.86847 -0.00018 0.00000 0.00572 0.00489 1.87336 A7 1.72435 -0.00055 0.00000 -0.02607 -0.02607 1.69828 A8 2.09965 0.00020 0.00000 0.01784 0.01711 2.11676 A9 1.86434 0.00014 0.00000 -0.00256 -0.00256 1.86177 A10 2.19357 0.00013 0.00000 0.00939 0.00868 2.20225 A11 1.59638 0.00009 0.00000 -0.03320 -0.03274 1.56364 A12 1.86364 -0.00021 0.00000 -0.00382 -0.00382 1.85983 A13 1.87893 -0.00006 0.00000 -0.00026 -0.00052 1.87841 A14 2.19877 0.00019 0.00000 -0.00474 -0.00491 2.19386 A15 1.79323 -0.00016 0.00000 0.00074 0.00040 1.79363 A16 2.09901 -0.00018 0.00000 -0.00885 -0.00918 2.08983 A17 1.52477 0.00057 0.00000 0.03034 0.03069 1.55546 A18 1.90573 -0.00028 0.00000 -0.00015 -0.00066 1.90507 A19 2.35638 -0.00025 0.00000 -0.00127 -0.00124 2.35514 A20 2.02085 0.00054 0.00000 0.00205 0.00208 2.02293 A21 1.88058 0.00129 0.00000 0.00628 0.00636 1.88695 A22 1.66306 0.00111 0.00000 0.04833 0.04744 1.71050 A23 1.97371 0.00025 0.00000 0.00310 0.00247 1.97618 A24 1.87426 0.00014 0.00000 0.00711 0.00742 1.88167 A25 1.92341 0.00023 0.00000 0.00567 0.00575 1.92915 A26 1.90787 -0.00029 0.00000 -0.00298 -0.00305 1.90482 A27 1.92271 -0.00027 0.00000 -0.00326 -0.00287 1.91983 A28 1.85759 -0.00007 0.00000 -0.01033 -0.01045 1.84714 A29 1.72083 0.00004 0.00000 -0.00240 -0.00292 1.71791 A30 1.65126 -0.00013 0.00000 0.00815 0.00851 1.65977 A31 1.67563 0.00068 0.00000 0.00455 0.00452 1.68016 A32 2.08050 -0.00002 0.00000 0.00601 0.00581 2.08631 A33 2.03376 -0.00001 0.00000 -0.00242 -0.00215 2.03161 A34 2.10509 -0.00018 0.00000 -0.00761 -0.00766 2.09743 A35 1.74768 -0.00001 0.00000 0.00356 0.00282 1.75051 A36 1.61247 -0.00008 0.00000 -0.01572 -0.01545 1.59702 A37 1.69747 0.00029 0.00000 -0.01892 -0.01849 1.67899 A38 2.09248 0.00012 0.00000 -0.00200 -0.00199 2.09048 A39 2.02328 -0.00028 0.00000 0.00611 0.00593 2.02922 A40 2.10032 0.00009 0.00000 0.00802 0.00769 2.10801 A41 1.98294 0.00026 0.00000 0.00462 0.00396 1.98690 A42 1.90816 -0.00023 0.00000 -0.01189 -0.01216 1.89599 A43 1.91020 -0.00003 0.00000 0.00568 0.00706 1.91727 A44 1.88027 -0.00004 0.00000 -0.00591 -0.00534 1.87494 A45 1.91592 0.00007 0.00000 0.01032 0.00933 1.92525 A46 1.86230 -0.00005 0.00000 -0.00370 -0.00394 1.85836 A47 1.91510 -0.00016 0.00000 -0.05148 -0.05246 1.86264 A48 2.10373 -0.00042 0.00000 -0.08645 -0.08562 2.01811 A49 2.05929 -0.00005 0.00000 0.00138 0.00116 2.06045 A50 2.10783 0.00023 0.00000 -0.00093 -0.00084 2.10699 A51 2.10476 -0.00014 0.00000 -0.00023 -0.00011 2.10466 A52 2.06100 -0.00048 0.00000 -0.00030 -0.00046 2.06055 A53 2.10295 0.00061 0.00000 0.00336 0.00340 2.10635 A54 2.10462 -0.00008 0.00000 -0.00074 -0.00070 2.10392 D1 -0.06410 0.00047 0.00000 0.03375 0.03365 -0.03045 D2 1.86827 0.00036 0.00000 0.02251 0.02220 1.89046 D3 -2.72340 0.00017 0.00000 -0.02845 -0.02904 -2.75244 D4 3.06276 0.00044 0.00000 0.02644 0.02670 3.08946 D5 -1.28806 0.00032 0.00000 0.01520 0.01525 -1.27281 D6 0.40345 0.00014 0.00000 -0.03576 -0.03598 0.36747 D7 -1.43683 0.00053 0.00000 -0.02022 -0.01979 -1.45662 D8 2.18705 0.00023 0.00000 -0.08243 -0.08247 2.10458 D9 0.03909 -0.00007 0.00000 -0.00624 -0.00607 0.03303 D10 -3.09078 -0.00005 0.00000 -0.00047 -0.00061 -3.09139 D11 -0.11611 0.00007 0.00000 0.06155 0.06110 -0.05501 D12 2.24394 0.00043 0.00000 0.06402 0.06338 2.30731 D13 0.06113 -0.00058 0.00000 -0.04570 -0.04562 0.01551 D14 1.97646 -0.00088 0.00000 -0.04668 -0.04708 1.92938 D15 -2.56368 -0.00010 0.00000 -0.00913 -0.00933 -2.57301 D16 -1.77256 0.00005 0.00000 -0.01779 -0.01739 -1.78995 D17 0.14278 -0.00025 0.00000 -0.01877 -0.01886 0.12392 D18 1.88582 0.00053 0.00000 0.01878 0.01890 1.90472 D19 2.68719 -0.00024 0.00000 0.02372 0.02392 2.71111 D20 -1.68066 -0.00055 0.00000 0.02274 0.02246 -1.65821 D21 0.06238 0.00024 0.00000 0.06029 0.06021 0.12260 D22 -0.97971 0.00042 0.00000 0.01098 0.01173 -0.96798 D23 -3.09050 0.00032 0.00000 0.01615 0.01691 -3.07359 D24 1.08093 0.00021 0.00000 0.01310 0.01362 1.09455 D25 0.95596 0.00006 0.00000 0.00647 0.00653 0.96250 D26 -1.15483 -0.00004 0.00000 0.01165 0.01172 -1.14311 D27 3.01660 -0.00015 0.00000 0.00859 0.00842 3.02503 D28 -3.09113 0.00027 0.00000 0.00249 0.00248 -3.08866 D29 1.08126 0.00017 0.00000 0.00766 0.00766 1.08892 D30 -1.03050 0.00006 0.00000 0.00461 0.00437 -1.02613 D31 -0.03938 0.00056 0.00000 0.04380 0.04365 0.00427 D32 3.12663 -0.00015 0.00000 0.00893 0.00855 3.13517 D33 -2.01403 0.00078 0.00000 0.04521 0.04549 -1.96855 D34 1.15198 0.00007 0.00000 0.01034 0.01038 1.16236 D35 2.62093 0.00025 0.00000 0.01109 0.01135 2.63228 D36 -0.49625 -0.00047 0.00000 -0.02378 -0.02376 -0.52001 D37 -1.19569 0.00067 0.00000 0.00727 0.00770 -1.18799 D38 0.90711 0.00063 0.00000 0.01483 0.01503 0.92214 D39 3.02733 0.00053 0.00000 0.00920 0.00948 3.03680 D40 0.76769 0.00034 0.00000 0.00323 0.00343 0.77112 D41 2.87049 0.00030 0.00000 0.01079 0.01076 2.88125 D42 -1.29247 0.00020 0.00000 0.00517 0.00520 -1.28727 D43 2.87002 0.00028 0.00000 0.00133 0.00151 2.87153 D44 -1.31037 0.00023 0.00000 0.00888 0.00884 -1.30153 D45 0.80985 0.00013 0.00000 0.00326 0.00329 0.81314 D46 -0.00079 -0.00027 0.00000 -0.02251 -0.02263 -0.02342 D47 1.19409 -0.00033 0.00000 -0.02988 -0.03070 1.16339 D48 3.12163 0.00028 0.00000 0.00481 0.00495 3.12658 D49 -1.96667 0.00022 0.00000 -0.00255 -0.00312 -1.96979 D50 -0.48972 0.00000 0.00000 0.03583 0.03549 -0.45422 D51 1.10031 -0.00021 0.00000 0.05913 0.05952 1.15984 D52 -0.64906 -0.00007 0.00000 0.04947 0.04979 -0.59927 D53 2.86608 0.00058 0.00000 0.06244 0.06259 2.92867 D54 -3.07667 -0.00032 0.00000 0.06216 0.06233 -3.01433 D55 1.45715 -0.00018 0.00000 0.05250 0.05260 1.50974 D56 -1.31090 0.00047 0.00000 0.06547 0.06540 -1.24550 D57 -1.06018 -0.00021 0.00000 0.05683 0.05709 -1.00309 D58 -2.80955 -0.00007 0.00000 0.04717 0.04735 -2.76220 D59 0.70559 0.00058 0.00000 0.06014 0.06016 0.76574 D60 0.09092 0.00010 0.00000 -0.06413 -0.06424 0.02668 D61 2.19179 0.00006 0.00000 -0.07708 -0.07704 2.11475 D62 -2.05737 -0.00016 0.00000 -0.08508 -0.08473 -2.14210 D63 -1.99607 -0.00004 0.00000 -0.07306 -0.07311 -2.06919 D64 0.10480 -0.00008 0.00000 -0.08601 -0.08591 0.01889 D65 2.13882 -0.00029 0.00000 -0.09401 -0.09360 2.04522 D66 2.25180 0.00037 0.00000 -0.05693 -0.05710 2.19469 D67 -1.93052 0.00033 0.00000 -0.06988 -0.06990 -2.00042 D68 0.10350 0.00012 0.00000 -0.07788 -0.07759 0.02591 D69 -1.17675 -0.00011 0.00000 -0.00081 -0.00071 -1.17746 D70 1.80482 0.00010 0.00000 0.00070 0.00081 1.80563 D71 0.61265 -0.00015 0.00000 0.00246 0.00218 0.61483 D72 -2.68897 0.00006 0.00000 0.00397 0.00371 -2.68526 D73 -2.91807 -0.00079 0.00000 -0.00977 -0.00976 -2.92784 D74 0.06350 -0.00058 0.00000 -0.00825 -0.00824 0.05526 D75 -1.20726 0.00003 0.00000 0.05456 0.05445 -1.15281 D76 2.95938 0.00018 0.00000 0.07081 0.07103 3.03042 D77 0.93789 0.00022 0.00000 0.07303 0.07377 1.01166 D78 0.51568 -0.00004 0.00000 0.03758 0.03736 0.55304 D79 -1.60086 0.00011 0.00000 0.05383 0.05394 -1.54692 D80 2.66084 0.00015 0.00000 0.05604 0.05668 2.71752 D81 -3.00972 -0.00022 0.00000 0.07258 0.07246 -2.93726 D82 1.15692 -0.00007 0.00000 0.08884 0.08904 1.24597 D83 -0.86457 -0.00002 0.00000 0.09105 0.09178 -0.77279 D84 1.19491 0.00014 0.00000 0.01039 0.01017 1.20508 D85 -1.76494 -0.00017 0.00000 -0.00381 -0.00416 -1.76910 D86 -0.60499 0.00018 0.00000 0.01601 0.01643 -0.58856 D87 2.71834 -0.00014 0.00000 0.00182 0.00209 2.72044 D88 2.93747 0.00045 0.00000 -0.02000 -0.01976 2.91770 D89 -0.02238 0.00013 0.00000 -0.03419 -0.03410 -0.05648 D90 1.58559 0.00075 0.00000 -0.05528 -0.05440 1.53120 D91 0.98469 -0.00003 0.00000 -0.02622 -0.02657 0.95812 D92 -0.60193 0.00039 0.00000 -0.07215 -0.07101 -0.67293 D93 -1.20283 -0.00039 0.00000 -0.04309 -0.04318 -1.24601 D94 -2.63476 0.00043 0.00000 -0.06844 -0.06730 -2.70206 D95 3.04752 -0.00035 0.00000 -0.03938 -0.03948 3.00805 D96 0.02828 -0.00007 0.00000 -0.03440 -0.03450 -0.00622 D97 2.98795 0.00032 0.00000 -0.01975 -0.01974 2.96821 D98 -2.95359 -0.00031 0.00000 -0.03584 -0.03595 -2.98954 D99 0.00608 0.00008 0.00000 -0.02119 -0.02119 -0.01511 Item Value Threshold Converged? Maximum Force 0.005643 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.178410 0.001800 NO RMS Displacement 0.032943 0.001200 NO Predicted change in Energy=-8.440997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937782 5.352939 0.555052 2 6 0 -3.024919 3.906816 0.918651 3 6 0 -4.274871 3.427347 0.448851 4 6 0 -4.947833 4.580790 -0.225602 5 8 0 -4.104482 5.714912 -0.157267 6 8 0 -6.012390 4.741484 -0.802045 7 8 0 -2.123021 6.242949 0.751043 8 6 0 -3.371668 3.072571 -2.183396 9 6 0 -3.882042 2.074335 -1.195541 10 6 0 -1.500553 3.173552 -0.484542 11 6 0 -2.046169 3.701849 -1.771771 12 1 0 -3.239391 2.544793 -3.169503 13 1 0 -4.138421 3.875100 -2.365289 14 1 0 -1.283069 3.490873 -2.573635 15 1 0 -2.153941 4.819901 -1.720347 16 6 0 -2.973542 1.277401 -0.486716 17 6 0 -1.748465 1.845152 -0.117197 18 1 0 -0.656477 3.732367 -0.046162 19 1 0 -4.925218 1.741133 -1.329142 20 1 0 -1.074110 1.318658 0.575441 21 1 0 -3.272515 0.291460 -0.101261 22 1 0 -2.446800 3.494715 1.749787 23 1 0 -4.879546 2.647772 0.923724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493676 0.000000 3 C 2.346698 1.418797 0.000000 4 C 2.290402 2.336912 1.496060 0.000000 5 O 1.414077 2.364798 2.372628 1.414971 0.000000 6 O 3.415964 3.547175 2.512104 1.221225 2.236831 7 O 1.222442 2.509786 3.556599 3.419966 2.242775 8 C 3.589907 3.230928 2.805417 2.931208 3.409425 9 C 3.834769 2.926168 2.165406 2.891195 3.792268 10 C 2.810001 2.197798 2.938107 3.732440 3.653226 11 C 2.989176 2.870250 3.158105 3.403355 3.300863 12 H 4.674287 4.314408 3.865696 3.966183 4.457757 13 H 3.486249 3.467731 2.852803 2.394035 2.874268 14 H 3.999255 3.924680 4.253273 4.486832 4.329613 15 H 2.464949 2.925173 3.338108 3.177619 2.654971 16 C 4.206729 2.981865 2.681606 3.857251 4.591194 17 C 3.764434 2.636812 3.034219 4.210870 4.530724 18 H 2.862178 2.563360 3.664813 4.378099 3.978890 19 H 4.532684 3.654298 2.535256 3.046631 4.223483 20 H 4.443997 3.259143 3.835032 5.127271 5.389533 21 H 5.114818 3.764615 3.337833 4.606572 5.487179 22 H 2.263063 1.093085 2.244731 3.367030 3.363635 23 H 3.350268 2.241620 1.094930 2.249927 3.343144 6 7 8 9 10 6 O 0.000000 7 O 4.449008 0.000000 8 C 3.415672 4.496815 0.000000 9 C 3.436118 4.925514 1.494261 0.000000 10 C 4.787055 3.366799 2.529303 2.717589 0.000000 11 C 4.213326 3.581576 1.523933 2.520174 1.494575 12 H 4.256740 5.503937 1.126257 2.128581 3.260048 13 H 2.589617 4.402280 1.124743 2.162590 3.314774 14 H 5.202791 4.396922 2.165526 3.265025 2.124218 15 H 3.966996 2.851980 2.179548 3.286318 2.159767 16 C 4.618864 5.187687 2.501972 1.401039 2.401060 17 C 5.199886 4.498306 2.900090 2.401563 1.400375 18 H 5.502316 3.014848 3.517862 3.804525 1.103138 19 H 3.234483 5.696123 2.217205 1.103217 3.807033 20 H 6.164400 5.037826 3.995769 3.404690 2.178543 21 H 5.272639 6.121109 3.475586 2.178902 3.404880 22 H 4.558477 2.941957 4.062452 3.571044 2.447601 23 H 2.940279 4.533601 3.479704 2.411457 3.698276 11 12 13 14 15 11 C 0.000000 12 H 2.171684 0.000000 13 H 2.181695 1.795754 0.000000 14 H 1.126862 2.253291 2.888610 0.000000 15 H 1.124410 2.907640 2.290580 1.803561 0.000000 16 C 2.896435 2.978977 3.410868 3.480285 3.839647 17 C 2.504709 3.468275 3.858302 2.993172 3.403473 18 H 2.215830 4.223391 4.186006 2.615158 2.495600 19 H 3.511303 2.621986 2.499293 4.227954 4.160748 20 H 3.483376 4.496272 4.957146 3.831300 4.323815 21 H 3.990650 3.806930 4.326441 4.506304 4.937552 22 H 3.550321 5.072471 4.465436 4.477304 3.726085 23 H 4.050283 4.410807 3.587925 5.086942 4.374719 16 17 18 19 20 16 C 0.000000 17 C 1.399892 0.000000 18 H 3.404370 2.181528 0.000000 19 H 2.175722 3.401674 4.881925 0.000000 20 H 2.176631 1.100772 2.527212 4.317054 0.000000 21 H 1.100018 2.176452 4.322792 2.518069 2.519136 22 H 3.193099 2.587345 2.546992 4.324049 2.828177 23 H 2.738632 3.395789 4.466691 2.428885 4.045885 21 22 23 21 H 0.000000 22 H 3.790649 0.000000 23 H 3.030734 2.705170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473824 -1.123189 -0.218513 2 6 0 -0.316944 -0.736880 -1.080756 3 6 0 -0.272592 0.680722 -1.118480 4 6 0 -1.395370 1.165548 -0.256791 5 8 0 -2.082170 0.051501 0.281118 6 8 0 -1.818282 2.262886 0.072430 7 8 0 -1.987018 -2.182757 0.110596 8 6 0 1.041823 0.901236 1.350134 9 6 0 1.482224 1.311326 -0.017598 10 6 0 1.278287 -1.381455 0.286752 11 6 0 0.908968 -0.608312 1.511337 12 1 0 1.802208 1.285721 2.086639 13 1 0 0.072275 1.403659 1.619569 14 1 0 1.593638 -0.943403 2.341251 15 1 0 -0.135999 -0.867151 1.835907 16 6 0 2.374254 0.498068 -0.728796 17 6 0 2.266393 -0.889145 -0.574831 18 1 0 1.010693 -2.451645 0.285908 19 1 0 1.396850 2.384345 -0.259320 20 1 0 2.830281 -1.570306 -1.230383 21 1 0 3.034565 0.926302 -1.497330 22 1 0 0.073761 -1.415214 -1.843677 23 1 0 0.062181 1.287143 -1.966449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156218 0.8708804 0.6680033 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3697616140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.011292 0.000084 -0.018756 Ang= -2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492564539153E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003720859 -0.003664387 0.000439685 2 6 -0.007112772 0.001266814 -0.007686047 3 6 0.006994249 0.008128326 0.004301725 4 6 0.005732948 -0.000221292 0.000643118 5 8 0.001240873 -0.005142647 0.002886431 6 8 0.002283856 -0.000327286 0.002086131 7 8 -0.003783046 -0.004274611 -0.002071173 8 6 -0.000128204 -0.001954898 0.003118938 9 6 0.004559534 -0.000050193 0.001366792 10 6 -0.004997989 -0.005158394 0.000424001 11 6 0.000943719 -0.002184475 0.002684043 12 1 0.000085360 -0.000713493 0.000820257 13 1 0.000231674 -0.000722920 0.000471464 14 1 0.000268953 0.000391632 0.000996449 15 1 0.000176991 -0.000518760 0.000750718 16 6 -0.001373966 0.006540924 -0.002703323 17 6 -0.002056813 0.006169612 -0.003643184 18 1 -0.000232275 -0.001203718 -0.001397315 19 1 0.001433335 0.000001203 -0.001282789 20 1 -0.000848183 0.000540458 -0.000796142 21 1 0.000103795 0.001106678 0.000288074 22 1 -0.001346782 0.001576847 -0.000432052 23 1 0.001545601 0.000414578 -0.001265800 ------------------------------------------------------------------- Cartesian Forces: Max 0.008128326 RMS 0.002996798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011990266 RMS 0.001963498 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 --- -0.04890 -0.00283 0.01072 0.01236 0.01478 Eigenvalues --- 0.01834 0.01988 0.02117 0.02295 0.02492 Eigenvalues --- 0.02554 0.02961 0.03259 0.03515 0.03674 Eigenvalues --- 0.03728 0.04250 0.04579 0.05068 0.05277 Eigenvalues --- 0.05495 0.06596 0.06840 0.07168 0.07313 Eigenvalues --- 0.07664 0.08227 0.08638 0.08697 0.09923 Eigenvalues --- 0.10833 0.11280 0.12601 0.14004 0.15681 Eigenvalues --- 0.15849 0.17141 0.18320 0.19331 0.24251 Eigenvalues --- 0.24998 0.26825 0.27060 0.28307 0.30400 Eigenvalues --- 0.31298 0.31364 0.31442 0.32036 0.32423 Eigenvalues --- 0.32679 0.32741 0.33054 0.33124 0.34018 Eigenvalues --- 0.34080 0.34154 0.37473 0.39613 0.41628 Eigenvalues --- 0.44044 0.96209 0.963731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D6 D19 1 0.52523 0.48316 -0.16283 -0.15614 0.15568 D35 D78 D3 D86 D8 1 0.14268 -0.14201 -0.13971 0.13884 -0.13448 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00208 0.00639 0.00185 -0.04890 2 R2 -0.03000 0.00134 0.00151 -0.00283 3 R3 0.00027 0.00402 0.00029 0.01072 4 R4 0.20007 0.10035 -0.00099 0.01236 5 R5 0.05700 -0.12581 0.00001 0.01478 6 R6 -0.27371 0.52523 -0.00035 0.01834 7 R7 0.01074 -0.01171 0.00036 0.01988 8 R8 0.00576 0.01562 -0.00016 0.02117 9 R9 -0.34755 0.48316 0.00044 0.02295 10 R10 0.01046 -0.00866 0.00001 0.02492 11 R11 -0.00511 0.00700 -0.00028 0.02554 12 R12 0.00047 -0.00364 0.00013 0.02961 13 R13 0.36721 0.04133 -0.00082 0.03259 14 R14 0.02082 -0.02013 0.00050 0.03515 15 R15 0.00442 0.00629 -0.00026 0.03674 16 R16 -0.00254 0.00099 -0.00024 0.03728 17 R17 -0.00122 0.00033 0.00016 0.04250 18 R18 0.05413 -0.11149 0.00022 0.04579 19 R19 0.00605 -0.00398 -0.00016 0.05068 20 R20 0.01540 -0.03331 0.00060 0.05277 21 R21 0.04728 -0.12036 0.00102 0.05495 22 R22 0.00606 -0.00642 -0.00026 0.06596 23 R23 -0.00211 -0.00120 0.00011 0.06840 24 R24 0.00696 0.00554 0.00005 0.07168 25 R25 -0.02835 0.10121 0.00017 0.07313 26 R26 -0.00247 0.00129 -0.00082 0.07664 27 R27 -0.00259 0.00130 -0.00019 0.08227 28 A1 0.00978 -0.00979 0.00064 0.08638 29 A2 0.00366 0.00387 -0.00011 0.08697 30 A3 -0.04832 0.04063 -0.00027 0.09923 31 A4 -0.01347 0.00566 -0.00123 0.10833 32 A5 -0.01640 -0.01424 -0.00101 0.11280 33 A6 -0.01256 0.02180 -0.00048 0.12601 34 A7 0.06670 -0.06574 -0.00103 0.14004 35 A8 -0.01629 0.01961 0.00015 0.15681 36 A9 0.02221 -0.02561 0.00045 0.15849 37 A10 -0.04584 0.03436 0.00004 0.17141 38 A11 0.07529 -0.07493 -0.00016 0.18320 39 A12 -0.01063 0.01667 0.00044 0.19331 40 A13 -0.00452 0.00258 -0.00086 0.24251 41 A14 -0.04750 0.03819 -0.00004 0.24998 42 A15 0.06318 -0.04864 -0.00241 0.26825 43 A16 -0.03037 0.02006 -0.00151 0.27060 44 A17 0.09665 -0.08569 -0.00663 0.28307 45 A18 -0.00150 -0.01296 -0.00183 0.30400 46 A19 -0.00050 0.00744 -0.00001 0.31298 47 A20 0.00203 0.00536 -0.00072 0.31364 48 A21 0.01516 -0.01458 -0.00091 0.31442 49 A22 -0.01030 -0.00466 0.00338 0.32036 50 A23 -0.01260 0.01871 -0.00304 0.32423 51 A24 0.00515 -0.00902 -0.00006 0.32679 52 A25 -0.00293 -0.00312 -0.00208 0.32741 53 A26 0.00153 -0.00594 -0.00034 0.33054 54 A27 0.00555 0.00076 -0.00266 0.33124 55 A28 0.00451 -0.00316 0.00447 0.34018 56 A29 0.04620 -0.03943 0.00019 0.34080 57 A30 0.08705 -0.06602 -0.00607 0.34154 58 A31 0.00991 -0.01284 -0.00267 0.37473 59 A32 -0.04366 0.02701 -0.01259 0.39613 60 A33 -0.00193 0.00590 -0.01666 0.41628 61 A34 -0.01062 0.01349 -0.00639 0.44044 62 A35 0.04511 -0.04805 -0.00318 0.96209 63 A36 0.06729 -0.06770 -0.00614 0.96373 64 A37 0.04073 -0.03847 0.000001000.00000 65 A38 -0.04117 0.03332 0.000001000.00000 66 A39 -0.00456 0.01090 0.000001000.00000 67 A40 -0.00868 0.01050 0.000001000.00000 68 A41 -0.01889 0.02081 0.000001000.00000 69 A42 0.00522 -0.01388 0.000001000.00000 70 A43 0.01040 -0.00853 0.000001000.00000 71 A44 0.00180 -0.01903 0.000001000.00000 72 A45 0.00334 0.01367 0.000001000.00000 73 A46 -0.00096 0.00532 0.000001000.00000 74 A47 -0.08975 0.05232 0.000001000.00000 75 A48 -0.11725 0.06137 0.000001000.00000 76 A49 -0.01444 0.01677 0.000001000.00000 77 A50 -0.00670 0.00715 0.000001000.00000 78 A51 0.02351 -0.02229 0.000001000.00000 79 A52 -0.02138 0.02419 0.000001000.00000 80 A53 -0.00335 0.00455 0.000001000.00000 81 A54 0.02741 -0.02552 0.000001000.00000 82 D1 0.00539 0.03322 0.000001000.00000 83 D2 0.05146 -0.01383 0.000001000.00000 84 D3 0.17893 -0.13971 0.000001000.00000 85 D4 0.00349 0.01679 0.000001000.00000 86 D5 0.04956 -0.03026 0.000001000.00000 87 D6 0.17703 -0.15614 0.000001000.00000 88 D7 -0.06807 0.03844 0.000001000.00000 89 D8 0.10547 -0.13448 0.000001000.00000 90 D9 -0.00724 -0.02991 0.000001000.00000 91 D10 -0.00591 -0.01692 0.000001000.00000 92 D11 0.08184 -0.05118 0.000001000.00000 93 D12 0.07509 -0.04247 0.000001000.00000 94 D13 -0.00117 -0.02334 0.000001000.00000 95 D14 0.06380 -0.06997 0.000001000.00000 96 D15 0.16514 -0.16283 0.000001000.00000 97 D16 -0.07947 0.05169 0.000001000.00000 98 D17 -0.01450 0.00506 0.000001000.00000 99 D18 0.08684 -0.08780 0.000001000.00000 100 D19 -0.17586 0.15568 0.000001000.00000 101 D20 -0.11089 0.10905 0.000001000.00000 102 D21 -0.00955 0.01619 0.000001000.00000 103 D22 -0.00990 -0.00022 0.000001000.00000 104 D23 0.01084 -0.01242 0.000001000.00000 105 D24 0.00607 -0.00965 0.000001000.00000 106 D25 0.00672 -0.00742 0.000001000.00000 107 D26 0.02746 -0.01962 0.000001000.00000 108 D27 0.02269 -0.01685 0.000001000.00000 109 D28 -0.00910 -0.00449 0.000001000.00000 110 D29 0.01164 -0.01669 0.000001000.00000 111 D30 0.00687 -0.01392 0.000001000.00000 112 D31 -0.00377 0.00621 0.000001000.00000 113 D32 -0.00004 -0.01433 0.000001000.00000 114 D33 -0.02130 0.01753 0.000001000.00000 115 D34 -0.01758 -0.00300 0.000001000.00000 116 D35 -0.16519 0.14268 0.000001000.00000 117 D36 -0.16147 0.12215 0.000001000.00000 118 D37 0.01858 -0.01206 0.000001000.00000 119 D38 0.00223 -0.00678 0.000001000.00000 120 D39 0.00895 -0.00724 0.000001000.00000 121 D40 0.03259 -0.01372 0.000001000.00000 122 D41 0.01624 -0.00844 0.000001000.00000 123 D42 0.02296 -0.00890 0.000001000.00000 124 D43 0.03302 -0.02034 0.000001000.00000 125 D44 0.01667 -0.01506 0.000001000.00000 126 D45 0.02340 -0.01552 0.000001000.00000 127 D46 0.00695 0.01490 0.000001000.00000 128 D47 -0.03866 0.03912 0.000001000.00000 129 D48 0.00403 0.03102 0.000001000.00000 130 D49 -0.04158 0.05524 0.000001000.00000 131 D50 -0.03585 0.01009 0.000001000.00000 132 D51 0.01988 0.01657 0.000001000.00000 133 D52 -0.09933 0.11122 0.000001000.00000 134 D53 0.05551 -0.01778 0.000001000.00000 135 D54 0.01742 0.01465 0.000001000.00000 136 D55 -0.10179 0.10930 0.000001000.00000 137 D56 0.05305 -0.01970 0.000001000.00000 138 D57 0.02416 0.00412 0.000001000.00000 139 D58 -0.09506 0.09877 0.000001000.00000 140 D59 0.05979 -0.03023 0.000001000.00000 141 D60 -0.04580 0.01872 0.000001000.00000 142 D61 -0.05194 -0.00181 0.000001000.00000 143 D62 -0.04439 -0.00802 0.000001000.00000 144 D63 -0.04521 0.02213 0.000001000.00000 145 D64 -0.05135 0.00161 0.000001000.00000 146 D65 -0.04380 -0.00460 0.000001000.00000 147 D66 -0.05462 0.02890 0.000001000.00000 148 D67 -0.06076 0.00838 0.000001000.00000 149 D68 -0.05321 0.00217 0.000001000.00000 150 D69 0.04024 -0.04567 0.000001000.00000 151 D70 0.05925 -0.03616 0.000001000.00000 152 D71 0.13704 -0.12557 0.000001000.00000 153 D72 0.15605 -0.11605 0.000001000.00000 154 D73 -0.02216 0.00682 0.000001000.00000 155 D74 -0.00315 0.01634 0.000001000.00000 156 D75 0.07588 -0.04181 0.000001000.00000 157 D76 0.07980 -0.02406 0.000001000.00000 158 D77 0.07818 -0.02689 0.000001000.00000 159 D78 0.17178 -0.14201 0.000001000.00000 160 D79 0.17571 -0.12426 0.000001000.00000 161 D80 0.17409 -0.12709 0.000001000.00000 162 D81 0.00570 0.02551 0.000001000.00000 163 D82 0.00962 0.04327 0.000001000.00000 164 D83 0.00800 0.04043 0.000001000.00000 165 D84 -0.05991 0.04807 0.000001000.00000 166 D85 -0.08060 0.02884 0.000001000.00000 167 D86 -0.14580 0.13884 0.000001000.00000 168 D87 -0.16648 0.11960 0.000001000.00000 169 D88 0.02748 -0.03673 0.000001000.00000 170 D89 0.00679 -0.05597 0.000001000.00000 171 D90 -0.04526 -0.00040 0.000001000.00000 172 D91 0.02019 -0.00344 0.000001000.00000 173 D92 -0.03090 -0.03084 0.000001000.00000 174 D93 0.03455 -0.03387 0.000001000.00000 175 D94 -0.03420 -0.01830 0.000001000.00000 176 D95 0.03125 -0.02133 0.000001000.00000 177 D96 -0.01335 -0.00387 0.000001000.00000 178 D97 0.00424 0.01834 0.000001000.00000 179 D98 -0.02948 -0.01615 0.000001000.00000 180 D99 -0.01189 0.00605 0.000001000.00000 RFO step: Lambda0=6.993507825D-05 Lambda=-3.93181550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.04110882 RMS(Int)= 0.00146074 Iteration 2 RMS(Cart)= 0.00138040 RMS(Int)= 0.00053640 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00053640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82264 -0.00778 0.00000 -0.03994 -0.04004 2.78260 R2 2.67222 -0.00623 0.00000 -0.02435 -0.02462 2.64760 R3 2.31008 -0.00597 0.00000 -0.00810 -0.00810 2.30198 R4 4.65808 -0.00058 0.00000 0.08010 0.08101 4.73909 R5 2.68114 -0.01199 0.00000 -0.03193 -0.03211 2.64903 R6 4.15324 -0.00107 0.00000 0.01129 0.01146 4.16469 R7 2.06563 -0.00164 0.00000 -0.00751 -0.00751 2.05813 R8 2.82714 -0.00635 0.00000 -0.02439 -0.02458 2.80256 R9 4.09202 -0.00060 0.00000 -0.07626 -0.07671 4.01532 R10 2.06912 -0.00170 0.00000 -0.00456 -0.00456 2.06456 R11 2.67391 -0.00694 0.00000 -0.02249 -0.02322 2.65069 R12 2.30778 -0.00302 0.00000 -0.00426 -0.00426 2.30352 R13 5.01717 -0.00061 0.00000 0.21406 0.21344 5.23061 R14 2.82374 -0.00608 0.00000 -0.01955 -0.01911 2.80464 R15 2.87982 -0.00250 0.00000 -0.00983 -0.00926 2.87055 R16 2.12832 -0.00037 0.00000 -0.00197 -0.00197 2.12635 R17 2.12546 -0.00075 0.00000 -0.00270 -0.00270 2.12275 R18 2.64758 -0.00863 0.00000 -0.01688 -0.01672 2.63086 R19 2.08478 -0.00120 0.00000 -0.00369 -0.00369 2.08109 R20 2.82434 -0.00601 0.00000 -0.02646 -0.02702 2.79732 R21 2.64632 -0.00931 0.00000 -0.02261 -0.02257 2.62376 R22 2.08463 -0.00134 0.00000 -0.00578 -0.00578 2.07885 R23 2.12946 -0.00060 0.00000 -0.00030 -0.00030 2.12916 R24 2.12483 -0.00146 0.00000 -0.00515 -0.00442 2.12041 R25 2.64541 -0.00481 0.00000 -0.02302 -0.02280 2.62261 R26 2.07873 -0.00092 0.00000 -0.00381 -0.00381 2.07492 R27 2.08016 -0.00128 0.00000 -0.00484 -0.00484 2.07532 A1 1.89897 0.00101 0.00000 0.00833 0.00832 1.90729 A2 2.35284 -0.00011 0.00000 0.00074 0.00092 2.35377 A3 1.60470 0.00041 0.00000 0.02733 0.02596 1.63066 A4 2.03119 -0.00090 0.00000 -0.00933 -0.00959 2.02160 A5 1.66443 -0.00117 0.00000 -0.06179 -0.06102 1.60340 A6 1.87336 0.00029 0.00000 0.00186 0.00124 1.87460 A7 1.69828 0.00028 0.00000 -0.00789 -0.00804 1.69024 A8 2.11676 -0.00031 0.00000 0.00721 0.00746 2.12422 A9 1.86177 0.00012 0.00000 0.00561 0.00551 1.86728 A10 2.20225 -0.00022 0.00000 0.00462 0.00457 2.20681 A11 1.56364 0.00013 0.00000 -0.02581 -0.02564 1.53800 A12 1.85983 0.00045 0.00000 -0.00284 -0.00256 1.85726 A13 1.87841 0.00041 0.00000 0.00060 0.00000 1.87842 A14 2.19386 -0.00023 0.00000 -0.00710 -0.00723 2.18663 A15 1.79363 -0.00049 0.00000 -0.00822 -0.00883 1.78480 A16 2.08983 -0.00007 0.00000 -0.00423 -0.00452 2.08531 A17 1.55546 -0.00024 0.00000 0.03010 0.03081 1.58627 A18 1.90507 0.00046 0.00000 0.00352 0.00298 1.90805 A19 2.35514 -0.00037 0.00000 -0.00306 -0.00280 2.35234 A20 2.02293 -0.00008 0.00000 -0.00047 -0.00020 2.02274 A21 1.88695 -0.00221 0.00000 -0.01040 -0.01011 1.87684 A22 1.71050 -0.00041 0.00000 0.04395 0.04226 1.75277 A23 1.97618 -0.00067 0.00000 0.00053 -0.00036 1.97582 A24 1.88167 -0.00023 0.00000 -0.00070 -0.00015 1.88152 A25 1.92915 -0.00013 0.00000 -0.00397 -0.00399 1.92517 A26 1.90482 0.00042 0.00000 0.00401 0.00390 1.90872 A27 1.91983 0.00046 0.00000 0.00163 0.00227 1.92211 A28 1.84714 0.00020 0.00000 -0.00158 -0.00172 1.84541 A29 1.71791 0.00100 0.00000 0.00633 0.00537 1.72328 A30 1.65977 -0.00129 0.00000 0.00461 0.00532 1.66508 A31 1.68016 0.00065 0.00000 0.01190 0.01182 1.69198 A32 2.08631 -0.00007 0.00000 0.00221 0.00191 2.08822 A33 2.03161 -0.00039 0.00000 -0.00649 -0.00619 2.02542 A34 2.09743 0.00035 0.00000 -0.00459 -0.00475 2.09269 A35 1.75051 0.00076 0.00000 0.01309 0.01201 1.76251 A36 1.59702 -0.00065 0.00000 -0.01035 -0.01000 1.58702 A37 1.67899 0.00036 0.00000 -0.00822 -0.00764 1.67134 A38 2.09048 0.00004 0.00000 -0.00582 -0.00582 2.08466 A39 2.02922 -0.00039 0.00000 0.00289 0.00288 2.03210 A40 2.10801 0.00020 0.00000 0.00501 0.00506 2.11307 A41 1.98690 -0.00057 0.00000 -0.00400 -0.00511 1.98179 A42 1.89599 0.00051 0.00000 0.00296 0.00251 1.89850 A43 1.91727 0.00012 0.00000 0.00692 0.00906 1.92632 A44 1.87494 -0.00008 0.00000 -0.00608 -0.00516 1.86978 A45 1.92525 -0.00005 0.00000 -0.00254 -0.00369 1.92156 A46 1.85836 0.00014 0.00000 0.00300 0.00259 1.86095 A47 1.86264 -0.00104 0.00000 -0.05802 -0.05952 1.80312 A48 2.01811 -0.00081 0.00000 -0.09743 -0.09644 1.92167 A49 2.06045 0.00062 0.00000 0.00067 0.00048 2.06093 A50 2.10699 -0.00021 0.00000 -0.00272 -0.00270 2.10429 A51 2.10466 -0.00043 0.00000 0.00053 0.00064 2.10530 A52 2.06055 0.00054 0.00000 -0.00008 -0.00039 2.06016 A53 2.10635 -0.00020 0.00000 0.00028 0.00045 2.10680 A54 2.10392 -0.00036 0.00000 0.00079 0.00092 2.10484 D1 -0.03045 -0.00017 0.00000 0.02556 0.02581 -0.00464 D2 1.89046 0.00014 0.00000 0.02908 0.02900 1.91946 D3 -2.75244 0.00041 0.00000 -0.00509 -0.00516 -2.75760 D4 3.08946 -0.00004 0.00000 0.00957 0.00987 3.09933 D5 -1.27281 0.00027 0.00000 0.01309 0.01306 -1.25975 D6 0.36747 0.00054 0.00000 -0.02108 -0.02109 0.34638 D7 -1.45662 -0.00130 0.00000 -0.05058 -0.05052 -1.50714 D8 2.10458 -0.00073 0.00000 -0.08123 -0.08148 2.02309 D9 0.03303 -0.00004 0.00000 -0.00719 -0.00738 0.02565 D10 -3.09139 -0.00014 0.00000 0.00538 0.00507 -3.08632 D11 -0.05501 0.00040 0.00000 0.08875 0.08833 0.03333 D12 2.30731 0.00019 0.00000 0.08524 0.08487 2.39218 D13 0.01551 0.00023 0.00000 -0.03255 -0.03256 -0.01705 D14 1.92938 0.00005 0.00000 -0.04287 -0.04368 1.88570 D15 -2.57301 -0.00004 0.00000 -0.00602 -0.00647 -2.57947 D16 -1.78995 -0.00024 0.00000 -0.02666 -0.02623 -1.81617 D17 0.12392 -0.00042 0.00000 -0.03698 -0.03735 0.08657 D18 1.90472 -0.00051 0.00000 -0.00013 -0.00014 1.90459 D19 2.71111 -0.00040 0.00000 0.00078 0.00113 2.71224 D20 -1.65821 -0.00058 0.00000 -0.00954 -0.00999 -1.66820 D21 0.12260 -0.00067 0.00000 0.02731 0.02722 0.14982 D22 -0.96798 -0.00004 0.00000 0.02197 0.02275 -0.94523 D23 -3.07359 -0.00004 0.00000 0.02848 0.02941 -3.04418 D24 1.09455 -0.00018 0.00000 0.02569 0.02633 1.12088 D25 0.96250 0.00040 0.00000 0.02246 0.02246 0.98496 D26 -1.14311 0.00040 0.00000 0.02898 0.02912 -1.11399 D27 3.02503 0.00026 0.00000 0.02619 0.02604 3.05107 D28 -3.08866 0.00024 0.00000 0.01901 0.01906 -3.06959 D29 1.08892 0.00024 0.00000 0.02552 0.02572 1.11464 D30 -1.02613 0.00010 0.00000 0.02273 0.02265 -1.00348 D31 0.00427 -0.00024 0.00000 0.02931 0.02925 0.03352 D32 3.13517 0.00037 0.00000 0.02843 0.02789 -3.12013 D33 -1.96855 -0.00066 0.00000 0.03315 0.03385 -1.93470 D34 1.16236 -0.00004 0.00000 0.03227 0.03248 1.19484 D35 2.63228 -0.00006 0.00000 0.00356 0.00390 2.63618 D36 -0.52001 0.00055 0.00000 0.00268 0.00253 -0.51747 D37 -1.18799 -0.00003 0.00000 0.02644 0.02693 -1.16106 D38 0.92214 -0.00021 0.00000 0.03097 0.03120 0.95334 D39 3.03680 0.00002 0.00000 0.02916 0.02945 3.06626 D40 0.77112 0.00040 0.00000 0.01991 0.02027 0.79139 D41 2.88125 0.00023 0.00000 0.02445 0.02453 2.90578 D42 -1.28727 0.00046 0.00000 0.02264 0.02279 -1.26448 D43 2.87153 0.00021 0.00000 0.02224 0.02238 2.89391 D44 -1.30153 0.00004 0.00000 0.02677 0.02664 -1.27488 D45 0.81314 0.00026 0.00000 0.02496 0.02490 0.83804 D46 -0.02342 0.00018 0.00000 -0.01311 -0.01296 -0.03638 D47 1.16339 0.00036 0.00000 -0.03942 -0.04093 1.12246 D48 3.12658 -0.00030 0.00000 -0.01239 -0.01186 3.11472 D49 -1.96979 -0.00012 0.00000 -0.03870 -0.03983 -2.00962 D50 -0.45422 0.00050 0.00000 0.05879 0.05884 -0.39538 D51 1.15984 -0.00073 0.00000 0.06083 0.06155 1.22138 D52 -0.59927 0.00021 0.00000 0.05100 0.05150 -0.54777 D53 2.92867 0.00045 0.00000 0.07621 0.07636 3.00503 D54 -3.01433 -0.00077 0.00000 0.06573 0.06612 -2.94821 D55 1.50974 0.00016 0.00000 0.05590 0.05608 1.56582 D56 -1.24550 0.00040 0.00000 0.08111 0.08093 -1.16457 D57 -1.00309 -0.00073 0.00000 0.06134 0.06188 -0.94121 D58 -2.76220 0.00020 0.00000 0.05151 0.05183 -2.71037 D59 0.76574 0.00044 0.00000 0.07672 0.07669 0.84243 D60 0.02668 0.00001 0.00000 -0.08114 -0.08112 -0.05444 D61 2.11475 -0.00011 0.00000 -0.08933 -0.08915 2.02560 D62 -2.14210 0.00040 0.00000 -0.08024 -0.07952 -2.22162 D63 -2.06919 0.00043 0.00000 -0.08340 -0.08343 -2.15261 D64 0.01889 0.00032 0.00000 -0.09158 -0.09145 -0.07256 D65 2.04522 0.00083 0.00000 -0.08249 -0.08182 1.96340 D66 2.19469 -0.00030 0.00000 -0.08471 -0.08487 2.10982 D67 -2.00042 -0.00042 0.00000 -0.09289 -0.09290 -2.09332 D68 0.02591 0.00009 0.00000 -0.08381 -0.08327 -0.05735 D69 -1.17746 -0.00024 0.00000 -0.00015 0.00004 -1.17742 D70 1.80563 -0.00035 0.00000 -0.01094 -0.01073 1.79490 D71 0.61483 0.00014 0.00000 0.01051 0.00998 0.62481 D72 -2.68526 0.00002 0.00000 -0.00028 -0.00080 -2.68606 D73 -2.92784 -0.00028 0.00000 -0.01600 -0.01608 -2.94392 D74 0.05526 -0.00040 0.00000 -0.02679 -0.02686 0.02840 D75 -1.15281 0.00032 0.00000 0.07124 0.07113 -1.08168 D76 3.03042 0.00010 0.00000 0.07423 0.07469 3.10510 D77 1.01166 0.00001 0.00000 0.07542 0.07641 1.08807 D78 0.55304 0.00002 0.00000 0.06537 0.06496 0.61801 D79 -1.54692 -0.00020 0.00000 0.06836 0.06852 -1.47840 D80 2.71752 -0.00029 0.00000 0.06955 0.07024 2.78776 D81 -2.93726 -0.00039 0.00000 0.07274 0.07253 -2.86474 D82 1.24597 -0.00061 0.00000 0.07573 0.07608 1.32205 D83 -0.77279 -0.00070 0.00000 0.07692 0.07781 -0.69498 D84 1.20508 0.00004 0.00000 0.00213 0.00164 1.20672 D85 -1.76910 0.00021 0.00000 -0.00453 -0.00520 -1.77430 D86 -0.58856 -0.00046 0.00000 -0.00604 -0.00552 -0.59408 D87 2.72044 -0.00029 0.00000 -0.01270 -0.01236 2.70808 D88 2.91770 0.00009 0.00000 -0.01318 -0.01286 2.90485 D89 -0.05648 0.00026 0.00000 -0.01984 -0.01970 -0.07618 D90 1.53120 -0.00116 0.00000 -0.08060 -0.07958 1.45161 D91 0.95812 0.00057 0.00000 -0.04520 -0.04538 0.91274 D92 -0.67293 -0.00047 0.00000 -0.07863 -0.07688 -0.74982 D93 -1.24601 0.00125 0.00000 -0.04324 -0.04268 -1.28869 D94 -2.70206 -0.00042 0.00000 -0.07182 -0.07034 -2.77240 D95 3.00805 0.00130 0.00000 -0.03642 -0.03613 2.97191 D96 -0.00622 0.00020 0.00000 -0.03269 -0.03299 -0.03921 D97 2.96821 0.00005 0.00000 -0.02609 -0.02620 2.94200 D98 -2.98954 0.00030 0.00000 -0.02161 -0.02189 -3.01143 D99 -0.01511 0.00015 0.00000 -0.01501 -0.01510 -0.03022 Item Value Threshold Converged? Maximum Force 0.011990 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.218116 0.001800 NO RMS Displacement 0.041625 0.001200 NO Predicted change in Energy=-2.129515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969352 5.325391 0.509674 2 6 0 -3.042257 3.908503 0.903807 3 6 0 -4.270636 3.409343 0.448850 4 6 0 -4.965175 4.542084 -0.209903 5 8 0 -4.137762 5.674354 -0.180242 6 8 0 -6.046045 4.686729 -0.754596 7 8 0 -2.163548 6.223484 0.677055 8 6 0 -3.364812 3.117240 -2.153012 9 6 0 -3.872144 2.112052 -1.186103 10 6 0 -1.494744 3.170735 -0.481077 11 6 0 -2.006248 3.680699 -1.773175 12 1 0 -3.294360 2.620725 -3.160295 13 1 0 -4.108339 3.950320 -2.275379 14 1 0 -1.258749 3.389366 -2.564270 15 1 0 -2.038519 4.802223 -1.759466 16 6 0 -2.972014 1.304512 -0.496291 17 6 0 -1.758675 1.858340 -0.112696 18 1 0 -0.664180 3.731647 -0.027514 19 1 0 -4.907855 1.771474 -1.341317 20 1 0 -1.099222 1.329058 0.588053 21 1 0 -3.277593 0.316634 -0.127075 22 1 0 -2.446464 3.511197 1.724383 23 1 0 -4.858531 2.632763 0.943721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472490 0.000000 3 C 2.316955 1.401806 0.000000 4 C 2.261564 2.310711 1.483052 0.000000 5 O 1.401050 2.343826 2.354504 1.402686 0.000000 6 O 3.387079 3.518334 2.496413 1.218972 2.224146 7 O 1.218157 2.486500 3.522966 3.385693 2.221266 8 C 3.481697 3.174001 2.770474 2.892580 3.320860 9 C 3.743827 2.878137 2.124813 2.837735 3.711106 10 C 2.792597 2.203860 2.937221 3.741393 3.652965 11 C 2.973883 2.879486 3.184098 3.455583 3.324974 12 H 4.570505 4.270697 3.821120 3.897185 4.349333 13 H 3.308267 3.353431 2.782161 2.313124 2.713440 14 H 4.015406 3.934203 4.260369 4.539757 4.381036 15 H 2.507817 2.983160 3.434984 3.321766 2.767921 16 C 4.144809 2.957360 2.647645 3.812687 4.533693 17 C 3.724719 2.623744 3.005144 4.182532 4.497398 18 H 2.853491 2.560056 3.652031 4.380483 3.982865 19 H 4.451324 3.617724 2.508657 2.993269 4.144105 20 H 4.412959 3.244784 3.795369 5.089780 5.357667 21 H 5.058469 3.744279 3.298889 4.550739 5.426590 22 H 2.245046 1.089113 2.228219 3.338877 3.341756 23 H 3.317777 2.219900 1.092517 2.233322 3.321758 6 7 8 9 10 6 O 0.000000 7 O 4.414184 0.000000 8 C 3.407033 4.370477 0.000000 9 C 3.397206 4.826441 1.484150 0.000000 10 C 4.804933 3.332843 2.509060 2.696275 0.000000 11 C 4.285972 3.534703 1.519032 2.507364 1.480276 12 H 4.198515 5.383666 1.125215 2.118965 3.274040 13 H 2.570949 4.203136 1.123312 2.149777 3.264682 14 H 5.279798 4.399667 2.163026 3.218805 2.107887 15 H 4.133202 2.823517 2.180160 3.305744 2.142830 16 C 4.577748 5.121195 2.486965 1.392191 2.380198 17 C 5.176231 4.454448 2.885723 2.383973 1.388433 18 H 5.514100 2.992285 3.491225 3.775772 1.100082 19 H 3.184090 5.605840 2.202480 1.101264 3.787779 20 H 6.127619 5.009602 3.980443 3.383756 2.165929 21 H 5.211127 6.064536 3.457662 2.167616 3.383749 22 H 4.525947 2.921205 4.004092 3.530028 2.426054 23 H 2.917746 4.497479 3.472128 2.404216 3.692496 11 12 13 14 15 11 C 0.000000 12 H 2.169535 0.000000 13 H 2.178002 1.792613 0.000000 14 H 1.126703 2.256051 2.918611 0.000000 15 H 1.122072 2.880693 2.296968 1.803306 0.000000 16 C 2.865205 2.988852 3.384773 3.399769 3.834188 17 C 2.477797 3.496773 3.817657 2.933289 3.384762 18 H 2.202516 4.238669 4.118610 2.627889 2.456542 19 H 3.500138 2.575514 2.501813 4.174825 4.194446 20 H 3.453738 4.531793 4.911725 3.769278 4.296044 21 H 3.955111 3.809139 4.302212 4.411047 4.931583 22 H 3.529225 5.037057 4.353476 4.451747 3.737695 23 H 4.076176 4.392006 3.558279 5.082999 4.468360 16 17 18 19 20 16 C 0.000000 17 C 1.387826 0.000000 18 H 3.381839 2.171280 0.000000 19 H 2.163240 3.381478 4.855630 0.000000 20 H 2.164198 1.098210 2.518058 4.292306 0.000000 21 H 1.098000 2.164296 4.301414 2.499740 2.506334 22 H 3.174437 2.565121 2.508840 4.299256 2.805002 23 H 2.719712 3.365243 4.443358 2.442468 3.994816 21 22 23 21 H 0.000000 22 H 3.784693 0.000000 23 H 3.001737 2.683123 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396835 -1.150063 -0.230321 2 6 0 -0.292501 -0.703262 -1.095793 3 6 0 -0.300374 0.698522 -1.095646 4 6 0 -1.438143 1.111109 -0.238501 5 8 0 -2.058721 -0.030307 0.290251 6 8 0 -1.917616 2.180820 0.095739 7 8 0 -1.855827 -2.232923 0.086927 8 6 0 0.952907 0.859996 1.369864 9 6 0 1.376172 1.351208 0.034852 10 6 0 1.351556 -1.338063 0.227500 11 6 0 0.980111 -0.654288 1.486744 12 1 0 1.645928 1.305795 2.136085 13 1 0 -0.070394 1.248836 1.621831 14 1 0 1.746006 -0.944603 2.260425 15 1 0 -0.008836 -1.035415 1.855216 16 6 0 2.316301 0.631458 -0.697483 17 6 0 2.286564 -0.753672 -0.616296 18 1 0 1.129794 -2.414065 0.170745 19 1 0 1.247455 2.429746 -0.146725 20 1 0 2.876384 -1.367122 -1.310454 21 1 0 2.951541 1.134824 -1.438224 22 1 0 0.127202 -1.347761 -1.866921 23 1 0 -0.002299 1.331374 -1.934838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325056 0.8864473 0.6806471 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8881521165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.015277 -0.001417 -0.023065 Ang= -3.17 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) = -0.484719227074E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005095275 0.006345808 0.004410691 2 6 0.011443458 -0.007678641 0.001580557 3 6 -0.006578890 -0.008287932 0.005385360 4 6 -0.007342285 -0.000218892 -0.005346766 5 8 -0.004356071 0.007201600 -0.004115468 6 8 -0.005670056 0.000233972 -0.001628752 7 8 0.007335746 0.005957632 0.000220367 8 6 -0.000623141 0.002494815 -0.004675800 9 6 -0.006885406 -0.000610774 -0.001626297 10 6 0.002586455 0.003927650 0.005447331 11 6 0.000532570 0.003233242 -0.005157290 12 1 0.000635955 -0.000741918 -0.000476720 13 1 -0.000090611 0.000592871 -0.001509181 14 1 0.000610854 0.000750376 -0.000313237 15 1 -0.000813322 0.001455988 -0.000150590 16 6 -0.005407006 -0.007480787 0.000770132 17 6 0.008376437 -0.002923383 0.003731465 18 1 0.002294579 0.000025873 -0.000197703 19 1 -0.001300852 -0.000466288 -0.001221224 20 1 0.000823056 -0.000885049 0.000946741 21 1 -0.000468510 -0.001178110 0.000966219 22 1 0.000245868 0.000591442 0.003098948 23 1 -0.000444104 -0.002339493 -0.000138782 ------------------------------------------------------------------- Cartesian Forces: Max 0.011443458 RMS 0.003987339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014152888 RMS 0.002670404 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 --- -0.04927 -0.00798 0.01103 0.01200 0.01480 Eigenvalues --- 0.01859 0.01987 0.02115 0.02324 0.02505 Eigenvalues --- 0.02596 0.02961 0.03286 0.03584 0.03688 Eigenvalues --- 0.03758 0.04237 0.04548 0.05089 0.05222 Eigenvalues --- 0.05503 0.06603 0.06838 0.07104 0.07337 Eigenvalues --- 0.07742 0.08227 0.08642 0.08727 0.09892 Eigenvalues --- 0.10793 0.11288 0.12554 0.13930 0.15671 Eigenvalues --- 0.15846 0.17165 0.18396 0.19289 0.24140 Eigenvalues --- 0.25000 0.26853 0.27089 0.28468 0.30412 Eigenvalues --- 0.31299 0.31365 0.31444 0.32267 0.32514 Eigenvalues --- 0.32679 0.32776 0.33054 0.33154 0.34054 Eigenvalues --- 0.34080 0.34477 0.37426 0.39967 0.42784 Eigenvalues --- 0.45243 0.96238 0.966151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D19 D6 1 0.51807 0.48705 -0.15835 0.15542 -0.15518 D78 D35 D3 D80 D86 1 -0.14974 0.13914 -0.13875 -0.13861 0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00279 0.00316 -0.00143 -0.04927 2 R2 -0.02643 -0.00288 0.00218 -0.00798 3 R3 0.00101 0.00262 0.00131 0.01103 4 R4 0.17828 0.09131 -0.00053 0.01200 5 R5 0.06463 -0.13037 0.00040 0.01480 6 R6 -0.29588 0.51807 -0.00052 0.01859 7 R7 0.01263 -0.01226 0.00027 0.01987 8 R8 0.00888 0.01156 -0.00104 0.02115 9 R9 -0.35249 0.48705 0.00126 0.02324 10 R10 0.01190 -0.00942 0.00038 0.02505 11 R11 -0.00388 0.00478 -0.00102 0.02596 12 R12 0.00083 -0.00456 0.00103 0.02961 13 R13 0.33836 0.00769 -0.00158 0.03286 14 R14 0.02689 -0.02415 0.00000 0.03584 15 R15 0.00620 0.00443 0.00101 0.03688 16 R16 -0.00259 0.00074 -0.00008 0.03758 17 R17 -0.00109 0.00007 0.00034 0.04237 18 R18 0.05898 -0.11423 -0.00027 0.04548 19 R19 0.00700 -0.00459 -0.00087 0.05089 20 R20 0.01852 -0.03529 0.00080 0.05222 21 R21 0.05244 -0.12237 0.00139 0.05503 22 R22 0.00725 -0.00682 0.00135 0.06603 23 R23 -0.00243 -0.00162 0.00058 0.06838 24 R24 0.00816 0.00401 0.00000 0.07104 25 R25 -0.02711 0.09842 0.00050 0.07337 26 R26 -0.00229 0.00079 0.00027 0.07742 27 R27 -0.00233 0.00082 -0.00057 0.08227 28 A1 0.00819 -0.00892 -0.00022 0.08642 29 A2 0.00337 0.00343 0.00032 0.08727 30 A3 -0.05963 0.04106 0.00010 0.09892 31 A4 -0.01154 0.00503 -0.00074 0.10793 32 A5 -0.00519 -0.00591 -0.00021 0.11288 33 A6 -0.01337 0.02154 -0.00070 0.12554 34 A7 0.07178 -0.06408 0.00009 0.13930 35 A8 -0.01382 0.01559 0.00008 0.15671 36 A9 0.02125 -0.02630 0.00006 0.15846 37 A10 -0.04665 0.03079 0.00040 0.17165 38 A11 0.08178 -0.07061 -0.00067 0.18396 39 A12 -0.01050 0.01642 0.00123 0.19289 40 A13 -0.00290 0.00330 0.00149 0.24140 41 A14 -0.05130 0.04036 0.00109 0.25000 42 A15 0.06416 -0.04469 0.00349 0.26853 43 A16 -0.03305 0.02236 0.00318 0.27089 44 A17 0.09820 -0.09097 0.00585 0.28468 45 A18 -0.00223 -0.01217 0.00001 0.30412 46 A19 -0.00037 0.00772 0.00021 0.31299 47 A20 0.00264 0.00426 0.00033 0.31365 48 A21 0.01829 -0.01642 0.00052 0.31444 49 A22 -0.02033 -0.00969 0.00114 0.32267 50 A23 -0.01242 0.01776 -0.00414 0.32514 51 A24 0.00592 -0.00953 0.00007 0.32679 52 A25 -0.00399 -0.00280 0.00278 0.32776 53 A26 0.00073 -0.00580 0.00038 0.33054 54 A27 0.00542 0.00105 0.00234 0.33154 55 A28 0.00562 -0.00236 -0.00199 0.34054 56 A29 0.04712 -0.03985 0.00008 0.34080 57 A30 0.08515 -0.06566 0.01027 0.34477 58 A31 0.01675 -0.01478 0.00124 0.37426 59 A32 -0.04587 0.02599 -0.00700 0.39967 60 A33 -0.00325 0.00873 0.01316 0.42784 61 A34 -0.01305 0.01543 0.02626 0.45243 62 A35 0.04425 -0.04797 0.00253 0.96238 63 A36 0.07143 -0.06776 0.01162 0.96615 64 A37 0.04704 -0.03751 0.000001000.00000 65 A38 -0.04280 0.03531 0.000001000.00000 66 A39 -0.00516 0.00919 0.000001000.00000 67 A40 -0.00874 0.00883 0.000001000.00000 68 A41 -0.02117 0.02332 0.000001000.00000 69 A42 0.00533 -0.01341 0.000001000.00000 70 A43 0.01280 -0.01306 0.000001000.00000 71 A44 0.00434 -0.01845 0.000001000.00000 72 A45 0.00133 0.01426 0.000001000.00000 73 A46 -0.00173 0.00579 0.000001000.00000 74 A47 -0.07952 0.05765 0.000001000.00000 75 A48 -0.09908 0.07307 0.000001000.00000 76 A49 -0.01466 0.01680 0.000001000.00000 77 A50 -0.00658 0.00735 0.000001000.00000 78 A51 0.02467 -0.02218 0.000001000.00000 79 A52 -0.02220 0.02516 0.000001000.00000 80 A53 -0.00345 0.00394 0.000001000.00000 81 A54 0.02891 -0.02610 0.000001000.00000 82 D1 0.00393 0.02982 0.000001000.00000 83 D2 0.05070 -0.01748 0.000001000.00000 84 D3 0.19025 -0.13875 0.000001000.00000 85 D4 0.00434 0.01339 0.000001000.00000 86 D5 0.05111 -0.03391 0.000001000.00000 87 D6 0.19066 -0.15518 0.000001000.00000 88 D7 -0.06253 0.04692 0.000001000.00000 89 D8 0.12379 -0.12165 0.000001000.00000 90 D9 -0.00836 -0.02839 0.000001000.00000 91 D10 -0.00895 -0.01548 0.000001000.00000 92 D11 0.06572 -0.06083 0.000001000.00000 93 D12 0.06215 -0.05370 0.000001000.00000 94 D13 0.00220 -0.01891 0.000001000.00000 95 D14 0.06892 -0.06087 0.000001000.00000 96 D15 0.17077 -0.15835 0.000001000.00000 97 D16 -0.08117 0.05467 0.000001000.00000 98 D17 -0.01444 0.01272 0.000001000.00000 99 D18 0.08740 -0.08477 0.000001000.00000 100 D19 -0.18549 0.15542 0.000001000.00000 101 D20 -0.11876 0.11346 0.000001000.00000 102 D21 -0.01692 0.01598 0.000001000.00000 103 D22 -0.01155 -0.00249 0.000001000.00000 104 D23 0.00984 -0.01656 0.000001000.00000 105 D24 0.00573 -0.01377 0.000001000.00000 106 D25 0.00593 -0.00956 0.000001000.00000 107 D26 0.02732 -0.02363 0.000001000.00000 108 D27 0.02320 -0.02084 0.000001000.00000 109 D28 -0.01005 -0.00740 0.000001000.00000 110 D29 0.01134 -0.02147 0.000001000.00000 111 D30 0.00722 -0.01868 0.000001000.00000 112 D31 -0.00778 0.00212 0.000001000.00000 113 D32 -0.00351 -0.01893 0.000001000.00000 114 D33 -0.02716 0.01094 0.000001000.00000 115 D34 -0.02289 -0.01011 0.000001000.00000 116 D35 -0.17245 0.13914 0.000001000.00000 117 D36 -0.16818 0.11810 0.000001000.00000 118 D37 0.01954 -0.01501 0.000001000.00000 119 D38 0.00195 -0.01183 0.000001000.00000 120 D39 0.00862 -0.01182 0.000001000.00000 121 D40 0.03440 -0.01479 0.000001000.00000 122 D41 0.01680 -0.01162 0.000001000.00000 123 D42 0.02347 -0.01161 0.000001000.00000 124 D43 0.03524 -0.02196 0.000001000.00000 125 D44 0.01765 -0.01879 0.000001000.00000 126 D45 0.02431 -0.01878 0.000001000.00000 127 D46 0.00960 0.01714 0.000001000.00000 128 D47 -0.03910 0.04736 0.000001000.00000 129 D48 0.00625 0.03369 0.000001000.00000 130 D49 -0.04245 0.06392 0.000001000.00000 131 D50 -0.03931 -0.00052 0.000001000.00000 132 D51 0.00773 0.00735 0.000001000.00000 133 D52 -0.10930 0.10229 0.000001000.00000 134 D53 0.05116 -0.02850 0.000001000.00000 135 D54 0.00489 0.00469 0.000001000.00000 136 D55 -0.11214 0.09962 0.000001000.00000 137 D56 0.04832 -0.03117 0.000001000.00000 138 D57 0.01278 -0.00492 0.000001000.00000 139 D58 -0.10425 0.09002 0.000001000.00000 140 D59 0.05621 -0.04077 0.000001000.00000 141 D60 -0.03259 0.02859 0.000001000.00000 142 D61 -0.03684 0.01083 0.000001000.00000 143 D62 -0.02855 0.00257 0.000001000.00000 144 D63 -0.03247 0.03311 0.000001000.00000 145 D64 -0.03673 0.01535 0.000001000.00000 146 D65 -0.02844 0.00709 0.000001000.00000 147 D66 -0.04275 0.03871 0.000001000.00000 148 D67 -0.04701 0.02095 0.000001000.00000 149 D68 -0.03872 0.01269 0.000001000.00000 150 D69 0.04209 -0.04523 0.000001000.00000 151 D70 0.06726 -0.03429 0.000001000.00000 152 D71 0.13847 -0.12584 0.000001000.00000 153 D72 0.16365 -0.11491 0.000001000.00000 154 D73 -0.02632 0.00858 0.000001000.00000 155 D74 -0.00115 0.01951 0.000001000.00000 156 D75 0.06520 -0.05082 0.000001000.00000 157 D76 0.06848 -0.03567 0.000001000.00000 158 D77 0.06744 -0.03968 0.000001000.00000 159 D78 0.16424 -0.14974 0.000001000.00000 160 D79 0.16752 -0.13459 0.000001000.00000 161 D80 0.16648 -0.13861 0.000001000.00000 162 D81 -0.01203 0.01620 0.000001000.00000 163 D82 -0.00875 0.03135 0.000001000.00000 164 D83 -0.00979 0.02734 0.000001000.00000 165 D84 -0.06087 0.04791 0.000001000.00000 166 D85 -0.08634 0.02934 0.000001000.00000 167 D86 -0.14742 0.13774 0.000001000.00000 168 D87 -0.17289 0.11917 0.000001000.00000 169 D88 0.03694 -0.03650 0.000001000.00000 170 D89 0.01147 -0.05507 0.000001000.00000 171 D90 -0.02925 0.00940 0.000001000.00000 172 D91 0.02360 0.00530 0.000001000.00000 173 D92 -0.01220 -0.02157 0.000001000.00000 174 D93 0.04065 -0.02568 0.000001000.00000 175 D94 -0.01704 -0.01024 0.000001000.00000 176 D95 0.03581 -0.01435 0.000001000.00000 177 D96 -0.00828 -0.00019 0.000001000.00000 178 D97 0.01406 0.02124 0.000001000.00000 179 D98 -0.03030 -0.01411 0.000001000.00000 180 D99 -0.00797 0.00731 0.000001000.00000 RFO step: Lambda0=4.169063358D-05 Lambda=-8.82935002D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03772176 RMS(Int)= 0.00161557 Iteration 2 RMS(Cart)= 0.00149405 RMS(Int)= 0.00029196 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00029196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78260 0.01192 0.00000 0.03789 0.03780 2.82040 R2 2.64760 0.01098 0.00000 0.03608 0.03613 2.68373 R3 2.30198 0.00928 0.00000 0.01085 0.01085 2.31284 R4 4.73909 0.00025 0.00000 0.10432 0.10392 4.84301 R5 2.64903 0.01415 0.00000 0.03333 0.03316 2.68219 R6 4.16469 -0.00013 0.00000 0.05743 0.05755 4.22225 R7 2.05813 0.00225 0.00000 0.00528 0.00528 2.06341 R8 2.80256 0.01015 0.00000 0.03448 0.03442 2.83698 R9 4.01532 0.00244 0.00000 0.02000 0.01979 4.03511 R10 2.06456 0.00184 0.00000 0.00593 0.00593 2.07049 R11 2.65069 0.00960 0.00000 0.02194 0.02168 2.67238 R12 2.30352 0.00578 0.00000 0.00671 0.00671 2.31024 R13 5.23061 0.00186 0.00000 0.22569 0.22598 5.45659 R14 2.80464 0.00779 0.00000 0.02358 0.02374 2.82838 R15 2.87055 0.00526 0.00000 0.01432 0.01452 2.88507 R16 2.12635 0.00079 0.00000 0.00263 0.00263 2.12898 R17 2.12275 0.00066 0.00000 0.00200 0.00200 2.12475 R18 2.63086 0.00759 0.00000 0.01680 0.01689 2.64775 R19 2.08109 0.00154 0.00000 0.00494 0.00494 2.08603 R20 2.79732 0.00868 0.00000 0.02251 0.02230 2.81962 R21 2.62376 0.00779 0.00000 0.01580 0.01589 2.63965 R22 2.07885 0.00166 0.00000 0.00395 0.00395 2.08281 R23 2.12916 0.00043 0.00000 0.00285 0.00285 2.13202 R24 2.12041 0.00270 0.00000 0.00604 0.00638 2.12679 R25 2.62261 0.01082 0.00000 0.02875 0.02895 2.65156 R26 2.07492 0.00152 0.00000 0.00449 0.00449 2.07941 R27 2.07532 0.00152 0.00000 0.00434 0.00434 2.07966 A1 1.90729 -0.00213 0.00000 -0.01012 -0.01012 1.89717 A2 2.35377 0.00041 0.00000 0.00422 0.00405 2.35782 A3 1.63066 -0.00049 0.00000 0.01160 0.01096 1.64162 A4 2.02160 0.00175 0.00000 0.00631 0.00640 2.02800 A5 1.60340 0.00060 0.00000 -0.05900 -0.05836 1.54505 A6 1.87460 -0.00016 0.00000 0.00063 0.00047 1.87507 A7 1.69024 -0.00049 0.00000 -0.00382 -0.00403 1.68621 A8 2.12422 -0.00026 0.00000 0.00059 0.00069 2.12492 A9 1.86728 0.00057 0.00000 0.00704 0.00689 1.87418 A10 2.20681 0.00030 0.00000 0.00644 0.00639 2.21320 A11 1.53800 0.00013 0.00000 -0.02005 -0.01986 1.51814 A12 1.85726 0.00050 0.00000 0.00346 0.00361 1.86087 A13 1.87842 -0.00038 0.00000 -0.00771 -0.00829 1.87013 A14 2.18663 0.00040 0.00000 0.00313 0.00314 2.18976 A15 1.78480 -0.00115 0.00000 -0.02198 -0.02225 1.76255 A16 2.08531 -0.00026 0.00000 -0.00037 -0.00044 2.08487 A17 1.58627 0.00027 0.00000 0.01576 0.01621 1.60247 A18 1.90805 -0.00130 0.00000 -0.00650 -0.00675 1.90130 A19 2.35234 -0.00019 0.00000 -0.00187 -0.00213 2.35021 A20 2.02274 0.00149 0.00000 0.00879 0.00851 2.03125 A21 1.87684 0.00310 0.00000 0.01215 0.01225 1.88909 A22 1.75277 0.00099 0.00000 0.03749 0.03638 1.78915 A23 1.97582 0.00066 0.00000 0.00383 0.00323 1.97905 A24 1.88152 -0.00012 0.00000 0.00116 0.00147 1.88300 A25 1.92517 0.00029 0.00000 0.00391 0.00396 1.92912 A26 1.90872 -0.00024 0.00000 -0.00005 -0.00004 1.90868 A27 1.92211 -0.00058 0.00000 -0.00255 -0.00223 1.91987 A28 1.84541 -0.00005 0.00000 -0.00700 -0.00710 1.83831 A29 1.72328 -0.00037 0.00000 0.00017 -0.00026 1.72302 A30 1.66508 -0.00025 0.00000 -0.00402 -0.00376 1.66132 A31 1.69198 0.00068 0.00000 0.01026 0.01029 1.70227 A32 2.08822 0.00000 0.00000 0.00435 0.00419 2.09241 A33 2.02542 0.00023 0.00000 -0.00567 -0.00548 2.01994 A34 2.09269 -0.00025 0.00000 -0.00124 -0.00122 2.09147 A35 1.76251 -0.00060 0.00000 0.00126 0.00054 1.76305 A36 1.58702 0.00052 0.00000 -0.00193 -0.00172 1.58530 A37 1.67134 0.00035 0.00000 -0.00600 -0.00565 1.66569 A38 2.08466 0.00003 0.00000 -0.00507 -0.00499 2.07967 A39 2.03210 0.00003 0.00000 0.00425 0.00415 2.03626 A40 2.11307 -0.00016 0.00000 0.00315 0.00320 2.11627 A41 1.98179 0.00076 0.00000 -0.00090 -0.00143 1.98036 A42 1.89850 -0.00026 0.00000 -0.00584 -0.00608 1.89243 A43 1.92632 -0.00015 0.00000 0.00922 0.01027 1.93659 A44 1.86978 -0.00042 0.00000 -0.00588 -0.00540 1.86438 A45 1.92156 0.00005 0.00000 0.00205 0.00129 1.92285 A46 1.86095 -0.00004 0.00000 0.00082 0.00074 1.86170 A47 1.80312 0.00139 0.00000 -0.03715 -0.03813 1.76499 A48 1.92167 0.00077 0.00000 -0.07421 -0.07376 1.84791 A49 2.06093 -0.00011 0.00000 0.00161 0.00146 2.06239 A50 2.10429 0.00023 0.00000 -0.00073 -0.00069 2.10361 A51 2.10530 -0.00006 0.00000 -0.00217 -0.00210 2.10319 A52 2.06016 -0.00102 0.00000 -0.00170 -0.00183 2.05833 A53 2.10680 0.00061 0.00000 0.00212 0.00218 2.10899 A54 2.10484 0.00040 0.00000 -0.00138 -0.00132 2.10352 D1 -0.00464 -0.00051 0.00000 0.01325 0.01310 0.00845 D2 1.91946 -0.00013 0.00000 0.01953 0.01910 1.93856 D3 -2.75760 -0.00031 0.00000 -0.00649 -0.00681 -2.76440 D4 3.09933 0.00067 0.00000 0.02775 0.02802 3.12735 D5 -1.25975 0.00105 0.00000 0.03404 0.03402 -1.22573 D6 0.34638 0.00087 0.00000 0.00801 0.00812 0.35449 D7 -1.50714 0.00110 0.00000 -0.04367 -0.04328 -1.55042 D8 2.02309 0.00130 0.00000 -0.06341 -0.06318 1.95991 D9 0.02565 0.00027 0.00000 -0.00338 -0.00321 0.02244 D10 -3.08632 -0.00065 0.00000 -0.01483 -0.01498 -3.10130 D11 0.03333 -0.00070 0.00000 0.07136 0.07097 0.10430 D12 2.39218 -0.00027 0.00000 0.06990 0.07020 2.46238 D13 -0.01705 0.00056 0.00000 -0.01678 -0.01680 -0.03385 D14 1.88570 -0.00069 0.00000 -0.04337 -0.04378 1.84192 D15 -2.57947 -0.00043 0.00000 -0.02713 -0.02743 -2.60690 D16 -1.81617 0.00094 0.00000 -0.01553 -0.01518 -1.83136 D17 0.08657 -0.00030 0.00000 -0.04212 -0.04217 0.04441 D18 1.90459 -0.00005 0.00000 -0.02588 -0.02581 1.87877 D19 2.71224 0.00017 0.00000 0.00238 0.00267 2.71491 D20 -1.66820 -0.00107 0.00000 -0.02421 -0.02432 -1.69252 D21 0.14982 -0.00081 0.00000 -0.00797 -0.00796 0.14185 D22 -0.94523 0.00002 0.00000 0.02684 0.02733 -0.91790 D23 -3.04418 -0.00005 0.00000 0.03234 0.03279 -3.01139 D24 1.12088 0.00001 0.00000 0.02990 0.03022 1.15110 D25 0.98496 -0.00020 0.00000 0.02782 0.02799 1.01295 D26 -1.11399 -0.00027 0.00000 0.03332 0.03345 -1.08054 D27 3.05107 -0.00021 0.00000 0.03087 0.03088 3.08195 D28 -3.06959 0.00028 0.00000 0.02881 0.02895 -3.04064 D29 1.11464 0.00021 0.00000 0.03431 0.03441 1.14905 D30 -1.00348 0.00028 0.00000 0.03186 0.03184 -0.97164 D31 0.03352 -0.00046 0.00000 0.01517 0.01521 0.04873 D32 -3.12013 -0.00027 0.00000 0.06128 0.06093 -3.05919 D33 -1.93470 0.00026 0.00000 0.03146 0.03208 -1.90261 D34 1.19484 0.00044 0.00000 0.07758 0.07781 1.27264 D35 2.63618 0.00071 0.00000 0.02609 0.02638 2.66256 D36 -0.51747 0.00089 0.00000 0.07220 0.07210 -0.44537 D37 -1.16106 0.00099 0.00000 0.03477 0.03487 -1.12619 D38 0.95334 0.00086 0.00000 0.03834 0.03825 0.99159 D39 3.06626 0.00067 0.00000 0.03815 0.03814 3.10439 D40 0.79139 0.00092 0.00000 0.02637 0.02668 0.81807 D41 2.90578 0.00078 0.00000 0.02995 0.03006 2.93584 D42 -1.26448 0.00059 0.00000 0.02976 0.02994 -1.23454 D43 2.89391 0.00055 0.00000 0.02690 0.02702 2.92092 D44 -1.27488 0.00041 0.00000 0.03048 0.03040 -1.24449 D45 0.83804 0.00023 0.00000 0.03029 0.03028 0.86832 D46 -0.03638 0.00007 0.00000 -0.00714 -0.00724 -0.04363 D47 1.12246 -0.00038 0.00000 -0.03373 -0.03406 1.08840 D48 3.11472 -0.00007 0.00000 -0.04346 -0.04349 3.07123 D49 -2.00962 -0.00052 0.00000 -0.07006 -0.07030 -2.07992 D50 -0.39538 -0.00012 0.00000 0.05157 0.05105 -0.34433 D51 1.22138 -0.00073 0.00000 0.04648 0.04670 1.26809 D52 -0.54777 -0.00021 0.00000 0.04995 0.05018 -0.49759 D53 3.00503 -0.00009 0.00000 0.05682 0.05688 3.06190 D54 -2.94821 -0.00070 0.00000 0.04965 0.04974 -2.89847 D55 1.56582 -0.00018 0.00000 0.05312 0.05322 1.61904 D56 -1.16457 -0.00006 0.00000 0.05999 0.05992 -1.10465 D57 -0.94121 -0.00068 0.00000 0.04403 0.04420 -0.89701 D58 -2.71037 -0.00016 0.00000 0.04750 0.04769 -2.66268 D59 0.84243 -0.00004 0.00000 0.05436 0.05438 0.89681 D60 -0.05444 0.00055 0.00000 -0.06031 -0.06040 -0.11484 D61 2.02560 0.00032 0.00000 -0.07232 -0.07222 1.95339 D62 -2.22162 0.00004 0.00000 -0.06953 -0.06909 -2.29071 D63 -2.15261 0.00044 0.00000 -0.06427 -0.06437 -2.21699 D64 -0.07256 0.00021 0.00000 -0.07628 -0.07619 -0.14876 D65 1.96340 -0.00007 0.00000 -0.07349 -0.07307 1.89033 D66 2.10982 0.00097 0.00000 -0.05434 -0.05454 2.05528 D67 -2.09332 0.00074 0.00000 -0.06635 -0.06636 -2.15968 D68 -0.05735 0.00046 0.00000 -0.06356 -0.06324 -0.12059 D69 -1.17742 -0.00011 0.00000 -0.01075 -0.01054 -1.18796 D70 1.79490 0.00025 0.00000 -0.01950 -0.01932 1.77557 D71 0.62481 -0.00070 0.00000 -0.01198 -0.01218 0.61263 D72 -2.68606 -0.00034 0.00000 -0.02073 -0.02096 -2.70702 D73 -2.94392 -0.00071 0.00000 -0.02009 -0.02008 -2.96400 D74 0.02840 -0.00035 0.00000 -0.02883 -0.02886 -0.00046 D75 -1.08168 -0.00057 0.00000 0.04402 0.04398 -1.03771 D76 3.10510 -0.00042 0.00000 0.05588 0.05605 -3.12204 D77 1.08807 -0.00017 0.00000 0.05710 0.05749 1.14556 D78 0.61801 -0.00030 0.00000 0.04112 0.04093 0.65893 D79 -1.47840 -0.00015 0.00000 0.05298 0.05300 -1.42540 D80 2.78776 0.00010 0.00000 0.05421 0.05444 2.84220 D81 -2.86474 -0.00066 0.00000 0.04898 0.04896 -2.81577 D82 1.32205 -0.00051 0.00000 0.06084 0.06104 1.38308 D83 -0.69498 -0.00026 0.00000 0.06206 0.06247 -0.63251 D84 1.20672 -0.00016 0.00000 -0.00142 -0.00182 1.20491 D85 -1.77430 -0.00010 0.00000 0.00541 0.00499 -1.76931 D86 -0.59408 0.00023 0.00000 -0.00100 -0.00071 -0.59479 D87 2.70808 0.00028 0.00000 0.00584 0.00610 2.71418 D88 2.90485 0.00056 0.00000 -0.00934 -0.00921 2.89564 D89 -0.07618 0.00061 0.00000 -0.00250 -0.00240 -0.07858 D90 1.45161 0.00196 0.00000 -0.05422 -0.05421 1.39740 D91 0.91274 -0.00068 0.00000 -0.03776 -0.03740 0.87534 D92 -0.74982 0.00106 0.00000 -0.06123 -0.06083 -0.81065 D93 -1.28869 -0.00158 0.00000 -0.04477 -0.04401 -1.33270 D94 -2.77240 0.00155 0.00000 -0.05578 -0.05552 -2.82793 D95 2.97191 -0.00108 0.00000 -0.03932 -0.03871 2.93320 D96 -0.03921 0.00062 0.00000 -0.01314 -0.01323 -0.05244 D97 2.94200 0.00058 0.00000 -0.01963 -0.01968 2.92232 D98 -3.01143 0.00023 0.00000 -0.00453 -0.00459 -3.01602 D99 -0.03022 0.00019 0.00000 -0.01102 -0.01104 -0.04126 Item Value Threshold Converged? Maximum Force 0.014153 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.193581 0.001800 NO RMS Displacement 0.038451 0.001200 NO Predicted change in Energy=-3.600941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985277 5.344843 0.478463 2 6 0 -3.045911 3.918557 0.913845 3 6 0 -4.287057 3.391198 0.471114 4 6 0 -5.016855 4.517671 -0.201383 5 8 0 -4.187353 5.662982 -0.207594 6 8 0 -6.129613 4.650195 -0.690028 7 8 0 -2.174488 6.253864 0.597778 8 6 0 -3.355203 3.156156 -2.145225 9 6 0 -3.873357 2.121965 -1.195425 10 6 0 -1.465821 3.159288 -0.471434 11 6 0 -1.964884 3.671198 -1.781081 12 1 0 -3.326018 2.697621 -3.173881 13 1 0 -4.075527 4.015937 -2.223405 14 1 0 -1.236868 3.319481 -2.567945 15 1 0 -1.936080 4.796196 -1.794459 16 6 0 -2.976376 1.295611 -0.505693 17 6 0 -1.747928 1.841593 -0.103660 18 1 0 -0.639382 3.719000 -0.003983 19 1 0 -4.907039 1.779674 -1.376760 20 1 0 -1.104744 1.305168 0.610257 21 1 0 -3.293859 0.306764 -0.142086 22 1 0 -2.429060 3.540791 1.731803 23 1 0 -4.858526 2.603117 0.973916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492491 0.000000 3 C 2.347640 1.419352 0.000000 4 C 2.296457 2.342498 1.501266 0.000000 5 O 1.420166 2.367179 2.373096 1.414160 0.000000 6 O 3.425603 3.552031 2.515618 1.222524 2.242957 7 O 1.223901 2.512556 3.560035 3.425212 2.247085 8 C 3.436705 3.167780 2.787262 2.897125 3.275830 9 C 3.738654 2.891614 2.135288 2.834628 3.689607 10 C 2.826252 2.234317 2.983547 3.811559 3.707402 11 C 2.991292 2.914178 3.247040 3.539279 3.373786 12 H 4.523661 4.275354 3.832837 3.873921 4.281836 13 H 3.202301 3.303322 2.774073 2.286134 2.605524 14 H 4.054581 3.969180 4.306353 4.617854 4.446191 15 H 2.562811 3.055632 3.554425 3.479460 2.887505 16 C 4.167125 2.983248 2.657730 3.825943 4.541945 17 C 3.760673 2.652141 3.029657 4.225734 4.534822 18 H 2.894710 2.583334 3.693062 4.454112 4.050756 19 H 4.454824 3.644926 2.529037 2.981643 4.118856 20 H 4.457887 3.269571 3.807624 5.126749 5.400176 21 H 5.085523 3.771142 3.297907 4.550162 5.430625 22 H 2.266019 1.091910 2.250304 3.374639 3.369948 23 H 3.357320 2.240438 1.095654 2.252091 3.348016 6 7 8 9 10 6 O 0.000000 7 O 4.457938 0.000000 8 C 3.470894 4.302784 0.000000 9 C 3.426086 4.813971 1.496715 0.000000 10 C 4.901178 3.349899 2.524154 2.719638 0.000000 11 C 4.415178 3.517537 1.526714 2.526931 1.492076 12 H 4.224005 5.310207 1.126605 2.131958 3.313109 13 H 2.640605 4.072019 1.124368 2.164427 3.257886 14 H 5.407062 4.417186 2.166266 3.204517 2.115051 15 H 4.338986 2.811482 2.196970 3.356098 2.156620 16 C 4.607615 5.142465 2.508626 1.401131 2.399218 17 C 5.237484 4.487995 2.911941 2.405828 1.396840 18 H 5.610741 3.023938 3.503911 3.798506 1.102174 19 H 3.194711 5.602143 2.212112 1.103877 3.816403 20 H 6.174889 5.063013 4.010412 3.404829 2.176739 21 H 5.216045 6.096588 3.483585 2.177222 3.403981 22 H 4.559620 2.951539 4.004627 3.559175 2.434672 23 H 2.928293 4.546811 3.506405 2.430659 3.729452 11 12 13 14 15 11 C 0.000000 12 H 2.177253 0.000000 13 H 2.183876 1.789728 0.000000 14 H 1.128214 2.262392 2.943084 0.000000 15 H 1.125446 2.870322 2.317333 1.807724 0.000000 16 C 2.879782 3.034322 3.399830 3.372658 3.872626 17 C 2.491639 3.556601 3.826070 2.918567 3.409382 18 H 2.217502 4.278958 4.101354 2.662800 2.459183 19 H 3.521025 2.563571 2.531619 4.154526 4.254465 20 H 3.472238 4.603551 4.919702 3.765087 4.319844 21 H 3.971384 3.861219 4.324449 4.380921 4.972816 22 H 3.545817 5.057787 4.310487 4.467453 3.775394 23 H 4.135694 4.422865 3.582180 5.116088 4.584123 16 17 18 19 20 16 C 0.000000 17 C 1.403144 0.000000 18 H 3.403831 2.182536 0.000000 19 H 2.172679 3.406553 4.884506 0.000000 20 H 2.179092 1.100507 2.533858 4.316346 0.000000 21 H 1.100374 2.178780 4.325353 2.509230 2.520924 22 H 3.216642 2.592323 2.499532 4.347997 2.830140 23 H 2.727876 3.378891 4.472433 2.491202 3.988458 21 22 23 21 H 0.000000 22 H 3.836440 0.000000 23 H 2.994475 2.712182 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352053 -1.203242 -0.250907 2 6 0 -0.267499 -0.681578 -1.133594 3 6 0 -0.330656 0.735774 -1.092558 4 6 0 -1.495561 1.088424 -0.213675 5 8 0 -2.059774 -0.102170 0.300132 6 8 0 -2.044979 2.132404 0.106967 7 8 0 -1.752267 -2.315721 0.065564 8 6 0 0.883443 0.805964 1.415403 9 6 0 1.302849 1.404317 0.109177 10 6 0 1.442109 -1.311281 0.159808 11 6 0 1.046548 -0.711124 1.467337 12 1 0 1.506494 1.276582 2.227539 13 1 0 -0.178548 1.086997 1.654984 14 1 0 1.867713 -0.956630 2.201014 15 1 0 0.111037 -1.203608 1.853225 16 6 0 2.291416 0.777205 -0.660648 17 6 0 2.341351 -0.625050 -0.659712 18 1 0 1.270566 -2.393423 0.040101 19 1 0 1.128004 2.488842 0.000643 20 1 0 2.955652 -1.162950 -1.397555 21 1 0 2.895920 1.357157 -1.374129 22 1 0 0.177339 -1.294082 -1.920502 23 1 0 -0.049694 1.408562 -1.910406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106175 0.8749325 0.6708865 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4644723037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 -0.017409 0.000067 -0.022011 Ang= -3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482424740779E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005494575 -0.002092245 0.000356932 2 6 -0.008314357 0.001798572 -0.011151645 3 6 0.007537105 0.011954754 0.005142154 4 6 0.004817056 0.000665556 0.005016943 5 8 0.003406607 -0.006009481 0.003959665 6 8 0.006659352 -0.000640265 0.001774675 7 8 -0.006557083 -0.007126536 -0.002159790 8 6 0.001580736 -0.001413248 0.002469429 9 6 0.005966042 -0.002088075 -0.001572478 10 6 -0.004870198 -0.005767864 0.000836995 11 6 -0.000907789 -0.002123643 0.002100570 12 1 0.001115261 -0.000778764 0.001267536 13 1 0.000642325 -0.000540440 -0.000634847 14 1 -0.000077350 0.001263696 0.000796969 15 1 -0.002030605 -0.001882007 0.000483028 16 6 -0.000374824 0.007217730 -0.001148991 17 6 -0.003804807 0.004847961 -0.003426431 18 1 0.000314225 -0.001338002 -0.001440062 19 1 0.000964075 0.000782194 -0.000028742 20 1 -0.000828017 0.000273369 -0.000878996 21 1 0.000474159 0.001093617 0.000014291 22 1 -0.002035918 0.001698229 0.000192649 23 1 0.001818581 0.000204890 -0.001969855 ------------------------------------------------------------------- Cartesian Forces: Max 0.011954754 RMS 0.003763552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015145855 RMS 0.002469868 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 --- -0.05091 -0.00771 0.01104 0.01203 0.01480 Eigenvalues --- 0.01873 0.01988 0.02111 0.02334 0.02496 Eigenvalues --- 0.02649 0.02943 0.03274 0.03636 0.03700 Eigenvalues --- 0.03771 0.04211 0.04542 0.05082 0.05183 Eigenvalues --- 0.05509 0.06592 0.06887 0.07086 0.07323 Eigenvalues --- 0.07792 0.08262 0.08685 0.08759 0.09900 Eigenvalues --- 0.10805 0.11340 0.12486 0.13931 0.15640 Eigenvalues --- 0.15831 0.17144 0.18466 0.19341 0.24130 Eigenvalues --- 0.24987 0.26903 0.27247 0.28642 0.30472 Eigenvalues --- 0.31299 0.31366 0.31446 0.32398 0.32620 Eigenvalues --- 0.32679 0.32823 0.33054 0.33174 0.34059 Eigenvalues --- 0.34080 0.34776 0.37504 0.40120 0.43255 Eigenvalues --- 0.48742 0.96252 0.971981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D19 D6 1 0.52460 0.48122 -0.16386 0.15055 -0.14884 D35 D8 D36 D3 R5 1 0.14537 -0.14061 0.13693 -0.13566 -0.13459 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00146 -0.00060 0.00364 -0.05091 2 R2 -0.03024 -0.00644 0.00103 -0.00771 3 R3 -0.00037 0.00074 0.00069 0.01104 4 R4 0.16003 0.12889 -0.00117 0.01203 5 R5 0.06214 -0.13459 0.00098 0.01480 6 R6 -0.31339 0.52460 -0.00045 0.01873 7 R7 0.01246 -0.01294 0.00018 0.01988 8 R8 0.00441 0.00881 0.00167 0.02111 9 R9 -0.36060 0.48122 0.00050 0.02334 10 R10 0.01158 -0.00990 0.00055 0.02496 11 R11 -0.00717 0.00108 -0.00199 0.02649 12 R12 -0.00003 -0.00596 0.00056 0.02943 13 R13 0.30719 0.08608 -0.00104 0.03274 14 R14 0.02664 -0.02544 0.00051 0.03636 15 R15 0.00465 0.00150 -0.00025 0.03700 16 R16 -0.00301 0.00040 0.00062 0.03771 17 R17 -0.00139 -0.00038 0.00064 0.04211 18 R18 0.05844 -0.11558 -0.00043 0.04542 19 R19 0.00662 -0.00468 -0.00096 0.05082 20 R20 0.01492 -0.03617 0.00058 0.05183 21 R21 0.05190 -0.12414 0.00182 0.05509 22 R22 0.00703 -0.00719 0.00089 0.06592 23 R23 -0.00294 -0.00179 0.00107 0.06887 24 R24 0.00850 0.00231 0.00059 0.07086 25 R25 -0.03087 0.09583 -0.00002 0.07323 26 R26 -0.00293 0.00044 0.00050 0.07792 27 R27 -0.00296 0.00039 -0.00061 0.08262 28 A1 0.00872 -0.00775 -0.00078 0.08685 29 A2 0.00242 0.00453 0.00019 0.08759 30 A3 -0.06562 0.04671 -0.00001 0.09900 31 A4 -0.01115 0.00300 -0.00112 0.10805 32 A5 0.00531 -0.02764 -0.00115 0.11340 33 A6 -0.01419 0.02123 -0.00045 0.12486 34 A7 0.07408 -0.06216 0.00009 0.13931 35 A8 -0.01098 0.01375 0.00012 0.15640 36 A9 0.02006 -0.02275 0.00070 0.15831 37 A10 -0.04724 0.02987 -0.00010 0.17144 38 A11 0.08591 -0.07590 -0.00094 0.18466 39 A12 -0.00965 0.01497 -0.00082 0.19341 40 A13 -0.00154 0.00094 -0.00020 0.24130 41 A14 -0.05298 0.04097 -0.00037 0.24987 42 A15 0.06626 -0.04743 -0.00201 0.26903 43 A16 -0.03221 0.02085 -0.00023 0.27247 44 A17 0.09851 -0.08529 -0.00433 0.28642 45 A18 -0.00260 -0.01043 0.00096 0.30472 46 A19 0.00043 0.00626 -0.00018 0.31299 47 A20 0.00221 0.00438 -0.00030 0.31366 48 A21 0.01826 -0.01819 -0.00063 0.31446 49 A22 -0.02778 0.00288 -0.00203 0.32398 50 A23 -0.01211 0.01640 0.00190 0.32620 51 A24 0.00593 -0.00842 -0.00008 0.32679 52 A25 -0.00536 -0.00063 0.00100 0.32823 53 A26 0.00045 -0.00565 0.00022 0.33054 54 A27 0.00555 0.00056 -0.00057 0.33174 55 A28 0.00702 -0.00408 0.00101 0.34059 56 A29 0.04734 -0.03778 0.00000 0.34080 57 A30 0.08510 -0.06612 -0.00608 0.34776 58 A31 0.01866 -0.01167 -0.00067 0.37504 59 A32 -0.04638 0.02623 0.00326 0.40120 60 A33 -0.00368 0.00797 0.00702 0.43255 61 A34 -0.01407 0.01486 -0.02713 0.48742 62 A35 0.04356 -0.04437 -0.00152 0.96252 63 A36 0.07382 -0.06870 -0.01370 0.97198 64 A37 0.04996 -0.03886 0.000001000.00000 65 A38 -0.04293 0.03322 0.000001000.00000 66 A39 -0.00536 0.00926 0.000001000.00000 67 A40 -0.00874 0.00924 0.000001000.00000 68 A41 -0.02233 0.02337 0.000001000.00000 69 A42 0.00611 -0.01504 0.000001000.00000 70 A43 0.01359 -0.01246 0.000001000.00000 71 A44 0.00583 -0.01930 0.000001000.00000 72 A45 -0.00024 0.01486 0.000001000.00000 73 A46 -0.00199 0.00674 0.000001000.00000 74 A47 -0.07175 0.03893 0.000001000.00000 75 A48 -0.08398 0.04378 0.000001000.00000 76 A49 -0.01459 0.01667 0.000001000.00000 77 A50 -0.00667 0.00743 0.000001000.00000 78 A51 0.02537 -0.02255 0.000001000.00000 79 A52 -0.02215 0.02428 0.000001000.00000 80 A53 -0.00378 0.00492 0.000001000.00000 81 A54 0.02978 -0.02640 0.000001000.00000 82 D1 0.00298 0.03383 0.000001000.00000 83 D2 0.04919 -0.00907 0.000001000.00000 84 D3 0.19535 -0.13566 0.000001000.00000 85 D4 0.00201 0.02065 0.000001000.00000 86 D5 0.04823 -0.02225 0.000001000.00000 87 D6 0.19438 -0.14884 0.000001000.00000 88 D7 -0.05623 0.02888 0.000001000.00000 89 D8 0.13614 -0.14061 0.000001000.00000 90 D9 -0.00902 -0.02802 0.000001000.00000 91 D10 -0.00841 -0.01771 0.000001000.00000 92 D11 0.05172 -0.03150 0.000001000.00000 93 D12 0.05226 -0.02740 0.000001000.00000 94 D13 0.00417 -0.02548 0.000001000.00000 95 D14 0.07398 -0.07216 0.000001000.00000 96 D15 0.17663 -0.16386 0.000001000.00000 97 D16 -0.08110 0.04474 0.000001000.00000 98 D17 -0.01129 -0.00194 0.000001000.00000 99 D18 0.09136 -0.09365 0.000001000.00000 100 D19 -0.19030 0.15055 0.000001000.00000 101 D20 -0.12048 0.10387 0.000001000.00000 102 D21 -0.01784 0.01216 0.000001000.00000 103 D22 -0.01479 0.00879 0.000001000.00000 104 D23 0.00648 -0.00360 0.000001000.00000 105 D24 0.00262 -0.00170 0.000001000.00000 106 D25 0.00281 0.00261 0.000001000.00000 107 D26 0.02408 -0.00978 0.000001000.00000 108 D27 0.02022 -0.00788 0.000001000.00000 109 D28 -0.01335 0.00340 0.000001000.00000 110 D29 0.00792 -0.00899 0.000001000.00000 111 D30 0.00406 -0.00709 0.000001000.00000 112 D31 -0.01009 0.00896 0.000001000.00000 113 D32 -0.01172 0.00052 0.000001000.00000 114 D33 -0.03168 0.02194 0.000001000.00000 115 D34 -0.03331 0.01351 0.000001000.00000 116 D35 -0.17884 0.14537 0.000001000.00000 117 D36 -0.18047 0.13693 0.000001000.00000 118 D37 0.01612 0.00008 0.000001000.00000 119 D38 -0.00227 0.00405 0.000001000.00000 120 D39 0.00455 0.00331 0.000001000.00000 121 D40 0.03202 -0.00252 0.000001000.00000 122 D41 0.01364 0.00146 0.000001000.00000 123 D42 0.02046 0.00071 0.000001000.00000 124 D43 0.03290 -0.00902 0.000001000.00000 125 D44 0.01451 -0.00504 0.000001000.00000 126 D45 0.02133 -0.00579 0.000001000.00000 127 D46 0.01123 0.01328 0.000001000.00000 128 D47 -0.03628 0.03371 0.000001000.00000 129 D48 0.01251 0.02008 0.000001000.00000 130 D49 -0.03500 0.04052 0.000001000.00000 131 D50 -0.04473 0.01730 0.000001000.00000 132 D51 -0.00083 0.02265 0.000001000.00000 133 D52 -0.11829 0.11716 0.000001000.00000 134 D53 0.04454 -0.00854 0.000001000.00000 135 D54 -0.00385 0.02010 0.000001000.00000 136 D55 -0.12131 0.11462 0.000001000.00000 137 D56 0.04152 -0.01108 0.000001000.00000 138 D57 0.00501 0.01019 0.000001000.00000 139 D58 -0.11245 0.10471 0.000001000.00000 140 D59 0.05038 -0.02099 0.000001000.00000 141 D60 -0.02256 0.00544 0.000001000.00000 142 D61 -0.02487 -0.01450 0.000001000.00000 143 D62 -0.01592 -0.02239 0.000001000.00000 144 D63 -0.02242 0.00932 0.000001000.00000 145 D64 -0.02473 -0.01062 0.000001000.00000 146 D65 -0.01578 -0.01851 0.000001000.00000 147 D66 -0.03423 0.01712 0.000001000.00000 148 D67 -0.03654 -0.00281 0.000001000.00000 149 D68 -0.02759 -0.01071 0.000001000.00000 150 D69 0.04417 -0.04750 0.000001000.00000 151 D70 0.07265 -0.04005 0.000001000.00000 152 D71 0.14131 -0.12636 0.000001000.00000 153 D72 0.16979 -0.11892 0.000001000.00000 154 D73 -0.02617 0.00301 0.000001000.00000 155 D74 0.00230 0.01045 0.000001000.00000 156 D75 0.05769 -0.03304 0.000001000.00000 157 D76 0.05943 -0.01530 0.000001000.00000 158 D77 0.05869 -0.02020 0.000001000.00000 159 D78 0.15860 -0.13100 0.000001000.00000 160 D79 0.16034 -0.11326 0.000001000.00000 161 D80 0.15960 -0.11816 0.000001000.00000 162 D81 -0.02276 0.03381 0.000001000.00000 163 D82 -0.02102 0.05154 0.000001000.00000 164 D83 -0.02176 0.04664 0.000001000.00000 165 D84 -0.06140 0.04717 0.000001000.00000 166 D85 -0.09008 0.03089 0.000001000.00000 167 D86 -0.14800 0.13316 0.000001000.00000 168 D87 -0.17668 0.11688 0.000001000.00000 169 D88 0.04169 -0.03972 0.000001000.00000 170 D89 0.01301 -0.05601 0.000001000.00000 171 D90 -0.01890 -0.01042 0.000001000.00000 172 D91 0.02740 -0.00402 0.000001000.00000 173 D92 0.00028 -0.04274 0.000001000.00000 174 D93 0.04658 -0.03635 0.000001000.00000 175 D94 -0.00538 -0.03123 0.000001000.00000 176 D95 0.04092 -0.02483 0.000001000.00000 177 D96 -0.00580 -0.00547 0.000001000.00000 178 D97 0.01945 0.01388 0.000001000.00000 179 D98 -0.03087 -0.01609 0.000001000.00000 180 D99 -0.00562 0.00326 0.000001000.00000 RFO step: Lambda0=2.589472043D-04 Lambda=-7.91415770D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.04364193 RMS(Int)= 0.00219358 Iteration 2 RMS(Cart)= 0.00201664 RMS(Int)= 0.00044619 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00044619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82040 -0.00923 0.00000 -0.03132 -0.03164 2.78876 R2 2.68373 -0.01014 0.00000 -0.02858 -0.02866 2.65507 R3 2.31284 -0.00985 0.00000 -0.01135 -0.01135 2.30149 R4 4.84301 0.00054 0.00000 0.08430 0.08562 4.92863 R5 2.68219 -0.01515 0.00000 -0.02350 -0.02366 2.65853 R6 4.22225 -0.00077 0.00000 -0.04460 -0.04478 4.17747 R7 2.06341 -0.00159 0.00000 -0.00349 -0.00349 2.05992 R8 2.83698 -0.00903 0.00000 -0.02810 -0.02805 2.80893 R9 4.03511 0.00146 0.00000 -0.04456 -0.04460 3.99051 R10 2.07049 -0.00200 0.00000 -0.00436 -0.00436 2.06613 R11 2.67238 -0.00929 0.00000 -0.02328 -0.02372 2.64865 R12 2.31024 -0.00684 0.00000 -0.00740 -0.00740 2.30284 R13 5.45659 -0.00111 0.00000 0.23672 0.23551 5.69210 R14 2.82838 -0.00565 0.00000 -0.00876 -0.00832 2.82006 R15 2.88507 -0.00570 0.00000 -0.01975 -0.01947 2.86560 R16 2.12898 -0.00081 0.00000 -0.00260 -0.00260 2.12637 R17 2.12475 -0.00078 0.00000 -0.00287 -0.00287 2.12188 R18 2.64775 -0.00831 0.00000 -0.00445 -0.00429 2.64347 R19 2.08603 -0.00114 0.00000 -0.00209 -0.00209 2.08393 R20 2.81962 -0.00518 0.00000 -0.00946 -0.01000 2.80962 R21 2.63965 -0.00846 0.00000 -0.00367 -0.00351 2.63613 R22 2.08281 -0.00105 0.00000 -0.00220 -0.00220 2.08061 R23 2.13202 -0.00100 0.00000 -0.00246 -0.00246 2.12956 R24 2.12679 -0.00234 0.00000 -0.00761 -0.00689 2.11990 R25 2.65156 -0.00675 0.00000 -0.02631 -0.02596 2.62559 R26 2.07941 -0.00111 0.00000 -0.00309 -0.00309 2.07632 R27 2.07966 -0.00119 0.00000 -0.00338 -0.00338 2.07627 A1 1.89717 0.00192 0.00000 0.01003 0.00998 1.90715 A2 2.35782 -0.00018 0.00000 0.00097 0.00073 2.35855 A3 1.64162 0.00003 0.00000 0.00066 -0.00085 1.64077 A4 2.02800 -0.00174 0.00000 -0.01095 -0.01066 2.01734 A5 1.54505 -0.00097 0.00000 -0.05880 -0.05775 1.48729 A6 1.87507 -0.00007 0.00000 -0.00301 -0.00352 1.87155 A7 1.68621 0.00087 0.00000 0.02031 0.02028 1.70649 A8 2.12492 -0.00003 0.00000 -0.00355 -0.00323 2.12169 A9 1.87418 0.00031 0.00000 0.01049 0.01012 1.88429 A10 2.21320 -0.00025 0.00000 -0.00276 -0.00275 2.21044 A11 1.51814 -0.00020 0.00000 -0.00546 -0.00533 1.51281 A12 1.86087 -0.00011 0.00000 -0.00489 -0.00457 1.85631 A13 1.87013 0.00027 0.00000 -0.00691 -0.00820 1.86193 A14 2.18976 0.00020 0.00000 0.00103 0.00104 2.19080 A15 1.76255 0.00032 0.00000 -0.00280 -0.00280 1.75975 A16 2.08487 -0.00004 0.00000 -0.00274 -0.00295 2.08192 A17 1.60247 -0.00060 0.00000 0.01945 0.02025 1.62272 A18 1.90130 0.00160 0.00000 0.00775 0.00687 1.90817 A19 2.35021 -0.00033 0.00000 -0.00396 -0.00352 2.34669 A20 2.03125 -0.00126 0.00000 -0.00367 -0.00323 2.02802 A21 1.88909 -0.00334 0.00000 -0.01178 -0.01139 1.87770 A22 1.78915 -0.00112 0.00000 0.03551 0.03361 1.82276 A23 1.97905 -0.00096 0.00000 -0.00437 -0.00478 1.97427 A24 1.88300 0.00029 0.00000 0.00301 0.00331 1.88630 A25 1.92912 0.00039 0.00000 0.00802 0.00795 1.93708 A26 1.90868 0.00010 0.00000 -0.00229 -0.00223 1.90645 A27 1.91987 0.00011 0.00000 -0.00238 -0.00218 1.91769 A28 1.83831 0.00015 0.00000 -0.00180 -0.00189 1.83643 A29 1.72302 0.00091 0.00000 0.01803 0.01754 1.74056 A30 1.66132 -0.00150 0.00000 -0.00778 -0.00771 1.65361 A31 1.70227 0.00045 0.00000 0.00738 0.00761 1.70988 A32 2.09241 0.00033 0.00000 0.00137 0.00124 2.09365 A33 2.01994 -0.00036 0.00000 -0.00620 -0.00621 2.01373 A34 2.09147 0.00011 0.00000 -0.00236 -0.00229 2.08918 A35 1.76305 0.00050 0.00000 0.01312 0.01257 1.77562 A36 1.58530 -0.00051 0.00000 0.00895 0.00892 1.59421 A37 1.66569 0.00037 0.00000 0.00160 0.00212 1.66781 A38 2.07967 0.00007 0.00000 -0.01052 -0.01054 2.06913 A39 2.03626 -0.00036 0.00000 0.00149 0.00120 2.03746 A40 2.11627 0.00018 0.00000 0.00102 0.00106 2.11732 A41 1.98036 -0.00010 0.00000 -0.00558 -0.00638 1.97398 A42 1.89243 0.00002 0.00000 -0.00365 -0.00355 1.88888 A43 1.93659 -0.00028 0.00000 0.00181 0.00261 1.93919 A44 1.86438 0.00017 0.00000 0.00210 0.00244 1.86682 A45 1.92285 -0.00004 0.00000 0.00292 0.00271 1.92556 A46 1.86170 0.00027 0.00000 0.00277 0.00255 1.86425 A47 1.76499 -0.00078 0.00000 -0.04921 -0.05044 1.71455 A48 1.84791 -0.00006 0.00000 -0.07754 -0.07698 1.77093 A49 2.06239 0.00070 0.00000 -0.00201 -0.00227 2.06012 A50 2.10361 0.00000 0.00000 0.00077 0.00084 2.10445 A51 2.10319 -0.00068 0.00000 -0.00124 -0.00117 2.10202 A52 2.05833 0.00009 0.00000 -0.00422 -0.00444 2.05389 A53 2.10899 0.00024 0.00000 0.00352 0.00363 2.11261 A54 2.10352 -0.00034 0.00000 -0.00002 0.00007 2.10360 D1 0.00845 -0.00002 0.00000 0.01496 0.01550 0.02395 D2 1.93856 0.00062 0.00000 0.03321 0.03328 1.97184 D3 -2.76440 0.00092 0.00000 0.03891 0.03909 -2.72531 D4 3.12735 -0.00017 0.00000 0.01839 0.01878 -3.13706 D5 -1.22573 0.00047 0.00000 0.03664 0.03656 -1.18916 D6 0.35449 0.00077 0.00000 0.04234 0.04237 0.39686 D7 -1.55042 -0.00154 0.00000 -0.06436 -0.06396 -1.61438 D8 1.95991 -0.00060 0.00000 -0.04041 -0.04037 1.91954 D9 0.02244 0.00010 0.00000 0.00868 0.00802 0.03046 D10 -3.10130 0.00021 0.00000 0.00586 0.00535 -3.09595 D11 0.10430 0.00036 0.00000 0.08037 0.07937 0.18367 D12 2.46238 0.00010 0.00000 0.07698 0.07751 2.53989 D13 -0.03385 -0.00006 0.00000 -0.03096 -0.03110 -0.06495 D14 1.84192 0.00036 0.00000 -0.03899 -0.03943 1.80248 D15 -2.60690 -0.00011 0.00000 -0.01826 -0.01869 -2.62559 D16 -1.83136 -0.00112 0.00000 -0.05665 -0.05650 -1.88785 D17 0.04441 -0.00070 0.00000 -0.06468 -0.06482 -0.02042 D18 1.87877 -0.00117 0.00000 -0.04395 -0.04408 1.83469 D19 2.71491 -0.00100 0.00000 -0.05670 -0.05639 2.65851 D20 -1.69252 -0.00057 0.00000 -0.06472 -0.06472 -1.75724 D21 0.14185 -0.00104 0.00000 -0.04400 -0.04398 0.09787 D22 -0.91790 0.00015 0.00000 0.03860 0.03919 -0.87871 D23 -3.01139 0.00013 0.00000 0.04563 0.04615 -2.96524 D24 1.15110 -0.00002 0.00000 0.04340 0.04380 1.19490 D25 1.01295 0.00048 0.00000 0.04558 0.04587 1.05882 D26 -1.08054 0.00046 0.00000 0.05261 0.05283 -1.02770 D27 3.08195 0.00031 0.00000 0.05038 0.05048 3.13244 D28 -3.04064 0.00019 0.00000 0.04256 0.04280 -2.99784 D29 1.14905 0.00017 0.00000 0.04958 0.04976 1.19882 D30 -0.97164 0.00002 0.00000 0.04735 0.04742 -0.92423 D31 0.04873 0.00021 0.00000 0.03761 0.03759 0.08632 D32 -3.05919 -0.00028 0.00000 0.03327 0.03275 -3.02644 D33 -1.90261 -0.00018 0.00000 0.04790 0.04912 -1.85349 D34 1.27264 -0.00067 0.00000 0.04356 0.04429 1.31693 D35 2.66256 0.00035 0.00000 0.02735 0.02770 2.69026 D36 -0.44537 -0.00014 0.00000 0.02301 0.02287 -0.42250 D37 -1.12619 0.00009 0.00000 0.05634 0.05643 -1.06976 D38 0.99159 0.00027 0.00000 0.05952 0.05936 1.05095 D39 3.10439 0.00015 0.00000 0.05684 0.05678 -3.12201 D40 0.81807 0.00019 0.00000 0.04755 0.04765 0.86572 D41 2.93584 0.00036 0.00000 0.05074 0.05058 2.98642 D42 -1.23454 0.00024 0.00000 0.04806 0.04800 -1.18654 D43 2.92092 0.00004 0.00000 0.04905 0.04919 2.97011 D44 -1.24449 0.00022 0.00000 0.05224 0.05212 -1.19237 D45 0.86832 0.00010 0.00000 0.04956 0.04954 0.91786 D46 -0.04363 -0.00013 0.00000 -0.02821 -0.02778 -0.07141 D47 1.08840 0.00001 0.00000 -0.06767 -0.06886 1.01955 D48 3.07123 0.00027 0.00000 -0.02482 -0.02398 3.04725 D49 -2.07992 0.00041 0.00000 -0.06428 -0.06506 -2.14498 D50 -0.34433 0.00075 0.00000 0.05904 0.05988 -0.28445 D51 1.26809 -0.00102 0.00000 0.02947 0.02941 1.29750 D52 -0.49759 0.00010 0.00000 0.02722 0.02736 -0.47023 D53 3.06190 -0.00013 0.00000 0.04578 0.04566 3.10757 D54 -2.89847 -0.00130 0.00000 0.02588 0.02586 -2.87261 D55 1.61904 -0.00017 0.00000 0.02363 0.02380 1.64285 D56 -1.10465 -0.00040 0.00000 0.04219 0.04210 -1.06254 D57 -0.89701 -0.00076 0.00000 0.02965 0.02971 -0.86729 D58 -2.66268 0.00037 0.00000 0.02740 0.02766 -2.63502 D59 0.89681 0.00014 0.00000 0.04596 0.04596 0.94277 D60 -0.11484 0.00030 0.00000 -0.05953 -0.05934 -0.17418 D61 1.95339 0.00047 0.00000 -0.06279 -0.06256 1.89083 D62 -2.29071 0.00065 0.00000 -0.06058 -0.06012 -2.35083 D63 -2.21699 0.00049 0.00000 -0.05884 -0.05883 -2.27582 D64 -0.14876 0.00065 0.00000 -0.06210 -0.06205 -0.21081 D65 1.89033 0.00084 0.00000 -0.05990 -0.05961 1.83072 D66 2.05528 0.00019 0.00000 -0.05404 -0.05409 2.00119 D67 -2.15968 0.00036 0.00000 -0.05730 -0.05731 -2.21699 D68 -0.12059 0.00054 0.00000 -0.05510 -0.05487 -0.17546 D69 -1.18796 -0.00026 0.00000 -0.00281 -0.00243 -1.19039 D70 1.77557 -0.00020 0.00000 -0.01853 -0.01823 1.75734 D71 0.61263 -0.00002 0.00000 0.01394 0.01376 0.62639 D72 -2.70702 0.00004 0.00000 -0.00178 -0.00205 -2.70907 D73 -2.96400 0.00011 0.00000 -0.00625 -0.00621 -2.97021 D74 -0.00046 0.00017 0.00000 -0.02197 -0.02202 -0.02247 D75 -1.03771 0.00002 0.00000 0.04535 0.04574 -0.99196 D76 -3.12204 -0.00006 0.00000 0.05176 0.05228 -3.06976 D77 1.14556 -0.00046 0.00000 0.04585 0.04651 1.19207 D78 0.65893 -0.00027 0.00000 0.06077 0.06063 0.71956 D79 -1.42540 -0.00035 0.00000 0.06718 0.06716 -1.35823 D80 2.84220 -0.00074 0.00000 0.06127 0.06140 2.90360 D81 -2.81577 -0.00057 0.00000 0.03576 0.03588 -2.77989 D82 1.38308 -0.00065 0.00000 0.04218 0.04242 1.42550 D83 -0.63251 -0.00105 0.00000 0.03626 0.03666 -0.59585 D84 1.20491 0.00008 0.00000 -0.00204 -0.00257 1.20234 D85 -1.76931 0.00017 0.00000 0.00282 0.00233 -1.76698 D86 -0.59479 -0.00021 0.00000 -0.02082 -0.02054 -0.61533 D87 2.71418 -0.00012 0.00000 -0.01596 -0.01564 2.69854 D88 2.89564 0.00021 0.00000 0.00542 0.00550 2.90113 D89 -0.07858 0.00030 0.00000 0.01028 0.01040 -0.06818 D90 1.39740 -0.00049 0.00000 -0.05200 -0.05168 1.34572 D91 0.87534 0.00176 0.00000 -0.01814 -0.01860 0.85675 D92 -0.81065 -0.00013 0.00000 -0.04826 -0.04733 -0.85798 D93 -1.33270 0.00213 0.00000 -0.01440 -0.01425 -1.34695 D94 -2.82793 -0.00046 0.00000 -0.05375 -0.05302 -2.88094 D95 2.93320 0.00180 0.00000 -0.01989 -0.01994 2.91327 D96 -0.05244 0.00039 0.00000 -0.01546 -0.01552 -0.06796 D97 2.92232 0.00036 0.00000 -0.01995 -0.02003 2.90229 D98 -3.01602 0.00026 0.00000 0.00004 0.00005 -3.01597 D99 -0.04126 0.00023 0.00000 -0.00445 -0.00446 -0.04572 Item Value Threshold Converged? Maximum Force 0.015146 0.000450 NO RMS Force 0.002470 0.000300 NO Maximum Displacement 0.208451 0.001800 NO RMS Displacement 0.044748 0.001200 NO Predicted change in Energy=-2.653658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025938 5.331639 0.425957 2 6 0 -3.045743 3.929460 0.885674 3 6 0 -4.273260 3.375005 0.479519 4 6 0 -5.042206 4.478594 -0.153147 5 8 0 -4.238661 5.625043 -0.219989 6 8 0 -6.178053 4.592142 -0.579720 7 8 0 -2.231441 6.252011 0.496397 8 6 0 -3.330136 3.197014 -2.133878 9 6 0 -3.864458 2.162566 -1.200388 10 6 0 -1.469701 3.152652 -0.455787 11 6 0 -1.927125 3.650631 -1.779913 12 1 0 -3.328496 2.763021 -3.172043 13 1 0 -4.016343 4.084231 -2.186366 14 1 0 -1.217477 3.235150 -2.550439 15 1 0 -1.839775 4.768017 -1.827406 16 6 0 -2.984465 1.314587 -0.519684 17 6 0 -1.768064 1.837588 -0.098631 18 1 0 -0.643282 3.701758 0.021436 19 1 0 -4.896088 1.830141 -1.403691 20 1 0 -1.146059 1.291714 0.624077 21 1 0 -3.318365 0.328867 -0.167408 22 1 0 -2.420579 3.591033 1.712034 23 1 0 -4.811511 2.576008 0.996530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475750 0.000000 3 C 2.321012 1.406833 0.000000 4 C 2.264594 2.316584 1.486423 0.000000 5 O 1.405001 2.349584 2.356519 1.401606 0.000000 6 O 3.390291 3.521064 2.496327 1.218608 2.226552 7 O 1.217897 2.491760 3.527957 3.386343 2.221537 8 C 3.346926 3.120104 2.784063 2.914950 3.222377 9 C 3.659390 2.853745 2.111685 2.801391 3.618005 10 C 2.819100 2.210623 2.963811 3.822630 3.719604 11 C 2.983125 2.904204 3.268846 3.610488 3.416850 12 H 4.431133 4.231500 3.821127 3.872174 4.211198 13 H 3.059601 3.225438 2.770551 2.311255 2.508021 14 H 4.065062 3.953668 4.305580 4.682063 4.502237 15 H 2.608120 3.085180 3.631010 3.625255 3.012131 16 C 4.127064 2.969233 2.627684 3.792043 4.499206 17 C 3.750443 2.641447 2.995649 4.206886 4.523648 18 H 2.914995 2.563313 3.673330 4.470402 4.084612 19 H 4.370991 3.615537 2.514160 2.932493 4.029224 20 H 4.460290 3.261125 3.760370 5.093157 5.390211 21 H 5.046318 3.761326 3.257192 4.493559 5.375797 22 H 2.247257 1.090062 2.235663 3.337603 3.342953 23 H 3.332766 2.227568 1.093348 2.234908 3.332371 6 7 8 9 10 6 O 0.000000 7 O 4.414628 0.000000 8 C 3.531631 4.178336 0.000000 9 C 3.411860 4.719046 1.492309 0.000000 10 C 4.925044 3.330605 2.505828 2.696212 0.000000 11 C 4.516336 3.470069 1.516410 2.510666 1.486784 12 H 4.264480 5.180158 1.125228 2.129607 3.314359 13 H 2.740853 3.883603 1.122848 2.165183 3.216850 14 H 5.507492 4.405995 2.153672 3.159048 2.111396 15 H 4.517555 2.784906 2.187042 3.358700 2.151208 16 C 4.576568 5.096825 2.503726 1.398862 2.382662 17 C 5.221782 4.478382 2.903504 2.390470 1.394982 18 H 5.638072 3.041649 3.481283 3.773320 1.101012 19 H 3.154522 5.501238 2.203116 1.102769 3.793110 20 H 6.137012 5.079263 4.000835 3.387735 2.175763 21 H 5.150081 6.058522 3.477558 2.174331 3.387401 22 H 4.513642 2.931613 3.971597 3.550705 2.407446 23 H 2.901172 4.518838 3.518462 2.427817 3.689097 11 12 13 14 15 11 C 0.000000 12 H 2.165576 0.000000 13 H 2.172106 1.786137 0.000000 14 H 1.126914 2.250710 2.947394 0.000000 15 H 1.121802 2.836256 2.309516 1.805468 0.000000 16 C 2.857139 3.041600 3.393159 3.306777 3.866087 17 C 2.477727 3.568927 3.802736 2.875359 3.403119 18 H 2.212628 4.276670 4.049471 2.676185 2.446777 19 H 3.502923 2.540606 2.543118 4.101373 4.260481 20 H 3.457415 4.619340 4.892369 3.722848 4.309953 21 H 3.945863 3.866916 4.320431 4.305700 4.964663 22 H 3.527144 5.036281 4.241136 4.443286 3.774952 23 H 4.145254 4.428466 3.610798 5.092400 4.648734 16 17 18 19 20 16 C 0.000000 17 C 1.389405 0.000000 18 H 3.387113 2.180523 0.000000 19 H 2.168310 3.389361 4.860072 0.000000 20 H 2.165283 1.098716 2.534616 4.297030 0.000000 21 H 1.098741 2.164348 4.309075 2.504283 2.504483 22 H 3.237397 2.603623 2.455437 4.351624 2.845158 23 H 2.688528 3.317711 4.426314 2.514862 3.901752 21 22 23 21 H 0.000000 22 H 3.870407 0.000000 23 H 2.938346 2.694212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292248 -1.213591 -0.263209 2 6 0 -0.248222 -0.641533 -1.135331 3 6 0 -0.359362 0.758612 -1.055191 4 6 0 -1.540654 1.036357 -0.196786 5 8 0 -2.041210 -0.171374 0.308515 6 8 0 -2.147246 2.044653 0.120061 7 8 0 -1.640856 -2.340127 0.041199 8 6 0 0.836649 0.711412 1.458439 9 6 0 1.206066 1.420163 0.198205 10 6 0 1.508122 -1.255431 0.058501 11 6 0 1.134710 -0.774782 1.414992 12 1 0 1.411978 1.180244 2.304212 13 1 0 -0.245002 0.876619 1.710482 14 1 0 2.014475 -0.977657 2.089373 15 1 0 0.273723 -1.371391 1.816485 16 6 0 2.226368 0.914497 -0.614259 17 6 0 2.354298 -0.465002 -0.719434 18 1 0 1.395779 -2.333779 -0.133263 19 1 0 0.974013 2.498026 0.176698 20 1 0 2.980791 -0.909091 -1.505224 21 1 0 2.784321 1.578295 -1.289014 22 1 0 0.187858 -1.213829 -1.954199 23 1 0 -0.097809 1.463141 -1.849319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320938 0.8802984 0.6790576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3548533328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 -0.021333 -0.003102 -0.021351 Ang= -3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482054642575E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002535421 0.003400544 0.002549784 2 6 0.011536146 -0.006060271 -0.001673719 3 6 -0.003321304 -0.006480154 0.001945205 4 6 -0.005870596 -0.001795766 -0.001176577 5 8 -0.002813864 0.006198727 -0.002242719 6 8 -0.005192053 -0.000188880 -0.003084045 7 8 0.006974423 0.005904246 0.000212676 8 6 -0.002337869 -0.000924864 -0.002093842 9 6 -0.003764566 0.000723080 -0.002187858 10 6 -0.000868908 0.001286733 0.004034686 11 6 0.003191473 0.000761568 -0.000102317 12 1 0.000533850 -0.001500157 -0.000102231 13 1 -0.001059258 0.000084966 -0.000206080 14 1 0.001583819 0.001246300 -0.000012914 15 1 -0.001713288 0.000809896 0.000417032 16 6 -0.004835961 -0.002208064 0.000329206 17 6 0.004546909 0.001290574 0.002191247 18 1 0.001245288 -0.000817716 -0.000824020 19 1 -0.000569217 0.000210250 0.000066026 20 1 0.000942932 -0.000342835 -0.000089266 21 1 -0.000410904 -0.000800890 -0.000254108 22 1 -0.000706407 0.000778508 0.002481568 23 1 0.000373936 -0.001575795 -0.000177735 ------------------------------------------------------------------- Cartesian Forces: Max 0.011536146 RMS 0.002964025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010028321 RMS 0.001873036 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 --- -0.05331 -0.00248 0.01097 0.01183 0.01473 Eigenvalues --- 0.01869 0.01990 0.02097 0.02348 0.02508 Eigenvalues --- 0.02681 0.02939 0.03290 0.03666 0.03766 Eigenvalues --- 0.03816 0.04193 0.04516 0.05066 0.05163 Eigenvalues --- 0.05535 0.06600 0.06853 0.07039 0.07302 Eigenvalues --- 0.07755 0.08245 0.08650 0.08691 0.09833 Eigenvalues --- 0.10690 0.11411 0.12508 0.13815 0.15590 Eigenvalues --- 0.15814 0.17115 0.18516 0.19266 0.24027 Eigenvalues --- 0.24993 0.26880 0.27273 0.28688 0.30525 Eigenvalues --- 0.31299 0.31366 0.31447 0.32396 0.32679 Eigenvalues --- 0.32685 0.32886 0.33054 0.33181 0.34058 Eigenvalues --- 0.34080 0.34844 0.37404 0.40085 0.43256 Eigenvalues --- 0.51051 0.96256 0.978081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D19 D6 D15 1 0.52371 0.48250 0.16215 -0.15761 -0.14973 D78 D3 R5 D80 D86 1 -0.14414 -0.14324 -0.13966 -0.13382 0.13344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00424 -0.00445 -0.00293 -0.05331 2 R2 -0.02516 -0.01115 -0.00024 -0.00248 3 R3 0.00113 -0.00142 0.00060 0.01097 4 R4 0.13555 0.10448 -0.00147 0.01183 5 R5 0.06950 -0.13966 0.00063 0.01473 6 R6 -0.32726 0.52371 -0.00062 0.01869 7 R7 0.01389 -0.01340 0.00028 0.01990 8 R8 0.00868 0.00548 0.00088 0.02097 9 R9 -0.36485 0.48250 0.00044 0.02348 10 R10 0.01298 -0.01014 0.00119 0.02508 11 R11 -0.00486 -0.00188 0.00173 0.02681 12 R12 0.00093 -0.00750 0.00084 0.02939 13 R13 0.26092 0.00813 -0.00111 0.03290 14 R14 0.03126 -0.02621 -0.00028 0.03666 15 R15 0.00790 -0.00145 0.00032 0.03766 16 R16 -0.00286 0.00006 0.00013 0.03816 17 R17 -0.00108 -0.00072 0.00073 0.04193 18 R18 0.06110 -0.11618 0.00072 0.04516 19 R19 0.00735 -0.00483 -0.00047 0.05066 20 R20 0.01639 -0.03580 0.00073 0.05163 21 R21 0.05537 -0.12481 0.00097 0.05535 22 R22 0.00784 -0.00681 0.00063 0.06600 23 R23 -0.00291 -0.00229 0.00053 0.06853 24 R24 0.00970 0.00158 0.00085 0.07039 25 R25 -0.02859 0.09374 -0.00092 0.07302 26 R26 -0.00270 0.00014 -0.00109 0.07755 27 R27 -0.00269 0.00027 -0.00086 0.08245 28 A1 0.00826 -0.00766 -0.00122 0.08650 29 A2 0.00067 0.00511 -0.00011 0.08691 30 A3 -0.07272 0.04971 -0.00072 0.09833 31 A4 -0.00896 0.00234 -0.00049 0.10690 32 A5 0.02001 -0.01134 0.00022 0.11411 33 A6 -0.01601 0.02292 -0.00004 0.12508 34 A7 0.07619 -0.06758 -0.00019 0.13815 35 A8 -0.01361 0.01641 -0.00010 0.15590 36 A9 0.01806 -0.02385 -0.00048 0.15814 37 A10 -0.05002 0.03048 -0.00032 0.17115 38 A11 0.09151 -0.07204 -0.00078 0.18516 39 A12 -0.00785 0.01321 0.00107 0.19266 40 A13 0.00090 0.00329 0.00000 0.24027 41 A14 -0.05705 0.04135 0.00036 0.24993 42 A15 0.06766 -0.04155 0.00204 0.26880 43 A16 -0.03440 0.02185 -0.00159 0.27273 44 A17 0.09924 -0.08925 0.00387 0.28688 45 A18 -0.00370 -0.00870 -0.00401 0.30525 46 A19 0.00084 0.00631 0.00023 0.31299 47 A20 0.00288 0.00251 0.00036 0.31366 48 A21 0.02084 -0.01946 0.00024 0.31447 49 A22 -0.03769 -0.00603 0.00098 0.32396 50 A23 -0.01113 0.01591 -0.00011 0.32679 51 A24 0.00548 -0.00767 -0.00169 0.32685 52 A25 -0.00748 -0.00010 -0.00108 0.32886 53 A26 0.00078 -0.00556 0.00020 0.33054 54 A27 0.00561 -0.00028 -0.00002 0.33181 55 A28 0.00829 -0.00406 -0.00095 0.34058 56 A29 0.04732 -0.04216 -0.00010 0.34080 57 A30 0.08567 -0.06098 0.00527 0.34844 58 A31 0.02305 -0.01320 -0.00096 0.37404 59 A32 -0.04941 0.02596 0.00196 0.40085 60 A33 -0.00463 0.01047 0.00102 0.43256 61 A34 -0.01508 0.01502 0.01911 0.51051 62 A35 0.04274 -0.04514 0.00061 0.96256 63 A36 0.07652 -0.07165 0.01255 0.97808 64 A37 0.05401 -0.03843 0.000001000.00000 65 A38 -0.04513 0.03788 0.000001000.00000 66 A39 -0.00701 0.00868 0.000001000.00000 67 A40 -0.01139 0.01027 0.000001000.00000 68 A41 -0.02351 0.02706 0.000001000.00000 69 A42 0.00757 -0.01493 0.000001000.00000 70 A43 0.01416 -0.01547 0.000001000.00000 71 A44 0.00669 -0.01902 0.000001000.00000 72 A45 -0.00142 0.01330 0.000001000.00000 73 A46 -0.00245 0.00718 0.000001000.00000 74 A47 -0.05966 0.05066 0.000001000.00000 75 A48 -0.06529 0.06528 0.000001000.00000 76 A49 -0.01523 0.01732 0.000001000.00000 77 A50 -0.00640 0.00781 0.000001000.00000 78 A51 0.02722 -0.02273 0.000001000.00000 79 A52 -0.02180 0.02473 0.000001000.00000 80 A53 -0.00457 0.00488 0.000001000.00000 81 A54 0.03108 -0.02671 0.000001000.00000 82 D1 0.00162 0.02704 0.000001000.00000 83 D2 0.04637 -0.01877 0.000001000.00000 84 D3 0.19958 -0.14324 0.000001000.00000 85 D4 0.00007 0.01267 0.000001000.00000 86 D5 0.04481 -0.03314 0.000001000.00000 87 D6 0.19802 -0.15761 0.000001000.00000 88 D7 -0.04445 0.04655 0.000001000.00000 89 D8 0.15351 -0.12373 0.000001000.00000 90 D9 -0.01212 -0.02747 0.000001000.00000 91 D10 -0.01098 -0.01629 0.000001000.00000 92 D11 0.03176 -0.05193 0.000001000.00000 93 D12 0.03626 -0.04937 0.000001000.00000 94 D13 0.00924 -0.01510 0.000001000.00000 95 D14 0.08204 -0.05489 0.000001000.00000 96 D15 0.18551 -0.14973 0.000001000.00000 97 D16 -0.07721 0.06114 0.000001000.00000 98 D17 -0.00442 0.02134 0.000001000.00000 99 D18 0.09906 -0.07350 0.000001000.00000 100 D19 -0.19051 0.16215 0.000001000.00000 101 D20 -0.11771 0.12236 0.000001000.00000 102 D21 -0.01424 0.02752 0.000001000.00000 103 D22 -0.02195 -0.00213 0.000001000.00000 104 D23 -0.00088 -0.01662 0.000001000.00000 105 D24 -0.00396 -0.01439 0.000001000.00000 106 D25 -0.00399 -0.01072 0.000001000.00000 107 D26 0.01709 -0.02521 0.000001000.00000 108 D27 0.01400 -0.02298 0.000001000.00000 109 D28 -0.02078 -0.00869 0.000001000.00000 110 D29 0.00029 -0.02317 0.000001000.00000 111 D30 -0.00279 -0.02094 0.000001000.00000 112 D31 -0.01739 -0.00156 0.000001000.00000 113 D32 -0.01870 -0.00735 0.000001000.00000 114 D33 -0.04216 0.00680 0.000001000.00000 115 D34 -0.04347 0.00101 0.000001000.00000 116 D35 -0.19025 0.13101 0.000001000.00000 117 D36 -0.19156 0.12522 0.000001000.00000 118 D37 0.00883 -0.01560 0.000001000.00000 119 D38 -0.01113 -0.01263 0.000001000.00000 120 D39 -0.00419 -0.01258 0.000001000.00000 121 D40 0.02719 -0.01649 0.000001000.00000 122 D41 0.00723 -0.01352 0.000001000.00000 123 D42 0.01416 -0.01347 0.000001000.00000 124 D43 0.02848 -0.02369 0.000001000.00000 125 D44 0.00852 -0.02072 0.000001000.00000 126 D45 0.01545 -0.02067 0.000001000.00000 127 D46 0.01710 0.02007 0.000001000.00000 128 D47 -0.02707 0.05485 0.000001000.00000 129 D48 0.01813 0.02479 0.000001000.00000 130 D49 -0.02604 0.05957 0.000001000.00000 131 D50 -0.05425 -0.00153 0.000001000.00000 132 D51 -0.01199 0.01219 0.000001000.00000 133 D52 -0.12906 0.10345 0.000001000.00000 134 D53 0.03813 -0.02221 0.000001000.00000 135 D54 -0.01431 0.01002 0.000001000.00000 136 D55 -0.13138 0.10128 0.000001000.00000 137 D56 0.03581 -0.02438 0.000001000.00000 138 D57 -0.00525 0.00069 0.000001000.00000 139 D58 -0.12232 0.09195 0.000001000.00000 140 D59 0.04487 -0.03371 0.000001000.00000 141 D60 -0.00820 0.02321 0.000001000.00000 142 D61 -0.00906 0.00601 0.000001000.00000 143 D62 0.00054 -0.00301 0.000001000.00000 144 D63 -0.00840 0.02640 0.000001000.00000 145 D64 -0.00926 0.00920 0.000001000.00000 146 D65 0.00033 0.00018 0.000001000.00000 147 D66 -0.02188 0.03454 0.000001000.00000 148 D67 -0.02273 0.01734 0.000001000.00000 149 D68 -0.01314 0.00832 0.000001000.00000 150 D69 0.04577 -0.04467 0.000001000.00000 151 D70 0.08116 -0.03334 0.000001000.00000 152 D71 0.14278 -0.12581 0.000001000.00000 153 D72 0.17818 -0.11448 0.000001000.00000 154 D73 -0.02955 0.00431 0.000001000.00000 155 D74 0.00584 0.01564 0.000001000.00000 156 D75 0.04674 -0.04476 0.000001000.00000 157 D76 0.04676 -0.02966 0.000001000.00000 158 D77 0.04666 -0.03443 0.000001000.00000 159 D78 0.14839 -0.14414 0.000001000.00000 160 D79 0.14840 -0.12905 0.000001000.00000 161 D80 0.14830 -0.13382 0.000001000.00000 162 D81 -0.03795 0.02259 0.000001000.00000 163 D82 -0.03793 0.03768 0.000001000.00000 164 D83 -0.03804 0.03291 0.000001000.00000 165 D84 -0.06233 0.04702 0.000001000.00000 166 D85 -0.09608 0.03074 0.000001000.00000 167 D86 -0.14759 0.13344 0.000001000.00000 168 D87 -0.18134 0.11716 0.000001000.00000 169 D88 0.04714 -0.04125 0.000001000.00000 170 D89 0.01339 -0.05753 0.000001000.00000 171 D90 -0.00520 0.00676 0.000001000.00000 172 D91 0.03083 0.00572 0.000001000.00000 173 D92 0.01600 -0.02702 0.000001000.00000 174 D93 0.05203 -0.02806 0.000001000.00000 175 D94 0.01017 -0.01536 0.000001000.00000 176 D95 0.04620 -0.01640 0.000001000.00000 177 D96 -0.00147 -0.00060 0.000001000.00000 178 D97 0.02844 0.01882 0.000001000.00000 179 D98 -0.03294 -0.01543 0.000001000.00000 180 D99 -0.00302 0.00398 0.000001000.00000 RFO step: Lambda0=1.601650134D-04 Lambda=-2.55583763D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.04144921 RMS(Int)= 0.00319316 Iteration 2 RMS(Cart)= 0.00342467 RMS(Int)= 0.00040688 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00040684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78876 0.00819 0.00000 0.00529 0.00505 2.79381 R2 2.65507 0.00816 0.00000 0.00146 0.00131 2.65638 R3 2.30149 0.00902 0.00000 0.00105 0.00105 2.30255 R4 4.92863 -0.00110 0.00000 -0.10518 -0.10443 4.82420 R5 2.65853 0.01003 0.00000 0.00247 0.00223 2.66076 R6 4.17747 -0.00211 0.00000 -0.01629 -0.01641 4.16106 R7 2.05992 0.00123 0.00000 0.00107 0.00107 2.06099 R8 2.80893 0.00694 0.00000 0.00165 0.00162 2.81056 R9 3.99051 -0.00042 0.00000 0.02509 0.02490 4.01541 R10 2.06613 0.00088 0.00000 0.00031 0.00031 2.06643 R11 2.64865 0.00839 0.00000 0.00459 0.00415 2.65280 R12 2.30284 0.00590 0.00000 0.00081 0.00081 2.30364 R13 5.69210 0.00144 0.00000 -0.24432 -0.24486 5.44724 R14 2.82006 0.00104 0.00000 -0.00057 -0.00019 2.81986 R15 2.86560 0.00577 0.00000 0.00198 0.00236 2.86796 R16 2.12637 0.00067 0.00000 0.00038 0.00038 2.12676 R17 2.12188 0.00072 0.00000 0.00044 0.00044 2.12231 R18 2.64347 0.00198 0.00000 -0.00033 -0.00015 2.64331 R19 2.08393 0.00046 0.00000 -0.00015 -0.00015 2.08378 R20 2.80962 0.00266 0.00000 0.00329 0.00277 2.81238 R21 2.63613 0.00146 0.00000 0.00155 0.00164 2.63778 R22 2.08061 0.00017 0.00000 0.00110 0.00110 2.08172 R23 2.12956 0.00055 0.00000 -0.00059 -0.00059 2.12897 R24 2.11990 0.00166 0.00000 0.00034 0.00100 2.12089 R25 2.62559 0.00685 0.00000 0.00264 0.00293 2.62853 R26 2.07632 0.00076 0.00000 0.00034 0.00034 2.07666 R27 2.07627 0.00065 0.00000 0.00061 0.00061 2.07688 A1 1.90715 -0.00168 0.00000 -0.00107 -0.00111 1.90605 A2 2.35855 -0.00005 0.00000 -0.00172 -0.00183 2.35672 A3 1.64077 -0.00121 0.00000 -0.00740 -0.00864 1.63213 A4 2.01734 0.00174 0.00000 0.00273 0.00288 2.02022 A5 1.48729 0.00108 0.00000 0.05935 0.06037 1.54766 A6 1.87155 0.00020 0.00000 0.00128 0.00085 1.87240 A7 1.70649 0.00016 0.00000 -0.00307 -0.00325 1.70324 A8 2.12169 -0.00035 0.00000 -0.00277 -0.00234 2.11935 A9 1.88429 -0.00009 0.00000 -0.00637 -0.00652 1.87777 A10 2.21044 -0.00006 0.00000 -0.00298 -0.00291 2.20753 A11 1.51281 0.00037 0.00000 0.01781 0.01789 1.53070 A12 1.85631 0.00076 0.00000 0.00072 0.00093 1.85723 A13 1.86193 -0.00001 0.00000 0.00843 0.00741 1.86934 A14 2.19080 -0.00002 0.00000 -0.00059 -0.00051 2.19030 A15 1.75975 -0.00093 0.00000 0.01222 0.01208 1.77182 A16 2.08192 -0.00017 0.00000 0.00228 0.00216 2.08408 A17 1.62272 -0.00014 0.00000 -0.02169 -0.02100 1.60172 A18 1.90817 -0.00149 0.00000 0.00084 0.00028 1.90845 A19 2.34669 0.00030 0.00000 0.00166 0.00194 2.34863 A20 2.02802 0.00120 0.00000 -0.00243 -0.00215 2.02587 A21 1.87770 0.00226 0.00000 0.00103 0.00127 1.87897 A22 1.82276 0.00000 0.00000 -0.03469 -0.03639 1.78637 A23 1.97427 0.00048 0.00000 0.00192 0.00120 1.97547 A24 1.88630 -0.00052 0.00000 -0.00238 -0.00197 1.88434 A25 1.93708 -0.00063 0.00000 -0.00200 -0.00197 1.93510 A26 1.90645 0.00012 0.00000 -0.00067 -0.00062 1.90584 A27 1.91769 0.00018 0.00000 -0.00027 0.00012 1.91781 A28 1.83643 0.00036 0.00000 0.00349 0.00337 1.83980 A29 1.74056 0.00015 0.00000 -0.00579 -0.00640 1.73416 A30 1.65361 -0.00063 0.00000 0.00338 0.00368 1.65729 A31 1.70988 0.00035 0.00000 -0.00611 -0.00604 1.70384 A32 2.09365 -0.00030 0.00000 -0.00257 -0.00277 2.09088 A33 2.01373 0.00035 0.00000 0.00400 0.00423 2.01796 A34 2.08918 0.00001 0.00000 0.00219 0.00222 2.09139 A35 1.77562 -0.00007 0.00000 -0.00556 -0.00636 1.76927 A36 1.59421 0.00029 0.00000 0.00055 0.00067 1.59489 A37 1.66781 0.00016 0.00000 0.00455 0.00505 1.67286 A38 2.06913 -0.00027 0.00000 0.00789 0.00798 2.07711 A39 2.03746 0.00010 0.00000 -0.00423 -0.00437 2.03309 A40 2.11732 0.00003 0.00000 -0.00355 -0.00344 2.11389 A41 1.97398 0.00019 0.00000 0.00612 0.00530 1.97927 A42 1.88888 0.00027 0.00000 0.00321 0.00307 1.89194 A43 1.93919 0.00011 0.00000 -0.00933 -0.00808 1.93112 A44 1.86682 -0.00041 0.00000 0.00172 0.00223 1.86904 A45 1.92556 0.00010 0.00000 -0.00093 -0.00155 1.92401 A46 1.86425 -0.00032 0.00000 -0.00058 -0.00080 1.86345 A47 1.71455 0.00126 0.00000 0.05448 0.05325 1.76780 A48 1.77093 0.00070 0.00000 0.08324 0.08391 1.85484 A49 2.06012 0.00035 0.00000 0.00020 0.00000 2.06012 A50 2.10445 -0.00045 0.00000 0.00121 0.00126 2.10571 A51 2.10202 0.00020 0.00000 0.00050 0.00058 2.10261 A52 2.05389 -0.00017 0.00000 0.00238 0.00212 2.05601 A53 2.11261 -0.00028 0.00000 -0.00185 -0.00171 2.11090 A54 2.10360 0.00048 0.00000 -0.00029 -0.00017 2.10342 D1 0.02395 -0.00059 0.00000 -0.02028 -0.02002 0.00393 D2 1.97184 -0.00057 0.00000 -0.02801 -0.02809 1.94375 D3 -2.72531 -0.00009 0.00000 -0.00924 -0.00929 -2.73461 D4 -3.13706 0.00045 0.00000 -0.02387 -0.02349 3.12264 D5 -1.18916 0.00047 0.00000 -0.03160 -0.03157 -1.22073 D6 0.39686 0.00095 0.00000 -0.01283 -0.01277 0.38410 D7 -1.61438 0.00077 0.00000 0.05282 0.05331 -1.56107 D8 1.91954 0.00127 0.00000 0.06385 0.06404 1.98358 D9 0.03046 0.00023 0.00000 0.00027 0.00001 0.03047 D10 -3.09595 -0.00057 0.00000 0.00312 0.00279 -3.09316 D11 0.18367 -0.00071 0.00000 -0.07929 -0.08008 0.10359 D12 2.53989 -0.00068 0.00000 -0.07974 -0.07944 2.46046 D13 -0.06495 0.00062 0.00000 0.03054 0.03040 -0.03456 D14 1.80248 -0.00011 0.00000 0.04785 0.04730 1.84978 D15 -2.62559 -0.00032 0.00000 0.02560 0.02518 -2.60041 D16 -1.88785 0.00039 0.00000 0.03603 0.03632 -1.85153 D17 -0.02042 -0.00034 0.00000 0.05334 0.05323 0.03281 D18 1.83469 -0.00055 0.00000 0.03110 0.03111 1.86580 D19 2.65851 0.00001 0.00000 0.01892 0.01921 2.67772 D20 -1.75724 -0.00073 0.00000 0.03623 0.03611 -1.72112 D21 0.09787 -0.00094 0.00000 0.01398 0.01400 0.11187 D22 -0.87871 -0.00037 0.00000 -0.03408 -0.03338 -0.91210 D23 -2.96524 -0.00015 0.00000 -0.04156 -0.04086 -3.00610 D24 1.19490 -0.00024 0.00000 -0.03844 -0.03793 1.15697 D25 1.05882 -0.00012 0.00000 -0.03565 -0.03549 1.02333 D26 -1.02770 0.00010 0.00000 -0.04312 -0.04296 -1.07067 D27 3.13244 0.00002 0.00000 -0.04001 -0.04004 3.09240 D28 -2.99784 -0.00006 0.00000 -0.03346 -0.03324 -3.03108 D29 1.19882 0.00016 0.00000 -0.04093 -0.04071 1.15811 D30 -0.92423 0.00007 0.00000 -0.03782 -0.03778 -0.96201 D31 0.08632 -0.00063 0.00000 -0.03161 -0.03161 0.05471 D32 -3.02644 -0.00093 0.00000 -0.03467 -0.03511 -3.06155 D33 -1.85349 -0.00050 0.00000 -0.04577 -0.04477 -1.89826 D34 1.31693 -0.00080 0.00000 -0.04884 -0.04827 1.26866 D35 2.69026 0.00028 0.00000 -0.02814 -0.02780 2.66246 D36 -0.42250 -0.00003 0.00000 -0.03120 -0.03131 -0.45381 D37 -1.06976 0.00050 0.00000 -0.04428 -0.04403 -1.11378 D38 1.05095 0.00007 0.00000 -0.04726 -0.04727 1.00368 D39 -3.12201 0.00000 0.00000 -0.04539 -0.04531 3.11586 D40 0.86572 0.00096 0.00000 -0.03599 -0.03572 0.83000 D41 2.98642 0.00052 0.00000 -0.03897 -0.03896 2.94746 D42 -1.18654 0.00046 0.00000 -0.03710 -0.03700 -1.22354 D43 2.97011 0.00059 0.00000 -0.03700 -0.03683 2.93328 D44 -1.19237 0.00015 0.00000 -0.03998 -0.04007 -1.23244 D45 0.91786 0.00009 0.00000 -0.03812 -0.03812 0.87974 D46 -0.07141 0.00019 0.00000 0.01895 0.01913 -0.05228 D47 1.01955 -0.00034 0.00000 0.05555 0.05469 1.07424 D48 3.04725 0.00042 0.00000 0.02145 0.02197 3.06922 D49 -2.14498 -0.00011 0.00000 0.05805 0.05754 -2.08744 D50 -0.28445 -0.00062 0.00000 -0.05864 -0.05831 -0.34277 D51 1.29750 -0.00085 0.00000 -0.04865 -0.04844 1.24906 D52 -0.47023 -0.00010 0.00000 -0.04832 -0.04806 -0.51829 D53 3.10757 -0.00026 0.00000 -0.05755 -0.05753 3.05003 D54 -2.87261 -0.00074 0.00000 -0.04992 -0.04983 -2.92244 D55 1.64285 0.00000 0.00000 -0.04959 -0.04944 1.59340 D56 -1.06254 -0.00016 0.00000 -0.05882 -0.05891 -1.12146 D57 -0.86729 -0.00095 0.00000 -0.04818 -0.04797 -0.91526 D58 -2.63502 -0.00020 0.00000 -0.04785 -0.04759 -2.68261 D59 0.94277 -0.00037 0.00000 -0.05708 -0.05706 0.88571 D60 -0.17418 0.00049 0.00000 0.07025 0.07031 -0.10387 D61 1.89083 0.00028 0.00000 0.07820 0.07837 1.96920 D62 -2.35083 0.00012 0.00000 0.07414 0.07468 -2.27615 D63 -2.27582 0.00075 0.00000 0.07248 0.07245 -2.20337 D64 -0.21081 0.00054 0.00000 0.08043 0.08052 -0.13029 D65 1.83072 0.00038 0.00000 0.07637 0.07682 1.90754 D66 2.00119 0.00015 0.00000 0.06882 0.06869 2.06987 D67 -2.21699 -0.00006 0.00000 0.07678 0.07675 -2.14024 D68 -0.17546 -0.00022 0.00000 0.07272 0.07306 -0.10241 D69 -1.19039 -0.00021 0.00000 0.00501 0.00528 -1.18512 D70 1.75734 0.00041 0.00000 0.01610 0.01632 1.77366 D71 0.62639 -0.00049 0.00000 -0.00032 -0.00063 0.62576 D72 -2.70907 0.00013 0.00000 0.01077 0.01042 -2.69865 D73 -2.97021 -0.00024 0.00000 0.00967 0.00967 -2.96054 D74 -0.02247 0.00037 0.00000 0.02076 0.02072 -0.00176 D75 -0.99196 -0.00071 0.00000 -0.05493 -0.05482 -1.04678 D76 -3.06976 -0.00090 0.00000 -0.06360 -0.06324 -3.13300 D77 1.19207 -0.00034 0.00000 -0.06339 -0.06273 1.12934 D78 0.71956 -0.00049 0.00000 -0.05524 -0.05547 0.66409 D79 -1.35823 -0.00068 0.00000 -0.06392 -0.06389 -1.42212 D80 2.90360 -0.00012 0.00000 -0.06370 -0.06338 2.84022 D81 -2.77989 -0.00089 0.00000 -0.05574 -0.05575 -2.83564 D82 1.42550 -0.00108 0.00000 -0.06442 -0.06417 1.36134 D83 -0.59585 -0.00052 0.00000 -0.06421 -0.06366 -0.65951 D84 1.20234 0.00005 0.00000 0.00134 0.00083 1.20317 D85 -1.76698 -0.00022 0.00000 -0.00018 -0.00073 -1.76771 D86 -0.61533 0.00000 0.00000 0.00614 0.00649 -0.60884 D87 2.69854 -0.00026 0.00000 0.00463 0.00492 2.70346 D88 2.90113 0.00041 0.00000 0.00666 0.00682 2.90795 D89 -0.06818 0.00015 0.00000 0.00514 0.00526 -0.06293 D90 1.34572 0.00105 0.00000 0.06097 0.06136 1.40708 D91 0.85675 -0.00063 0.00000 0.03347 0.03321 0.88996 D92 -0.85798 0.00064 0.00000 0.06062 0.06159 -0.79639 D93 -1.34695 -0.00104 0.00000 0.03312 0.03344 -1.31352 D94 -2.88094 0.00125 0.00000 0.05939 0.06019 -2.82075 D95 2.91327 -0.00044 0.00000 0.03189 0.03204 2.94531 D96 -0.06796 0.00054 0.00000 0.02121 0.02105 -0.04690 D97 2.90229 0.00072 0.00000 0.02255 0.02245 2.92474 D98 -3.01597 0.00000 0.00000 0.01005 0.00995 -3.00602 D99 -0.04572 0.00018 0.00000 0.01140 0.01134 -0.03437 Item Value Threshold Converged? Maximum Force 0.010028 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.207623 0.001800 NO RMS Displacement 0.042128 0.001200 NO Predicted change in Energy=-1.215010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995258 5.335548 0.473050 2 6 0 -3.039221 3.919416 0.895384 3 6 0 -4.272750 3.393147 0.466492 4 6 0 -5.005664 4.514002 -0.180446 5 8 0 -4.189309 5.655923 -0.195964 6 8 0 -6.120589 4.645925 -0.655406 7 8 0 -2.194470 6.246147 0.592118 8 6 0 -3.345797 3.152618 -2.151906 9 6 0 -3.870386 2.133328 -1.196639 10 6 0 -1.483140 3.161583 -0.465806 11 6 0 -1.968572 3.669048 -1.777949 12 1 0 -3.299426 2.680472 -3.172456 13 1 0 -4.061566 4.012141 -2.252921 14 1 0 -1.234551 3.322267 -2.559096 15 1 0 -1.949645 4.791137 -1.791326 16 6 0 -2.980004 1.303645 -0.507124 17 6 0 -1.762332 1.842410 -0.104923 18 1 0 -0.650226 3.714312 -0.002926 19 1 0 -4.904548 1.796804 -1.378806 20 1 0 -1.121649 1.303621 0.607201 21 1 0 -3.300915 0.317948 -0.142377 22 1 0 -2.430992 3.553790 1.723540 23 1 0 -4.836214 2.603640 0.971420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478421 0.000000 3 C 2.324855 1.408013 0.000000 4 C 2.267978 2.319017 1.487282 0.000000 5 O 1.405694 2.351425 2.359230 1.403802 0.000000 6 O 3.393624 3.525279 2.498523 1.219036 2.227336 7 O 1.218455 2.493844 3.531946 3.391165 2.224595 8 C 3.431975 3.157205 2.788029 2.914649 3.286907 9 C 3.715901 2.873587 2.124864 2.826502 3.675832 10 C 2.809639 2.201939 2.950377 3.783997 3.690243 11 C 2.983002 2.890620 3.228448 3.534103 3.373725 12 H 4.520139 4.260283 3.833694 3.901949 4.301710 13 H 3.212371 3.311436 2.796956 2.332024 2.636173 14 H 4.043179 3.942950 4.288341 4.615138 4.445328 15 H 2.552859 3.027455 3.528305 3.465687 2.882556 16 C 4.149363 2.968635 2.642941 3.810040 4.527865 17 C 3.749156 2.635340 3.005579 4.202655 4.521216 18 H 2.890352 2.560533 3.666904 4.431801 4.041315 19 H 4.426902 3.627239 2.520437 2.971439 4.099205 20 H 4.448015 3.256151 3.783564 5.100246 5.384993 21 H 5.064433 3.757127 3.282078 4.529292 5.411663 22 H 2.248729 1.090627 2.235632 3.343068 3.345914 23 H 3.331788 2.228504 1.093510 2.237184 3.331322 6 7 8 9 10 6 O 0.000000 7 O 4.419439 0.000000 8 C 3.488402 4.292452 0.000000 9 C 3.416063 4.787863 1.492207 0.000000 10 C 4.872899 3.337623 2.512470 2.700068 0.000000 11 C 4.410627 3.508517 1.517660 2.512618 1.488249 12 H 4.261163 5.301603 1.125431 2.128195 3.294893 13 H 2.682035 4.070759 1.123080 2.163844 3.250463 14 H 5.408278 4.404620 2.156837 3.196481 2.114115 15 H 4.325295 2.803177 2.182659 3.332694 2.151760 16 C 4.588692 5.123839 2.501562 1.398780 2.386261 17 C 5.211251 4.479455 2.900715 2.391730 1.395852 18 H 5.587352 3.024724 3.492810 3.780727 1.101596 19 H 3.181124 5.570074 2.205815 1.102689 3.795026 20 H 6.144475 5.057642 3.997286 3.390842 2.175786 21 H 5.190871 6.075134 3.474993 2.175171 3.390453 22 H 4.523855 2.929991 4.002111 3.552044 2.417744 23 H 2.909830 4.515589 3.503982 2.419607 3.690531 11 12 13 14 15 11 C 0.000000 12 H 2.166358 0.000000 13 H 2.173461 1.788784 0.000000 14 H 1.126603 2.247626 2.926035 0.000000 15 H 1.122328 2.860828 2.297850 1.805106 0.000000 16 C 2.869341 3.016899 3.399049 3.366308 3.856606 17 C 2.485590 3.531964 3.822056 2.914017 3.402063 18 H 2.211514 4.258288 4.097368 2.651253 2.458946 19 H 3.504934 2.564072 2.526344 4.145962 4.227015 20 H 3.464313 4.574302 4.915231 3.756743 4.312919 21 H 3.959811 3.842252 4.322042 4.374508 4.955238 22 H 3.533772 5.048529 4.322164 4.452645 3.757260 23 H 4.113088 4.420332 3.602823 5.094404 4.555237 16 17 18 19 20 16 C 0.000000 17 C 1.390957 0.000000 18 H 3.390192 2.179725 0.000000 19 H 2.169540 3.390927 4.865094 0.000000 20 H 2.166842 1.099040 2.530994 4.300904 0.000000 21 H 1.098919 2.166247 4.310556 2.507471 2.506515 22 H 3.215654 2.592143 2.485474 4.339358 2.832641 23 H 2.705844 3.344658 4.439081 2.485803 3.952303 21 22 23 21 H 0.000000 22 H 3.835243 0.000000 23 H 2.970198 2.693243 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354375 -1.182656 -0.245723 2 6 0 -0.270528 -0.675883 -1.114162 3 6 0 -0.327476 0.730477 -1.076598 4 6 0 -1.487880 1.081180 -0.214927 5 8 0 -2.055658 -0.094219 0.301527 6 8 0 -2.034304 2.123996 0.101306 7 8 0 -1.763696 -2.287013 0.066501 8 6 0 0.904818 0.789088 1.423626 9 6 0 1.302001 1.390295 0.116921 10 6 0 1.425911 -1.306831 0.139846 11 6 0 1.051848 -0.721089 1.455850 12 1 0 1.552897 1.241167 2.225007 13 1 0 -0.146970 1.076275 1.693023 14 1 0 1.873815 -0.982983 2.180430 15 1 0 0.114207 -1.201796 1.842336 16 6 0 2.282778 0.770105 -0.664119 17 6 0 2.327381 -0.620093 -0.675105 18 1 0 1.258929 -2.388902 0.018382 19 1 0 1.126362 2.474386 0.017813 20 1 0 2.936008 -1.153081 -1.419004 21 1 0 2.880925 1.352505 -1.378719 22 1 0 0.150118 -1.286714 -1.913793 23 1 0 -0.043895 1.399458 -1.893795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275341 0.8791055 0.6769569 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9716224848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 0.019802 0.001189 0.023405 Ang= 3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491638964891E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655874 0.002200396 0.002288691 2 6 0.008872195 -0.004990104 -0.002067471 3 6 -0.002230174 -0.005046641 0.001730329 4 6 -0.004461954 -0.001070307 -0.000821933 5 8 -0.002018991 0.004195673 -0.001985270 6 8 -0.004068471 -0.000151827 -0.002554741 7 8 0.005625592 0.004493379 0.000136323 8 6 -0.001949466 -0.001293062 -0.000974349 9 6 -0.002495595 0.001029761 -0.001488012 10 6 -0.001495289 0.000616144 0.003243203 11 6 0.002776419 0.000469229 0.000570963 12 1 0.000357122 -0.001303746 0.000042059 13 1 -0.001018887 -0.000030310 0.000018409 14 1 0.001277720 0.001052458 0.000142886 15 1 -0.001006739 0.000684224 0.000470769 16 6 -0.003921191 -0.000901399 -0.000137123 17 6 0.003450894 0.001781611 0.000941402 18 1 0.000942726 -0.000826194 -0.000852440 19 1 -0.000231125 0.000163590 -0.000228685 20 1 0.000651866 -0.000161646 -0.000124852 21 1 -0.000364712 -0.000454769 -0.000065771 22 1 -0.000719635 0.000840323 0.002065318 23 1 0.000371821 -0.001296782 -0.000349705 ------------------------------------------------------------------- Cartesian Forces: Max 0.008872195 RMS 0.002296670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007271595 RMS 0.001408313 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06640 0.00126 0.00396 0.01147 0.01459 Eigenvalues --- 0.01840 0.01923 0.01997 0.02322 0.02472 Eigenvalues --- 0.02557 0.02954 0.03246 0.03645 0.03721 Eigenvalues --- 0.03782 0.04198 0.04548 0.05079 0.05175 Eigenvalues --- 0.05464 0.06587 0.06823 0.07064 0.07343 Eigenvalues --- 0.07730 0.08236 0.08695 0.08739 0.09880 Eigenvalues --- 0.10713 0.11356 0.12532 0.13886 0.15624 Eigenvalues --- 0.15830 0.17138 0.18458 0.19331 0.24103 Eigenvalues --- 0.25001 0.26998 0.27206 0.28891 0.30703 Eigenvalues --- 0.31300 0.31369 0.31448 0.32438 0.32667 Eigenvalues --- 0.32681 0.32815 0.33054 0.33172 0.34073 Eigenvalues --- 0.34080 0.35356 0.37427 0.40091 0.43187 Eigenvalues --- 0.55177 0.96258 0.991701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D19 D6 D3 1 0.53380 0.45075 0.18161 -0.17434 -0.15659 R5 D20 D8 D86 D78 1 -0.14835 0.14440 -0.13636 0.13202 -0.12825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00282 -0.01755 -0.00361 -0.06640 2 R2 -0.02620 -0.02583 -0.00030 0.00126 3 R3 0.00096 -0.01087 -0.00256 0.00396 4 R4 0.15821 0.12203 -0.00029 0.01147 5 R5 0.06663 -0.14835 0.00027 0.01459 6 R6 -0.31247 0.53380 -0.00076 0.01840 7 R7 0.01312 -0.01490 0.00064 0.01923 8 R8 0.00811 -0.00384 -0.00012 0.01997 9 R9 -0.36146 0.45075 0.00036 0.02322 10 R10 0.01240 -0.00919 0.00095 0.02472 11 R11 -0.00486 -0.01537 0.00033 0.02557 12 R12 0.00081 -0.01432 0.00041 0.02954 13 R13 0.30373 0.00529 -0.00058 0.03246 14 R14 0.02806 -0.00944 0.00008 0.03645 15 R15 0.00702 -0.01682 0.00018 0.03721 16 R16 -0.00280 -0.00144 -0.00004 0.03782 17 R17 -0.00110 -0.00294 0.00044 0.04198 18 R18 0.05952 -0.10412 0.00030 0.04548 19 R19 0.00708 -0.00304 -0.00028 0.05079 20 R20 0.01673 -0.02632 0.00060 0.05175 21 R21 0.05334 -0.11228 0.00058 0.05464 22 R22 0.00735 -0.00403 0.00034 0.06587 23 R23 -0.00265 -0.00278 0.00037 0.06823 24 R24 0.00876 0.00135 0.00041 0.07064 25 R25 -0.02847 0.08414 0.00059 0.07343 26 R26 -0.00264 -0.00007 0.00077 0.07730 27 R27 -0.00267 0.00070 -0.00040 0.08236 28 A1 0.00848 -0.00232 0.00007 0.08695 29 A2 0.00177 0.00563 -0.00096 0.08739 30 A3 -0.06576 0.05789 -0.00045 0.09880 31 A4 -0.01027 -0.00361 -0.00060 0.10713 32 A5 0.00642 -0.01453 -0.00005 0.11356 33 A6 -0.01497 0.02182 -0.00014 0.12532 34 A7 0.07381 -0.07982 -0.00045 0.13886 35 A8 -0.01469 0.02384 -0.00008 0.15624 36 A9 0.01944 -0.02372 -0.00028 0.15830 37 A10 -0.04939 0.03443 -0.00017 0.17138 38 A11 0.08675 -0.07911 -0.00039 0.18458 39 A12 -0.00906 0.00902 0.00085 0.19331 40 A13 -0.00089 0.00212 -0.00010 0.24103 41 A14 -0.05434 0.03237 0.00031 0.25001 42 A15 0.06581 -0.03726 0.00114 0.26998 43 A16 -0.03341 0.01904 -0.00096 0.27206 44 A17 0.09940 -0.06694 0.00202 0.28891 45 A18 -0.00301 -0.00365 -0.00330 0.30703 46 A19 0.00030 0.00584 0.00021 0.31300 47 A20 0.00273 -0.00259 0.00037 0.31369 48 A21 0.01930 -0.02407 0.00017 0.31448 49 A22 -0.02868 -0.00999 0.00111 0.32438 50 A23 -0.01208 0.01353 -0.00123 0.32667 51 A24 0.00566 0.00185 -0.00065 0.32681 52 A25 -0.00611 0.00646 -0.00013 0.32815 53 A26 0.00116 -0.00616 0.00015 0.33054 54 A27 0.00576 -0.00696 -0.00047 0.33172 55 A28 0.00710 -0.01052 -0.00049 0.34073 56 A29 0.04710 -0.04852 -0.00012 0.34080 57 A30 0.08551 -0.04366 0.00389 0.35356 58 A31 0.02042 -0.01220 -0.00088 0.37427 59 A32 -0.04798 0.02815 0.00212 0.40091 60 A33 -0.00395 0.00687 0.00160 0.43187 61 A34 -0.01440 0.00999 0.01322 0.55177 62 A35 0.04341 -0.04644 0.00029 0.96258 63 A36 0.07383 -0.07174 0.01049 0.99170 64 A37 0.05075 -0.04418 0.000001000.00000 65 A38 -0.04452 0.03626 0.000001000.00000 66 A39 -0.00631 0.01220 0.000001000.00000 67 A40 -0.01069 0.01090 0.000001000.00000 68 A41 -0.02241 0.02466 0.000001000.00000 69 A42 0.00667 -0.02092 0.000001000.00000 70 A43 0.01358 -0.00612 0.000001000.00000 71 A44 0.00543 -0.01758 0.000001000.00000 72 A45 -0.00027 0.00849 0.000001000.00000 73 A46 -0.00202 0.00967 0.000001000.00000 74 A47 -0.07131 0.03557 0.000001000.00000 75 A48 -0.08374 0.05246 0.000001000.00000 76 A49 -0.01502 0.01366 0.000001000.00000 77 A50 -0.00665 0.01007 0.000001000.00000 78 A51 0.02624 -0.02121 0.000001000.00000 79 A52 -0.02178 0.02195 0.000001000.00000 80 A53 -0.00417 0.00710 0.000001000.00000 81 A54 0.03016 -0.02620 0.000001000.00000 82 D1 0.00378 0.03302 0.000001000.00000 83 D2 0.04925 -0.01759 0.000001000.00000 84 D3 0.19500 -0.15659 0.000001000.00000 85 D4 0.00270 0.01527 0.000001000.00000 86 D5 0.04817 -0.03534 0.000001000.00000 87 D6 0.19392 -0.17434 0.000001000.00000 88 D7 -0.05402 0.05326 0.000001000.00000 89 D8 0.13720 -0.13636 0.000001000.00000 90 D9 -0.01053 -0.03554 0.000001000.00000 91 D10 -0.00981 -0.02175 0.000001000.00000 92 D11 0.05031 -0.05061 0.000001000.00000 93 D12 0.05060 -0.04423 0.000001000.00000 94 D13 0.00451 -0.01698 0.000001000.00000 95 D14 0.07429 -0.05419 0.000001000.00000 96 D15 0.17804 -0.12497 0.000001000.00000 97 D16 -0.08009 0.07331 0.000001000.00000 98 D17 -0.01031 0.03610 0.000001000.00000 99 D18 0.09344 -0.03468 0.000001000.00000 100 D19 -0.18818 0.18161 0.000001000.00000 101 D20 -0.11840 0.14440 0.000001000.00000 102 D21 -0.01465 0.07362 0.000001000.00000 103 D22 -0.01606 -0.01432 0.000001000.00000 104 D23 0.00539 -0.02733 0.000001000.00000 105 D24 0.00161 -0.02464 0.000001000.00000 106 D25 0.00167 -0.02811 0.000001000.00000 107 D26 0.02312 -0.04112 0.000001000.00000 108 D27 0.01934 -0.03844 0.000001000.00000 109 D28 -0.01518 -0.02522 0.000001000.00000 110 D29 0.00627 -0.03824 0.000001000.00000 111 D30 0.00249 -0.03555 0.000001000.00000 112 D31 -0.01156 -0.00412 0.000001000.00000 113 D32 -0.01207 0.01721 0.000001000.00000 114 D33 -0.03380 0.00538 0.000001000.00000 115 D34 -0.03431 0.02671 0.000001000.00000 116 D35 -0.18136 0.10152 0.000001000.00000 117 D36 -0.18187 0.12285 0.000001000.00000 118 D37 0.01495 -0.03776 0.000001000.00000 119 D38 -0.00411 -0.02919 0.000001000.00000 120 D39 0.00265 -0.03026 0.000001000.00000 121 D40 0.03169 -0.04240 0.000001000.00000 122 D41 0.01262 -0.03383 0.000001000.00000 123 D42 0.01938 -0.03490 0.000001000.00000 124 D43 0.03278 -0.04561 0.000001000.00000 125 D44 0.01372 -0.03704 0.000001000.00000 126 D45 0.02047 -0.03812 0.000001000.00000 127 D46 0.01301 0.02588 0.000001000.00000 128 D47 -0.03453 0.06804 0.000001000.00000 129 D48 0.01339 0.00910 0.000001000.00000 130 D49 -0.03415 0.05127 0.000001000.00000 131 D50 -0.04597 -0.00620 0.000001000.00000 132 D51 -0.00104 0.03411 0.000001000.00000 133 D52 -0.11800 0.10788 0.000001000.00000 134 D53 0.04623 -0.00369 0.000001000.00000 135 D54 -0.00333 0.03623 0.000001000.00000 136 D55 -0.12029 0.11001 0.000001000.00000 137 D56 0.04394 -0.00157 0.000001000.00000 138 D57 0.00513 0.02816 0.000001000.00000 139 D58 -0.11183 0.10193 0.000001000.00000 140 D59 0.05240 -0.00964 0.000001000.00000 141 D60 -0.02220 0.00896 0.000001000.00000 142 D61 -0.02472 -0.01199 0.000001000.00000 143 D62 -0.01559 -0.01609 0.000001000.00000 144 D63 -0.02229 0.00208 0.000001000.00000 145 D64 -0.02481 -0.01887 0.000001000.00000 146 D65 -0.01569 -0.02297 0.000001000.00000 147 D66 -0.03466 0.02202 0.000001000.00000 148 D67 -0.03718 0.00107 0.000001000.00000 149 D68 -0.02805 -0.00303 0.000001000.00000 150 D69 0.04410 -0.03929 0.000001000.00000 151 D70 0.07495 -0.02605 0.000001000.00000 152 D71 0.14066 -0.11651 0.000001000.00000 153 D72 0.17151 -0.10326 0.000001000.00000 154 D73 -0.02844 -0.00072 0.000001000.00000 155 D74 0.00242 0.01252 0.000001000.00000 156 D75 0.05737 -0.02665 0.000001000.00000 157 D76 0.05885 -0.00359 0.000001000.00000 158 D77 0.05836 -0.00965 0.000001000.00000 159 D78 0.15733 -0.12825 0.000001000.00000 160 D79 0.15881 -0.10519 0.000001000.00000 161 D80 0.15831 -0.11126 0.000001000.00000 162 D81 -0.02366 0.04657 0.000001000.00000 163 D82 -0.02218 0.06963 0.000001000.00000 164 D83 -0.02267 0.06356 0.000001000.00000 165 D84 -0.06160 0.04284 0.000001000.00000 166 D85 -0.09224 0.02665 0.000001000.00000 167 D86 -0.14716 0.13202 0.000001000.00000 168 D87 -0.17779 0.11582 0.000001000.00000 169 D88 0.04200 -0.05175 0.000001000.00000 170 D89 0.01136 -0.06795 0.000001000.00000 171 D90 -0.01866 -0.00370 0.000001000.00000 172 D91 0.02649 0.00035 0.000001000.00000 173 D92 0.00062 -0.03743 0.000001000.00000 174 D93 0.04577 -0.03338 0.000001000.00000 175 D94 -0.00455 -0.02638 0.000001000.00000 176 D95 0.04061 -0.02233 0.000001000.00000 177 D96 -0.00576 -0.00959 0.000001000.00000 178 D97 0.02126 0.00991 0.000001000.00000 179 D98 -0.03298 -0.02621 0.000001000.00000 180 D99 -0.00597 -0.00671 0.000001000.00000 RFO step: Lambda0=1.960520898D-04 Lambda=-1.89176192D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02870789 RMS(Int)= 0.00063785 Iteration 2 RMS(Cart)= 0.00061103 RMS(Int)= 0.00032014 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00032014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79381 0.00595 0.00000 0.02003 0.01978 2.81359 R2 2.65638 0.00628 0.00000 0.01721 0.01661 2.67299 R3 2.30255 0.00707 0.00000 0.00821 0.00821 2.31076 R4 4.82420 -0.00089 0.00000 -0.08904 -0.08894 4.73527 R5 2.66076 0.00727 0.00000 0.00066 0.00066 2.66142 R6 4.16106 -0.00194 0.00000 0.03326 0.03332 4.19438 R7 2.06099 0.00089 0.00000 0.00149 0.00149 2.06248 R8 2.81056 0.00517 0.00000 0.01189 0.01209 2.82264 R9 4.01541 -0.00085 0.00000 0.11044 0.11012 4.12553 R10 2.06643 0.00058 0.00000 -0.00140 -0.00140 2.06504 R11 2.65280 0.00611 0.00000 0.01745 0.01718 2.66999 R12 2.30364 0.00470 0.00000 0.00574 0.00574 2.30938 R13 5.44724 0.00091 0.00000 -0.06291 -0.06270 5.38455 R14 2.81986 -0.00030 0.00000 -0.01377 -0.01357 2.80629 R15 2.86796 0.00472 0.00000 0.01485 0.01521 2.88317 R16 2.12676 0.00052 0.00000 0.00200 0.00200 2.12876 R17 2.12231 0.00062 0.00000 0.00220 0.00220 2.12451 R18 2.64331 0.00047 0.00000 -0.02111 -0.02099 2.62232 R19 2.08378 0.00020 0.00000 -0.00189 -0.00189 2.08189 R20 2.81238 0.00113 0.00000 -0.00845 -0.00870 2.80368 R21 2.63778 -0.00005 0.00000 -0.01651 -0.01659 2.62119 R22 2.08172 -0.00006 0.00000 -0.00210 -0.00210 2.07961 R23 2.12897 0.00041 0.00000 0.00017 0.00017 2.12914 R24 2.12089 0.00123 0.00000 -0.00049 -0.00010 2.12080 R25 2.62853 0.00488 0.00000 0.01946 0.01951 2.64803 R26 2.07666 0.00049 0.00000 0.00086 0.00086 2.07751 R27 2.07688 0.00038 0.00000 0.00040 0.00040 2.07729 A1 1.90605 -0.00141 0.00000 -0.00563 -0.00552 1.90053 A2 2.35672 0.00002 0.00000 -0.00213 -0.00216 2.35456 A3 1.63213 -0.00087 0.00000 -0.01656 -0.01715 1.61498 A4 2.02022 0.00140 0.00000 0.00735 0.00704 2.02726 A5 1.54766 0.00062 0.00000 0.03140 0.03175 1.57941 A6 1.87240 0.00020 0.00000 0.00058 0.00054 1.87294 A7 1.70324 0.00002 0.00000 0.02210 0.02198 1.72522 A8 2.11935 -0.00028 0.00000 -0.01360 -0.01374 2.10561 A9 1.87777 -0.00008 0.00000 -0.00755 -0.00779 1.86997 A10 2.20753 -0.00010 0.00000 0.00160 0.00146 2.20899 A11 1.53070 0.00040 0.00000 0.01091 0.01129 1.54200 A12 1.85723 0.00069 0.00000 0.00839 0.00823 1.86547 A13 1.86934 -0.00003 0.00000 0.00478 0.00448 1.87382 A14 2.19030 0.00001 0.00000 0.01641 0.01553 2.20583 A15 1.77182 -0.00089 0.00000 -0.01653 -0.01649 1.75533 A16 2.08408 -0.00020 0.00000 0.01577 0.01406 2.09814 A17 1.60172 -0.00006 0.00000 -0.05504 -0.05445 1.54727 A18 1.90845 -0.00129 0.00000 -0.00686 -0.00695 1.90150 A19 2.34863 0.00017 0.00000 0.00247 0.00214 2.35076 A20 2.02587 0.00113 0.00000 0.00525 0.00491 2.03078 A21 1.87897 0.00182 0.00000 0.00366 0.00382 1.88279 A22 1.78637 0.00020 0.00000 -0.00639 -0.00680 1.77958 A23 1.97547 0.00041 0.00000 0.00912 0.00895 1.98442 A24 1.88434 -0.00055 0.00000 -0.01607 -0.01579 1.86854 A25 1.93510 -0.00065 0.00000 -0.01089 -0.01114 1.92396 A26 1.90584 0.00014 0.00000 -0.00018 -0.00034 1.90549 A27 1.91781 0.00031 0.00000 0.00900 0.00933 1.92714 A28 1.83980 0.00034 0.00000 0.00862 0.00847 1.84827 A29 1.73416 0.00029 0.00000 0.00293 0.00234 1.73650 A30 1.65729 -0.00059 0.00000 -0.03217 -0.03178 1.62551 A31 1.70384 0.00029 0.00000 -0.01214 -0.01196 1.69188 A32 2.09088 -0.00035 0.00000 0.00117 0.00088 2.09176 A33 2.01796 0.00027 0.00000 0.00250 0.00248 2.02044 A34 2.09139 0.00010 0.00000 0.01446 0.01385 2.10524 A35 1.76927 0.00013 0.00000 -0.01358 -0.01414 1.75512 A36 1.59489 0.00009 0.00000 0.00386 0.00408 1.59896 A37 1.67286 0.00021 0.00000 0.00799 0.00831 1.68117 A38 2.07711 -0.00024 0.00000 0.00764 0.00751 2.08462 A39 2.03309 -0.00002 0.00000 -0.00054 -0.00041 2.03268 A40 2.11389 0.00011 0.00000 -0.00669 -0.00666 2.10723 A41 1.97927 -0.00005 0.00000 0.00152 0.00090 1.98018 A42 1.89194 0.00037 0.00000 0.01026 0.01014 1.90209 A43 1.93112 0.00015 0.00000 -0.01843 -0.01770 1.91342 A44 1.86904 -0.00036 0.00000 0.00350 0.00377 1.87282 A45 1.92401 0.00020 0.00000 0.00614 0.00599 1.93000 A46 1.86345 -0.00035 0.00000 -0.00231 -0.00252 1.86092 A47 1.76780 0.00069 0.00000 0.05983 0.06005 1.82785 A48 1.85484 0.00027 0.00000 0.05975 0.05973 1.91457 A49 2.06012 0.00042 0.00000 0.00147 0.00146 2.06159 A50 2.10571 -0.00045 0.00000 -0.00051 -0.00053 2.10518 A51 2.10261 0.00010 0.00000 -0.00334 -0.00340 2.09920 A52 2.05601 -0.00004 0.00000 0.00980 0.00964 2.06564 A53 2.11090 -0.00029 0.00000 -0.00489 -0.00483 2.10607 A54 2.10342 0.00035 0.00000 -0.00525 -0.00514 2.09828 D1 0.00393 -0.00046 0.00000 -0.00596 -0.00591 -0.00198 D2 1.94375 -0.00049 0.00000 -0.00545 -0.00564 1.93811 D3 -2.73461 -0.00004 0.00000 0.01896 0.01870 -2.71590 D4 3.12264 0.00048 0.00000 -0.03065 -0.03042 3.09222 D5 -1.22073 0.00045 0.00000 -0.03014 -0.03015 -1.25088 D6 0.38410 0.00089 0.00000 -0.00573 -0.00581 0.37829 D7 -1.56107 0.00048 0.00000 -0.00294 -0.00284 -1.56390 D8 1.98358 0.00090 0.00000 0.02198 0.02178 2.00536 D9 0.03047 0.00022 0.00000 0.00367 0.00357 0.03404 D10 -3.09316 -0.00050 0.00000 0.02314 0.02300 -3.07016 D11 0.10359 -0.00049 0.00000 -0.01917 -0.01929 0.08430 D12 2.46046 -0.00045 0.00000 -0.01979 -0.02005 2.44040 D13 -0.03456 0.00047 0.00000 0.00549 0.00555 -0.02900 D14 1.84978 -0.00025 0.00000 -0.00761 -0.00770 1.84209 D15 -2.60041 -0.00035 0.00000 -0.06851 -0.06877 -2.66918 D16 -1.85153 0.00040 0.00000 -0.01653 -0.01619 -1.86772 D17 0.03281 -0.00032 0.00000 -0.02963 -0.02944 0.00337 D18 1.86580 -0.00042 0.00000 -0.09054 -0.09052 1.77529 D19 2.67772 -0.00001 0.00000 -0.02561 -0.02550 2.65222 D20 -1.72112 -0.00074 0.00000 -0.03871 -0.03875 -1.75988 D21 0.11187 -0.00084 0.00000 -0.09962 -0.09983 0.01204 D22 -0.91210 -0.00018 0.00000 0.02888 0.02909 -0.88301 D23 -3.00610 0.00003 0.00000 0.02202 0.02241 -2.98369 D24 1.15697 -0.00011 0.00000 0.02752 0.02777 1.18474 D25 1.02333 0.00002 0.00000 0.03614 0.03611 1.05944 D26 -1.07067 0.00023 0.00000 0.02927 0.02944 -1.04123 D27 3.09240 0.00009 0.00000 0.03478 0.03480 3.12720 D28 -3.03108 0.00005 0.00000 0.04041 0.04028 -2.99080 D29 1.15811 0.00026 0.00000 0.03355 0.03361 1.19171 D30 -0.96201 0.00012 0.00000 0.03905 0.03897 -0.92304 D31 0.05471 -0.00042 0.00000 -0.00363 -0.00374 0.05097 D32 -3.06155 -0.00077 0.00000 -0.04882 -0.04907 -3.11062 D33 -1.89826 -0.00026 0.00000 -0.00510 -0.00476 -1.90302 D34 1.26866 -0.00061 0.00000 -0.05030 -0.05009 1.21857 D35 2.66246 0.00040 0.00000 0.06543 0.06581 2.72827 D36 -0.45381 0.00005 0.00000 0.02023 0.02048 -0.43333 D37 -1.11378 0.00051 0.00000 0.03513 0.03537 -1.07842 D38 1.00368 0.00006 0.00000 0.02903 0.02918 1.03286 D39 3.11586 0.00009 0.00000 0.03494 0.03529 -3.13203 D40 0.83000 0.00089 0.00000 0.03920 0.03913 0.86913 D41 2.94746 0.00044 0.00000 0.03309 0.03294 2.98040 D42 -1.22354 0.00047 0.00000 0.03901 0.03906 -1.18449 D43 2.93328 0.00054 0.00000 0.03888 0.03914 2.97242 D44 -1.23244 0.00009 0.00000 0.03278 0.03295 -1.19949 D45 0.87974 0.00012 0.00000 0.03869 0.03907 0.91880 D46 -0.05228 0.00009 0.00000 0.00006 0.00016 -0.05212 D47 1.07424 -0.00043 0.00000 -0.01490 -0.01497 1.05927 D48 3.06922 0.00036 0.00000 0.03590 0.03612 3.10534 D49 -2.08744 -0.00016 0.00000 0.02094 0.02099 -2.06645 D50 -0.34277 -0.00035 0.00000 0.01551 0.01605 -0.32672 D51 1.24906 -0.00061 0.00000 -0.04690 -0.04656 1.20250 D52 -0.51829 0.00002 0.00000 -0.01087 -0.01059 -0.52888 D53 3.05003 -0.00005 0.00000 -0.05853 -0.05831 2.99172 D54 -2.92244 -0.00056 0.00000 -0.05249 -0.05233 -2.97477 D55 1.59340 0.00007 0.00000 -0.01646 -0.01637 1.57704 D56 -1.12146 0.00000 0.00000 -0.06412 -0.06409 -1.18555 D57 -0.91526 -0.00082 0.00000 -0.05719 -0.05691 -0.97218 D58 -2.68261 -0.00019 0.00000 -0.02116 -0.02095 -2.70356 D59 0.88571 -0.00025 0.00000 -0.06882 -0.06867 0.81705 D60 -0.10387 0.00036 0.00000 0.04588 0.04613 -0.05774 D61 1.96920 0.00013 0.00000 0.05814 0.05839 2.02760 D62 -2.27615 0.00001 0.00000 0.05104 0.05129 -2.22486 D63 -2.20337 0.00070 0.00000 0.06043 0.06060 -2.14277 D64 -0.13029 0.00047 0.00000 0.07269 0.07286 -0.05743 D65 1.90754 0.00035 0.00000 0.06559 0.06576 1.97329 D66 2.06987 0.00003 0.00000 0.04520 0.04535 2.11522 D67 -2.14024 -0.00019 0.00000 0.05746 0.05761 -2.08263 D68 -0.10241 -0.00031 0.00000 0.05036 0.05051 -0.05190 D69 -1.18512 -0.00027 0.00000 -0.00955 -0.00937 -1.19448 D70 1.77366 0.00018 0.00000 -0.02447 -0.02431 1.74935 D71 0.62576 -0.00038 0.00000 -0.02549 -0.02569 0.60007 D72 -2.69865 0.00007 0.00000 -0.04040 -0.04064 -2.73929 D73 -2.96054 -0.00028 0.00000 0.02108 0.02140 -2.93914 D74 -0.00176 0.00017 0.00000 0.00617 0.00645 0.00469 D75 -1.04678 -0.00043 0.00000 -0.05625 -0.05609 -1.10288 D76 -3.13300 -0.00062 0.00000 -0.07227 -0.07186 3.07833 D77 1.12934 -0.00011 0.00000 -0.07467 -0.07413 1.05521 D78 0.66409 -0.00031 0.00000 -0.05755 -0.05761 0.60649 D79 -1.42212 -0.00051 0.00000 -0.07357 -0.07337 -1.49549 D80 2.84022 0.00000 0.00000 -0.07597 -0.07564 2.76458 D81 -2.83564 -0.00074 0.00000 -0.05782 -0.05777 -2.89341 D82 1.36134 -0.00093 0.00000 -0.07384 -0.07354 1.28779 D83 -0.65951 -0.00042 0.00000 -0.07624 -0.07581 -0.73532 D84 1.20317 0.00006 0.00000 0.00931 0.00912 1.21229 D85 -1.76771 -0.00011 0.00000 0.01206 0.01181 -1.75590 D86 -0.60884 -0.00010 0.00000 0.02154 0.02191 -0.58693 D87 2.70346 -0.00028 0.00000 0.02429 0.02460 2.72806 D88 2.90795 0.00037 0.00000 0.02034 0.02060 2.92855 D89 -0.06293 0.00020 0.00000 0.02309 0.02329 -0.03964 D90 1.40708 0.00074 0.00000 0.02057 0.02155 1.42863 D91 0.88996 -0.00068 0.00000 0.00220 0.00184 0.89179 D92 -0.79639 0.00054 0.00000 0.02759 0.02891 -0.76748 D93 -1.31352 -0.00087 0.00000 0.00921 0.00920 -1.30431 D94 -2.82075 0.00106 0.00000 0.02157 0.02276 -2.79799 D95 2.94531 -0.00036 0.00000 0.00320 0.00305 2.94836 D96 -0.04690 0.00043 0.00000 0.01747 0.01754 -0.02937 D97 2.92474 0.00054 0.00000 0.01476 0.01488 2.93962 D98 -3.00602 0.00004 0.00000 0.03205 0.03212 -2.97390 D99 -0.03437 0.00015 0.00000 0.02934 0.02946 -0.00491 Item Value Threshold Converged? Maximum Force 0.007272 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.114020 0.001800 NO RMS Displacement 0.028677 0.001200 NO Predicted change in Energy=-1.060223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991884 5.366387 0.475447 2 6 0 -3.020084 3.940685 0.903659 3 6 0 -4.257360 3.405176 0.496392 4 6 0 -5.018098 4.515093 -0.152017 5 8 0 -4.205729 5.670651 -0.183920 6 8 0 -6.129528 4.619381 -0.649317 7 8 0 -2.201950 6.290889 0.604071 8 6 0 -3.333561 3.131482 -2.170557 9 6 0 -3.875663 2.120791 -1.227197 10 6 0 -1.475249 3.139767 -0.474206 11 6 0 -1.964236 3.672032 -1.769886 12 1 0 -3.254685 2.634182 -3.178255 13 1 0 -4.065649 3.974851 -2.299793 14 1 0 -1.211448 3.382604 -2.556640 15 1 0 -1.992754 4.793771 -1.750056 16 6 0 -3.007968 1.300656 -0.520011 17 6 0 -1.776718 1.834052 -0.116158 18 1 0 -0.622353 3.665234 -0.018665 19 1 0 -4.920187 1.816140 -1.400040 20 1 0 -1.146458 1.289626 0.601288 21 1 0 -3.348848 0.332762 -0.125544 22 1 0 -2.406972 3.598610 1.739283 23 1 0 -4.789845 2.574049 0.965256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488888 0.000000 3 C 2.334142 1.408363 0.000000 4 C 2.285597 2.331621 1.493678 0.000000 5 O 1.414483 2.362491 2.365982 1.412896 0.000000 6 O 3.415834 3.541327 2.508377 1.222072 2.241153 7 O 1.222802 2.506502 3.544523 3.414061 2.240705 8 C 3.480356 3.194351 2.835653 2.970950 3.339878 9 C 3.770139 2.929944 2.183138 2.862490 3.714684 10 C 2.856547 2.219571 2.958486 3.814067 3.734323 11 C 2.994731 2.887010 3.235064 3.557291 3.396183 12 H 4.569851 4.292319 3.886234 3.975621 4.369287 13 H 3.285012 3.369937 2.860059 2.410801 2.715195 14 H 4.037189 3.944146 4.312666 4.642772 4.453166 15 H 2.505795 2.970751 3.478960 3.432797 2.849379 16 C 4.185852 2.999456 2.650105 3.809022 4.543616 17 C 3.782065 2.650262 2.999538 4.206639 4.541385 18 H 2.958504 2.583732 3.680515 4.479131 4.109695 19 H 4.454218 3.664848 2.561412 2.975147 4.104468 20 H 4.476763 3.260371 3.763544 5.095165 5.400840 21 H 5.081927 3.766225 3.263728 4.503220 5.406543 22 H 2.250431 1.091417 2.237438 3.351856 3.350760 23 H 3.357042 2.236860 1.092770 2.251234 3.354212 6 7 8 9 10 6 O 0.000000 7 O 4.448684 0.000000 8 C 3.513608 4.354417 0.000000 9 C 3.414206 4.852274 1.485025 0.000000 10 C 4.886945 3.408863 2.516148 2.714276 0.000000 11 C 4.416197 3.542681 1.525707 2.520795 1.483645 12 H 4.312918 5.365234 1.126492 2.110879 3.276261 13 H 2.720127 4.155699 1.124244 2.150371 3.277241 14 H 5.418026 4.407869 2.171517 3.233826 2.113076 15 H 4.284266 2.797684 2.176647 3.311125 2.152054 16 C 4.557937 5.178383 2.486410 1.387670 2.394505 17 C 5.195119 4.534638 2.885765 2.392111 1.387074 18 H 5.624686 3.126818 3.502311 3.798668 1.100484 19 H 3.143923 5.606126 2.200273 1.101689 3.804833 20 H 6.122276 5.111428 3.982333 3.388621 2.165135 21 H 5.136304 6.111218 3.466287 2.165230 3.392818 22 H 4.539252 2.929011 4.045197 3.625052 2.445031 23 H 2.930013 4.543408 3.502116 2.418268 3.657682 11 12 13 14 15 11 C 0.000000 12 H 2.173911 0.000000 13 H 2.188249 1.796316 0.000000 14 H 1.126695 2.263042 2.926293 0.000000 15 H 1.122277 2.880286 2.295590 1.803444 0.000000 16 C 2.876627 2.984195 3.381957 3.421965 3.839990 17 C 2.479546 3.492997 3.819750 2.945080 3.387659 18 H 2.206235 4.239722 4.141943 2.620730 2.479780 19 H 3.509810 2.570046 2.489945 4.188828 4.190306 20 H 3.459347 4.531820 4.914100 3.789101 4.303960 21 H 3.971363 3.824192 4.301857 4.447498 4.937472 22 H 3.537749 5.082412 4.382568 4.464402 3.711532 23 H 4.082968 4.419164 3.625914 5.085512 4.485956 16 17 18 19 20 16 C 0.000000 17 C 1.401280 0.000000 18 H 3.396135 2.166862 0.000000 19 H 2.167200 3.395596 4.878394 0.000000 20 H 2.173167 1.099253 2.510486 4.303901 0.000000 21 H 1.099373 2.173833 4.307037 2.508756 2.508863 22 H 3.278139 2.636957 2.505930 4.398727 2.866240 23 H 2.646249 3.285724 4.418911 2.487175 3.880269 21 22 23 21 H 0.000000 22 H 3.876915 0.000000 23 H 2.879181 2.706830 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409771 -1.161293 -0.225478 2 6 0 -0.305936 -0.694617 -1.108963 3 6 0 -0.323229 0.713550 -1.093007 4 6 0 -1.469405 1.123525 -0.227400 5 8 0 -2.074132 -0.034011 0.311756 6 8 0 -1.953992 2.194507 0.106716 7 8 0 -1.865472 -2.253234 0.083142 8 6 0 0.969941 0.764565 1.430093 9 6 0 1.359534 1.371887 0.132143 10 6 0 1.418948 -1.341736 0.128982 11 6 0 1.045490 -0.759229 1.441391 12 1 0 1.670377 1.175578 2.210760 13 1 0 -0.058338 1.108467 1.727242 14 1 0 1.827177 -1.081888 2.185902 15 1 0 0.068960 -1.182518 1.797370 16 6 0 2.293524 0.737462 -0.674576 17 6 0 2.310650 -0.663639 -0.688957 18 1 0 1.255817 -2.423342 0.008226 19 1 0 1.178385 2.454356 0.036407 20 1 0 2.896903 -1.202082 -1.447075 21 1 0 2.869677 1.306466 -1.418150 22 1 0 0.071435 -1.331190 -1.911183 23 1 0 0.029887 1.375220 -1.887770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145330 0.8692387 0.6682402 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4064434030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.000407 -0.003484 0.014005 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502326659036E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001862338 0.002877020 0.001101926 2 6 -0.009528158 0.000339216 -0.001689463 3 6 0.003177393 0.010350901 0.008703447 4 6 0.002990091 -0.000882271 -0.004727838 5 8 0.000647740 -0.003473610 0.002778236 6 8 0.004495207 0.000286939 0.002809253 7 8 -0.003679286 -0.005175045 -0.002397093 8 6 0.001465903 0.002585686 -0.002259549 9 6 0.000398645 -0.005966050 -0.004655570 10 6 0.004136190 -0.004729205 -0.000391188 11 6 -0.004903800 0.001851802 -0.002776047 12 1 0.000670748 0.000174122 -0.000181364 13 1 0.000736197 0.000537449 0.000343052 14 1 -0.000010848 0.000374702 0.000253251 15 1 0.000108715 0.001036191 0.000621569 16 6 -0.003813949 -0.000089431 0.001693507 17 6 0.002970540 0.001287482 0.001736528 18 1 0.000822601 0.000601017 0.000026712 19 1 -0.000642928 -0.000139549 0.000112141 20 1 -0.000111694 -0.000575861 0.000329229 21 1 0.000542434 -0.000497306 0.000043477 22 1 0.000784007 -0.000610428 -0.000895766 23 1 0.000606591 -0.000163771 -0.000578453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010350901 RMS 0.002976858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007590046 RMS 0.001318244 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 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07360 0.00106 0.00258 0.01164 0.01469 Eigenvalues --- 0.01799 0.01919 0.01998 0.02310 0.02451 Eigenvalues --- 0.02612 0.03031 0.03180 0.03581 0.03723 Eigenvalues --- 0.03804 0.04177 0.04573 0.05072 0.05188 Eigenvalues --- 0.05442 0.06633 0.06899 0.07160 0.07350 Eigenvalues --- 0.07667 0.08322 0.08678 0.08795 0.09985 Eigenvalues --- 0.10692 0.11492 0.12601 0.13949 0.15586 Eigenvalues --- 0.15819 0.17115 0.18454 0.19316 0.24187 Eigenvalues --- 0.25003 0.27042 0.27246 0.28911 0.30782 Eigenvalues --- 0.31300 0.31369 0.31448 0.32453 0.32599 Eigenvalues --- 0.32679 0.32818 0.33054 0.33185 0.34077 Eigenvalues --- 0.34080 0.35408 0.37525 0.40158 0.43230 Eigenvalues --- 0.55734 0.96260 0.994051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D36 R5 1 0.52220 0.49540 -0.16673 0.15985 -0.15478 D6 D35 D19 D78 D8 1 -0.14463 0.14233 0.14177 -0.13500 -0.13432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00068 -0.01425 0.00743 -0.07360 2 R2 -0.02822 -0.02682 -0.00053 0.00106 3 R3 0.00004 -0.01261 -0.00158 0.00258 4 R4 0.18205 0.09643 0.00038 0.01164 5 R5 0.06303 -0.15478 0.00005 0.01469 6 R6 -0.29485 0.52220 0.00051 0.01799 7 R7 0.01185 -0.01356 0.00033 0.01919 8 R8 0.00484 -0.00691 -0.00022 0.01998 9 R9 -0.36110 0.49540 0.00051 0.02310 10 R10 0.01160 -0.01052 0.00063 0.02451 11 R11 -0.00712 -0.01646 -0.00101 0.02612 12 R12 0.00019 -0.01553 0.00179 0.03031 13 R13 0.32323 0.06194 -0.00028 0.03180 14 R14 0.02744 -0.00821 0.00017 0.03581 15 R15 0.00469 -0.01471 -0.00071 0.03723 16 R16 -0.00280 -0.00031 0.00180 0.03804 17 R17 -0.00126 -0.00233 0.00047 0.04177 18 R18 0.05798 -0.10685 0.00025 0.04573 19 R19 0.00676 -0.00274 -0.00041 0.05072 20 R20 0.01660 -0.02326 0.00066 0.05188 21 R21 0.05251 -0.11303 0.00156 0.05442 22 R22 0.00700 -0.00329 0.00147 0.06633 23 R23 -0.00235 -0.00333 -0.00018 0.06899 24 R24 0.00831 0.00143 -0.00019 0.07160 25 R25 -0.03034 0.09035 -0.00067 0.07350 26 R26 -0.00254 0.00060 0.00072 0.07667 27 R27 -0.00251 0.00126 0.00007 0.08322 28 A1 0.00962 -0.00290 0.00014 0.08678 29 A2 0.00284 0.00475 -0.00106 0.08795 30 A3 -0.05791 0.04507 0.00009 0.09985 31 A4 -0.01242 -0.00261 0.00024 0.10692 32 A5 -0.00296 -0.02492 0.00008 0.11492 33 A6 -0.01622 0.02014 -0.00056 0.12601 34 A7 0.06862 -0.05475 -0.00004 0.13949 35 A8 -0.01505 0.01460 0.00025 0.15586 36 A9 0.02058 -0.02057 0.00069 0.15819 37 A10 -0.04776 0.03391 0.00048 0.17115 38 A11 0.08023 -0.07137 -0.00069 0.18454 39 A12 -0.00787 0.01215 0.00070 0.19316 40 A13 -0.00328 0.00053 0.00196 0.24187 41 A14 -0.04937 0.03675 0.00056 0.25003 42 A15 0.06470 -0.05305 -0.00012 0.27042 43 A16 -0.02706 0.02266 -0.00289 0.27246 44 A17 0.10146 -0.08592 -0.00242 0.28911 45 A18 -0.00288 -0.00422 0.00364 0.30782 46 A19 0.00057 0.00605 0.00035 0.31300 47 A20 0.00238 -0.00157 0.00007 0.31369 48 A21 0.01797 -0.02436 0.00017 0.31448 49 A22 -0.02183 -0.00172 0.00548 0.32453 50 A23 -0.01325 0.01652 0.00164 0.32599 51 A24 0.00666 -0.00326 -0.00023 0.32679 52 A25 -0.00302 0.00359 0.00295 0.32818 53 A26 0.00159 -0.00872 0.00035 0.33054 54 A27 0.00435 -0.00391 0.00254 0.33185 55 A28 0.00510 -0.00600 0.00130 0.34077 56 A29 0.04546 -0.04211 0.00065 0.34080 57 A30 0.08867 -0.06317 -0.00399 0.35408 58 A31 0.01472 -0.01299 0.00017 0.37525 59 A32 -0.04379 0.02909 -0.00501 0.40158 60 A33 -0.00213 0.00267 0.00174 0.43230 61 A34 -0.01186 0.01409 -0.00504 0.55734 62 A35 0.04383 -0.05132 -0.00099 0.96260 63 A36 0.07028 -0.06028 -0.00913 0.99405 64 A37 0.04512 -0.03488 0.000001000.00000 65 A38 -0.04191 0.03570 0.000001000.00000 66 A39 -0.00590 0.01058 0.000001000.00000 67 A40 -0.01031 0.00699 0.000001000.00000 68 A41 -0.02045 0.02069 0.000001000.00000 69 A42 0.00481 -0.01686 0.000001000.00000 70 A43 0.01568 -0.01194 0.000001000.00000 71 A44 0.00392 -0.01476 0.000001000.00000 72 A45 -0.00146 0.01379 0.000001000.00000 73 A46 -0.00165 0.00788 0.000001000.00000 74 A47 -0.08421 0.05276 0.000001000.00000 75 A48 -0.09826 0.05291 0.000001000.00000 76 A49 -0.01498 0.01284 0.000001000.00000 77 A50 -0.00626 0.01147 0.000001000.00000 78 A51 0.02552 -0.02388 0.000001000.00000 79 A52 -0.02137 0.02220 0.000001000.00000 80 A53 -0.00374 0.00774 0.000001000.00000 81 A54 0.02861 -0.02807 0.000001000.00000 82 D1 0.00471 0.02935 0.000001000.00000 83 D2 0.04947 -0.00881 0.000001000.00000 84 D3 0.18245 -0.12308 0.000001000.00000 85 D4 0.00558 0.00780 0.000001000.00000 86 D5 0.05034 -0.03036 0.000001000.00000 87 D6 0.18332 -0.14463 0.000001000.00000 88 D7 -0.05629 0.01811 0.000001000.00000 89 D8 0.12145 -0.13432 0.000001000.00000 90 D9 -0.00999 -0.03112 0.000001000.00000 91 D10 -0.01101 -0.01434 0.000001000.00000 92 D11 0.05893 -0.02081 0.000001000.00000 93 D12 0.05830 -0.01528 0.000001000.00000 94 D13 0.00261 -0.01589 0.000001000.00000 95 D14 0.07083 -0.07033 0.000001000.00000 96 D15 0.17970 -0.16673 0.000001000.00000 97 D16 -0.07629 0.04584 0.000001000.00000 98 D17 -0.00807 -0.00860 0.000001000.00000 99 D18 0.10081 -0.10501 0.000001000.00000 100 D19 -0.17763 0.14177 0.000001000.00000 101 D20 -0.10940 0.08733 0.000001000.00000 102 D21 -0.00053 -0.00908 0.000001000.00000 103 D22 -0.01754 0.02185 0.000001000.00000 104 D23 0.00294 0.00648 0.000001000.00000 105 D24 -0.00145 0.01173 0.000001000.00000 106 D25 -0.00235 0.01634 0.000001000.00000 107 D26 0.01813 0.00097 0.000001000.00000 108 D27 0.01374 0.00622 0.000001000.00000 109 D28 -0.01950 0.02199 0.000001000.00000 110 D29 0.00098 0.00662 0.000001000.00000 111 D30 -0.00341 0.01187 0.000001000.00000 112 D31 -0.00926 -0.00244 0.000001000.00000 113 D32 -0.00426 0.01507 0.000001000.00000 114 D33 -0.02916 0.01440 0.000001000.00000 115 D34 -0.02417 0.03191 0.000001000.00000 116 D35 -0.18139 0.14233 0.000001000.00000 117 D36 -0.17640 0.15985 0.000001000.00000 118 D37 0.00947 0.00704 0.000001000.00000 119 D38 -0.00784 0.01561 0.000001000.00000 120 D39 -0.00227 0.01703 0.000001000.00000 121 D40 0.02631 -0.00122 0.000001000.00000 122 D41 0.00900 0.00735 0.000001000.00000 123 D42 0.01457 0.00877 0.000001000.00000 124 D43 0.02461 0.00011 0.000001000.00000 125 D44 0.00730 0.00867 0.000001000.00000 126 D45 0.01288 0.01009 0.000001000.00000 127 D46 0.01138 0.02210 0.000001000.00000 128 D47 -0.03141 0.03684 0.000001000.00000 129 D48 0.00743 0.00809 0.000001000.00000 130 D49 -0.03537 0.02284 0.000001000.00000 131 D50 -0.04782 0.03450 0.000001000.00000 132 D51 0.01066 0.01822 0.000001000.00000 133 D52 -0.11035 0.11091 0.000001000.00000 134 D53 0.05108 -0.01828 0.000001000.00000 135 D54 0.00909 0.01522 0.000001000.00000 136 D55 -0.11192 0.10791 0.000001000.00000 137 D56 0.04950 -0.02129 0.000001000.00000 138 D57 0.01722 0.00818 0.000001000.00000 139 D58 -0.10379 0.10087 0.000001000.00000 140 D59 0.05764 -0.02833 0.000001000.00000 141 D60 -0.03464 0.01434 0.000001000.00000 142 D61 -0.03945 -0.00275 0.000001000.00000 143 D62 -0.02991 -0.00957 0.000001000.00000 144 D63 -0.03563 0.01390 0.000001000.00000 145 D64 -0.04044 -0.00320 0.000001000.00000 146 D65 -0.03090 -0.01002 0.000001000.00000 147 D66 -0.04520 0.02846 0.000001000.00000 148 D67 -0.05001 0.01137 0.000001000.00000 149 D68 -0.04047 0.00455 0.000001000.00000 150 D69 0.04293 -0.04490 0.000001000.00000 151 D70 0.07012 -0.04515 0.000001000.00000 152 D71 0.14113 -0.12662 0.000001000.00000 153 D72 0.16832 -0.12687 0.000001000.00000 154 D73 -0.02658 0.00665 0.000001000.00000 155 D74 0.00061 0.00641 0.000001000.00000 156 D75 0.06790 -0.04290 0.000001000.00000 157 D76 0.07179 -0.02441 0.000001000.00000 158 D77 0.07230 -0.03269 0.000001000.00000 159 D78 0.16568 -0.13500 0.000001000.00000 160 D79 0.16957 -0.11651 0.000001000.00000 161 D80 0.17008 -0.12479 0.000001000.00000 162 D81 -0.00671 0.02258 0.000001000.00000 163 D82 -0.00282 0.04107 0.000001000.00000 164 D83 -0.00231 0.03279 0.000001000.00000 165 D84 -0.06217 0.04282 0.000001000.00000 166 D85 -0.08782 0.03341 0.000001000.00000 167 D86 -0.14745 0.13192 0.000001000.00000 168 D87 -0.17310 0.12251 0.000001000.00000 169 D88 0.03192 -0.03362 0.000001000.00000 170 D89 0.00627 -0.04303 0.000001000.00000 171 D90 -0.03052 -0.01428 0.000001000.00000 172 D91 0.02458 -0.01010 0.000001000.00000 173 D92 -0.01454 -0.04202 0.000001000.00000 174 D93 0.04056 -0.03785 0.000001000.00000 175 D94 -0.01750 -0.03611 0.000001000.00000 176 D95 0.03760 -0.03194 0.000001000.00000 177 D96 -0.01059 -0.00067 0.000001000.00000 178 D97 0.01164 0.01234 0.000001000.00000 179 D98 -0.03396 -0.00457 0.000001000.00000 180 D99 -0.01173 0.00845 0.000001000.00000 RFO step: Lambda0=7.419102186D-04 Lambda=-1.63069568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02562487 RMS(Int)= 0.00055407 Iteration 2 RMS(Cart)= 0.00052917 RMS(Int)= 0.00030430 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00030430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81359 -0.00210 0.00000 0.00163 0.00178 2.81537 R2 2.67299 -0.00444 0.00000 -0.01085 -0.01137 2.66162 R3 2.31076 -0.00654 0.00000 -0.00629 -0.00629 2.30447 R4 4.73527 0.00049 0.00000 -0.14185 -0.14173 4.59353 R5 2.66142 -0.00759 0.00000 -0.00182 -0.00176 2.65966 R6 4.19438 0.00328 0.00000 -0.09915 -0.09932 4.09506 R7 2.06248 -0.00005 0.00000 0.00415 0.00415 2.06663 R8 2.82264 -0.00363 0.00000 -0.01487 -0.01501 2.80763 R9 4.12553 0.00511 0.00000 0.03139 0.03137 4.15690 R10 2.06504 -0.00042 0.00000 -0.00073 -0.00073 2.06430 R11 2.66999 -0.00508 0.00000 -0.00951 -0.00984 2.66015 R12 2.30938 -0.00521 0.00000 -0.00376 -0.00376 2.30562 R13 5.38455 -0.00136 0.00000 -0.13055 -0.13032 5.25423 R14 2.80629 0.00354 0.00000 0.01736 0.01761 2.82390 R15 2.88317 -0.00211 0.00000 -0.00099 -0.00076 2.88240 R16 2.12876 0.00013 0.00000 0.00189 0.00189 2.13065 R17 2.12451 -0.00012 0.00000 0.00106 0.00106 2.12558 R18 2.62232 0.00073 0.00000 0.01685 0.01682 2.63913 R19 2.08189 0.00063 0.00000 0.00298 0.00298 2.08487 R20 2.80368 0.00356 0.00000 0.02271 0.02264 2.82632 R21 2.62119 0.00008 0.00000 0.02175 0.02173 2.64292 R22 2.07961 0.00094 0.00000 0.00535 0.00535 2.08497 R23 2.12914 -0.00028 0.00000 -0.00125 -0.00125 2.12789 R24 2.12080 0.00016 0.00000 0.00255 0.00273 2.12352 R25 2.64803 0.00251 0.00000 0.00038 0.00033 2.64836 R26 2.07751 0.00029 0.00000 0.00183 0.00183 2.07935 R27 2.07729 0.00044 0.00000 0.00234 0.00234 2.07962 A1 1.90053 0.00054 0.00000 0.00402 0.00428 1.90481 A2 2.35456 -0.00005 0.00000 -0.00169 -0.00184 2.35272 A3 1.61498 0.00098 0.00000 -0.02670 -0.02690 1.58808 A4 2.02726 -0.00047 0.00000 -0.00125 -0.00171 2.02555 A5 1.57941 -0.00136 0.00000 0.00445 0.00454 1.58395 A6 1.87294 -0.00041 0.00000 -0.00891 -0.00997 1.86297 A7 1.72522 0.00007 0.00000 0.04315 0.04354 1.76876 A8 2.10561 0.00018 0.00000 -0.01970 -0.02165 2.08396 A9 1.86997 0.00097 0.00000 0.00694 0.00671 1.87668 A10 2.20899 0.00019 0.00000 -0.01095 -0.01212 2.19687 A11 1.54200 -0.00085 0.00000 0.03462 0.03523 1.57723 A12 1.86547 0.00024 0.00000 0.00524 0.00520 1.87067 A13 1.87382 0.00047 0.00000 0.00044 0.00019 1.87401 A14 2.20583 -0.00005 0.00000 -0.00188 -0.00201 2.20382 A15 1.75533 -0.00092 0.00000 -0.02430 -0.02438 1.73095 A16 2.09814 0.00016 0.00000 0.01250 0.01214 2.11028 A17 1.54727 -0.00029 0.00000 -0.00819 -0.00780 1.53948 A18 1.90150 0.00100 0.00000 0.00323 0.00257 1.90407 A19 2.35076 0.00011 0.00000 0.00164 0.00142 2.35218 A20 2.03078 -0.00108 0.00000 -0.00406 -0.00427 2.02650 A21 1.88279 -0.00132 0.00000 -0.00095 -0.00107 1.88172 A22 1.77958 -0.00012 0.00000 -0.02622 -0.02630 1.75327 A23 1.98442 -0.00047 0.00000 -0.00076 -0.00103 1.98339 A24 1.86854 0.00068 0.00000 0.00513 0.00514 1.87369 A25 1.92396 0.00044 0.00000 -0.00465 -0.00455 1.91941 A26 1.90549 -0.00024 0.00000 -0.00505 -0.00495 1.90054 A27 1.92714 -0.00049 0.00000 -0.00667 -0.00664 1.92050 A28 1.84827 0.00015 0.00000 0.01345 0.01342 1.86169 A29 1.73650 -0.00087 0.00000 -0.00472 -0.00490 1.73160 A30 1.62551 -0.00072 0.00000 -0.01633 -0.01613 1.60938 A31 1.69188 0.00069 0.00000 0.00155 0.00156 1.69344 A32 2.09176 0.00092 0.00000 0.00419 0.00397 2.09573 A33 2.02044 -0.00012 0.00000 -0.00170 -0.00162 2.01882 A34 2.10524 -0.00045 0.00000 0.00520 0.00512 2.11036 A35 1.75512 -0.00118 0.00000 -0.01601 -0.01648 1.73865 A36 1.59896 -0.00001 0.00000 0.02911 0.02929 1.62825 A37 1.68117 0.00050 0.00000 0.02361 0.02385 1.70502 A38 2.08462 0.00100 0.00000 0.00709 0.00699 2.09161 A39 2.03268 -0.00042 0.00000 -0.01006 -0.00992 2.02276 A40 2.10723 -0.00034 0.00000 -0.01059 -0.01135 2.09588 A41 1.98018 0.00042 0.00000 -0.00144 -0.00185 1.97833 A42 1.90209 -0.00010 0.00000 0.00488 0.00484 1.90693 A43 1.91342 -0.00017 0.00000 0.00147 0.00191 1.91533 A44 1.87282 -0.00023 0.00000 0.00524 0.00545 1.87827 A45 1.93000 -0.00003 0.00000 -0.00735 -0.00746 1.92254 A46 1.86092 0.00009 0.00000 -0.00262 -0.00275 1.85818 A47 1.82785 -0.00011 0.00000 0.05176 0.05168 1.87953 A48 1.91457 -0.00012 0.00000 0.04718 0.04708 1.96165 A49 2.06159 -0.00015 0.00000 -0.00241 -0.00253 2.05906 A50 2.10518 0.00071 0.00000 0.00572 0.00569 2.11087 A51 2.09920 -0.00050 0.00000 -0.00012 -0.00011 2.09909 A52 2.06564 -0.00085 0.00000 -0.00273 -0.00278 2.06287 A53 2.10607 0.00091 0.00000 0.00208 0.00213 2.10820 A54 2.09828 -0.00008 0.00000 0.00004 0.00003 2.09831 D1 -0.00198 -0.00031 0.00000 -0.02989 -0.02964 -0.03162 D2 1.93811 0.00066 0.00000 -0.00788 -0.00799 1.93012 D3 -2.71590 -0.00026 0.00000 0.05514 0.05449 -2.66141 D4 3.09222 0.00013 0.00000 0.00067 0.00106 3.09327 D5 -1.25088 0.00109 0.00000 0.02267 0.02271 -1.22817 D6 0.37829 0.00018 0.00000 0.08570 0.08519 0.46348 D7 -1.56390 -0.00081 0.00000 -0.01992 -0.01949 -1.58340 D8 2.00536 -0.00077 0.00000 0.06511 0.06464 2.07000 D9 0.03404 -0.00035 0.00000 -0.00466 -0.00470 0.02934 D10 -3.07016 -0.00070 0.00000 -0.02872 -0.02890 -3.09906 D11 0.08430 0.00046 0.00000 0.00067 0.00030 0.08459 D12 2.44040 0.00036 0.00000 -0.00221 -0.00253 2.43787 D13 -0.02900 0.00080 0.00000 0.04996 0.04980 0.02080 D14 1.84209 0.00006 0.00000 0.02497 0.02459 1.86668 D15 -2.66918 0.00003 0.00000 0.01358 0.01348 -2.65570 D16 -1.86772 0.00049 0.00000 0.00227 0.00215 -1.86557 D17 0.00337 -0.00025 0.00000 -0.02272 -0.02305 -0.01968 D18 1.77529 -0.00028 0.00000 -0.03411 -0.03417 1.74112 D19 2.65222 0.00074 0.00000 -0.04431 -0.04435 2.60787 D20 -1.75988 -0.00001 0.00000 -0.06930 -0.06956 -1.82943 D21 0.01204 -0.00003 0.00000 -0.08069 -0.08067 -0.06863 D22 -0.88301 0.00045 0.00000 0.02577 0.02591 -0.85710 D23 -2.98369 -0.00041 0.00000 0.01398 0.01448 -2.96921 D24 1.18474 -0.00012 0.00000 0.01807 0.01809 1.20283 D25 1.05944 0.00032 0.00000 0.03500 0.03478 1.09422 D26 -1.04123 -0.00055 0.00000 0.02322 0.02335 -1.01788 D27 3.12720 -0.00025 0.00000 0.02730 0.02696 -3.12903 D28 -2.99080 0.00040 0.00000 0.03751 0.03697 -2.95383 D29 1.19171 -0.00046 0.00000 0.02572 0.02554 1.21725 D30 -0.92304 -0.00017 0.00000 0.02981 0.02915 -0.89389 D31 0.05097 -0.00098 0.00000 -0.05436 -0.05456 -0.00358 D32 -3.11062 0.00038 0.00000 -0.00025 -0.00043 -3.11105 D33 -1.90302 -0.00120 0.00000 -0.04676 -0.04665 -1.94966 D34 1.21857 0.00016 0.00000 0.00735 0.00748 1.22605 D35 2.72827 -0.00034 0.00000 -0.02546 -0.02532 2.70295 D36 -0.43333 0.00101 0.00000 0.02865 0.02881 -0.40452 D37 -1.07842 -0.00016 0.00000 0.02252 0.02261 -1.05580 D38 1.03286 0.00048 0.00000 0.02233 0.02238 1.05523 D39 -3.13203 -0.00001 0.00000 0.02496 0.02501 -3.10703 D40 0.86913 -0.00012 0.00000 0.01845 0.01849 0.88762 D41 2.98040 0.00052 0.00000 0.01826 0.01826 2.99866 D42 -1.18449 0.00002 0.00000 0.02089 0.02089 -1.16360 D43 2.97242 -0.00009 0.00000 0.02754 0.02764 3.00006 D44 -1.19949 0.00054 0.00000 0.02735 0.02741 -1.17208 D45 0.91880 0.00005 0.00000 0.02997 0.03004 0.94884 D46 -0.05212 0.00084 0.00000 0.03571 0.03581 -0.01631 D47 1.05927 0.00141 0.00000 0.01780 0.01756 1.07683 D48 3.10534 -0.00024 0.00000 -0.00728 -0.00704 3.09831 D49 -2.06645 0.00032 0.00000 -0.02518 -0.02528 -2.09174 D50 -0.32672 0.00097 0.00000 0.01780 0.01789 -0.30882 D51 1.20250 -0.00067 0.00000 -0.05282 -0.05278 1.14971 D52 -0.52888 0.00047 0.00000 -0.03174 -0.03175 -0.56063 D53 2.99172 -0.00037 0.00000 -0.05403 -0.05405 2.93767 D54 -2.97477 -0.00078 0.00000 -0.05607 -0.05607 -3.03084 D55 1.57704 0.00035 0.00000 -0.03499 -0.03504 1.54200 D56 -1.18555 -0.00049 0.00000 -0.05728 -0.05734 -1.24288 D57 -0.97218 -0.00001 0.00000 -0.03975 -0.03972 -1.01189 D58 -2.70356 0.00113 0.00000 -0.01866 -0.01868 -2.72224 D59 0.81705 0.00029 0.00000 -0.04095 -0.04098 0.77607 D60 -0.05774 0.00038 0.00000 0.04824 0.04813 -0.00961 D61 2.02760 0.00029 0.00000 0.05733 0.05721 2.08481 D62 -2.22486 0.00025 0.00000 0.05779 0.05775 -2.16711 D63 -2.14277 -0.00002 0.00000 0.04576 0.04573 -2.09704 D64 -0.05743 -0.00010 0.00000 0.05485 0.05481 -0.00262 D65 1.97329 -0.00015 0.00000 0.05530 0.05536 2.02865 D66 2.11522 0.00021 0.00000 0.03624 0.03618 2.15140 D67 -2.08263 0.00013 0.00000 0.04533 0.04526 -2.03737 D68 -0.05190 0.00009 0.00000 0.04578 0.04580 -0.00610 D69 -1.19448 0.00040 0.00000 0.00417 0.00415 -1.19033 D70 1.74935 0.00071 0.00000 0.02228 0.02229 1.77163 D71 0.60007 -0.00087 0.00000 -0.01038 -0.01056 0.58950 D72 -2.73929 -0.00057 0.00000 0.00774 0.00757 -2.73172 D73 -2.93914 0.00010 0.00000 0.01149 0.01143 -2.92771 D74 0.00469 0.00040 0.00000 0.02960 0.02956 0.03426 D75 -1.10288 -0.00016 0.00000 -0.05797 -0.05802 -1.16090 D76 3.07833 -0.00014 0.00000 -0.06679 -0.06670 3.01162 D77 1.05521 -0.00010 0.00000 -0.06277 -0.06257 0.99265 D78 0.60649 -0.00061 0.00000 -0.03130 -0.03150 0.57499 D79 -1.49549 -0.00059 0.00000 -0.04012 -0.04018 -1.53567 D80 2.76458 -0.00055 0.00000 -0.03610 -0.03604 2.72853 D81 -2.89341 0.00004 0.00000 -0.07341 -0.07359 -2.96700 D82 1.28779 0.00006 0.00000 -0.08224 -0.08227 1.20552 D83 -0.73532 0.00010 0.00000 -0.07821 -0.07813 -0.81346 D84 1.21229 -0.00059 0.00000 -0.01045 -0.01056 1.20173 D85 -1.75590 -0.00044 0.00000 -0.00647 -0.00657 -1.76248 D86 -0.58693 0.00063 0.00000 -0.01008 -0.01001 -0.59694 D87 2.72806 0.00078 0.00000 -0.00610 -0.00602 2.72203 D88 2.92855 -0.00005 0.00000 0.03354 0.03334 2.96189 D89 -0.03964 0.00010 0.00000 0.03752 0.03732 -0.00232 D90 1.42863 -0.00024 0.00000 0.02065 0.02119 1.44981 D91 0.89179 0.00063 0.00000 -0.00088 -0.00155 0.89024 D92 -0.76748 -0.00064 0.00000 0.02666 0.02746 -0.74002 D93 -1.30431 0.00024 0.00000 0.00513 0.00472 -1.29959 D94 -2.79799 -0.00040 0.00000 0.02573 0.02639 -2.77160 D95 2.94836 0.00047 0.00000 0.00421 0.00365 2.95201 D96 -0.02937 0.00040 0.00000 0.03116 0.03101 0.00165 D97 2.93962 0.00035 0.00000 0.02741 0.02727 2.96689 D98 -2.97390 -0.00005 0.00000 0.01243 0.01232 -2.96158 D99 -0.00491 -0.00010 0.00000 0.00867 0.00858 0.00367 Item Value Threshold Converged? Maximum Force 0.007590 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.138049 0.001800 NO RMS Displacement 0.025668 0.001200 NO Predicted change in Energy=-5.818980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993275 5.382154 0.469851 2 6 0 -2.987072 3.949768 0.879507 3 6 0 -4.232793 3.414682 0.501713 4 6 0 -4.994039 4.502871 -0.164434 5 8 0 -4.210178 5.672052 -0.177361 6 8 0 -6.109398 4.598794 -0.649583 7 8 0 -2.212772 6.312087 0.584522 8 6 0 -3.331722 3.123289 -2.186724 9 6 0 -3.888097 2.112355 -1.237244 10 6 0 -1.492115 3.130371 -0.458264 11 6 0 -1.983278 3.690674 -1.755073 12 1 0 -3.211080 2.615402 -3.186092 13 1 0 -4.070963 3.957793 -2.336102 14 1 0 -1.212495 3.455656 -2.541590 15 1 0 -2.044857 4.811054 -1.694196 16 6 0 -3.027665 1.283456 -0.514064 17 6 0 -1.791603 1.808493 -0.113367 18 1 0 -0.611731 3.630449 -0.019908 19 1 0 -4.941102 1.828625 -1.404208 20 1 0 -1.156490 1.252876 0.593032 21 1 0 -3.371974 0.314581 -0.122293 22 1 0 -2.392721 3.641189 1.744098 23 1 0 -4.749806 2.580198 0.980914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489828 0.000000 3 C 2.325589 1.407432 0.000000 4 C 2.275635 2.328874 1.485733 0.000000 5 O 1.408466 2.362038 2.357408 1.407690 0.000000 6 O 3.402501 3.536704 2.499850 1.220081 2.232021 7 O 1.219471 2.503419 3.533030 3.401418 2.231533 8 C 3.503485 3.194311 2.850357 2.959089 3.362353 9 C 3.795586 2.944244 2.199737 2.844046 3.728074 10 C 2.861015 2.167012 2.917825 3.772740 3.731878 11 C 2.971782 2.831210 3.198370 3.500640 3.372553 12 H 4.590019 4.284835 3.909303 3.983956 4.403835 13 H 3.326197 3.393380 2.893847 2.421843 2.760113 14 H 3.993914 3.885508 4.287840 4.587767 4.414532 15 H 2.430793 2.872896 3.399843 3.336589 2.780417 16 C 4.215282 3.008806 2.650710 3.788602 4.557574 17 C 3.815130 2.645753 2.986231 4.185437 4.558584 18 H 2.996679 2.559914 3.664796 4.470641 4.140260 19 H 4.464717 3.678701 2.578724 2.948124 4.100163 20 H 4.521049 3.272052 3.761035 5.085568 5.426567 21 H 5.116087 3.790296 3.277350 4.491620 5.422925 22 H 2.239493 1.093614 2.231746 3.339437 3.334600 23 H 3.346274 2.234555 1.092383 2.251254 3.345499 6 7 8 9 10 6 O 0.000000 7 O 4.431939 0.000000 8 C 3.500772 4.370387 0.000000 9 C 3.385543 4.874762 1.494341 0.000000 10 C 4.848935 3.424919 2.524238 2.717333 0.000000 11 C 4.367111 3.521105 1.525302 2.527365 1.495625 12 H 4.332201 5.373977 1.127493 2.123539 3.265130 13 H 2.722213 4.186361 1.124806 2.155591 3.295658 14 H 5.372719 4.351129 2.174286 3.265674 2.127027 15 H 4.201995 2.733835 2.178796 3.299896 2.158181 16 C 4.528456 5.211341 2.505041 1.396569 2.402524 17 C 5.168816 4.576767 2.898183 2.398065 1.398574 18 H 5.617698 3.181172 3.514349 3.810655 1.103318 19 H 3.099711 5.612510 2.208753 1.103267 3.805898 20 H 6.104961 5.168309 3.994636 3.398571 2.177809 21 H 5.111361 6.149262 3.486021 2.177496 3.402267 22 H 4.523318 2.917310 4.074470 3.669044 2.433604 23 H 2.929461 4.529974 3.512811 2.425210 3.603675 11 12 13 14 15 11 C 0.000000 12 H 2.170603 0.000000 13 H 2.183432 1.806626 0.000000 14 H 1.126032 2.261803 2.909503 0.000000 15 H 1.123721 2.899433 2.290240 1.802222 0.000000 16 C 2.902679 2.991229 3.400055 3.481976 3.847410 17 C 2.504904 3.479605 3.841292 2.990782 3.402724 18 H 2.212593 4.220385 4.175906 2.598143 2.500184 19 H 3.512699 2.605207 2.481718 4.224142 4.167398 20 H 3.484255 4.512160 4.938679 3.831609 4.322179 21 H 3.999057 3.834910 4.320016 4.514721 4.944733 22 H 3.523392 5.101835 4.423208 4.449098 3.648487 23 H 4.046289 4.442168 3.655296 5.068237 4.410179 16 17 18 19 20 16 C 0.000000 17 C 1.401453 0.000000 18 H 3.404306 2.172638 0.000000 19 H 2.179635 3.403824 4.889408 0.000000 20 H 2.174372 1.100490 2.515017 4.317840 0.000000 21 H 1.100342 2.174724 4.315600 2.529387 2.510071 22 H 3.325862 2.677741 2.506743 4.437507 2.925279 23 H 2.623408 3.247144 4.385012 2.508040 3.850214 21 22 23 21 H 0.000000 22 H 3.938106 0.000000 23 H 2.872021 2.695181 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457352 -1.122017 -0.227439 2 6 0 -0.307253 -0.713487 -1.081817 3 6 0 -0.292816 0.693796 -1.096371 4 6 0 -1.410350 1.153128 -0.231771 5 8 0 -2.083304 0.030435 0.286191 6 8 0 -1.862212 2.242091 0.082200 7 8 0 -1.954185 -2.188883 0.092035 8 6 0 0.990612 0.741845 1.448239 9 6 0 1.402024 1.346137 0.144924 10 6 0 1.371501 -1.370914 0.120479 11 6 0 0.979862 -0.783390 1.438936 12 1 0 1.721972 1.097028 2.229390 13 1 0 -0.019794 1.132516 1.750967 14 1 0 1.705513 -1.164640 2.210964 15 1 0 -0.034999 -1.157661 1.743447 16 6 0 2.323688 0.687609 -0.671949 17 6 0 2.308348 -0.713712 -0.683519 18 1 0 1.214596 -2.457566 0.011490 19 1 0 1.231489 2.431687 0.046453 20 1 0 2.898756 -1.268052 -1.428638 21 1 0 2.923165 1.241829 -1.409662 22 1 0 0.013167 -1.366114 -1.898762 23 1 0 0.094157 1.327849 -1.897327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198018 0.8696886 0.6692799 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6739643871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.001824 0.003407 0.015287 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) = -0.500690705655E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999602 -0.000745281 -0.001189977 2 6 -0.002423534 0.000975715 0.003691117 3 6 0.001280868 -0.001917787 -0.000282142 4 6 -0.002065128 -0.000562564 0.002033153 5 8 0.000406769 0.001258672 -0.000707455 6 8 -0.001111028 -0.000226629 -0.001698424 7 8 0.001678511 0.001274038 -0.000074482 8 6 0.000960548 -0.002575048 0.002963909 9 6 0.005044350 -0.001110702 -0.000155911 10 6 -0.000746942 -0.005347532 -0.003009240 11 6 -0.001680822 -0.002695280 0.004236736 12 1 -0.000655334 0.000500766 0.001034990 13 1 0.000665252 -0.000638721 -0.000180029 14 1 -0.000286079 -0.000187271 0.000690450 15 1 0.000384290 -0.000071594 0.000202209 16 6 -0.001352091 0.006412674 -0.002024104 17 6 -0.001860716 0.005511341 -0.002416146 18 1 -0.001090926 0.000002784 -0.000443107 19 1 0.001370062 -0.000393492 0.000145363 20 1 -0.000364109 0.000564489 -0.000804158 21 1 0.000188849 0.000755368 -0.000639110 22 1 0.000865630 -0.001291166 -0.001320041 23 1 -0.000208022 0.000507219 -0.000053601 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412674 RMS 0.001933120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007708427 RMS 0.001153668 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 --- -0.07212 -0.00130 0.00397 0.01196 0.01473 Eigenvalues --- 0.01786 0.01922 0.01995 0.02302 0.02428 Eigenvalues --- 0.02604 0.03027 0.03180 0.03565 0.03690 Eigenvalues --- 0.03892 0.04215 0.04575 0.05060 0.05223 Eigenvalues --- 0.05431 0.06607 0.06823 0.07144 0.07238 Eigenvalues --- 0.07604 0.08349 0.08635 0.08759 0.09986 Eigenvalues --- 0.10707 0.11518 0.12656 0.13997 0.15624 Eigenvalues --- 0.15828 0.17081 0.18401 0.19427 0.24268 Eigenvalues --- 0.24993 0.27076 0.27205 0.28914 0.30805 Eigenvalues --- 0.31305 0.31371 0.31450 0.32395 0.32545 Eigenvalues --- 0.32679 0.32852 0.33054 0.33206 0.34080 Eigenvalues --- 0.34094 0.35593 0.37516 0.40587 0.43279 Eigenvalues --- 0.55757 0.96260 0.994341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D15 R5 1 0.51781 0.50199 0.16812 -0.16668 -0.15646 D35 D78 D19 D6 D86 1 0.14267 -0.13960 0.13615 -0.13606 0.13264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00255 -0.01669 0.00202 -0.07212 2 R2 -0.02511 -0.02943 -0.00069 -0.00130 3 R3 0.00073 -0.01376 0.00060 0.00397 4 R4 0.19959 0.08536 -0.00061 0.01196 5 R5 0.06284 -0.15646 -0.00009 0.01473 6 R6 -0.27962 0.51781 -0.00032 0.01786 7 R7 0.01118 -0.01317 -0.00023 0.01922 8 R8 0.00525 -0.00892 -0.00004 0.01995 9 R9 -0.36039 0.50199 0.00000 0.02302 10 R10 0.01144 -0.01042 0.00022 0.02428 11 R11 -0.00658 -0.01880 0.00040 0.02604 12 R12 0.00062 -0.01640 0.00053 0.03027 13 R13 0.33834 0.05013 0.00000 0.03180 14 R14 0.02390 -0.00180 0.00035 0.03565 15 R15 0.00411 -0.01125 -0.00013 0.03690 16 R16 -0.00293 0.00111 -0.00087 0.03892 17 R17 -0.00133 -0.00133 -0.00126 0.04215 18 R18 0.05463 -0.10000 -0.00061 0.04575 19 R19 0.00632 -0.00144 -0.00060 0.05060 20 R20 0.01414 -0.01641 0.00003 0.05223 21 R21 0.05029 -0.10632 -0.00004 0.05431 22 R22 0.00630 -0.00200 0.00055 0.06607 23 R23 -0.00214 -0.00281 -0.00020 0.06823 24 R24 0.00688 0.00285 0.00016 0.07144 25 R25 -0.03006 0.09356 0.00018 0.07238 26 R26 -0.00268 0.00160 0.00020 0.07604 27 R27 -0.00270 0.00233 0.00056 0.08349 28 A1 0.01056 -0.00336 0.00044 0.08635 29 A2 0.00140 0.00579 0.00009 0.08759 30 A3 -0.05234 0.04036 0.00057 0.09986 31 A4 -0.01199 -0.00267 -0.00075 0.10707 32 A5 -0.00595 -0.02199 -0.00064 0.11518 33 A6 -0.01759 0.02143 -0.00082 0.12656 34 A7 0.06485 -0.05130 -0.00046 0.13997 35 A8 -0.02145 0.01830 -0.00010 0.15624 36 A9 0.02001 -0.01952 -0.00018 0.15828 37 A10 -0.05137 0.03806 0.00005 0.17081 38 A11 0.07732 -0.06845 -0.00069 0.18401 39 A12 -0.00643 0.01073 0.00123 0.19427 40 A13 -0.00309 0.00042 -0.00236 0.24268 41 A14 -0.04750 0.03616 -0.00020 0.24993 42 A15 0.06614 -0.05529 -0.00104 0.27076 43 A16 -0.02515 0.02247 0.00173 0.27205 44 A17 0.10055 -0.08856 0.00270 0.28914 45 A18 -0.00281 -0.00315 -0.00227 0.30805 46 A19 0.00031 0.00530 -0.00098 0.31305 47 A20 0.00251 -0.00280 -0.00077 0.31371 48 A21 0.01657 -0.02471 -0.00079 0.31450 49 A22 -0.01593 -0.00684 -0.00294 0.32395 50 A23 -0.01360 0.01781 0.00030 0.32545 51 A24 0.00565 -0.00273 -0.00024 0.32679 52 A25 -0.00186 0.00222 -0.00232 0.32852 53 A26 0.00273 -0.01019 0.00002 0.33054 54 A27 0.00471 -0.00439 -0.00204 0.33206 55 A28 0.00349 -0.00419 -0.00016 0.34080 56 A29 0.04575 -0.04418 -0.00168 0.34094 57 A30 0.08940 -0.06446 0.00565 0.35593 58 A31 0.01292 -0.01367 -0.00108 0.37516 59 A32 -0.04265 0.03028 0.00964 0.40587 60 A33 -0.00113 0.00079 0.00477 0.43279 61 A34 -0.01055 0.01373 -0.00516 0.55757 62 A35 0.04500 -0.05347 0.00038 0.96260 63 A36 0.06655 -0.05852 0.00203 0.99434 64 A37 0.04251 -0.03272 0.000001000.00000 65 A38 -0.04281 0.03769 0.000001000.00000 66 A39 -0.00655 0.01205 0.000001000.00000 67 A40 -0.01318 0.00884 0.000001000.00000 68 A41 -0.01851 0.01838 0.000001000.00000 69 A42 0.00408 -0.01600 0.000001000.00000 70 A43 0.01438 -0.01198 0.000001000.00000 71 A44 0.00303 -0.01351 0.000001000.00000 72 A45 -0.00132 0.01529 0.000001000.00000 73 A46 -0.00083 0.00686 0.000001000.00000 74 A47 -0.09200 0.05976 0.000001000.00000 75 A48 -0.10553 0.05875 0.000001000.00000 76 A49 -0.01560 0.01229 0.000001000.00000 77 A50 -0.00662 0.01264 0.000001000.00000 78 A51 0.02560 -0.02450 0.000001000.00000 79 A52 -0.01989 0.02144 0.000001000.00000 80 A53 -0.00430 0.00847 0.000001000.00000 81 A54 0.02763 -0.02816 0.000001000.00000 82 D1 0.00800 0.02436 0.000001000.00000 83 D2 0.05044 -0.01071 0.000001000.00000 84 D3 0.17422 -0.11685 0.000001000.00000 85 D4 0.00520 0.00516 0.000001000.00000 86 D5 0.04765 -0.02991 0.000001000.00000 87 D6 0.17143 -0.13606 0.000001000.00000 88 D7 -0.05516 0.01458 0.000001000.00000 89 D8 0.11106 -0.12663 0.000001000.00000 90 D9 -0.00914 -0.03126 0.000001000.00000 91 D10 -0.00702 -0.01619 0.000001000.00000 92 D11 0.06244 -0.02145 0.000001000.00000 93 D12 0.06174 -0.01503 0.000001000.00000 94 D13 -0.00326 -0.00888 0.000001000.00000 95 D14 0.06723 -0.06649 0.000001000.00000 96 D15 0.17589 -0.16668 0.000001000.00000 97 D16 -0.07734 0.04802 0.000001000.00000 98 D17 -0.00684 -0.00959 0.000001000.00000 99 D18 0.10182 -0.10977 0.000001000.00000 100 D19 -0.17101 0.13615 0.000001000.00000 101 D20 -0.10052 0.07854 0.000001000.00000 102 D21 0.00814 -0.02164 0.000001000.00000 103 D22 -0.01921 0.02411 0.000001000.00000 104 D23 0.00175 0.00798 0.000001000.00000 105 D24 -0.00388 0.01504 0.000001000.00000 106 D25 -0.00449 0.01950 0.000001000.00000 107 D26 0.01646 0.00337 0.000001000.00000 108 D27 0.01083 0.01044 0.000001000.00000 109 D28 -0.02343 0.02779 0.000001000.00000 110 D29 -0.00247 0.01166 0.000001000.00000 111 D30 -0.00810 0.01873 0.000001000.00000 112 D31 -0.00278 -0.00955 0.000001000.00000 113 D32 -0.00301 0.01590 0.000001000.00000 114 D33 -0.02370 0.00871 0.000001000.00000 115 D34 -0.02394 0.03416 0.000001000.00000 116 D35 -0.17791 0.14267 0.000001000.00000 117 D36 -0.17814 0.16812 0.000001000.00000 118 D37 0.00679 0.00927 0.000001000.00000 119 D38 -0.01135 0.02027 0.000001000.00000 120 D39 -0.00545 0.02171 0.000001000.00000 121 D40 0.02527 -0.00099 0.000001000.00000 122 D41 0.00713 0.01001 0.000001000.00000 123 D42 0.01303 0.01145 0.000001000.00000 124 D43 0.02081 0.00344 0.000001000.00000 125 D44 0.00267 0.01444 0.000001000.00000 126 D45 0.00857 0.01588 0.000001000.00000 127 D46 0.00762 0.02505 0.000001000.00000 128 D47 -0.03210 0.03912 0.000001000.00000 129 D48 0.00778 0.00511 0.000001000.00000 130 D49 -0.03194 0.01918 0.000001000.00000 131 D50 -0.05227 0.03818 0.000001000.00000 132 D51 0.01691 0.01391 0.000001000.00000 133 D52 -0.10604 0.10948 0.000001000.00000 134 D53 0.05551 -0.02482 0.000001000.00000 135 D54 0.01581 0.01027 0.000001000.00000 136 D55 -0.10714 0.10584 0.000001000.00000 137 D56 0.05441 -0.02846 0.000001000.00000 138 D57 0.02210 0.00495 0.000001000.00000 139 D58 -0.10085 0.10052 0.000001000.00000 140 D59 0.06070 -0.03378 0.000001000.00000 141 D60 -0.04172 0.02016 0.000001000.00000 142 D61 -0.04710 0.00380 0.000001000.00000 143 D62 -0.03760 -0.00392 0.000001000.00000 144 D63 -0.04205 0.01929 0.000001000.00000 145 D64 -0.04743 0.00294 0.000001000.00000 146 D65 -0.03792 -0.00478 0.000001000.00000 147 D66 -0.05049 0.03273 0.000001000.00000 148 D67 -0.05587 0.01637 0.000001000.00000 149 D68 -0.04636 0.00865 0.000001000.00000 150 D69 0.04156 -0.04377 0.000001000.00000 151 D70 0.06545 -0.04359 0.000001000.00000 152 D71 0.14168 -0.12911 0.000001000.00000 153 D72 0.16557 -0.12893 0.000001000.00000 154 D73 -0.02700 0.00992 0.000001000.00000 155 D74 -0.00310 0.01010 0.000001000.00000 156 D75 0.07434 -0.04781 0.000001000.00000 157 D76 0.07875 -0.02988 0.000001000.00000 158 D77 0.07874 -0.03856 0.000001000.00000 159 D78 0.16909 -0.13960 0.000001000.00000 160 D79 0.17350 -0.12167 0.000001000.00000 161 D80 0.17350 -0.13035 0.000001000.00000 162 D81 0.00310 0.01515 0.000001000.00000 163 D82 0.00751 0.03308 0.000001000.00000 164 D83 0.00751 0.02440 0.000001000.00000 165 D84 -0.06133 0.04214 0.000001000.00000 166 D85 -0.08606 0.03384 0.000001000.00000 167 D86 -0.14578 0.13264 0.000001000.00000 168 D87 -0.17051 0.12434 0.000001000.00000 169 D88 0.02608 -0.02974 0.000001000.00000 170 D89 0.00135 -0.03805 0.000001000.00000 171 D90 -0.03741 -0.01170 0.000001000.00000 172 D91 0.02695 -0.01115 0.000001000.00000 173 D92 -0.02302 -0.03743 0.000001000.00000 174 D93 0.04134 -0.03688 0.000001000.00000 175 D94 -0.02546 -0.03311 0.000001000.00000 176 D95 0.03890 -0.03256 0.000001000.00000 177 D96 -0.01445 0.00276 0.000001000.00000 178 D97 0.00680 0.01484 0.000001000.00000 179 D98 -0.03477 -0.00136 0.000001000.00000 180 D99 -0.01351 0.01072 0.000001000.00000 RFO step: Lambda0=5.654171583D-05 Lambda=-1.78023688D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.03616416 RMS(Int)= 0.00255849 Iteration 2 RMS(Cart)= 0.00276757 RMS(Int)= 0.00041623 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00041621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81537 0.00065 0.00000 0.00922 0.00889 2.82425 R2 2.66162 0.00115 0.00000 0.00645 0.00558 2.66719 R3 2.30447 0.00204 0.00000 0.00414 0.00414 2.30861 R4 4.59353 -0.00090 0.00000 -0.12690 -0.12618 4.46735 R5 2.65966 -0.00054 0.00000 0.00651 0.00640 2.66607 R6 4.09506 0.00018 0.00000 -0.01584 -0.01592 4.07914 R7 2.06663 -0.00021 0.00000 0.00031 0.00031 2.06694 R8 2.80763 0.00103 0.00000 0.00616 0.00608 2.81370 R9 4.15690 -0.00004 0.00000 0.02572 0.02529 4.18219 R10 2.06430 -0.00031 0.00000 -0.00064 -0.00064 2.06367 R11 2.66015 0.00214 0.00000 0.01124 0.01073 2.67088 R12 2.30562 0.00167 0.00000 0.00379 0.00379 2.30941 R13 5.25423 0.00037 0.00000 -0.23456 -0.23451 5.01971 R14 2.82390 -0.00512 0.00000 -0.01976 -0.01936 2.80454 R15 2.88240 -0.00262 0.00000 -0.01019 -0.00979 2.87261 R16 2.13065 -0.00121 0.00000 -0.00459 -0.00459 2.12606 R17 2.12558 -0.00089 0.00000 -0.00300 -0.00300 2.12257 R18 2.63913 -0.00771 0.00000 -0.02147 -0.02142 2.61771 R19 2.08487 -0.00123 0.00000 -0.00478 -0.00478 2.08009 R20 2.82632 -0.00528 0.00000 -0.02034 -0.02072 2.80561 R21 2.64292 -0.00767 0.00000 -0.02000 -0.01987 2.62305 R22 2.08497 -0.00105 0.00000 -0.00284 -0.00284 2.08212 R23 2.12789 -0.00064 0.00000 -0.00284 -0.00284 2.12505 R24 2.12352 -0.00005 0.00000 -0.00127 -0.00048 2.12305 R25 2.64836 -0.00316 0.00000 -0.00941 -0.00922 2.63914 R26 2.07935 -0.00095 0.00000 -0.00314 -0.00314 2.07621 R27 2.07962 -0.00101 0.00000 -0.00302 -0.00302 2.07661 A1 1.90481 -0.00055 0.00000 -0.00377 -0.00357 1.90124 A2 2.35272 0.00008 0.00000 -0.00103 -0.00093 2.35179 A3 1.58808 -0.00040 0.00000 -0.00617 -0.00719 1.58089 A4 2.02555 0.00047 0.00000 0.00477 0.00448 2.03003 A5 1.58395 -0.00003 0.00000 0.04883 0.04959 1.63354 A6 1.86297 0.00065 0.00000 0.00250 0.00203 1.86500 A7 1.76876 -0.00064 0.00000 -0.01068 -0.01087 1.75789 A8 2.08396 0.00019 0.00000 0.00334 0.00380 2.08776 A9 1.87668 -0.00071 0.00000 -0.01032 -0.01040 1.86629 A10 2.19687 -0.00020 0.00000 -0.00179 -0.00169 2.19518 A11 1.57723 0.00011 0.00000 0.01204 0.01209 1.58932 A12 1.87067 0.00053 0.00000 0.00038 0.00071 1.87138 A13 1.87401 -0.00089 0.00000 0.00362 0.00296 1.87697 A14 2.20382 -0.00014 0.00000 0.00120 0.00118 2.20500 A15 1.73095 -0.00012 0.00000 0.01162 0.01114 1.74209 A16 2.11028 -0.00027 0.00000 -0.00154 -0.00169 2.10859 A17 1.53948 0.00063 0.00000 -0.01344 -0.01281 1.52666 A18 1.90407 -0.00091 0.00000 -0.00236 -0.00289 1.90118 A19 2.35218 0.00043 0.00000 0.00326 0.00316 2.35534 A20 2.02650 0.00051 0.00000 0.00022 0.00012 2.02663 A21 1.88172 0.00029 0.00000 0.00309 0.00349 1.88521 A22 1.75327 -0.00020 0.00000 -0.02766 -0.02868 1.72460 A23 1.98339 -0.00010 0.00000 -0.00197 -0.00260 1.98080 A24 1.87369 -0.00024 0.00000 -0.00553 -0.00518 1.86851 A25 1.91941 0.00020 0.00000 0.00457 0.00459 1.92400 A26 1.90054 0.00008 0.00000 0.00127 0.00118 1.90172 A27 1.92050 0.00022 0.00000 0.00287 0.00330 1.92380 A28 1.86169 -0.00018 0.00000 -0.00145 -0.00154 1.86015 A29 1.73160 0.00094 0.00000 -0.00032 -0.00089 1.73071 A30 1.60938 -0.00027 0.00000 0.00296 0.00328 1.61267 A31 1.69344 -0.00040 0.00000 -0.00643 -0.00642 1.68701 A32 2.09573 -0.00074 0.00000 -0.00762 -0.00778 2.08795 A33 2.01882 0.00036 0.00000 0.00818 0.00841 2.02723 A34 2.11036 0.00028 0.00000 0.00065 0.00067 2.11103 A35 1.73865 0.00079 0.00000 -0.00536 -0.00601 1.73264 A36 1.62825 -0.00026 0.00000 0.00509 0.00525 1.63350 A37 1.70502 -0.00049 0.00000 0.00235 0.00274 1.70776 A38 2.09161 -0.00064 0.00000 0.00307 0.00314 2.09475 A39 2.02276 0.00008 0.00000 -0.00328 -0.00335 2.01941 A40 2.09588 0.00055 0.00000 -0.00064 -0.00061 2.09527 A41 1.97833 0.00009 0.00000 0.00518 0.00435 1.98267 A42 1.90693 -0.00022 0.00000 -0.00240 -0.00255 1.90438 A43 1.91533 0.00043 0.00000 -0.00238 -0.00086 1.91448 A44 1.87827 -0.00034 0.00000 0.00046 0.00095 1.87922 A45 1.92254 0.00011 0.00000 -0.00283 -0.00346 1.91908 A46 1.85818 -0.00009 0.00000 0.00184 0.00145 1.85963 A47 1.87953 0.00014 0.00000 0.05242 0.05131 1.93084 A48 1.96165 0.00003 0.00000 0.08215 0.08299 2.04464 A49 2.05906 0.00091 0.00000 0.00247 0.00224 2.06130 A50 2.11087 -0.00067 0.00000 -0.00153 -0.00150 2.10937 A51 2.09909 -0.00016 0.00000 0.00172 0.00178 2.10087 A52 2.06287 0.00063 0.00000 0.00191 0.00180 2.06467 A53 2.10820 -0.00048 0.00000 -0.00275 -0.00269 2.10551 A54 2.09831 -0.00009 0.00000 0.00152 0.00158 2.09989 D1 -0.03162 0.00042 0.00000 -0.00695 -0.00679 -0.03841 D2 1.93012 -0.00040 0.00000 -0.02179 -0.02191 1.90821 D3 -2.66141 -0.00060 0.00000 -0.01300 -0.01309 -2.67450 D4 3.09327 0.00073 0.00000 -0.00908 -0.00880 3.08447 D5 -1.22817 -0.00009 0.00000 -0.02392 -0.02392 -1.25209 D6 0.46348 -0.00029 0.00000 -0.01513 -0.01510 0.44838 D7 -1.58340 0.00030 0.00000 0.05360 0.05393 -1.52946 D8 2.07000 -0.00072 0.00000 0.04754 0.04763 2.11763 D9 0.02934 -0.00021 0.00000 -0.00035 -0.00053 0.02881 D10 -3.09906 -0.00045 0.00000 0.00138 0.00110 -3.09796 D11 0.08459 -0.00033 0.00000 -0.07601 -0.07718 0.00741 D12 2.43787 -0.00026 0.00000 -0.07543 -0.07577 2.36211 D13 0.02080 -0.00045 0.00000 0.01103 0.01099 0.03179 D14 1.86668 -0.00073 0.00000 0.02573 0.02506 1.89174 D15 -2.65570 -0.00068 0.00000 0.01142 0.01105 -2.64465 D16 -1.86557 0.00030 0.00000 0.02634 0.02670 -1.83887 D17 -0.01968 0.00001 0.00000 0.04105 0.04077 0.02109 D18 1.74112 0.00006 0.00000 0.02674 0.02676 1.76788 D19 2.60787 0.00083 0.00000 0.01967 0.01998 2.62785 D20 -1.82943 0.00055 0.00000 0.03438 0.03406 -1.79538 D21 -0.06863 0.00060 0.00000 0.02007 0.02004 -0.04859 D22 -0.85710 -0.00030 0.00000 -0.02368 -0.02314 -0.88025 D23 -2.96921 0.00029 0.00000 -0.02711 -0.02656 -2.99577 D24 1.20283 -0.00015 0.00000 -0.02779 -0.02738 1.17545 D25 1.09422 -0.00009 0.00000 -0.02894 -0.02884 1.06538 D26 -1.01788 0.00049 0.00000 -0.03238 -0.03226 -1.05014 D27 -3.12903 0.00005 0.00000 -0.03305 -0.03308 3.12108 D28 -2.95383 -0.00044 0.00000 -0.02862 -0.02847 -2.98230 D29 1.21725 0.00014 0.00000 -0.03206 -0.03189 1.18537 D30 -0.89389 -0.00030 0.00000 -0.03273 -0.03271 -0.92660 D31 -0.00358 0.00035 0.00000 -0.01165 -0.01170 -0.01528 D32 -3.11105 -0.00073 0.00000 -0.05579 -0.05623 3.11590 D33 -1.94966 0.00121 0.00000 -0.02030 -0.01960 -1.96926 D34 1.22605 0.00012 0.00000 -0.06444 -0.06413 1.16192 D35 2.70295 0.00060 0.00000 -0.01118 -0.01088 2.69206 D36 -0.40452 -0.00049 0.00000 -0.05532 -0.05542 -0.45994 D37 -1.05580 0.00010 0.00000 -0.03077 -0.03057 -1.08638 D38 1.05523 -0.00058 0.00000 -0.03798 -0.03796 1.01727 D39 -3.10703 -0.00039 0.00000 -0.03760 -0.03751 3.13864 D40 0.88762 0.00036 0.00000 -0.02465 -0.02439 0.86323 D41 2.99866 -0.00032 0.00000 -0.03186 -0.03178 2.96688 D42 -1.16360 -0.00012 0.00000 -0.03148 -0.03133 -1.19494 D43 3.00006 0.00019 0.00000 -0.02779 -0.02769 2.97237 D44 -1.17208 -0.00049 0.00000 -0.03500 -0.03508 -1.20717 D45 0.94884 -0.00029 0.00000 -0.03462 -0.03464 0.91421 D46 -0.01631 -0.00009 0.00000 0.00718 0.00733 -0.00898 D47 1.07683 -0.00062 0.00000 0.02965 0.02878 1.10562 D48 3.09831 0.00077 0.00000 0.04215 0.04251 3.14081 D49 -2.09174 0.00024 0.00000 0.06462 0.06396 -2.02777 D50 -0.30882 -0.00006 0.00000 -0.04092 -0.04050 -0.34932 D51 1.14971 0.00042 0.00000 -0.04592 -0.04553 1.10418 D52 -0.56063 0.00035 0.00000 -0.04735 -0.04696 -0.60759 D53 2.93767 0.00055 0.00000 -0.05121 -0.05107 2.88660 D54 -3.03084 0.00029 0.00000 -0.04938 -0.04920 -3.08005 D55 1.54200 0.00022 0.00000 -0.05081 -0.05064 1.49136 D56 -1.24288 0.00043 0.00000 -0.05467 -0.05475 -1.29763 D57 -1.01189 0.00004 0.00000 -0.05177 -0.05151 -1.06340 D58 -2.72224 -0.00002 0.00000 -0.05321 -0.05294 -2.77518 D59 0.77607 0.00018 0.00000 -0.05706 -0.05705 0.71901 D60 -0.00961 0.00013 0.00000 0.06812 0.06820 0.05859 D61 2.08481 -0.00040 0.00000 0.07040 0.07046 2.15526 D62 -2.16711 -0.00039 0.00000 0.06988 0.07025 -2.09686 D63 -2.09704 0.00045 0.00000 0.07551 0.07559 -2.02145 D64 -0.00262 -0.00008 0.00000 0.07779 0.07784 0.07522 D65 2.02865 -0.00008 0.00000 0.07727 0.07764 2.10629 D66 2.15140 0.00050 0.00000 0.07490 0.07488 2.22628 D67 -2.03737 -0.00003 0.00000 0.07718 0.07714 -1.96023 D68 -0.00610 -0.00003 0.00000 0.07666 0.07693 0.07084 D69 -1.19033 -0.00097 0.00000 0.00138 0.00163 -1.18871 D70 1.77163 -0.00046 0.00000 0.01826 0.01847 1.79010 D71 0.58950 -0.00016 0.00000 0.00155 0.00128 0.59078 D72 -2.73172 0.00035 0.00000 0.01843 0.01812 -2.71360 D73 -2.92771 -0.00038 0.00000 0.00703 0.00706 -2.92065 D74 0.03426 0.00014 0.00000 0.02391 0.02390 0.05816 D75 -1.16090 -0.00048 0.00000 -0.05662 -0.05665 -1.21754 D76 3.01162 -0.00002 0.00000 -0.05717 -0.05684 2.95478 D77 0.99265 0.00022 0.00000 -0.05812 -0.05726 0.93539 D78 0.57499 -0.00048 0.00000 -0.05304 -0.05327 0.52172 D79 -1.53567 -0.00002 0.00000 -0.05359 -0.05347 -1.58914 D80 2.72853 0.00023 0.00000 -0.05454 -0.05389 2.67465 D81 -2.96700 -0.00037 0.00000 -0.05547 -0.05560 -3.02260 D82 1.20552 0.00009 0.00000 -0.05602 -0.05580 1.14972 D83 -0.81346 0.00033 0.00000 -0.05697 -0.05622 -0.86967 D84 1.20173 0.00080 0.00000 0.00438 0.00409 1.20582 D85 -1.76248 0.00040 0.00000 -0.00011 -0.00050 -1.76298 D86 -0.59694 0.00016 0.00000 0.00698 0.00733 -0.58961 D87 2.72203 -0.00025 0.00000 0.00250 0.00274 2.72478 D88 2.96189 0.00017 0.00000 0.01007 0.01034 2.97223 D89 -0.00232 -0.00023 0.00000 0.00559 0.00575 0.00343 D90 1.44981 0.00035 0.00000 0.06527 0.06620 1.51602 D91 0.89024 0.00008 0.00000 0.02685 0.02600 0.91625 D92 -0.74002 -0.00014 0.00000 0.06232 0.06370 -0.67633 D93 -1.29959 -0.00041 0.00000 0.02390 0.02350 -1.27610 D94 -2.77160 0.00026 0.00000 0.06220 0.06354 -2.70806 D95 2.95201 -0.00001 0.00000 0.02378 0.02334 2.97535 D96 0.00165 0.00004 0.00000 0.01883 0.01871 0.02036 D97 2.96689 0.00039 0.00000 0.02283 0.02283 2.98972 D98 -2.96158 -0.00041 0.00000 0.00241 0.00230 -2.95928 D99 0.00367 -0.00006 0.00000 0.00642 0.00642 0.01009 Item Value Threshold Converged? Maximum Force 0.007708 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.190848 0.001800 NO RMS Displacement 0.036817 0.001200 NO Predicted change in Energy=-8.871859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961417 5.385370 0.500675 2 6 0 -2.981407 3.943351 0.892849 3 6 0 -4.233795 3.428868 0.496304 4 6 0 -4.970269 4.532967 -0.178632 5 8 0 -4.167655 5.696226 -0.162994 6 8 0 -6.059611 4.638251 -0.722457 7 8 0 -2.168941 6.304264 0.642351 8 6 0 -3.339727 3.084182 -2.192240 9 6 0 -3.888549 2.092774 -1.233883 10 6 0 -1.511529 3.137063 -0.466880 11 6 0 -2.027015 3.702490 -1.739197 12 1 0 -3.173201 2.545111 -3.165606 13 1 0 -4.097422 3.887799 -2.396484 14 1 0 -1.246532 3.530327 -2.530256 15 1 0 -2.145850 4.815576 -1.643800 16 6 0 -3.023764 1.286107 -0.512558 17 6 0 -1.792243 1.820654 -0.127809 18 1 0 -0.625602 3.638494 -0.045346 19 1 0 -4.940032 1.803733 -1.383755 20 1 0 -1.139593 1.268956 0.563021 21 1 0 -3.354406 0.314441 -0.120588 22 1 0 -2.396870 3.609420 1.754915 23 1 0 -4.771797 2.602449 0.965505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494530 0.000000 3 C 2.333852 1.410821 0.000000 4 C 2.285506 2.334800 1.488948 0.000000 5 O 1.411417 2.365282 2.362194 1.413368 0.000000 6 O 3.413656 3.545058 2.506310 1.222086 2.238707 7 O 1.221661 2.509335 3.543001 3.414520 2.239006 8 C 3.562355 3.222474 2.854196 2.968546 3.409704 9 C 3.835291 2.961509 2.213118 2.870229 3.769559 10 C 2.844859 2.158589 2.902345 3.740925 3.700901 11 C 2.953340 2.810079 3.153128 3.433337 3.322911 12 H 4.642579 4.296850 3.913498 4.012859 4.464767 13 H 3.453513 3.473944 2.932139 2.469205 2.874686 14 H 3.945701 3.859796 4.253716 4.516818 4.339125 15 H 2.364019 2.809541 3.295834 3.194360 2.656319 16 C 4.223089 3.006312 2.659587 3.800327 4.569445 17 C 3.803835 2.638503 2.989489 4.178406 4.545754 18 H 2.967447 2.554009 3.654638 4.437790 4.098077 19 H 4.504899 3.687425 2.583497 2.983614 4.151906 20 H 4.501977 3.263963 3.774090 5.087033 5.412668 21 H 5.123936 3.786181 3.294470 4.517780 5.443049 22 H 2.246293 1.093779 2.234054 3.348721 3.341978 23 H 3.352342 2.238034 1.092046 2.252852 3.348127 6 7 8 9 10 6 O 0.000000 7 O 4.446978 0.000000 8 C 3.460225 4.446861 0.000000 9 C 3.384453 4.920768 1.484097 0.000000 10 C 4.796242 3.419612 2.514353 2.707223 0.000000 11 C 4.262774 3.530034 1.520120 2.512338 1.484663 12 H 4.322218 5.444291 1.125064 2.109001 3.224078 13 H 2.686211 4.335073 1.123217 2.148810 3.312675 14 H 5.259407 4.314047 2.166741 3.275270 2.117168 15 H 4.024654 2.728225 2.173443 3.258632 2.145905 16 C 4.527393 5.219812 2.480773 1.385234 2.390602 17 C 5.148096 4.564845 2.872819 2.385780 1.388056 18 H 5.566546 3.156129 3.504695 3.801143 1.101812 19 H 3.118535 5.660285 2.203219 1.100738 3.791182 20 H 6.100097 5.140057 3.965741 3.385897 2.165377 21 H 5.135729 6.153485 3.458818 2.164994 3.388702 22 H 4.539993 2.924369 4.092052 3.668547 2.437893 23 H 2.941457 4.536819 3.500606 2.424294 3.600956 11 12 13 14 15 11 C 0.000000 12 H 2.165159 0.000000 13 H 2.180126 1.802371 0.000000 14 H 1.124530 2.255299 2.876326 0.000000 15 H 1.123468 2.919992 2.288217 1.801788 0.000000 16 C 2.887397 2.940422 3.386844 3.502311 3.808883 17 C 2.488574 3.414688 3.838466 2.998755 3.375325 18 H 2.199360 4.173939 4.200420 2.563597 2.500346 19 H 3.495324 2.616548 2.465551 4.235273 4.116585 20 H 3.465518 4.434726 4.936168 3.833223 4.296641 21 H 3.982554 3.779002 4.301239 4.537791 4.903161 22 H 3.514866 5.093817 4.494829 4.437592 3.615120 23 H 4.007410 4.429997 3.661949 5.050623 4.313004 16 17 18 19 20 16 C 0.000000 17 C 1.396574 0.000000 18 H 3.391636 2.161572 0.000000 19 H 2.167719 3.389140 4.875653 0.000000 20 H 2.169624 1.098894 2.499802 4.303402 0.000000 21 H 1.098680 2.170042 4.301320 2.515511 2.506754 22 H 3.306390 2.666441 2.525703 4.424865 2.911895 23 H 2.640652 3.268682 4.391599 2.487020 3.890129 21 22 23 21 H 0.000000 22 H 3.910405 0.000000 23 H 2.902339 2.697673 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502286 -1.093049 -0.212686 2 6 0 -0.331490 -0.737034 -1.070654 3 6 0 -0.271117 0.671755 -1.116321 4 6 0 -1.370670 1.188265 -0.255408 5 8 0 -2.087748 0.093573 0.278498 6 8 0 -1.757929 2.298668 0.077051 7 8 0 -2.038420 -2.139250 0.119701 8 6 0 1.053925 0.784674 1.409139 9 6 0 1.476992 1.303804 0.084728 10 6 0 1.298834 -1.395821 0.181363 11 6 0 0.911408 -0.728210 1.449599 12 1 0 1.838336 1.097959 2.152322 13 1 0 0.095006 1.273756 1.729902 14 1 0 1.567730 -1.138183 2.265522 15 1 0 -0.144103 -1.001912 1.720089 16 6 0 2.352366 0.563851 -0.693128 17 6 0 2.268947 -0.828960 -0.633652 18 1 0 1.099430 -2.478260 0.130828 19 1 0 1.355745 2.386369 -0.073309 20 1 0 2.842694 -1.449487 -1.336027 21 1 0 2.984598 1.050726 -1.448332 22 1 0 -0.019818 -1.416617 -1.869014 23 1 0 0.131706 1.276064 -1.931863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224850 0.8721650 0.6690650 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9729518530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.014993 0.000317 0.018827 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499258418326E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978144 -0.000971472 -0.000610469 2 6 -0.008863157 0.002707424 0.002138542 3 6 0.003402888 0.004452017 0.001970707 4 6 0.001395582 0.000205206 -0.001507513 5 8 0.000457679 -0.002469193 0.001397514 6 8 0.003713660 0.000123765 0.002416637 7 8 -0.002687025 -0.003180132 -0.001032027 8 6 -0.000526085 0.002050741 -0.001970815 9 6 -0.004121172 -0.000138994 -0.001669238 10 6 0.006222935 0.000871045 0.000027099 11 6 -0.001279638 0.002986883 -0.002472262 12 1 -0.000349635 -0.000184418 -0.001322388 13 1 -0.000160335 0.000676745 -0.000010763 14 1 0.000753107 0.000013046 -0.000568007 15 1 0.000787427 0.000938193 -0.001204478 16 6 -0.001582335 -0.004370503 0.001751162 17 6 0.003287085 -0.002208713 0.003076051 18 1 0.000271687 0.001076816 0.000737529 19 1 -0.000771531 -0.000684898 -0.000521725 20 1 0.000270787 -0.000609704 0.000572372 21 1 -0.000152782 -0.000673742 0.000758647 22 1 0.000765078 -0.000887263 -0.001631002 23 1 0.000143922 0.000277151 -0.000325572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008863157 RMS 0.002180669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421540 RMS 0.001256173 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 --- -0.07197 -0.00233 0.00474 0.01188 0.01478 Eigenvalues --- 0.01753 0.01937 0.01998 0.02294 0.02400 Eigenvalues --- 0.02596 0.03030 0.03178 0.03532 0.03666 Eigenvalues --- 0.03880 0.04233 0.04598 0.05055 0.05268 Eigenvalues --- 0.05439 0.06603 0.06834 0.07172 0.07222 Eigenvalues --- 0.07597 0.08345 0.08646 0.08739 0.09987 Eigenvalues --- 0.10736 0.11470 0.12648 0.14034 0.15665 Eigenvalues --- 0.15853 0.17074 0.18303 0.19430 0.24302 Eigenvalues --- 0.25010 0.27078 0.27168 0.29027 0.30789 Eigenvalues --- 0.31310 0.31373 0.31457 0.32199 0.32546 Eigenvalues --- 0.32679 0.32902 0.33054 0.33237 0.34080 Eigenvalues --- 0.34114 0.35882 0.37502 0.41099 0.43331 Eigenvalues --- 0.55756 0.96265 0.995201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D36 R5 1 0.51557 0.50511 -0.16582 0.16043 -0.15589 D78 D35 D6 D19 D80 1 -0.14766 0.14155 -0.13841 0.13835 -0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00107 -0.01628 0.00356 -0.07197 2 R2 -0.02552 -0.02948 -0.00057 -0.00233 3 R3 0.00047 -0.01357 0.00156 0.00474 4 R4 0.21906 0.06693 -0.00019 0.01188 5 R5 0.05782 -0.15589 0.00001 0.01478 6 R6 -0.25856 0.51557 0.00011 0.01753 7 R7 0.01020 -0.01316 -0.00027 0.01937 8 R8 0.00422 -0.00911 0.00027 0.01998 9 R9 -0.34792 0.50511 0.00039 0.02294 10 R10 0.01046 -0.01051 -0.00015 0.02400 11 R11 -0.00621 -0.01848 0.00033 0.02596 12 R12 0.00042 -0.01621 0.00032 0.03030 13 R13 0.36758 0.01651 0.00018 0.03178 14 R14 0.02207 -0.00214 0.00051 0.03532 15 R15 0.00458 -0.01168 -0.00044 0.03666 16 R16 -0.00226 0.00088 -0.00026 0.03880 17 R17 -0.00093 -0.00148 0.00019 0.04233 18 R18 0.05348 -0.10114 0.00015 0.04598 19 R19 0.00617 -0.00175 0.00001 0.05055 20 R20 0.01552 -0.01788 0.00018 0.05268 21 R21 0.04906 -0.10723 -0.00035 0.05439 22 R22 0.00602 -0.00207 -0.00026 0.06603 23 R23 -0.00163 -0.00298 0.00003 0.06834 24 R24 0.00613 0.00389 -0.00008 0.07172 25 R25 -0.02780 0.09318 -0.00008 0.07222 26 R26 -0.00217 0.00145 0.00014 0.07597 27 R27 -0.00219 0.00220 0.00068 0.08345 28 A1 0.01052 -0.00291 0.00002 0.08646 29 A2 0.00181 0.00525 0.00006 0.08739 30 A3 -0.04550 0.03782 -0.00015 0.09987 31 A4 -0.01237 -0.00261 -0.00092 0.10736 32 A5 -0.01595 -0.01427 -0.00025 0.11470 33 A6 -0.01594 0.02066 -0.00033 0.12648 34 A7 0.06364 -0.05260 -0.00035 0.14034 35 A8 -0.02177 0.01854 0.00013 0.15665 36 A9 0.02133 -0.02089 0.00020 0.15853 37 A10 -0.04871 0.03779 0.00007 0.17074 38 A11 0.07248 -0.06654 0.00047 0.18303 39 A12 -0.00709 0.01132 -0.00008 0.19430 40 A13 -0.00504 0.00197 0.00265 0.24302 41 A14 -0.04436 0.03563 0.00037 0.25010 42 A15 0.06420 -0.05576 0.00054 0.27078 43 A16 -0.02399 0.02244 -0.00286 0.27168 44 A17 0.09696 -0.08974 -0.00437 0.29027 45 A18 -0.00175 -0.00350 0.00135 0.30789 46 A19 -0.00008 0.00619 0.00085 0.31310 47 A20 0.00185 -0.00255 0.00047 0.31373 48 A21 0.01451 -0.02468 0.00108 0.31457 49 A22 -0.00849 -0.01172 0.00318 0.32199 50 A23 -0.01295 0.01842 -0.00163 0.32546 51 A24 0.00533 -0.00372 0.00010 0.32679 52 A25 -0.00143 0.00258 -0.00312 0.32902 53 A26 0.00229 -0.01032 -0.00012 0.33054 54 A27 0.00464 -0.00432 0.00248 0.33237 55 A28 0.00317 -0.00423 0.00014 0.34080 56 A29 0.04530 -0.04428 0.00183 0.34114 57 A30 0.08966 -0.06488 -0.00691 0.35882 58 A31 0.00554 -0.01441 0.00055 0.37502 59 A32 -0.04100 0.03013 -0.01001 0.41099 60 A33 -0.00111 0.00086 -0.00245 0.43331 61 A34 -0.00877 0.01366 0.00070 0.55756 62 A35 0.04530 -0.05562 -0.00148 0.96265 63 A36 0.06405 -0.05689 -0.00613 0.99520 64 A37 0.03767 -0.03185 0.000001000.00000 65 A38 -0.04110 0.03775 0.000001000.00000 66 A39 -0.00610 0.01233 0.000001000.00000 67 A40 -0.01283 0.00868 0.000001000.00000 68 A41 -0.01682 0.01635 0.000001000.00000 69 A42 0.00397 -0.01592 0.000001000.00000 70 A43 0.01191 -0.01092 0.000001000.00000 71 A44 0.00151 -0.01272 0.000001000.00000 72 A45 0.00100 0.01628 0.000001000.00000 73 A46 -0.00082 0.00606 0.000001000.00000 74 A47 -0.09894 0.06770 0.000001000.00000 75 A48 -0.12046 0.07168 0.000001000.00000 76 A49 -0.01553 0.01200 0.000001000.00000 77 A50 -0.00634 0.01287 0.000001000.00000 78 A51 0.02397 -0.02423 0.000001000.00000 79 A52 -0.01958 0.02142 0.000001000.00000 80 A53 -0.00393 0.00832 0.000001000.00000 81 A54 0.02594 -0.02794 0.000001000.00000 82 D1 0.00680 0.02314 0.000001000.00000 83 D2 0.05046 -0.01409 0.000001000.00000 84 D3 0.16832 -0.11917 0.000001000.00000 85 D4 0.00382 0.00390 0.000001000.00000 86 D5 0.04748 -0.03333 0.000001000.00000 87 D6 0.16533 -0.13841 0.000001000.00000 88 D7 -0.06388 0.02203 0.000001000.00000 89 D8 0.09764 -0.12029 0.000001000.00000 90 D9 -0.00733 -0.03085 0.000001000.00000 91 D10 -0.00508 -0.01570 0.000001000.00000 92 D11 0.07963 -0.03698 0.000001000.00000 93 D12 0.07573 -0.02907 0.000001000.00000 94 D13 -0.00322 -0.00760 0.000001000.00000 95 D14 0.06415 -0.06494 0.000001000.00000 96 D15 0.16815 -0.16582 0.000001000.00000 97 D16 -0.07691 0.05156 0.000001000.00000 98 D17 -0.00954 -0.00579 0.000001000.00000 99 D18 0.09446 -0.10666 0.000001000.00000 100 D19 -0.16656 0.13835 0.000001000.00000 101 D20 -0.09918 0.08101 0.000001000.00000 102 D21 0.00481 -0.01987 0.000001000.00000 103 D22 -0.01540 0.01946 0.000001000.00000 104 D23 0.00437 0.00327 0.000001000.00000 105 D24 -0.00112 0.01067 0.000001000.00000 106 D25 -0.00039 0.01419 0.000001000.00000 107 D26 0.01938 -0.00200 0.000001000.00000 108 D27 0.01389 0.00540 0.000001000.00000 109 D28 -0.01821 0.02275 0.000001000.00000 110 D29 0.00156 0.00655 0.000001000.00000 111 D30 -0.00392 0.01395 0.000001000.00000 112 D31 -0.00173 -0.01060 0.000001000.00000 113 D32 0.00215 0.00828 0.000001000.00000 114 D33 -0.01994 0.00625 0.000001000.00000 115 D34 -0.01607 0.02513 0.000001000.00000 116 D35 -0.16858 0.14155 0.000001000.00000 117 D36 -0.16471 0.16043 0.000001000.00000 118 D37 0.00901 0.00368 0.000001000.00000 119 D38 -0.00742 0.01438 0.000001000.00000 120 D39 -0.00105 0.01594 0.000001000.00000 121 D40 0.02595 -0.00613 0.000001000.00000 122 D41 0.00952 0.00457 0.000001000.00000 123 D42 0.01589 0.00613 0.000001000.00000 124 D43 0.02188 -0.00194 0.000001000.00000 125 D44 0.00545 0.00877 0.000001000.00000 126 D45 0.01182 0.01032 0.000001000.00000 127 D46 0.00598 0.02518 0.000001000.00000 128 D47 -0.03213 0.04335 0.000001000.00000 129 D48 0.00294 0.01024 0.000001000.00000 130 D49 -0.03518 0.02841 0.000001000.00000 131 D50 -0.04927 0.03268 0.000001000.00000 132 D51 0.02534 0.00704 0.000001000.00000 133 D52 -0.09716 0.10245 0.000001000.00000 134 D53 0.05571 -0.03301 0.000001000.00000 135 D54 0.02396 0.00283 0.000001000.00000 136 D55 -0.09855 0.09824 0.000001000.00000 137 D56 0.05432 -0.03722 0.000001000.00000 138 D57 0.02993 -0.00291 0.000001000.00000 139 D58 -0.09258 0.09250 0.000001000.00000 140 D59 0.06030 -0.04296 0.000001000.00000 141 D60 -0.05153 0.03070 0.000001000.00000 142 D61 -0.05781 0.01397 0.000001000.00000 143 D62 -0.04981 0.00600 0.000001000.00000 144 D63 -0.05161 0.03079 0.000001000.00000 145 D64 -0.05788 0.01406 0.000001000.00000 146 D65 -0.04988 0.00609 0.000001000.00000 147 D66 -0.05941 0.04439 0.000001000.00000 148 D67 -0.06569 0.02766 0.000001000.00000 149 D68 -0.05769 0.01969 0.000001000.00000 150 D69 0.03974 -0.04348 0.000001000.00000 151 D70 0.05655 -0.04134 0.000001000.00000 152 D71 0.13861 -0.12831 0.000001000.00000 153 D72 0.15541 -0.12617 0.000001000.00000 154 D73 -0.02062 0.01139 0.000001000.00000 155 D74 -0.00382 0.01354 0.000001000.00000 156 D75 0.08151 -0.05609 0.000001000.00000 157 D76 0.08610 -0.03744 0.000001000.00000 158 D77 0.08571 -0.04616 0.000001000.00000 159 D78 0.17436 -0.14766 0.000001000.00000 160 D79 0.17895 -0.12902 0.000001000.00000 161 D80 0.17856 -0.13774 0.000001000.00000 162 D81 0.01592 0.00659 0.000001000.00000 163 D82 0.02050 0.02523 0.000001000.00000 164 D83 0.02011 0.01651 0.000001000.00000 165 D84 -0.06119 0.04232 0.000001000.00000 166 D85 -0.07967 0.03332 0.000001000.00000 167 D86 -0.14508 0.13459 0.000001000.00000 168 D87 -0.16356 0.12560 0.000001000.00000 169 D88 0.01912 -0.02762 0.000001000.00000 170 D89 0.00064 -0.03661 0.000001000.00000 171 D90 -0.05245 -0.00105 0.000001000.00000 172 D91 0.02670 -0.00862 0.000001000.00000 173 D92 -0.04010 -0.02560 0.000001000.00000 174 D93 0.03905 -0.03317 0.000001000.00000 175 D94 -0.04194 -0.02226 0.000001000.00000 176 D95 0.03721 -0.02983 0.000001000.00000 177 D96 -0.01704 0.00518 0.000001000.00000 178 D97 -0.00167 0.01784 0.000001000.00000 179 D98 -0.03084 -0.00053 0.000001000.00000 180 D99 -0.01547 0.01213 0.000001000.00000 RFO step: Lambda0=1.754456449D-04 Lambda=-2.54831800D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.05359732 RMS(Int)= 0.00388753 Iteration 2 RMS(Cart)= 0.00394084 RMS(Int)= 0.00076329 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00076326 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82425 -0.00280 0.00000 -0.01623 -0.01648 2.80777 R2 2.66719 -0.00320 0.00000 -0.01173 -0.01018 2.65701 R3 2.30861 -0.00425 0.00000 -0.00365 -0.00365 2.30496 R4 4.46735 0.00090 0.00000 -0.02699 -0.02724 4.44011 R5 2.66607 -0.00452 0.00000 -0.00929 -0.00954 2.65652 R6 4.07914 0.00271 0.00000 0.01871 0.01852 4.09767 R7 2.06694 -0.00061 0.00000 -0.00342 -0.00342 2.06353 R8 2.81370 -0.00276 0.00000 -0.00639 -0.00633 2.80737 R9 4.18219 0.00171 0.00000 -0.05732 -0.05745 4.12473 R10 2.06367 -0.00042 0.00000 0.00049 0.00049 2.06416 R11 2.67088 -0.00381 0.00000 -0.00818 -0.00858 2.66230 R12 2.30941 -0.00438 0.00000 -0.00497 -0.00497 2.30444 R13 5.01971 -0.00065 0.00000 -0.24843 -0.24907 4.77065 R14 2.80454 0.00444 0.00000 0.02258 0.02269 2.82723 R15 2.87261 0.00244 0.00000 0.01780 0.01793 2.89054 R16 2.12606 0.00118 0.00000 0.00627 0.00627 2.13233 R17 2.12257 0.00059 0.00000 0.00353 0.00353 2.12610 R18 2.61771 0.00542 0.00000 0.03243 0.03280 2.65051 R19 2.08009 0.00099 0.00000 0.00490 0.00490 2.08499 R20 2.80561 0.00507 0.00000 0.02922 0.02892 2.83453 R21 2.62305 0.00480 0.00000 0.02907 0.02921 2.65226 R22 2.08212 0.00099 0.00000 0.00513 0.00513 2.08726 R23 2.12505 0.00092 0.00000 0.00595 0.00595 2.13101 R24 2.12305 -0.00023 0.00000 0.00304 0.00345 2.12650 R25 2.63914 0.00447 0.00000 0.01719 0.01775 2.65689 R26 2.07621 0.00091 0.00000 0.00446 0.00446 2.08066 R27 2.07661 0.00083 0.00000 0.00426 0.00426 2.08087 A1 1.90124 0.00093 0.00000 0.00271 0.00228 1.90352 A2 2.35179 -0.00025 0.00000 -0.00143 -0.00239 2.34940 A3 1.58089 0.00175 0.00000 0.01770 0.01538 1.59627 A4 2.03003 -0.00069 0.00000 -0.00147 -0.00014 2.02989 A5 1.63354 -0.00134 0.00000 0.06268 0.06382 1.69736 A6 1.86500 -0.00031 0.00000 0.00431 0.00454 1.86953 A7 1.75789 -0.00053 0.00000 -0.04405 -0.04466 1.71323 A8 2.08776 0.00034 0.00000 0.01874 0.01843 2.10619 A9 1.86629 0.00116 0.00000 -0.00230 -0.00355 1.86273 A10 2.19518 0.00021 0.00000 0.00245 0.00162 2.19680 A11 1.58932 -0.00098 0.00000 -0.00271 -0.00135 1.58797 A12 1.87138 -0.00031 0.00000 -0.00704 -0.00678 1.86460 A13 1.87697 0.00123 0.00000 0.01479 0.01270 1.88967 A14 2.20500 0.00012 0.00000 -0.00825 -0.00892 2.19607 A15 1.74209 -0.00049 0.00000 0.03524 0.03546 1.77755 A16 2.10859 0.00008 0.00000 -0.01020 -0.01121 2.09737 A17 1.52666 -0.00049 0.00000 0.00599 0.00739 1.53405 A18 1.90118 0.00108 0.00000 0.00441 0.00434 1.90552 A19 2.35534 -0.00013 0.00000 0.00143 0.00131 2.35665 A20 2.02663 -0.00094 0.00000 -0.00607 -0.00621 2.02042 A21 1.88521 -0.00138 0.00000 -0.00447 -0.00444 1.88076 A22 1.72460 0.00056 0.00000 -0.03200 -0.03480 1.68979 A23 1.98080 -0.00023 0.00000 -0.00464 -0.00540 1.97540 A24 1.86851 0.00022 0.00000 0.00075 0.00128 1.86979 A25 1.92400 0.00015 0.00000 0.00619 0.00615 1.93015 A26 1.90172 0.00039 0.00000 0.00510 0.00528 1.90701 A27 1.92380 -0.00032 0.00000 0.00166 0.00194 1.92574 A28 1.86015 -0.00019 0.00000 -0.00947 -0.00959 1.85056 A29 1.73071 -0.00056 0.00000 -0.00486 -0.00585 1.72486 A30 1.61267 -0.00059 0.00000 0.02662 0.02669 1.63936 A31 1.68701 0.00078 0.00000 -0.00267 -0.00203 1.68499 A32 2.08795 0.00088 0.00000 -0.00638 -0.00638 2.08157 A33 2.02723 -0.00025 0.00000 0.00493 0.00492 2.03215 A34 2.11103 -0.00050 0.00000 -0.00574 -0.00582 2.10521 A35 1.73264 -0.00103 0.00000 -0.00003 -0.00150 1.73114 A36 1.63350 -0.00059 0.00000 -0.02098 -0.02069 1.61281 A37 1.70776 0.00071 0.00000 -0.01079 -0.00992 1.69784 A38 2.09475 0.00082 0.00000 0.00416 0.00436 2.09911 A39 2.01941 -0.00011 0.00000 0.00118 0.00070 2.02011 A40 2.09527 -0.00033 0.00000 0.00777 0.00762 2.10289 A41 1.98267 0.00020 0.00000 0.00108 0.00098 1.98366 A42 1.90438 0.00041 0.00000 0.00479 0.00469 1.90906 A43 1.91448 -0.00055 0.00000 -0.00515 -0.00450 1.90998 A44 1.87922 -0.00007 0.00000 0.00370 0.00413 1.88335 A45 1.91908 -0.00002 0.00000 -0.00332 -0.00458 1.91450 A46 1.85963 0.00004 0.00000 -0.00097 -0.00059 1.85904 A47 1.93084 -0.00087 0.00000 0.00737 0.00576 1.93660 A48 2.04464 -0.00044 0.00000 0.06946 0.06974 2.11438 A49 2.06130 -0.00050 0.00000 -0.00181 -0.00192 2.05939 A50 2.10937 0.00052 0.00000 0.00063 0.00067 2.11004 A51 2.10087 -0.00007 0.00000 0.00122 0.00122 2.10209 A52 2.06467 -0.00085 0.00000 -0.00383 -0.00420 2.06047 A53 2.10551 0.00072 0.00000 0.00151 0.00171 2.10722 A54 2.09989 0.00007 0.00000 0.00175 0.00186 2.10175 D1 -0.03841 0.00025 0.00000 -0.00173 -0.00149 -0.03990 D2 1.90821 0.00121 0.00000 -0.02050 -0.02147 1.88675 D3 -2.67450 -0.00018 0.00000 -0.04507 -0.04571 -2.72021 D4 3.08447 -0.00018 0.00000 -0.01542 -0.01454 3.06993 D5 -1.25209 0.00077 0.00000 -0.03418 -0.03452 -1.28661 D6 0.44838 -0.00061 0.00000 -0.05876 -0.05876 0.38962 D7 -1.52946 -0.00036 0.00000 0.09059 0.09092 -1.43854 D8 2.11763 -0.00079 0.00000 0.04726 0.04670 2.16433 D9 0.02881 -0.00021 0.00000 0.00045 0.00025 0.02907 D10 -3.09796 0.00014 0.00000 0.01130 0.01065 -3.08731 D11 0.00741 0.00017 0.00000 -0.11385 -0.11389 -0.10647 D12 2.36211 -0.00001 0.00000 -0.10873 -0.10627 2.25584 D13 0.03179 -0.00024 0.00000 0.00197 0.00178 0.03357 D14 1.89174 -0.00041 0.00000 0.04495 0.04442 1.93616 D15 -2.64465 -0.00002 0.00000 0.06102 0.06022 -2.58444 D16 -1.83887 0.00001 0.00000 0.05061 0.05140 -1.78747 D17 0.02109 -0.00016 0.00000 0.09360 0.09404 0.11513 D18 1.76788 0.00023 0.00000 0.10967 0.10984 1.87771 D19 2.62785 0.00026 0.00000 0.05489 0.05531 2.68316 D20 -1.79538 0.00009 0.00000 0.09787 0.09795 -1.69743 D21 -0.04859 0.00048 0.00000 0.11394 0.11375 0.06516 D22 -0.88025 0.00004 0.00000 -0.07008 -0.06928 -0.94953 D23 -2.99577 -0.00049 0.00000 -0.06954 -0.06893 -3.06469 D24 1.17545 -0.00015 0.00000 -0.07163 -0.07143 1.10402 D25 1.06538 -0.00015 0.00000 -0.08379 -0.08275 0.98264 D26 -1.05014 -0.00067 0.00000 -0.08326 -0.08239 -1.13253 D27 3.12108 -0.00033 0.00000 -0.08535 -0.08489 3.03619 D28 -2.98230 -0.00001 0.00000 -0.08284 -0.08247 -3.06476 D29 1.18537 -0.00054 0.00000 -0.08231 -0.08211 1.10326 D30 -0.92660 -0.00020 0.00000 -0.08440 -0.08461 -1.01121 D31 -0.01528 0.00010 0.00000 -0.00173 -0.00164 -0.01693 D32 3.11590 0.00074 0.00000 -0.03037 -0.03114 3.08476 D33 -1.96926 -0.00095 0.00000 -0.02993 -0.02793 -1.99719 D34 1.16192 -0.00031 0.00000 -0.05857 -0.05743 1.10449 D35 2.69206 -0.00008 0.00000 -0.05629 -0.05546 2.63660 D36 -0.45994 0.00055 0.00000 -0.08493 -0.08496 -0.54490 D37 -1.08638 -0.00004 0.00000 -0.08224 -0.08259 -1.16896 D38 1.01727 0.00065 0.00000 -0.08382 -0.08427 0.93300 D39 3.13864 0.00015 0.00000 -0.08563 -0.08593 3.05271 D40 0.86323 -0.00019 0.00000 -0.07090 -0.07067 0.79256 D41 2.96688 0.00050 0.00000 -0.07249 -0.07236 2.89452 D42 -1.19494 -0.00001 0.00000 -0.07430 -0.07402 -1.26896 D43 2.97237 -0.00022 0.00000 -0.07839 -0.07830 2.89407 D44 -1.20717 0.00047 0.00000 -0.07997 -0.07999 -1.28716 D45 0.91421 -0.00003 0.00000 -0.08178 -0.08165 0.83255 D46 -0.00898 0.00007 0.00000 0.00082 0.00089 -0.00809 D47 1.10562 0.00089 0.00000 0.06463 0.06384 1.16945 D48 3.14081 -0.00044 0.00000 0.02336 0.02401 -3.11836 D49 -2.02777 0.00038 0.00000 0.08717 0.08695 -1.94082 D50 -0.34932 0.00038 0.00000 -0.09640 -0.09720 -0.44652 D51 1.10418 -0.00075 0.00000 -0.02156 -0.02190 1.08228 D52 -0.60759 0.00006 0.00000 -0.04840 -0.04819 -0.65578 D53 2.88660 -0.00023 0.00000 -0.02589 -0.02606 2.86054 D54 -3.08005 -0.00026 0.00000 -0.01750 -0.01773 -3.09777 D55 1.49136 0.00056 0.00000 -0.04435 -0.04402 1.44734 D56 -1.29763 0.00027 0.00000 -0.02184 -0.02189 -1.31952 D57 -1.06340 -0.00028 0.00000 -0.02511 -0.02521 -1.08862 D58 -2.77518 0.00054 0.00000 -0.05195 -0.05150 -2.82668 D59 0.71901 0.00025 0.00000 -0.02944 -0.02938 0.68964 D60 0.05859 0.00002 0.00000 0.05189 0.05181 0.11040 D61 2.15526 0.00034 0.00000 0.06070 0.06106 2.21633 D62 -2.09686 0.00032 0.00000 0.05937 0.06048 -2.03638 D63 -2.02145 -0.00038 0.00000 0.05038 0.05001 -1.97144 D64 0.07522 -0.00006 0.00000 0.05919 0.05926 0.13449 D65 2.10629 -0.00009 0.00000 0.05785 0.05868 2.16497 D66 2.22628 -0.00020 0.00000 0.05790 0.05741 2.28369 D67 -1.96023 0.00012 0.00000 0.06671 0.06666 -1.89356 D68 0.07084 0.00010 0.00000 0.06537 0.06608 0.13692 D69 -1.18871 0.00066 0.00000 0.01027 0.01133 -1.17737 D70 1.79010 0.00031 0.00000 0.01060 0.01129 1.80140 D71 0.59078 -0.00020 0.00000 0.01929 0.01913 0.60991 D72 -2.71360 -0.00055 0.00000 0.01962 0.01909 -2.69451 D73 -2.92065 0.00017 0.00000 -0.00215 -0.00175 -2.92241 D74 0.05816 -0.00018 0.00000 -0.00182 -0.00179 0.05636 D75 -1.21754 0.00110 0.00000 -0.00793 -0.00753 -1.22508 D76 2.95478 0.00051 0.00000 -0.01725 -0.01700 2.93778 D77 0.93539 0.00051 0.00000 -0.01641 -0.01617 0.91922 D78 0.52172 -0.00002 0.00000 -0.03171 -0.03184 0.48988 D79 -1.58914 -0.00061 0.00000 -0.04104 -0.04131 -1.63045 D80 2.67465 -0.00061 0.00000 -0.04019 -0.04047 2.63417 D81 -3.02260 0.00086 0.00000 0.00411 0.00443 -3.01818 D82 1.14972 0.00027 0.00000 -0.00522 -0.00504 1.14468 D83 -0.86967 0.00028 0.00000 -0.00437 -0.00421 -0.87388 D84 1.20582 -0.00105 0.00000 -0.00882 -0.01010 1.19571 D85 -1.76298 -0.00066 0.00000 -0.00525 -0.00625 -1.76922 D86 -0.58961 0.00036 0.00000 0.00314 0.00341 -0.58621 D87 2.72478 0.00075 0.00000 0.00671 0.00726 2.73204 D88 2.97223 -0.00063 0.00000 -0.03268 -0.03295 2.93928 D89 0.00343 -0.00024 0.00000 -0.02911 -0.02910 -0.02566 D90 1.51602 -0.00065 0.00000 0.06675 0.06458 1.58060 D91 0.91625 0.00038 0.00000 0.04331 0.04532 0.96157 D92 -0.67633 -0.00051 0.00000 0.07131 0.06964 -0.60669 D93 -1.27610 0.00052 0.00000 0.04787 0.05038 -1.22572 D94 -2.70806 -0.00044 0.00000 0.06917 0.06743 -2.64063 D95 2.97535 0.00059 0.00000 0.04573 0.04818 3.02353 D96 0.02036 0.00000 0.00000 0.00412 0.00399 0.02435 D97 2.98972 -0.00032 0.00000 0.00054 0.00014 2.98986 D98 -2.95928 0.00029 0.00000 0.00385 0.00409 -2.95519 D99 0.01009 -0.00003 0.00000 0.00027 0.00023 0.01032 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.213223 0.001800 NO RMS Displacement 0.054652 0.001200 NO Predicted change in Energy=-1.235432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925224 5.351819 0.551529 2 6 0 -3.002924 3.911797 0.909200 3 6 0 -4.247858 3.439972 0.457852 4 6 0 -4.919101 4.578375 -0.220731 5 8 0 -4.088518 5.714137 -0.150180 6 8 0 -5.966987 4.724914 -0.826975 7 8 0 -2.117327 6.242643 0.755184 8 6 0 -3.369544 3.050891 -2.203347 9 6 0 -3.898435 2.070023 -1.205095 10 6 0 -1.512965 3.168768 -0.479991 11 6 0 -2.073539 3.727780 -1.754028 12 1 0 -3.180556 2.482642 -3.159705 13 1 0 -4.149131 3.823684 -2.450030 14 1 0 -1.291606 3.609987 -2.557998 15 1 0 -2.249187 4.833223 -1.638147 16 6 0 -2.997833 1.271939 -0.484512 17 6 0 -1.760639 1.834006 -0.123727 18 1 0 -0.646913 3.709702 -0.058884 19 1 0 -4.948689 1.757047 -1.332953 20 1 0 -1.083615 1.299278 0.560547 21 1 0 -3.306639 0.295981 -0.079008 22 1 0 -2.437740 3.516794 1.755924 23 1 0 -4.842255 2.653469 0.928209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485810 0.000000 3 C 2.326649 1.405771 0.000000 4 C 2.273796 2.322240 1.485598 0.000000 5 O 1.406031 2.355680 2.359432 1.408829 0.000000 6 O 3.397882 3.530032 2.501452 1.219455 2.228285 7 O 1.219730 2.498170 3.533064 3.401785 2.232622 8 C 3.616771 3.250156 2.829275 2.943654 3.438792 9 C 3.847474 2.943521 2.182716 2.881416 3.798492 10 C 2.797180 2.168391 2.903917 3.695398 3.636090 11 C 2.945923 2.826730 3.114949 3.342414 3.252396 12 H 4.697939 4.316251 3.891315 4.006520 4.508236 13 H 3.583643 3.550489 2.934750 2.476325 2.977716 14 H 3.920694 3.878293 4.226544 4.422591 4.248264 15 H 2.349606 2.811783 3.213883 3.033555 2.524518 16 C 4.209996 2.985181 2.674131 3.833193 4.586337 17 C 3.766594 2.632000 3.017220 4.185313 4.524946 18 H 2.873996 2.555155 3.647817 4.362611 3.983810 19 H 4.535203 3.668269 2.555461 3.032788 4.218697 20 H 4.451369 3.260454 3.821720 5.106253 5.387537 21 H 5.109261 3.760707 3.325476 4.578101 5.474743 22 H 2.248449 1.091972 2.228771 3.345335 3.344640 23 H 3.331364 2.228651 1.092305 2.243040 3.331475 6 7 8 9 10 6 O 0.000000 7 O 4.430193 0.000000 8 C 3.382819 4.528602 0.000000 9 C 3.386787 4.942247 1.496107 0.000000 10 C 4.730782 3.367435 2.535890 2.724607 0.000000 11 C 4.124638 3.552830 1.529606 2.525813 1.499969 12 H 4.270083 5.531223 1.128382 2.122759 3.229938 13 H 2.598292 4.500332 1.125085 2.165188 3.355494 14 H 5.108688 4.311597 2.180870 3.316232 2.135834 15 H 3.806805 2.780627 2.179761 3.246972 2.157257 16 C 4.566858 5.198080 2.501447 1.402592 2.408903 17 C 5.152210 4.509522 2.897276 2.407330 1.403516 18 H 5.470265 3.039838 3.527814 3.817688 1.104529 19 H 3.178236 5.700658 2.219305 1.103329 3.811128 20 H 6.124338 5.054038 3.991582 3.410975 2.182213 21 H 5.220379 6.121530 3.479411 2.183007 3.410419 22 H 4.537235 2.921369 4.094038 3.604776 2.444513 23 H 2.938805 4.509694 3.483312 2.404619 3.651401 11 12 13 14 15 11 C 0.000000 12 H 2.179859 0.000000 13 H 2.191278 1.800048 0.000000 14 H 1.127680 2.280590 2.867538 0.000000 15 H 1.125294 2.950902 2.299589 1.805379 0.000000 16 C 2.914986 2.942083 3.420549 3.560480 3.817603 17 C 2.518366 3.413805 3.882705 3.049553 3.395210 18 H 2.215649 4.188092 4.242181 2.582855 2.514688 19 H 3.511065 2.643823 2.481560 4.278828 4.104060 20 H 3.497832 4.431455 4.983331 3.886895 4.322220 21 H 4.012913 3.779957 4.333154 4.603084 4.912808 22 H 3.535098 5.077859 4.551163 4.464552 3.645306 23 H 4.001790 4.416046 3.641747 5.067116 4.249884 16 17 18 19 20 16 C 0.000000 17 C 1.405964 0.000000 18 H 3.413307 2.182389 0.000000 19 H 2.181977 3.410545 4.892993 0.000000 20 H 2.181083 1.101147 2.526766 4.328243 0.000000 21 H 1.101040 2.181201 4.327590 2.530498 2.521402 22 H 3.220657 2.612150 2.556913 4.352325 2.860063 23 H 2.703016 3.357744 4.437440 2.434698 4.012030 21 22 23 21 H 0.000000 22 H 3.807309 0.000000 23 H 2.988370 2.685542 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512483 -1.074488 -0.207488 2 6 0 -0.337929 -0.752993 -1.058778 3 6 0 -0.248217 0.648207 -1.127952 4 6 0 -1.340342 1.191622 -0.280033 5 8 0 -2.079022 0.122674 0.264487 6 8 0 -1.695738 2.308032 0.058186 7 8 0 -2.073081 -2.105560 0.124716 8 6 0 1.090988 0.892774 1.352272 9 6 0 1.528658 1.275338 -0.026286 10 6 0 1.217334 -1.411548 0.301141 11 6 0 0.836041 -0.607322 1.508511 12 1 0 1.911365 1.206708 2.060561 13 1 0 0.178830 1.477976 1.654469 14 1 0 1.426834 -0.997920 2.386041 15 1 0 -0.249159 -0.779350 1.751480 16 6 0 2.387139 0.421863 -0.734704 17 6 0 2.236532 -0.964264 -0.553862 18 1 0 0.936815 -2.479526 0.327920 19 1 0 1.463939 2.346527 -0.282605 20 1 0 2.787229 -1.672897 -1.191903 21 1 0 3.049676 0.812942 -1.522353 22 1 0 0.005917 -1.454556 -1.821655 23 1 0 0.124962 1.223787 -1.977996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231808 0.8767235 0.6727540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2718438403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.023606 0.003065 0.012956 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) = -0.490790626677E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128103 0.001228642 0.003319595 2 6 0.003514395 -0.001578251 0.001139358 3 6 -0.003467230 -0.003560031 0.001957530 4 6 0.000357262 -0.001004146 -0.004527357 5 8 -0.001180813 0.002339434 -0.000393235 6 8 -0.003840792 0.000384510 0.000044712 7 8 0.002157678 0.001604138 -0.000730080 8 6 0.002972135 -0.002945447 0.004056861 9 6 0.008665922 -0.000322859 0.002655114 10 6 -0.004939193 -0.007619049 -0.003029037 11 6 -0.001469669 -0.005135132 0.004099259 12 1 0.000224198 0.000725570 0.001568124 13 1 0.001150168 -0.000579597 0.001636726 14 1 -0.001616699 -0.000518115 0.001811894 15 1 0.001186138 -0.000896965 -0.001380553 16 6 0.002347120 0.010572833 -0.002546895 17 6 -0.007733687 0.006792561 -0.006046254 18 1 -0.001289335 -0.001388512 -0.001167002 19 1 0.001994945 -0.000143427 -0.000889306 20 1 -0.001132979 0.000902926 -0.001248014 21 1 0.000490379 0.001852953 -0.000501308 22 1 0.000573265 0.000156842 0.000357220 23 1 -0.000091311 -0.000868874 -0.000187352 ------------------------------------------------------------------- Cartesian Forces: Max 0.010572833 RMS 0.003105646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012056521 RMS 0.002046200 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 8 9 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06908 -0.00742 0.00236 0.00611 0.01466 Eigenvalues --- 0.01546 0.01908 0.01999 0.02265 0.02380 Eigenvalues --- 0.02427 0.02843 0.03150 0.03369 0.03736 Eigenvalues --- 0.03807 0.04196 0.04581 0.05057 0.05317 Eigenvalues --- 0.05423 0.06624 0.06794 0.07135 0.07284 Eigenvalues --- 0.07599 0.07904 0.08698 0.08743 0.09951 Eigenvalues --- 0.10718 0.11275 0.12533 0.13908 0.15649 Eigenvalues --- 0.15849 0.17107 0.18144 0.19424 0.24436 Eigenvalues --- 0.24977 0.27045 0.27137 0.29237 0.30743 Eigenvalues --- 0.31309 0.31377 0.31473 0.32087 0.32549 Eigenvalues --- 0.32679 0.32975 0.33052 0.33292 0.34080 Eigenvalues --- 0.34160 0.36700 0.37563 0.42669 0.44570 Eigenvalues --- 0.56159 0.96267 0.995371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D15 R5 1 0.52560 0.48915 0.16753 -0.16426 -0.15228 D78 D19 D35 D6 D86 1 -0.14749 0.14681 0.13785 -0.13761 0.13547 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00051 -0.01431 0.00103 -0.06908 2 R2 -0.02768 -0.02276 -0.00122 -0.00742 3 R3 0.00079 -0.01066 0.00104 0.00236 4 R4 0.22838 0.06996 0.00074 0.00611 5 R5 0.05471 -0.15228 -0.00001 0.01466 6 R6 -0.24557 0.52560 0.00016 0.01546 7 R7 0.00967 -0.01363 -0.00007 0.01908 8 R8 0.00580 -0.00431 0.00011 0.01999 9 R9 -0.33606 0.48915 -0.00021 0.02265 10 R10 0.00966 -0.00942 -0.00016 0.02380 11 R11 -0.00373 -0.01532 0.00031 0.02427 12 R12 0.00082 -0.01424 0.00020 0.02843 13 R13 0.38761 0.01663 -0.00043 0.03150 14 R14 0.01766 -0.00732 0.00089 0.03369 15 R15 0.00337 -0.01332 0.00017 0.03736 16 R16 -0.00242 0.00066 0.00090 0.03807 17 R17 -0.00104 -0.00239 0.00047 0.04196 18 R18 0.05038 -0.10892 -0.00046 0.04581 19 R19 0.00545 -0.00308 -0.00023 0.05057 20 R20 0.01374 -0.02654 -0.00014 0.05317 21 R21 0.04462 -0.11702 0.00087 0.05423 22 R22 0.00534 -0.00416 0.00007 0.06624 23 R23 -0.00175 -0.00350 0.00032 0.06794 24 R24 0.00593 0.00588 -0.00028 0.07135 25 R25 -0.02766 0.08973 0.00007 0.07284 26 R26 -0.00225 0.00015 -0.00032 0.07599 27 R27 -0.00226 0.00070 0.00066 0.07904 28 A1 0.01031 -0.00341 -0.00081 0.08698 29 A2 0.00321 0.00481 0.00003 0.08743 30 A3 -0.04082 0.04180 0.00034 0.09951 31 A4 -0.01357 -0.00164 -0.00036 0.10718 32 A5 -0.02288 -0.02356 -0.00122 0.11275 33 A6 -0.01272 0.01938 -0.00053 0.12533 34 A7 0.06289 -0.05825 -0.00066 0.13908 35 A8 -0.01908 0.01812 0.00006 0.15649 36 A9 0.02269 -0.02312 0.00032 0.15849 37 A10 -0.04557 0.03677 0.00001 0.17107 38 A11 0.06953 -0.06734 -0.00052 0.18144 39 A12 -0.00988 0.01515 -0.00002 0.19424 40 A13 -0.00710 0.00106 -0.00261 0.24436 41 A14 -0.04414 0.03504 -0.00076 0.24977 42 A15 0.06379 -0.06161 -0.00095 0.27045 43 A16 -0.02749 0.02660 -0.00291 0.27137 44 A17 0.09395 -0.08229 0.00465 0.29237 45 A18 -0.00082 -0.00788 -0.00019 0.30743 46 A19 -0.00040 0.00837 -0.00046 0.31309 47 A20 0.00136 0.00040 -0.00046 0.31377 48 A21 0.01328 -0.02222 -0.00151 0.31473 49 A22 -0.00375 -0.00781 -0.00279 0.32087 50 A23 -0.01236 0.02097 0.00114 0.32549 51 A24 0.00493 -0.00466 0.00005 0.32679 52 A25 -0.00137 0.00098 0.00251 0.32975 53 A26 0.00156 -0.01036 -0.00018 0.33052 54 A27 0.00501 -0.00505 -0.00218 0.33292 55 A28 0.00327 -0.00369 0.00008 0.34080 56 A29 0.04512 -0.03945 -0.00187 0.34160 57 A30 0.09014 -0.06367 0.00813 0.36700 58 A31 -0.00054 -0.01728 -0.00243 0.37563 59 A32 -0.04165 0.02864 -0.01083 0.42669 60 A33 -0.00124 0.00168 -0.01843 0.44570 61 A34 -0.00871 0.01572 -0.01157 0.56159 62 A35 0.04591 -0.05546 0.00163 0.96267 63 A36 0.06353 -0.05913 0.00344 0.99537 64 A37 0.03377 -0.03217 0.000001000.00000 65 A38 -0.03948 0.03641 0.000001000.00000 66 A39 -0.00413 0.01133 0.000001000.00000 67 A40 -0.00983 0.00682 0.000001000.00000 68 A41 -0.01632 0.01415 0.000001000.00000 69 A42 0.00397 -0.01472 0.000001000.00000 70 A43 0.00875 -0.00823 0.000001000.00000 71 A44 -0.00002 -0.01548 0.000001000.00000 72 A45 0.00541 0.01928 0.000001000.00000 73 A46 -0.00102 0.00425 0.000001000.00000 74 A47 -0.09893 0.05945 0.000001000.00000 75 A48 -0.13128 0.06554 0.000001000.00000 76 A49 -0.01498 0.01203 0.000001000.00000 77 A50 -0.00627 0.01250 0.000001000.00000 78 A51 0.02279 -0.02367 0.000001000.00000 79 A52 -0.02047 0.02420 0.000001000.00000 80 A53 -0.00335 0.00702 0.000001000.00000 81 A54 0.02568 -0.02924 0.000001000.00000 82 D1 0.00470 0.02608 0.000001000.00000 83 D2 0.04981 -0.01595 0.000001000.00000 84 D3 0.16644 -0.12736 0.000001000.00000 85 D4 0.00211 0.01583 0.000001000.00000 86 D5 0.04722 -0.02620 0.000001000.00000 87 D6 0.16386 -0.13761 0.000001000.00000 88 D7 -0.07105 0.02573 0.000001000.00000 89 D8 0.09069 -0.12771 0.000001000.00000 90 D9 -0.00544 -0.03263 0.000001000.00000 91 D10 -0.00363 -0.02463 0.000001000.00000 92 D11 0.09353 -0.04465 0.000001000.00000 93 D12 0.08458 -0.03499 0.000001000.00000 94 D13 -0.00187 -0.01016 0.000001000.00000 95 D14 0.06323 -0.07300 0.000001000.00000 96 D15 0.16073 -0.16426 0.000001000.00000 97 D16 -0.07608 0.05645 0.000001000.00000 98 D17 -0.01098 -0.00639 0.000001000.00000 99 D18 0.08653 -0.09765 0.000001000.00000 100 D19 -0.16469 0.14681 0.000001000.00000 101 D20 -0.09959 0.08396 0.000001000.00000 102 D21 -0.00209 -0.00730 0.000001000.00000 103 D22 -0.01257 0.01584 0.000001000.00000 104 D23 0.00746 -0.00059 0.000001000.00000 105 D24 0.00209 0.00687 0.000001000.00000 106 D25 0.00339 0.00868 0.000001000.00000 107 D26 0.02342 -0.00775 0.000001000.00000 108 D27 0.01805 -0.00028 0.000001000.00000 109 D28 -0.01229 0.01565 0.000001000.00000 110 D29 0.00775 -0.00078 0.000001000.00000 111 D30 0.00237 0.00669 0.000001000.00000 112 D31 -0.00194 -0.00908 0.000001000.00000 113 D32 0.00296 0.02060 0.000001000.00000 114 D33 -0.01739 0.01023 0.000001000.00000 115 D34 -0.01249 0.03991 0.000001000.00000 116 D35 -0.15990 0.13785 0.000001000.00000 117 D36 -0.15501 0.16753 0.000001000.00000 118 D37 0.01240 -0.00143 0.000001000.00000 119 D38 -0.00277 0.00718 0.000001000.00000 120 D39 0.00419 0.00934 0.000001000.00000 121 D40 0.02710 -0.01150 0.000001000.00000 122 D41 0.01194 -0.00288 0.000001000.00000 123 D42 0.01890 -0.00073 0.000001000.00000 124 D43 0.02488 -0.00742 0.000001000.00000 125 D44 0.00972 0.00119 0.000001000.00000 126 D45 0.01668 0.00335 0.000001000.00000 127 D46 0.00494 0.02533 0.000001000.00000 128 D47 -0.03269 0.04712 0.000001000.00000 129 D48 0.00113 0.00179 0.000001000.00000 130 D49 -0.03650 0.02358 0.000001000.00000 131 D50 -0.04340 0.02518 0.000001000.00000 132 D51 0.03004 0.01130 0.000001000.00000 133 D52 -0.09208 0.10226 0.000001000.00000 134 D53 0.05349 -0.02942 0.000001000.00000 135 D54 0.02779 0.00800 0.000001000.00000 136 D55 -0.09433 0.09896 0.000001000.00000 137 D56 0.05124 -0.03272 0.000001000.00000 138 D57 0.03372 0.00152 0.000001000.00000 139 D58 -0.08840 0.09248 0.000001000.00000 140 D59 0.05718 -0.03920 0.000001000.00000 141 D60 -0.05563 0.03000 0.000001000.00000 142 D61 -0.06373 0.00907 0.000001000.00000 143 D62 -0.05773 0.00115 0.000001000.00000 144 D63 -0.05501 0.02956 0.000001000.00000 145 D64 -0.06310 0.00863 0.000001000.00000 146 D65 -0.05711 0.00071 0.000001000.00000 147 D66 -0.06275 0.04298 0.000001000.00000 148 D67 -0.07084 0.02205 0.000001000.00000 149 D68 -0.06485 0.01413 0.000001000.00000 150 D69 0.03846 -0.04842 0.000001000.00000 151 D70 0.05131 -0.04469 0.000001000.00000 152 D71 0.13593 -0.12623 0.000001000.00000 153 D72 0.14878 -0.12250 0.000001000.00000 154 D73 -0.01465 0.00818 0.000001000.00000 155 D74 -0.00180 0.01192 0.000001000.00000 156 D75 0.08375 -0.05249 0.000001000.00000 157 D76 0.08930 -0.03195 0.000001000.00000 158 D77 0.08765 -0.03866 0.000001000.00000 159 D78 0.17734 -0.14749 0.000001000.00000 160 D79 0.18288 -0.12694 0.000001000.00000 161 D80 0.18123 -0.13366 0.000001000.00000 162 D81 0.02188 0.01063 0.000001000.00000 163 D82 0.02743 0.03117 0.000001000.00000 164 D83 0.02578 0.02446 0.000001000.00000 165 D84 -0.05959 0.04087 0.000001000.00000 166 D85 -0.07395 0.03117 0.000001000.00000 167 D86 -0.14516 0.13547 0.000001000.00000 168 D87 -0.15952 0.12577 0.000001000.00000 169 D88 0.01692 -0.03152 0.000001000.00000 170 D89 0.00256 -0.04123 0.000001000.00000 171 D90 -0.05999 -0.00344 0.000001000.00000 172 D91 0.02495 -0.00989 0.000001000.00000 173 D92 -0.04909 -0.02888 0.000001000.00000 174 D93 0.03585 -0.03534 0.000001000.00000 175 D94 -0.05127 -0.02280 0.000001000.00000 176 D95 0.03367 -0.02926 0.000001000.00000 177 D96 -0.01743 0.00232 0.000001000.00000 178 D97 -0.00616 0.01579 0.000001000.00000 179 D98 -0.02742 -0.00489 0.000001000.00000 180 D99 -0.01614 0.00858 0.000001000.00000 RFO step: Lambda0=1.523039045D-05 Lambda=-7.67640421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.02751655 RMS(Int)= 0.00058803 Iteration 2 RMS(Cart)= 0.00051319 RMS(Int)= 0.00033283 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00033283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80777 0.00197 0.00000 0.00752 0.00728 2.81505 R2 2.65701 0.00324 0.00000 0.01443 0.01290 2.66991 R3 2.30496 0.00248 0.00000 0.00425 0.00425 2.30920 R4 4.44011 0.00020 0.00000 -0.19048 -0.18998 4.25013 R5 2.65652 0.00180 0.00000 0.01786 0.01810 2.67462 R6 4.09767 -0.00123 0.00000 0.02353 0.02300 4.12066 R7 2.06353 0.00052 0.00000 0.00076 0.00076 2.06429 R8 2.80737 0.00276 0.00000 0.01397 0.01408 2.82146 R9 4.12473 -0.00183 0.00000 -0.06396 -0.06385 4.06088 R10 2.06416 0.00059 0.00000 0.00392 0.00392 2.06808 R11 2.66230 0.00321 0.00000 0.00886 0.00875 2.67105 R12 2.30444 0.00332 0.00000 0.00513 0.00513 2.30957 R13 4.77065 0.00153 0.00000 -0.17985 -0.17932 4.59133 R14 2.82723 -0.00782 0.00000 -0.02191 -0.02175 2.80548 R15 2.89054 -0.00725 0.00000 -0.02401 -0.02411 2.86643 R16 2.13233 -0.00166 0.00000 -0.00314 -0.00314 2.12919 R17 2.12610 -0.00155 0.00000 -0.00532 -0.00532 2.12079 R18 2.65051 -0.01179 0.00000 -0.02662 -0.02659 2.62393 R19 2.08499 -0.00176 0.00000 -0.00514 -0.00514 2.07985 R20 2.83453 -0.00856 0.00000 -0.02692 -0.02693 2.80760 R21 2.65226 -0.01206 0.00000 -0.02998 -0.02995 2.62231 R22 2.08726 -0.00214 0.00000 -0.00658 -0.00658 2.08067 R23 2.13101 -0.00236 0.00000 -0.00649 -0.00649 2.12451 R24 2.12650 0.00023 0.00000 0.00168 0.00204 2.12854 R25 2.65689 -0.01002 0.00000 -0.02918 -0.02911 2.62778 R26 2.08066 -0.00196 0.00000 -0.00602 -0.00602 2.07465 R27 2.08087 -0.00191 0.00000 -0.00614 -0.00614 2.07472 A1 1.90352 -0.00104 0.00000 -0.00475 -0.00438 1.89914 A2 2.34940 0.00060 0.00000 0.00278 0.00304 2.35244 A3 1.59627 -0.00143 0.00000 0.02600 0.02596 1.62223 A4 2.02989 0.00047 0.00000 0.00229 0.00160 2.03149 A5 1.69736 0.00032 0.00000 -0.02683 -0.02657 1.67079 A6 1.86953 0.00059 0.00000 0.00265 0.00208 1.87161 A7 1.71323 0.00002 0.00000 -0.02740 -0.02756 1.68567 A8 2.10619 -0.00018 0.00000 0.01528 0.01459 2.12078 A9 1.86273 -0.00174 0.00000 -0.01699 -0.01704 1.84569 A10 2.19680 -0.00011 0.00000 0.01029 0.00976 2.20657 A11 1.58797 0.00099 0.00000 -0.01276 -0.01246 1.57551 A12 1.86460 0.00084 0.00000 0.00025 0.00033 1.86493 A13 1.88967 -0.00214 0.00000 0.00588 0.00577 1.89544 A14 2.19607 -0.00029 0.00000 -0.01310 -0.01378 2.18229 A15 1.77755 -0.00030 0.00000 -0.01994 -0.02005 1.75750 A16 2.09737 0.00000 0.00000 -0.00633 -0.00645 2.09093 A17 1.53405 0.00124 0.00000 0.04501 0.04530 1.57935 A18 1.90552 -0.00154 0.00000 -0.00492 -0.00539 1.90013 A19 2.35665 0.00021 0.00000 0.00003 -0.00042 2.35623 A20 2.02042 0.00135 0.00000 0.00310 0.00267 2.02309 A21 1.88076 0.00116 0.00000 0.00776 0.00804 1.88880 A22 1.68979 -0.00074 0.00000 0.00991 0.00996 1.69975 A23 1.97540 0.00044 0.00000 0.00217 0.00170 1.97710 A24 1.86979 -0.00003 0.00000 -0.00689 -0.00684 1.86294 A25 1.93015 -0.00028 0.00000 0.00869 0.00888 1.93902 A26 1.90701 -0.00093 0.00000 -0.00637 -0.00615 1.90086 A27 1.92574 0.00021 0.00000 0.00291 0.00288 1.92863 A28 1.85056 0.00058 0.00000 -0.00131 -0.00134 1.84922 A29 1.72486 0.00158 0.00000 0.01565 0.01576 1.74062 A30 1.63936 0.00008 0.00000 0.00803 0.00812 1.64748 A31 1.68499 -0.00095 0.00000 0.00981 0.00981 1.69480 A32 2.08157 -0.00154 0.00000 -0.01257 -0.01285 2.06872 A33 2.03215 0.00024 0.00000 -0.00029 -0.00054 2.03161 A34 2.10521 0.00104 0.00000 0.00020 0.00003 2.10525 A35 1.73114 0.00176 0.00000 -0.01814 -0.01812 1.71302 A36 1.61281 -0.00027 0.00000 -0.00544 -0.00531 1.60750 A37 1.69784 -0.00092 0.00000 -0.00983 -0.00992 1.68792 A38 2.09911 -0.00095 0.00000 0.00719 0.00683 2.10594 A39 2.02011 -0.00006 0.00000 -0.00111 -0.00125 2.01885 A40 2.10289 0.00081 0.00000 0.00632 0.00618 2.10907 A41 1.98366 -0.00065 0.00000 -0.00360 -0.00403 1.97962 A42 1.90906 -0.00054 0.00000 -0.00855 -0.00821 1.90085 A43 1.90998 0.00092 0.00000 0.01680 0.01654 1.92652 A44 1.88335 -0.00009 0.00000 0.00581 0.00563 1.88898 A45 1.91450 0.00047 0.00000 -0.00742 -0.00674 1.90776 A46 1.85904 -0.00010 0.00000 -0.00333 -0.00343 1.85561 A47 1.93660 0.00022 0.00000 0.03722 0.03682 1.97343 A48 2.11438 -0.00007 0.00000 0.03398 0.03330 2.14769 A49 2.05939 0.00117 0.00000 0.00100 0.00095 2.06034 A50 2.11004 -0.00058 0.00000 0.00122 0.00115 2.11119 A51 2.10209 -0.00047 0.00000 0.00081 0.00074 2.10283 A52 2.06047 0.00179 0.00000 0.00621 0.00619 2.06665 A53 2.10722 -0.00090 0.00000 -0.00122 -0.00127 2.10595 A54 2.10175 -0.00077 0.00000 -0.00233 -0.00237 2.09938 D1 -0.03990 -0.00008 0.00000 0.02484 0.02484 -0.01506 D2 1.88675 -0.00180 0.00000 -0.00326 -0.00328 1.88347 D3 -2.72021 -0.00065 0.00000 -0.03193 -0.03233 -2.75254 D4 3.06993 0.00120 0.00000 0.03837 0.03848 3.10841 D5 -1.28661 -0.00051 0.00000 0.01027 0.01036 -1.27625 D6 0.38962 0.00063 0.00000 -0.01840 -0.01869 0.37093 D7 -1.43854 0.00035 0.00000 0.02714 0.02769 -1.41085 D8 2.16433 -0.00023 0.00000 -0.02963 -0.02948 2.13485 D9 0.02907 -0.00021 0.00000 -0.02233 -0.02245 0.00662 D10 -3.08731 -0.00124 0.00000 -0.03311 -0.03331 -3.12062 D11 -0.10647 -0.00017 0.00000 -0.00780 -0.00874 -0.11522 D12 2.25584 0.00020 0.00000 -0.00401 -0.00494 2.25090 D13 0.03357 0.00036 0.00000 -0.01667 -0.01672 0.01685 D14 1.93616 -0.00053 0.00000 -0.03671 -0.03691 1.89925 D15 -2.58444 -0.00074 0.00000 0.02126 0.02088 -2.56356 D16 -1.78747 0.00080 0.00000 0.01960 0.01971 -1.76777 D17 0.11513 -0.00009 0.00000 -0.00045 -0.00049 0.11464 D18 1.87771 -0.00030 0.00000 0.05752 0.05731 1.93502 D19 2.68316 0.00096 0.00000 0.04541 0.04556 2.72872 D20 -1.69743 0.00007 0.00000 0.02537 0.02536 -1.67206 D21 0.06516 -0.00014 0.00000 0.08334 0.08316 0.14832 D22 -0.94953 0.00010 0.00000 0.02025 0.01999 -0.92954 D23 -3.06469 0.00087 0.00000 0.01672 0.01661 -3.04809 D24 1.10402 0.00021 0.00000 0.01249 0.01242 1.11644 D25 0.98264 0.00027 0.00000 0.00828 0.00814 0.99078 D26 -1.13253 0.00105 0.00000 0.00475 0.00475 -1.12778 D27 3.03619 0.00039 0.00000 0.00052 0.00056 3.03675 D28 -3.06476 0.00011 0.00000 0.00993 0.00973 -3.05504 D29 1.10326 0.00088 0.00000 0.00640 0.00634 1.10960 D30 -1.01121 0.00022 0.00000 0.00217 0.00215 -1.00906 D31 -0.01693 -0.00048 0.00000 0.00365 0.00359 -0.01333 D32 3.08476 -0.00015 0.00000 -0.05665 -0.05667 3.02808 D33 -1.99719 0.00172 0.00000 0.00545 0.00547 -1.99173 D34 1.10449 0.00204 0.00000 -0.05485 -0.05480 1.04969 D35 2.63660 0.00043 0.00000 -0.03430 -0.03445 2.60216 D36 -0.54490 0.00075 0.00000 -0.09460 -0.09471 -0.63961 D37 -1.16896 0.00022 0.00000 0.00551 0.00567 -1.16329 D38 0.93300 -0.00107 0.00000 -0.00295 -0.00284 0.93016 D39 3.05271 -0.00015 0.00000 0.00015 0.00025 3.05296 D40 0.79256 0.00024 0.00000 -0.00091 -0.00078 0.79177 D41 2.89452 -0.00105 0.00000 -0.00937 -0.00930 2.88522 D42 -1.26896 -0.00012 0.00000 -0.00628 -0.00620 -1.27516 D43 2.89407 0.00048 0.00000 0.00097 0.00069 2.89475 D44 -1.28716 -0.00081 0.00000 -0.00749 -0.00783 -1.29498 D45 0.83255 0.00012 0.00000 -0.00440 -0.00473 0.82782 D46 -0.00809 0.00041 0.00000 0.01189 0.01199 0.00390 D47 1.16945 -0.00047 0.00000 -0.00227 -0.00257 1.16688 D48 -3.11836 0.00017 0.00000 0.05924 0.05937 -3.05899 D49 -1.94082 -0.00070 0.00000 0.04508 0.04481 -1.89601 D50 -0.44652 -0.00050 0.00000 0.03807 0.03879 -0.40773 D51 1.08228 0.00127 0.00000 -0.02320 -0.02342 1.05887 D52 -0.65578 0.00062 0.00000 -0.03876 -0.03885 -0.69463 D53 2.86054 0.00110 0.00000 -0.00356 -0.00369 2.85685 D54 -3.09777 0.00036 0.00000 -0.03449 -0.03464 -3.13242 D55 1.44734 -0.00029 0.00000 -0.05005 -0.05008 1.39727 D56 -1.31952 0.00019 0.00000 -0.01485 -0.01491 -1.33444 D57 -1.08862 0.00089 0.00000 -0.03541 -0.03552 -1.12414 D58 -2.82668 0.00024 0.00000 -0.05097 -0.05096 -2.87764 D59 0.68964 0.00072 0.00000 -0.01576 -0.01579 0.67384 D60 0.11040 0.00028 0.00000 0.05674 0.05687 0.16726 D61 2.21633 -0.00067 0.00000 0.05563 0.05554 2.27186 D62 -2.03638 -0.00057 0.00000 0.05629 0.05605 -1.98033 D63 -1.97144 0.00067 0.00000 0.06841 0.06859 -1.90285 D64 0.13449 -0.00027 0.00000 0.06731 0.06726 0.20175 D65 2.16497 -0.00017 0.00000 0.06797 0.06777 2.23274 D66 2.28369 0.00039 0.00000 0.07205 0.07217 2.35586 D67 -1.89356 -0.00055 0.00000 0.07094 0.07084 -1.82272 D68 0.13692 -0.00045 0.00000 0.07161 0.07135 0.20827 D69 -1.17737 -0.00201 0.00000 -0.01005 -0.01008 -1.18746 D70 1.80140 -0.00121 0.00000 0.01099 0.01102 1.81242 D71 0.60991 -0.00042 0.00000 0.01045 0.01034 0.62025 D72 -2.69451 0.00038 0.00000 0.03148 0.03145 -2.66306 D73 -2.92241 -0.00113 0.00000 -0.02653 -0.02664 -2.94904 D74 0.05636 -0.00033 0.00000 -0.00550 -0.00553 0.05083 D75 -1.22508 -0.00138 0.00000 -0.03604 -0.03600 -1.26108 D76 2.93778 -0.00020 0.00000 -0.02699 -0.02698 2.91080 D77 0.91922 -0.00029 0.00000 -0.02231 -0.02242 0.89680 D78 0.48988 -0.00086 0.00000 -0.05182 -0.05182 0.43805 D79 -1.63045 0.00032 0.00000 -0.04277 -0.04280 -1.67325 D80 2.63417 0.00023 0.00000 -0.03809 -0.03824 2.59593 D81 -3.01818 -0.00124 0.00000 -0.01486 -0.01486 -3.03303 D82 1.14468 -0.00006 0.00000 -0.00581 -0.00583 1.13885 D83 -0.87388 -0.00015 0.00000 -0.00113 -0.00127 -0.87515 D84 1.19571 0.00179 0.00000 -0.00065 -0.00059 1.19513 D85 -1.76922 0.00109 0.00000 -0.01743 -0.01740 -1.78662 D86 -0.58621 0.00006 0.00000 0.02266 0.02278 -0.56343 D87 2.73204 -0.00064 0.00000 0.00588 0.00597 2.73801 D88 2.93928 0.00066 0.00000 -0.01452 -0.01456 2.92471 D89 -0.02566 -0.00003 0.00000 -0.03130 -0.03138 -0.05704 D90 1.58060 0.00054 0.00000 0.00301 0.00353 1.58413 D91 0.96157 -0.00028 0.00000 -0.04141 -0.04287 0.91870 D92 -0.60669 0.00041 0.00000 0.00109 0.00190 -0.60479 D93 -1.22572 -0.00041 0.00000 -0.04333 -0.04451 -1.27022 D94 -2.64063 0.00033 0.00000 -0.00015 0.00056 -2.64007 D95 3.02353 -0.00049 0.00000 -0.04457 -0.04585 2.97768 D96 0.02435 0.00006 0.00000 -0.00491 -0.00487 0.01948 D97 2.98986 0.00074 0.00000 0.01193 0.01199 3.00185 D98 -2.95519 -0.00073 0.00000 -0.02589 -0.02591 -2.98111 D99 0.01032 -0.00005 0.00000 -0.00905 -0.00906 0.00126 Item Value Threshold Converged? Maximum Force 0.012057 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.139347 0.001800 NO RMS Displacement 0.027625 0.001200 NO Predicted change in Energy=-2.107056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906859 5.340191 0.535702 2 6 0 -3.002191 3.906176 0.927621 3 6 0 -4.250291 3.426635 0.463397 4 6 0 -4.916920 4.563447 -0.238360 5 8 0 -4.077268 5.698425 -0.169972 6 8 0 -5.935961 4.692062 -0.900714 7 8 0 -2.080839 6.225105 0.702577 8 6 0 -3.368854 3.053800 -2.179395 9 6 0 -3.901801 2.090617 -1.183264 10 6 0 -1.518830 3.161434 -0.486538 11 6 0 -2.097100 3.744297 -1.724774 12 1 0 -3.150436 2.465395 -3.115113 13 1 0 -4.146407 3.810798 -2.465509 14 1 0 -1.328696 3.667413 -2.541822 15 1 0 -2.282640 4.844066 -1.567281 16 6 0 -3.004224 1.293530 -0.485411 17 6 0 -1.774582 1.842614 -0.138794 18 1 0 -0.656357 3.699605 -0.063674 19 1 0 -4.945608 1.770357 -1.321980 20 1 0 -1.090758 1.295465 0.523314 21 1 0 -3.303390 0.309940 -0.100265 22 1 0 -2.420368 3.501585 1.758930 23 1 0 -4.856847 2.665916 0.964460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489660 0.000000 3 C 2.339174 1.415350 0.000000 4 C 2.289727 2.336173 1.493050 0.000000 5 O 1.412857 2.360648 2.364767 1.413460 0.000000 6 O 3.414502 3.545058 2.510695 1.222170 2.236402 7 O 1.221977 2.505387 3.548966 3.419039 2.241531 8 C 3.579494 3.242613 2.810745 2.905711 3.396126 9 C 3.808476 2.925986 2.148926 2.835171 3.751510 10 C 2.778233 2.180561 2.904064 3.684324 3.616924 11 C 2.883113 2.807240 3.086298 3.291172 3.187019 12 H 4.653196 4.294360 3.865152 3.974669 4.470499 13 H 3.589261 3.582131 2.955819 2.473937 2.972778 14 H 3.841867 3.859356 4.198218 4.357082 4.159967 15 H 2.249073 2.760784 3.162976 2.963817 2.429628 16 C 4.174640 2.970283 2.646329 3.796287 4.544670 17 C 3.737652 2.627271 3.000148 4.157780 4.491171 18 H 2.848778 2.555049 3.642619 4.350762 3.963485 19 H 4.511230 3.660506 2.532646 2.996065 4.184598 20 H 4.433755 3.260806 3.811578 5.089142 5.365254 21 H 5.085776 3.752358 3.305772 4.551359 5.444219 22 H 2.261290 1.092376 2.243354 3.368900 3.360370 23 H 3.337370 2.231447 1.094381 2.247445 3.330284 6 7 8 9 10 6 O 0.000000 7 O 4.447778 0.000000 8 C 3.302872 4.474586 0.000000 9 C 3.314386 4.895538 1.484597 0.000000 10 C 4.693124 3.334056 2.509968 2.703817 0.000000 11 C 4.039082 3.470836 1.516847 2.506957 1.485717 12 H 4.197709 5.463901 1.126719 2.106430 3.171122 13 H 2.535294 4.486894 1.122273 2.159400 3.352933 14 H 4.997002 4.199242 2.161046 3.309506 2.125172 15 H 3.716742 2.664629 2.181650 3.217240 2.140716 16 C 4.507503 5.156005 2.470038 1.388522 2.386517 17 C 5.100682 4.473022 2.858798 2.382747 1.387668 18 H 5.436895 2.999073 3.500140 3.791468 1.101045 19 H 3.113620 5.670142 2.206476 1.100610 3.791552 20 H 6.086109 5.031277 3.947924 3.383289 2.164461 21 H 5.174374 6.093305 3.443230 2.168363 3.385983 22 H 4.566216 2.940871 4.075602 3.583570 2.443481 23 H 2.957808 4.521353 3.499771 2.419876 3.673322 11 12 13 14 15 11 C 0.000000 12 H 2.162903 0.000000 13 H 2.180084 1.795565 0.000000 14 H 1.124243 2.256601 2.822388 0.000000 15 H 1.126375 2.967647 2.312592 1.801181 0.000000 16 C 2.892258 2.882704 3.400296 3.559711 3.781195 17 C 2.497149 3.337560 3.861723 3.050123 3.362650 18 H 2.199316 4.129768 4.238115 2.567935 2.493075 19 H 3.488937 2.630788 2.471797 4.262498 4.074219 20 H 3.473242 4.341562 4.959532 3.883016 4.287627 21 H 3.986098 3.709271 4.308256 4.597091 4.873641 22 H 3.507079 5.036167 4.573916 4.440238 3.589555 23 H 4.001386 4.426620 3.685128 5.073939 4.216704 16 17 18 19 20 16 C 0.000000 17 C 1.390559 0.000000 18 H 3.388146 2.168983 0.000000 19 H 2.167068 3.385344 4.868573 0.000000 20 H 2.163072 1.097896 2.512598 4.300058 0.000000 21 H 1.097856 2.165139 4.300924 2.514416 2.501170 22 H 3.202102 2.602034 2.544176 4.343500 2.856847 23 H 2.723560 3.375700 4.446312 2.457176 4.031895 21 22 23 21 H 0.000000 22 H 3.797753 0.000000 23 H 3.016205 2.695543 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502579 -1.073115 -0.221733 2 6 0 -0.333321 -0.757508 -1.089094 3 6 0 -0.224426 0.652352 -1.149538 4 6 0 -1.316786 1.207832 -0.296666 5 8 0 -2.066055 0.136897 0.241444 6 8 0 -1.629946 2.324962 0.087587 7 8 0 -2.054198 -2.102242 0.138602 8 6 0 1.061280 0.876472 1.339843 9 6 0 1.504980 1.255086 -0.025371 10 6 0 1.202490 -1.410170 0.314531 11 6 0 0.772123 -0.605286 1.486837 12 1 0 1.896631 1.156936 2.042000 13 1 0 0.173130 1.483819 1.658928 14 1 0 1.308645 -0.992826 2.395616 15 1 0 -0.326074 -0.774215 1.671630 16 6 0 2.371824 0.405937 -0.700294 17 6 0 2.221998 -0.963972 -0.514402 18 1 0 0.915433 -2.472953 0.334330 19 1 0 1.462574 2.326342 -0.274275 20 1 0 2.796450 -1.671845 -1.126200 21 1 0 3.063754 0.792502 -1.459957 22 1 0 0.035459 -1.468994 -1.831437 23 1 0 0.130091 1.218531 -2.016387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258880 0.8972309 0.6835282 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0371855349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000106 0.004637 0.003319 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481962246196E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004166039 -0.000338721 0.005184870 2 6 -0.002418952 0.000099396 -0.006167422 3 6 -0.000281078 0.004482275 0.005298074 4 6 0.006226725 -0.000888480 -0.006266281 5 8 -0.000450163 -0.001409877 0.002337374 6 8 0.001472618 0.000769064 0.005921383 7 8 -0.002811675 -0.002469843 -0.001393523 8 6 -0.000903754 0.000999431 -0.005983922 9 6 -0.007851139 0.003725360 -0.000620147 10 6 0.001555896 0.006889859 0.002768808 11 6 0.002039546 0.002846477 -0.002148854 12 1 -0.000036566 -0.000170649 -0.000979178 13 1 -0.000637793 0.001013944 0.001048851 14 1 0.001170153 -0.000046568 -0.000288255 15 1 0.000929747 -0.000747457 -0.004436540 16 6 -0.000082068 -0.008617189 0.002481337 17 6 0.005764274 -0.004634782 0.002524021 18 1 0.001889451 -0.000224482 -0.000046614 19 1 -0.001150912 -0.000468998 -0.000871725 20 1 0.001094101 -0.000717896 0.001279894 21 1 -0.000748427 -0.000940913 0.001353184 22 1 -0.001454892 0.001496986 0.000416865 23 1 0.000850945 -0.000646937 -0.001412199 ------------------------------------------------------------------- Cartesian Forces: Max 0.008617189 RMS 0.003075174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009968766 RMS 0.001660889 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 9 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06921 -0.00302 0.00146 0.00544 0.01475 Eigenvalues --- 0.01615 0.01913 0.01995 0.02248 0.02408 Eigenvalues --- 0.02428 0.02824 0.03136 0.03384 0.03757 Eigenvalues --- 0.03865 0.04203 0.04587 0.05077 0.05327 Eigenvalues --- 0.05473 0.06614 0.06791 0.07063 0.07330 Eigenvalues --- 0.07643 0.07890 0.08712 0.08851 0.09984 Eigenvalues --- 0.10685 0.11277 0.12458 0.13920 0.15719 Eigenvalues --- 0.15891 0.17164 0.18072 0.19487 0.24303 Eigenvalues --- 0.24819 0.26996 0.27100 0.29264 0.30657 Eigenvalues --- 0.31309 0.31377 0.31473 0.31942 0.32550 Eigenvalues --- 0.32679 0.32992 0.33052 0.33300 0.34080 Eigenvalues --- 0.34173 0.36885 0.37514 0.42906 0.46200 Eigenvalues --- 0.56464 0.96278 0.996471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D15 R5 1 0.51933 0.49583 0.17328 -0.16626 -0.15010 D78 D19 D35 D6 D86 1 -0.14456 0.14335 0.14185 -0.13702 0.13444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00097 -0.01213 -0.00022 -0.06921 2 R2 -0.02521 -0.02154 0.00093 -0.00302 3 R3 0.00075 -0.01005 0.00201 0.00146 4 R4 0.23998 0.08321 -0.00024 0.00544 5 R5 0.05026 -0.15010 -0.00003 0.01475 6 R6 -0.23184 0.51933 0.00170 0.01615 7 R7 0.00892 -0.01300 0.00069 0.01913 8 R8 0.00449 -0.00350 -0.00006 0.01995 9 R9 -0.32920 0.49583 -0.00014 0.02248 10 R10 0.00885 -0.00929 0.00129 0.02408 11 R11 -0.00355 -0.01408 -0.00109 0.02428 12 R12 0.00074 -0.01345 0.00043 0.02824 13 R13 0.39485 0.02836 -0.00128 0.03136 14 R14 0.01740 -0.01007 0.00111 0.03384 15 R15 0.00485 -0.01550 -0.00097 0.03757 16 R16 -0.00206 0.00011 0.00219 0.03865 17 R17 -0.00075 -0.00276 0.00017 0.04203 18 R18 0.04989 -0.11311 0.00013 0.04587 19 R19 0.00525 -0.00370 0.00085 0.05077 20 R20 0.01312 -0.02859 -0.00040 0.05327 21 R21 0.04419 -0.12025 -0.00008 0.05473 22 R22 0.00523 -0.00475 -0.00149 0.06614 23 R23 -0.00128 -0.00409 -0.00027 0.06791 24 R24 0.00558 0.00569 -0.00094 0.07063 25 R25 -0.02552 0.08669 0.00016 0.07330 26 R26 -0.00187 -0.00050 -0.00011 0.07643 27 R27 -0.00187 -0.00009 0.00139 0.07890 28 A1 0.00854 -0.00322 -0.00003 0.08712 29 A2 0.00267 0.00426 -0.00014 0.08851 30 A3 -0.03889 0.03830 -0.00034 0.09984 31 A4 -0.01125 -0.00121 -0.00118 0.10685 32 A5 -0.02437 -0.01925 0.00006 0.11277 33 A6 -0.01027 0.01743 0.00023 0.12458 34 A7 0.06222 -0.05691 0.00052 0.13920 35 A8 -0.01422 0.01262 -0.00010 0.15719 36 A9 0.02292 -0.02295 -0.00045 0.15891 37 A10 -0.04174 0.03276 0.00048 0.17164 38 A11 0.06624 -0.06353 -0.00064 0.18072 39 A12 -0.01054 0.01676 0.00060 0.19487 40 A13 -0.00819 -0.00051 0.00048 0.24303 41 A14 -0.04500 0.03857 0.00014 0.24819 42 A15 0.06465 -0.05966 -0.00102 0.26996 43 A16 -0.03039 0.02935 0.00088 0.27100 44 A17 0.09248 -0.08686 -0.00371 0.29264 45 A18 0.00047 -0.00902 0.00016 0.30657 46 A19 -0.00046 0.00947 0.00008 0.31309 47 A20 0.00038 0.00191 0.00013 0.31377 48 A21 0.01182 -0.02172 0.00005 0.31473 49 A22 -0.00232 -0.00994 0.00221 0.31942 50 A23 -0.01103 0.02057 -0.00085 0.32550 51 A24 0.00468 -0.00412 0.00016 0.32679 52 A25 -0.00177 0.00049 -0.00170 0.32992 53 A26 0.00074 -0.01020 -0.00023 0.33052 54 A27 0.00540 -0.00519 0.00118 0.33300 55 A28 0.00294 -0.00345 -0.00015 0.34080 56 A29 0.04460 -0.04081 0.00147 0.34173 57 A30 0.09276 -0.06416 0.00562 0.36885 58 A31 -0.00723 -0.01827 0.00022 0.37514 59 A32 -0.04249 0.03032 0.00511 0.42906 60 A33 -0.00238 0.00372 0.01718 0.46200 61 A34 -0.00962 0.01751 0.00682 0.56464 62 A35 0.04583 -0.05286 -0.00171 0.96278 63 A36 0.06241 -0.05771 -0.00607 0.99647 64 A37 0.03070 -0.03184 0.000001000.00000 65 A38 -0.03667 0.03352 0.000001000.00000 66 A39 -0.00242 0.00932 0.000001000.00000 67 A40 -0.00766 0.00489 0.000001000.00000 68 A41 -0.01517 0.01284 0.000001000.00000 69 A42 0.00319 -0.01429 0.000001000.00000 70 A43 0.00982 -0.01001 0.000001000.00000 71 A44 -0.00026 -0.01579 0.000001000.00000 72 A45 0.00418 0.02180 0.000001000.00000 73 A46 -0.00113 0.00457 0.000001000.00000 74 A47 -0.10138 0.05742 0.000001000.00000 75 A48 -0.13480 0.06469 0.000001000.00000 76 A49 -0.01477 0.01244 0.000001000.00000 77 A50 -0.00642 0.01230 0.000001000.00000 78 A51 0.02195 -0.02419 0.000001000.00000 79 A52 -0.02041 0.02389 0.000001000.00000 80 A53 -0.00328 0.00711 0.000001000.00000 81 A54 0.02475 -0.02939 0.000001000.00000 82 D1 0.00281 0.02526 0.000001000.00000 83 D2 0.04785 -0.01625 0.000001000.00000 84 D3 0.16278 -0.12493 0.000001000.00000 85 D4 -0.00069 0.01317 0.000001000.00000 86 D5 0.04435 -0.02834 0.000001000.00000 87 D6 0.15928 -0.13702 0.000001000.00000 88 D7 -0.07461 0.02580 0.000001000.00000 89 D8 0.08536 -0.12439 0.000001000.00000 90 D9 -0.00401 -0.03084 0.000001000.00000 91 D10 -0.00136 -0.02133 0.000001000.00000 92 D11 0.10050 -0.04668 0.000001000.00000 93 D12 0.09132 -0.03822 0.000001000.00000 94 D13 -0.00052 -0.01006 0.000001000.00000 95 D14 0.06481 -0.07062 0.000001000.00000 96 D15 0.15749 -0.16626 0.000001000.00000 97 D16 -0.07435 0.05536 0.000001000.00000 98 D17 -0.00902 -0.00520 0.000001000.00000 99 D18 0.08366 -0.10083 0.000001000.00000 100 D19 -0.16183 0.14335 0.000001000.00000 101 D20 -0.09650 0.08279 0.000001000.00000 102 D21 -0.00383 -0.01284 0.000001000.00000 103 D22 -0.01318 0.01328 0.000001000.00000 104 D23 0.00632 -0.00300 0.000001000.00000 105 D24 0.00056 0.00494 0.000001000.00000 106 D25 0.00236 0.00715 0.000001000.00000 107 D26 0.02186 -0.00913 0.000001000.00000 108 D27 0.01610 -0.00118 0.000001000.00000 109 D28 -0.01281 0.01373 0.000001000.00000 110 D29 0.00670 -0.00255 0.000001000.00000 111 D30 0.00094 0.00540 0.000001000.00000 112 D31 -0.00206 -0.00837 0.000001000.00000 113 D32 0.00318 0.02305 0.000001000.00000 114 D33 -0.01613 0.01110 0.000001000.00000 115 D34 -0.01089 0.04252 0.000001000.00000 116 D35 -0.15624 0.14185 0.000001000.00000 117 D36 -0.15100 0.17328 0.000001000.00000 118 D37 0.00911 -0.00287 0.000001000.00000 119 D38 -0.00391 0.00522 0.000001000.00000 120 D39 0.00302 0.00763 0.000001000.00000 121 D40 0.02305 -0.01068 0.000001000.00000 122 D41 0.01004 -0.00259 0.000001000.00000 123 D42 0.01697 -0.00019 0.000001000.00000 124 D43 0.02048 -0.00731 0.000001000.00000 125 D44 0.00746 0.00078 0.000001000.00000 126 D45 0.01439 0.00318 0.000001000.00000 127 D46 0.00395 0.02406 0.000001000.00000 128 D47 -0.02858 0.04668 0.000001000.00000 129 D48 -0.00010 -0.00126 0.000001000.00000 130 D49 -0.03264 0.02135 0.000001000.00000 131 D50 -0.05069 0.02265 0.000001000.00000 132 D51 0.03392 0.01339 0.000001000.00000 133 D52 -0.08909 0.10404 0.000001000.00000 134 D53 0.04938 -0.02902 0.000001000.00000 135 D54 0.03141 0.01020 0.000001000.00000 136 D55 -0.09159 0.10085 0.000001000.00000 137 D56 0.04688 -0.03221 0.000001000.00000 138 D57 0.03665 0.00401 0.000001000.00000 139 D58 -0.08636 0.09466 0.000001000.00000 140 D59 0.05211 -0.03840 0.000001000.00000 141 D60 -0.05881 0.02661 0.000001000.00000 142 D61 -0.06680 0.00485 0.000001000.00000 143 D62 -0.06073 -0.00366 0.000001000.00000 144 D63 -0.05829 0.02583 0.000001000.00000 145 D64 -0.06629 0.00407 0.000001000.00000 146 D65 -0.06022 -0.00444 0.000001000.00000 147 D66 -0.06531 0.03887 0.000001000.00000 148 D67 -0.07330 0.01711 0.000001000.00000 149 D68 -0.06724 0.00861 0.000001000.00000 150 D69 0.03865 -0.04839 0.000001000.00000 151 D70 0.04645 -0.04597 0.000001000.00000 152 D71 0.13494 -0.12633 0.000001000.00000 153 D72 0.14274 -0.12391 0.000001000.00000 154 D73 -0.00828 0.00939 0.000001000.00000 155 D74 -0.00048 0.01181 0.000001000.00000 156 D75 0.08629 -0.05110 0.000001000.00000 157 D76 0.09221 -0.03018 0.000001000.00000 158 D77 0.09146 -0.03858 0.000001000.00000 159 D78 0.18029 -0.14456 0.000001000.00000 160 D79 0.18620 -0.12364 0.000001000.00000 161 D80 0.18546 -0.13203 0.000001000.00000 162 D81 0.02819 0.01027 0.000001000.00000 163 D82 0.03411 0.03119 0.000001000.00000 164 D83 0.03336 0.02279 0.000001000.00000 165 D84 -0.06029 0.04229 0.000001000.00000 166 D85 -0.07003 0.03361 0.000001000.00000 167 D86 -0.14660 0.13444 0.000001000.00000 168 D87 -0.15635 0.12577 0.000001000.00000 169 D88 0.01279 -0.02962 0.000001000.00000 170 D89 0.00304 -0.03829 0.000001000.00000 171 D90 -0.06774 -0.00048 0.000001000.00000 172 D91 0.03201 -0.00694 0.000001000.00000 173 D92 -0.05821 -0.02525 0.000001000.00000 174 D93 0.04155 -0.03171 0.000001000.00000 175 D94 -0.05940 -0.02016 0.000001000.00000 176 D95 0.04035 -0.02661 0.000001000.00000 177 D96 -0.01908 0.00361 0.000001000.00000 178 D97 -0.01201 0.01568 0.000001000.00000 179 D98 -0.02446 -0.00187 0.000001000.00000 180 D99 -0.01739 0.01020 0.000001000.00000 RFO step: Lambda0=7.050917179D-07 Lambda=-3.68385207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.02905403 RMS(Int)= 0.00080119 Iteration 2 RMS(Cart)= 0.00068542 RMS(Int)= 0.00037286 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00037286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81505 -0.00315 0.00000 0.00761 0.00751 2.82256 R2 2.66991 -0.00376 0.00000 0.00101 0.00022 2.67013 R3 2.30920 -0.00388 0.00000 -0.00021 -0.00021 2.30899 R4 4.25013 0.00277 0.00000 0.20433 0.20444 4.45457 R5 2.67462 -0.00332 0.00000 0.00197 0.00210 2.67672 R6 4.12066 0.00169 0.00000 -0.06003 -0.06061 4.06006 R7 2.06429 -0.00101 0.00000 0.00318 0.00318 2.06747 R8 2.82146 -0.00307 0.00000 -0.00264 -0.00247 2.81899 R9 4.06088 0.00064 0.00000 0.07199 0.07225 4.13313 R10 2.06808 -0.00067 0.00000 -0.00165 -0.00165 2.06643 R11 2.67105 -0.00429 0.00000 0.00319 0.00347 2.67452 R12 2.30957 -0.00436 0.00000 0.00053 0.00053 2.31010 R13 4.59133 0.00095 0.00000 0.14416 0.14454 4.73587 R14 2.80548 0.00574 0.00000 -0.00470 -0.00479 2.80069 R15 2.86643 0.00427 0.00000 -0.00175 -0.00222 2.86421 R16 2.12919 0.00090 0.00000 -0.00254 -0.00254 2.12665 R17 2.12079 0.00086 0.00000 0.00045 0.00045 2.12124 R18 2.62393 0.00997 0.00000 -0.00576 -0.00573 2.61819 R19 2.07985 0.00134 0.00000 -0.00073 -0.00073 2.07912 R20 2.80760 0.00495 0.00000 0.00021 0.00037 2.80796 R21 2.62231 0.00794 0.00000 0.00044 0.00059 2.62290 R22 2.08067 0.00135 0.00000 0.00010 0.00010 2.08078 R23 2.12451 0.00101 0.00000 -0.00153 -0.00153 2.12298 R24 2.12854 -0.00026 0.00000 -0.00512 -0.00514 2.12340 R25 2.62778 0.00662 0.00000 -0.00341 -0.00322 2.62455 R26 2.07465 0.00152 0.00000 -0.00034 -0.00034 2.07430 R27 2.07472 0.00181 0.00000 -0.00046 -0.00046 2.07426 A1 1.89914 0.00139 0.00000 -0.00168 -0.00171 1.89743 A2 2.35244 -0.00005 0.00000 -0.00205 -0.00179 2.35064 A3 1.62223 0.00065 0.00000 -0.04241 -0.04232 1.57991 A4 2.03149 -0.00134 0.00000 0.00355 0.00327 2.03475 A5 1.67079 -0.00073 0.00000 0.05693 0.05690 1.72769 A6 1.87161 -0.00046 0.00000 -0.00147 -0.00172 1.86990 A7 1.68567 0.00059 0.00000 0.02896 0.02874 1.71441 A8 2.12078 -0.00038 0.00000 -0.01781 -0.01912 2.10166 A9 1.84569 0.00151 0.00000 0.00985 0.00959 1.85528 A10 2.20657 0.00022 0.00000 -0.00979 -0.01068 2.19589 A11 1.57551 -0.00061 0.00000 0.02664 0.02725 1.60277 A12 1.86493 -0.00108 0.00000 0.00155 0.00153 1.86647 A13 1.89544 0.00159 0.00000 -0.01599 -0.01600 1.87944 A14 2.18229 0.00054 0.00000 0.01866 0.01725 2.19955 A15 1.75750 -0.00018 0.00000 0.03162 0.03146 1.78896 A16 2.09093 0.00047 0.00000 0.00655 0.00673 2.09765 A17 1.57935 -0.00113 0.00000 -0.05610 -0.05571 1.52365 A18 1.90013 0.00188 0.00000 0.00050 0.00006 1.90019 A19 2.35623 -0.00065 0.00000 0.00097 0.00056 2.35679 A20 2.02309 -0.00104 0.00000 0.00280 0.00243 2.02552 A21 1.88880 -0.00175 0.00000 0.00061 0.00085 1.88965 A22 1.69975 -0.00014 0.00000 -0.03110 -0.03131 1.66844 A23 1.97710 -0.00053 0.00000 -0.00218 -0.00259 1.97451 A24 1.86294 0.00040 0.00000 0.00928 0.00938 1.87232 A25 1.93902 -0.00012 0.00000 -0.00988 -0.00980 1.92922 A26 1.90086 0.00062 0.00000 0.00308 0.00337 1.90423 A27 1.92863 -0.00042 0.00000 -0.00538 -0.00554 1.92309 A28 1.84922 0.00015 0.00000 0.00659 0.00657 1.85579 A29 1.74062 -0.00043 0.00000 -0.01573 -0.01586 1.72476 A30 1.64748 -0.00053 0.00000 -0.00733 -0.00718 1.64031 A31 1.69480 0.00083 0.00000 -0.00636 -0.00618 1.68862 A32 2.06872 0.00083 0.00000 0.01039 0.01022 2.07894 A33 2.03161 -0.00029 0.00000 0.00136 0.00103 2.03263 A34 2.10525 -0.00048 0.00000 0.00041 0.00039 2.10564 A35 1.71302 -0.00102 0.00000 0.03150 0.03147 1.74449 A36 1.60750 -0.00014 0.00000 0.00792 0.00834 1.61584 A37 1.68792 0.00136 0.00000 0.01214 0.01186 1.69978 A38 2.10594 0.00094 0.00000 -0.00963 -0.01038 2.09556 A39 2.01885 -0.00003 0.00000 -0.00245 -0.00281 2.01604 A40 2.10907 -0.00098 0.00000 -0.00506 -0.00544 2.10363 A41 1.97962 0.00085 0.00000 0.00364 0.00363 1.98325 A42 1.90085 0.00050 0.00000 0.00455 0.00491 1.90577 A43 1.92652 -0.00128 0.00000 -0.02082 -0.02184 1.90468 A44 1.88898 -0.00022 0.00000 -0.00683 -0.00716 1.88182 A45 1.90776 -0.00023 0.00000 0.01227 0.01299 1.92075 A46 1.85561 0.00038 0.00000 0.00771 0.00808 1.86368 A47 1.97343 -0.00064 0.00000 -0.03478 -0.03534 1.93809 A48 2.14769 -0.00013 0.00000 -0.01031 -0.01197 2.13572 A49 2.06034 -0.00127 0.00000 0.00170 0.00158 2.06192 A50 2.11119 0.00061 0.00000 -0.00207 -0.00208 2.10911 A51 2.10283 0.00056 0.00000 -0.00228 -0.00233 2.10050 A52 2.06665 -0.00122 0.00000 -0.00384 -0.00382 2.06284 A53 2.10595 0.00045 0.00000 0.00058 0.00049 2.10644 A54 2.09938 0.00065 0.00000 0.00125 0.00120 2.10058 D1 -0.01506 -0.00083 0.00000 -0.03056 -0.03052 -0.04558 D2 1.88347 0.00091 0.00000 -0.00971 -0.00989 1.87357 D3 -2.75254 0.00050 0.00000 0.03700 0.03638 -2.71616 D4 3.10841 -0.00075 0.00000 -0.04351 -0.04327 3.06514 D5 -1.27625 0.00098 0.00000 -0.02266 -0.02265 -1.29890 D6 0.37093 0.00058 0.00000 0.02405 0.02362 0.39455 D7 -1.41085 -0.00114 0.00000 -0.00590 -0.00558 -1.41643 D8 2.13485 0.00019 0.00000 0.06165 0.06132 2.19617 D9 0.00662 0.00050 0.00000 0.02338 0.02338 0.03000 D10 -3.12062 0.00043 0.00000 0.03370 0.03357 -3.08704 D11 -0.11522 0.00041 0.00000 -0.02881 -0.02875 -0.14397 D12 2.25090 0.00036 0.00000 -0.02919 -0.02975 2.22115 D13 0.01685 0.00078 0.00000 0.02486 0.02485 0.04169 D14 1.89925 0.00076 0.00000 0.05473 0.05442 1.95367 D15 -2.56356 0.00084 0.00000 -0.02299 -0.02364 -2.58720 D16 -1.76777 -0.00029 0.00000 -0.01037 -0.01010 -1.77787 D17 0.11464 -0.00030 0.00000 0.01949 0.01946 0.13410 D18 1.93502 -0.00023 0.00000 -0.05823 -0.05859 1.87642 D19 2.72872 -0.00082 0.00000 -0.04923 -0.04903 2.67969 D20 -1.67206 -0.00084 0.00000 -0.01936 -0.01947 -1.69153 D21 0.14832 -0.00076 0.00000 -0.09708 -0.09752 0.05080 D22 -0.92954 -0.00024 0.00000 -0.03468 -0.03511 -0.96464 D23 -3.04809 -0.00103 0.00000 -0.03048 -0.03079 -3.07888 D24 1.11644 -0.00017 0.00000 -0.02802 -0.02814 1.08830 D25 0.99078 -0.00018 0.00000 -0.02411 -0.02440 0.96637 D26 -1.12778 -0.00097 0.00000 -0.01992 -0.02009 -1.14787 D27 3.03675 -0.00011 0.00000 -0.01746 -0.01744 3.01931 D28 -3.05504 0.00018 0.00000 -0.02262 -0.02308 -3.07811 D29 1.10960 -0.00061 0.00000 -0.01843 -0.01876 1.09084 D30 -1.00906 0.00025 0.00000 -0.01597 -0.01611 -1.02517 D31 -0.01333 -0.00052 0.00000 -0.01134 -0.01135 -0.02468 D32 3.02808 0.00204 0.00000 0.04597 0.04592 3.07400 D33 -1.99173 -0.00183 0.00000 -0.00733 -0.00741 -1.99913 D34 1.04969 0.00074 0.00000 0.04999 0.04986 1.09955 D35 2.60216 -0.00051 0.00000 0.03828 0.03792 2.64008 D36 -0.63961 0.00205 0.00000 0.09560 0.09519 -0.54442 D37 -1.16329 0.00057 0.00000 -0.02170 -0.02152 -1.18481 D38 0.93016 0.00121 0.00000 -0.01570 -0.01551 0.91465 D39 3.05296 0.00075 0.00000 -0.01776 -0.01745 3.03552 D40 0.79177 -0.00017 0.00000 -0.01152 -0.01172 0.78005 D41 2.88522 0.00048 0.00000 -0.00552 -0.00571 2.87951 D42 -1.27516 0.00002 0.00000 -0.00758 -0.00765 -1.28281 D43 2.89475 0.00004 0.00000 -0.01355 -0.01436 2.88039 D44 -1.29498 0.00068 0.00000 -0.00755 -0.00835 -1.30334 D45 0.82782 0.00022 0.00000 -0.00961 -0.01029 0.81753 D46 0.00390 0.00001 0.00000 -0.00788 -0.00792 -0.00402 D47 1.16688 0.00103 0.00000 0.01715 0.01646 1.18334 D48 -3.05899 -0.00200 0.00000 -0.05282 -0.05287 -3.11186 D49 -1.89601 -0.00097 0.00000 -0.02779 -0.02849 -1.92451 D50 -0.40773 -0.00009 0.00000 -0.08455 -0.08417 -0.49190 D51 1.05887 -0.00118 0.00000 0.01934 0.01896 1.07783 D52 -0.69463 -0.00053 0.00000 0.03426 0.03400 -0.66063 D53 2.85685 -0.00055 0.00000 0.00376 0.00348 2.86033 D54 -3.13242 -0.00046 0.00000 0.02807 0.02791 -3.10451 D55 1.39727 0.00019 0.00000 0.04299 0.04295 1.44022 D56 -1.33444 0.00018 0.00000 0.01250 0.01242 -1.32201 D57 -1.12414 -0.00011 0.00000 0.03609 0.03594 -1.08820 D58 -2.87764 0.00053 0.00000 0.05100 0.05098 -2.82666 D59 0.67384 0.00052 0.00000 0.02051 0.02046 0.69430 D60 0.16726 -0.00007 0.00000 -0.04989 -0.04973 0.11753 D61 2.27186 0.00056 0.00000 -0.05298 -0.05299 2.21888 D62 -1.98033 0.00058 0.00000 -0.05280 -0.05277 -2.03310 D63 -1.90285 -0.00066 0.00000 -0.06226 -0.06219 -1.96504 D64 0.20175 -0.00003 0.00000 -0.06535 -0.06544 0.13631 D65 2.23274 -0.00001 0.00000 -0.06517 -0.06522 2.16752 D66 2.35586 -0.00097 0.00000 -0.06898 -0.06895 2.28691 D67 -1.82272 -0.00034 0.00000 -0.07207 -0.07221 -1.89493 D68 0.20827 -0.00032 0.00000 -0.07189 -0.07199 0.13628 D69 -1.18746 0.00087 0.00000 0.00795 0.00814 -1.17931 D70 1.81242 0.00012 0.00000 -0.01331 -0.01305 1.79937 D71 0.62025 0.00024 0.00000 -0.01230 -0.01235 0.60790 D72 -2.66306 -0.00051 0.00000 -0.03356 -0.03355 -2.69660 D73 -2.94904 0.00032 0.00000 0.01989 0.01977 -2.92928 D74 0.05083 -0.00043 0.00000 -0.00138 -0.00143 0.04941 D75 -1.26108 0.00153 0.00000 0.02159 0.02150 -1.23958 D76 2.91080 0.00050 0.00000 0.01829 0.01799 2.92880 D77 0.89680 0.00030 0.00000 0.00635 0.00543 0.90223 D78 0.43805 0.00094 0.00000 0.04825 0.04817 0.48623 D79 -1.67325 -0.00009 0.00000 0.04495 0.04467 -1.62858 D80 2.59593 -0.00030 0.00000 0.03301 0.03211 2.62804 D81 -3.03303 0.00052 0.00000 -0.00798 -0.00781 -3.04085 D82 1.13885 -0.00051 0.00000 -0.01128 -0.01132 1.12754 D83 -0.87515 -0.00072 0.00000 -0.02322 -0.02388 -0.89903 D84 1.19513 -0.00161 0.00000 0.01213 0.01209 1.20722 D85 -1.78662 -0.00085 0.00000 0.02625 0.02632 -1.76030 D86 -0.56343 -0.00047 0.00000 -0.02818 -0.02810 -0.59153 D87 2.73801 0.00029 0.00000 -0.01407 -0.01387 2.72414 D88 2.92471 -0.00023 0.00000 0.03053 0.03028 2.95500 D89 -0.05704 0.00053 0.00000 0.04464 0.04452 -0.01252 D90 1.58413 -0.00057 0.00000 0.03373 0.03341 1.61754 D91 0.91870 0.00108 0.00000 0.07757 0.07684 0.99554 D92 -0.60479 -0.00061 0.00000 0.03489 0.03493 -0.56985 D93 -1.27022 0.00104 0.00000 0.07873 0.07837 -1.19186 D94 -2.64007 -0.00044 0.00000 0.03258 0.03229 -2.60778 D95 2.97768 0.00121 0.00000 0.07642 0.07572 3.05340 D96 0.01948 0.00015 0.00000 0.01230 0.01255 0.03203 D97 3.00185 -0.00063 0.00000 -0.00182 -0.00170 3.00015 D98 -2.98111 0.00089 0.00000 0.03344 0.03361 -2.94749 D99 0.00126 0.00011 0.00000 0.01932 0.01937 0.02063 Item Value Threshold Converged? Maximum Force 0.009969 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.158757 0.001800 NO RMS Displacement 0.029109 0.001200 NO Predicted change in Energy=-1.733502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907440 5.356960 0.569409 2 6 0 -2.994410 3.905662 0.911617 3 6 0 -4.251757 3.443041 0.451809 4 6 0 -4.916684 4.593381 -0.226343 5 8 0 -4.073978 5.726915 -0.136860 6 8 0 -5.960666 4.747835 -0.843300 7 8 0 -2.095410 6.243751 0.786588 8 6 0 -3.366290 3.033064 -2.198141 9 6 0 -3.886501 2.063287 -1.205459 10 6 0 -1.534913 3.172595 -0.484265 11 6 0 -2.091732 3.719257 -1.748797 12 1 0 -3.163017 2.463370 -3.147140 13 1 0 -4.149275 3.796909 -2.450146 14 1 0 -1.309415 3.604525 -2.546871 15 1 0 -2.285184 4.820786 -1.640111 16 6 0 -2.990854 1.286593 -0.488422 17 6 0 -1.772110 1.850599 -0.134197 18 1 0 -0.665724 3.711831 -0.076644 19 1 0 -4.929809 1.739530 -1.336544 20 1 0 -1.091481 1.319858 0.543959 21 1 0 -3.292183 0.314165 -0.077965 22 1 0 -2.435615 3.502505 1.761428 23 1 0 -4.852776 2.652452 0.909530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493632 0.000000 3 C 2.341816 1.416461 0.000000 4 C 2.292016 2.337317 1.491745 0.000000 5 O 1.412973 2.362569 2.365210 1.415295 0.000000 6 O 3.418914 3.547910 2.510014 1.222453 2.239921 7 O 1.221867 2.508087 3.550477 3.421891 2.243793 8 C 3.642852 3.251202 2.823893 2.954031 3.465044 9 C 3.867428 2.944857 2.187161 2.901952 3.820893 10 C 2.786666 2.148489 2.886280 3.677164 3.618299 11 C 2.953224 2.815560 3.095912 3.326006 3.249358 12 H 4.717088 4.310700 3.885556 4.017878 4.532367 13 H 3.618512 3.556261 2.925247 2.483663 3.013616 14 H 3.916110 3.858890 4.204228 4.401713 4.237392 15 H 2.357258 2.802101 3.184606 2.995871 2.506115 16 C 4.206406 2.969788 2.669115 3.835668 4.584016 17 C 3.752147 2.609795 3.004650 4.173691 4.508262 18 H 2.854668 2.537126 3.634714 4.343985 3.959847 19 H 4.561626 3.673162 2.561232 3.062219 4.250991 20 H 4.426799 3.231515 3.808377 5.093280 5.364788 21 H 5.098715 3.737216 3.315314 4.579597 5.469234 22 H 2.254447 1.094059 2.239867 3.361093 3.351974 23 H 3.348788 2.241442 1.093510 2.249778 3.339728 6 7 8 9 10 6 O 0.000000 7 O 4.453595 0.000000 8 C 3.392171 4.564237 0.000000 9 C 3.411763 4.965133 1.482061 0.000000 10 C 4.711431 3.370641 2.512127 2.698269 0.000000 11 C 4.104455 3.577885 1.515674 2.501729 1.485910 12 H 4.284075 5.559251 1.125375 2.110360 3.200723 13 H 2.601414 4.547730 1.122511 2.150289 3.330067 14 H 5.083645 4.323800 2.163080 3.288795 2.119377 15 H 3.761569 2.819523 2.162438 3.218220 2.148353 16 C 4.574486 5.196238 2.472701 1.385488 2.382601 17 C 5.142063 4.500240 2.863477 2.379809 1.387979 18 H 5.449540 3.033116 3.500648 3.790162 1.101099 19 H 3.218052 5.729705 2.204580 1.100224 3.782245 20 H 6.114285 5.031050 3.953346 3.380131 2.164835 21 H 5.231059 6.110623 3.448630 2.164228 3.379896 22 H 4.556473 2.929247 4.094474 3.602615 2.441975 23 H 2.947960 4.529417 3.465851 2.398746 3.636128 11 12 13 14 15 11 C 0.000000 12 H 2.163392 0.000000 13 H 2.175179 1.799119 0.000000 14 H 1.123434 2.257963 2.848012 0.000000 15 H 1.123656 2.932428 2.275811 1.803782 0.000000 16 C 2.883543 2.912598 3.389983 3.526650 3.783500 17 C 2.490176 3.374602 3.847423 3.018500 3.369427 18 H 2.197647 4.150069 4.216146 2.554971 2.509355 19 H 3.484818 2.631303 2.466202 4.248570 4.071895 20 H 3.466173 4.384415 4.944750 3.849731 4.295531 21 H 3.978368 3.749080 4.300157 4.566545 4.874831 22 H 3.533684 5.069808 4.556387 4.454231 3.651159 23 H 3.978459 4.398591 3.618303 5.040690 4.218396 16 17 18 19 20 16 C 0.000000 17 C 1.388854 0.000000 18 H 3.384903 2.166007 0.000000 19 H 2.164257 3.380686 4.864128 0.000000 20 H 2.162068 1.097651 2.507579 4.294785 0.000000 21 H 1.097675 2.162039 4.294464 2.509483 2.498259 22 H 3.206303 2.600467 2.560243 4.350461 2.837759 23 H 2.699368 3.350050 4.430150 2.425738 4.007092 21 22 23 21 H 0.000000 22 H 3.779230 0.000000 23 H 2.979627 2.700182 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531397 -1.070743 -0.197862 2 6 0 -0.343582 -0.763948 -1.049866 3 6 0 -0.240816 0.646482 -1.130409 4 6 0 -1.329286 1.210842 -0.280683 5 8 0 -2.082762 0.144742 0.265912 6 8 0 -1.667543 2.335924 0.057197 7 8 0 -2.106645 -2.095244 0.137466 8 6 0 1.129432 0.895934 1.326126 9 6 0 1.563101 1.244103 -0.047633 10 6 0 1.187374 -1.403116 0.315287 11 6 0 0.833923 -0.580327 1.501044 12 1 0 1.961802 1.190167 2.024020 13 1 0 0.236649 1.507618 1.624141 14 1 0 1.416956 -0.972345 2.377685 15 1 0 -0.253905 -0.711111 1.750301 16 6 0 2.384474 0.367407 -0.737798 17 6 0 2.204702 -0.994917 -0.536125 18 1 0 0.895094 -2.463326 0.369573 19 1 0 1.528546 2.310222 -0.317245 20 1 0 2.740347 -1.723246 -1.158587 21 1 0 3.048844 0.727299 -1.534026 22 1 0 -0.010008 -1.474714 -1.811775 23 1 0 0.143738 1.215760 -1.981175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265223 0.8778016 0.6715110 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5941242987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005221 -0.006154 0.003663 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489754709927E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004583781 -0.001865011 0.001529573 2 6 -0.005952121 0.001679213 -0.003140833 3 6 0.003156049 0.004012890 0.002191321 4 6 0.004786038 -0.000298662 -0.002699506 5 8 0.000302212 -0.002693229 0.001929632 6 8 0.004102340 0.000212428 0.004443845 7 8 -0.003348286 -0.003482767 -0.002431184 8 6 -0.001988166 0.001321758 -0.005138607 9 6 -0.009341689 0.003225633 -0.001504265 10 6 0.004377674 0.007520629 0.001102967 11 6 0.000928068 0.004029331 -0.001951844 12 1 -0.000249101 -0.000532918 -0.001238776 13 1 -0.000912877 0.000879601 0.000076201 14 1 0.001271847 0.000194339 -0.000832158 15 1 0.001849350 0.001344975 -0.001180706 16 6 -0.002427536 -0.009546387 0.003521824 17 6 0.007002863 -0.004597141 0.004514433 18 1 0.001452684 0.000537167 0.000651954 19 1 -0.001287575 -0.000671169 -0.000987975 20 1 0.001360476 -0.000927926 0.001220641 21 1 -0.000530373 -0.001728150 0.000738614 22 1 -0.000730679 0.000704744 -0.000755108 23 1 0.000762584 0.000680653 -0.000060044 ------------------------------------------------------------------- Cartesian Forces: Max 0.009546387 RMS 0.003120616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010851143 RMS 0.002017395 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 8 9 10 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06908 -0.02083 0.00431 0.00711 0.01422 Eigenvalues --- 0.01539 0.01879 0.01998 0.02241 0.02281 Eigenvalues --- 0.02478 0.02834 0.03189 0.03366 0.03709 Eigenvalues --- 0.03894 0.04190 0.04591 0.05002 0.05297 Eigenvalues --- 0.05400 0.06546 0.06797 0.07113 0.07240 Eigenvalues --- 0.07567 0.07893 0.08660 0.08731 0.09928 Eigenvalues --- 0.10731 0.11260 0.12524 0.13907 0.15657 Eigenvalues --- 0.15858 0.17068 0.18150 0.19359 0.24447 Eigenvalues --- 0.24977 0.27005 0.27199 0.29682 0.30777 Eigenvalues --- 0.31310 0.31379 0.31477 0.32176 0.32569 Eigenvalues --- 0.32680 0.33044 0.33052 0.33325 0.34080 Eigenvalues --- 0.34205 0.37362 0.37729 0.43353 0.52413 Eigenvalues --- 0.58151 0.96326 1.006271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D36 R5 1 0.52120 0.49515 -0.17187 0.15644 -0.14671 D35 D19 D78 D6 D86 1 0.14590 0.13857 -0.13795 -0.13763 0.13582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00171 -0.00812 -0.00038 -0.06908 2 R2 -0.02887 -0.01601 -0.00003 -0.02083 3 R3 0.00062 -0.00749 0.00029 0.00431 4 R4 0.22905 0.08353 0.00013 0.00711 5 R5 0.05314 -0.14671 0.00005 0.01422 6 R6 -0.24279 0.52120 0.00020 0.01539 7 R7 0.00938 -0.01227 -0.00006 0.01879 8 R8 0.00563 0.00010 0.00007 0.01998 9 R9 -0.33442 0.49515 -0.00005 0.02241 10 R10 0.00945 -0.00909 -0.00026 0.02281 11 R11 -0.00342 -0.00913 0.00057 0.02478 12 R12 0.00057 -0.01079 0.00020 0.02834 13 R13 0.38967 0.05677 -0.00072 0.03189 14 R14 0.01805 -0.01564 0.00055 0.03366 15 R15 0.00429 -0.01601 -0.00029 0.03709 16 R16 -0.00212 -0.00064 -0.00101 0.03894 17 R17 -0.00079 -0.00255 0.00025 0.04190 18 R18 0.05169 -0.11946 0.00001 0.04591 19 R19 0.00567 -0.00463 0.00000 0.05002 20 R20 0.01569 -0.03295 0.00018 0.05297 21 R21 0.04557 -0.12590 0.00019 0.05400 22 R22 0.00559 -0.00607 0.00021 0.06546 23 R23 -0.00134 -0.00390 0.00052 0.06797 24 R24 0.00572 0.00544 -0.00036 0.07113 25 R25 -0.02616 0.08460 0.00002 0.07240 26 R26 -0.00192 -0.00129 0.00003 0.07567 27 R27 -0.00192 -0.00100 -0.00071 0.07893 28 A1 0.01093 -0.00594 -0.00017 0.08660 29 A2 0.00326 0.00428 -0.00031 0.08731 30 A3 -0.03851 0.04016 -0.00022 0.09928 31 A4 -0.01425 0.00128 -0.00113 0.10731 32 A5 -0.02462 -0.02594 -0.00031 0.11260 33 A6 -0.01235 0.01986 -0.00014 0.12524 34 A7 0.06244 -0.05643 -0.00076 0.13907 35 A8 -0.02056 0.01967 0.00002 0.15657 36 A9 0.02299 -0.02350 -0.00031 0.15858 37 A10 -0.04575 0.03606 0.00019 0.17068 38 A11 0.06905 -0.06805 0.00008 0.18150 39 A12 -0.01024 0.01712 0.00044 0.19359 40 A13 -0.00693 -0.00029 0.00026 0.24447 41 A14 -0.04258 0.03315 0.00014 0.24977 42 A15 0.06421 -0.05964 -0.00025 0.27005 43 A16 -0.02684 0.02456 0.00111 0.27199 44 A17 0.09316 -0.08240 -0.00284 0.29682 45 A18 -0.00051 -0.01036 -0.00021 0.30777 46 A19 -0.00037 0.00890 0.00010 0.31310 47 A20 0.00104 0.00180 0.00016 0.31379 48 A21 0.01236 -0.01932 0.00014 0.31477 49 A22 -0.00205 -0.00146 0.00142 0.32176 50 A23 -0.01234 0.02140 -0.00068 0.32569 51 A24 0.00452 -0.00445 0.00010 0.32680 52 A25 -0.00104 0.00046 -0.00122 0.33044 53 A26 0.00189 -0.01056 -0.00011 0.33052 54 A27 0.00498 -0.00356 -0.00092 0.33325 55 A28 0.00296 -0.00518 0.00006 0.34080 56 A29 0.04575 -0.04130 0.00101 0.34205 57 A30 0.09060 -0.06522 -0.00236 0.37362 58 A31 -0.00186 -0.01995 0.00277 0.37729 59 A32 -0.04199 0.03018 0.00185 0.43353 60 A33 -0.00128 0.00268 -0.01779 0.52413 61 A34 -0.00888 0.01608 0.01662 0.58151 62 A35 0.04616 -0.05298 -0.00206 0.96326 63 A36 0.06333 -0.05710 -0.00987 1.00627 64 A37 0.03286 -0.03557 0.000001000.00000 65 A38 -0.04043 0.03459 0.000001000.00000 66 A39 -0.00475 0.01304 0.000001000.00000 67 A40 -0.01074 0.00934 0.000001000.00000 68 A41 -0.01565 0.01404 0.000001000.00000 69 A42 0.00454 -0.01505 0.000001000.00000 70 A43 0.00642 -0.00702 0.000001000.00000 71 A44 -0.00090 -0.01665 0.000001000.00000 72 A45 0.00713 0.02026 0.000001000.00000 73 A46 -0.00082 0.00348 0.000001000.00000 74 A47 -0.09898 0.05441 0.000001000.00000 75 A48 -0.13453 0.05419 0.000001000.00000 76 A49 -0.01488 0.01361 0.000001000.00000 77 A50 -0.00627 0.01110 0.000001000.00000 78 A51 0.02261 -0.02388 0.000001000.00000 79 A52 -0.02052 0.02503 0.000001000.00000 80 A53 -0.00337 0.00639 0.000001000.00000 81 A54 0.02554 -0.02909 0.000001000.00000 82 D1 0.00476 0.03054 0.000001000.00000 83 D2 0.05007 -0.01102 0.000001000.00000 84 D3 0.16511 -0.12142 0.000001000.00000 85 D4 0.00213 0.01433 0.000001000.00000 86 D5 0.04744 -0.02723 0.000001000.00000 87 D6 0.16248 -0.13763 0.000001000.00000 88 D7 -0.07142 0.01924 0.000001000.00000 89 D8 0.08892 -0.13272 0.000001000.00000 90 D9 -0.00529 -0.03193 0.000001000.00000 91 D10 -0.00345 -0.01913 0.000001000.00000 92 D11 0.09618 -0.03658 0.000001000.00000 93 D12 0.08620 -0.02726 0.000001000.00000 94 D13 -0.00221 -0.01787 0.000001000.00000 95 D14 0.06318 -0.07815 0.000001000.00000 96 D15 0.16111 -0.17187 0.000001000.00000 97 D16 -0.07605 0.04662 0.000001000.00000 98 D17 -0.01066 -0.01365 0.000001000.00000 99 D18 0.08726 -0.10738 0.000001000.00000 100 D19 -0.16416 0.13857 0.000001000.00000 101 D20 -0.09877 0.07830 0.000001000.00000 102 D21 -0.00085 -0.01543 0.000001000.00000 103 D22 -0.01224 0.01794 0.000001000.00000 104 D23 0.00728 0.00406 0.000001000.00000 105 D24 0.00255 0.00945 0.000001000.00000 106 D25 0.00348 0.01236 0.000001000.00000 107 D26 0.02300 -0.00152 0.000001000.00000 108 D27 0.01826 0.00387 0.000001000.00000 109 D28 -0.01208 0.01774 0.000001000.00000 110 D29 0.00744 0.00386 0.000001000.00000 111 D30 0.00271 0.00926 0.000001000.00000 112 D31 -0.00154 -0.00050 0.000001000.00000 113 D32 0.00338 0.01004 0.000001000.00000 114 D33 -0.01739 0.01886 0.000001000.00000 115 D34 -0.01248 0.02941 0.000001000.00000 116 D35 -0.15934 0.14590 0.000001000.00000 117 D36 -0.15442 0.15644 0.000001000.00000 118 D37 0.01299 0.00096 0.000001000.00000 119 D38 -0.00230 0.01049 0.000001000.00000 120 D39 0.00481 0.01195 0.000001000.00000 121 D40 0.02709 -0.00617 0.000001000.00000 122 D41 0.01180 0.00336 0.000001000.00000 123 D42 0.01891 0.00482 0.000001000.00000 124 D43 0.02570 -0.00431 0.000001000.00000 125 D44 0.01041 0.00522 0.000001000.00000 126 D45 0.01752 0.00668 0.000001000.00000 127 D46 0.00471 0.01952 0.000001000.00000 128 D47 -0.03245 0.03539 0.000001000.00000 129 D48 0.00087 0.01096 0.000001000.00000 130 D49 -0.03629 0.02683 0.000001000.00000 131 D50 -0.04141 0.03040 0.000001000.00000 132 D51 0.03051 0.01977 0.000001000.00000 133 D52 -0.09215 0.11302 0.000001000.00000 134 D53 0.05285 -0.02483 0.000001000.00000 135 D54 0.02838 0.01666 0.000001000.00000 136 D55 -0.09428 0.10991 0.000001000.00000 137 D56 0.05073 -0.02794 0.000001000.00000 138 D57 0.03391 0.00823 0.000001000.00000 139 D58 -0.08875 0.10149 0.000001000.00000 140 D59 0.05625 -0.03637 0.000001000.00000 141 D60 -0.05601 0.01610 0.000001000.00000 142 D61 -0.06426 -0.00658 0.000001000.00000 143 D62 -0.05910 -0.01477 0.000001000.00000 144 D63 -0.05514 0.01530 0.000001000.00000 145 D64 -0.06339 -0.00738 0.000001000.00000 146 D65 -0.05823 -0.01557 0.000001000.00000 147 D66 -0.06264 0.02972 0.000001000.00000 148 D67 -0.07089 0.00705 0.000001000.00000 149 D68 -0.06573 -0.00114 0.000001000.00000 150 D69 0.03837 -0.04637 0.000001000.00000 151 D70 0.05063 -0.04284 0.000001000.00000 152 D71 0.13640 -0.12666 0.000001000.00000 153 D72 0.14866 -0.12312 0.000001000.00000 154 D73 -0.01356 0.01432 0.000001000.00000 155 D74 -0.00130 0.01785 0.000001000.00000 156 D75 0.08494 -0.04699 0.000001000.00000 157 D76 0.08985 -0.02519 0.000001000.00000 158 D77 0.08751 -0.03083 0.000001000.00000 159 D78 0.17753 -0.13795 0.000001000.00000 160 D79 0.18244 -0.11615 0.000001000.00000 161 D80 0.18010 -0.12179 0.000001000.00000 162 D81 0.02414 0.01810 0.000001000.00000 163 D82 0.02905 0.03990 0.000001000.00000 164 D83 0.02671 0.03427 0.000001000.00000 165 D84 -0.06041 0.04557 0.000001000.00000 166 D85 -0.07358 0.03332 0.000001000.00000 167 D86 -0.14539 0.13582 0.000001000.00000 168 D87 -0.15856 0.12357 0.000001000.00000 169 D88 0.01489 -0.02933 0.000001000.00000 170 D89 0.00172 -0.04158 0.000001000.00000 171 D90 -0.06243 -0.00867 0.000001000.00000 172 D91 0.02328 -0.01171 0.000001000.00000 173 D92 -0.05196 -0.03542 0.000001000.00000 174 D93 0.03375 -0.03847 0.000001000.00000 175 D94 -0.05415 -0.02821 0.000001000.00000 176 D95 0.03156 -0.03125 0.000001000.00000 177 D96 -0.01751 -0.00187 0.000001000.00000 178 D97 -0.00736 0.01398 0.000001000.00000 179 D98 -0.02693 -0.00876 0.000001000.00000 180 D99 -0.01679 0.00709 0.000001000.00000 RFO step: Lambda0=2.137238727D-06 Lambda=-2.08311697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.04698498 RMS(Int)= 0.00378645 Iteration 2 RMS(Cart)= 0.00387001 RMS(Int)= 0.00111123 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00111119 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82256 -0.00406 0.00000 -0.01314 -0.01287 2.80969 R2 2.67013 -0.00518 0.00000 -0.02075 -0.01750 2.65264 R3 2.30899 -0.00519 0.00000 -0.00777 -0.00777 2.30122 R4 4.45457 0.00075 0.00000 -0.02119 -0.02355 4.43102 R5 2.67672 -0.00491 0.00000 -0.01900 -0.01948 2.65724 R6 4.06006 0.00183 0.00000 -0.01597 -0.01541 4.04465 R7 2.06747 -0.00122 0.00000 -0.00453 -0.00453 2.06294 R8 2.81899 -0.00421 0.00000 -0.01447 -0.01503 2.80396 R9 4.13313 0.00086 0.00000 0.06956 0.06922 4.20236 R10 2.06643 -0.00094 0.00000 -0.00461 -0.00461 2.06183 R11 2.67452 -0.00556 0.00000 -0.01291 -0.01363 2.66089 R12 2.31010 -0.00572 0.00000 -0.00757 -0.00757 2.30253 R13 4.73587 -0.00070 0.00000 -0.23191 -0.23177 4.50410 R14 2.80069 0.00661 0.00000 0.01292 0.01339 2.81407 R15 2.86421 0.00637 0.00000 0.02136 0.02175 2.88596 R16 2.12665 0.00127 0.00000 0.00360 0.00360 2.13025 R17 2.12124 0.00122 0.00000 0.00422 0.00422 2.12546 R18 2.61819 0.01085 0.00000 0.02333 0.02367 2.64186 R19 2.07912 0.00154 0.00000 0.00310 0.00310 2.08223 R20 2.80796 0.00584 0.00000 0.01306 0.01276 2.82072 R21 2.62290 0.00963 0.00000 0.02278 0.02294 2.64584 R22 2.08078 0.00165 0.00000 0.00370 0.00370 2.08447 R23 2.12298 0.00146 0.00000 0.00263 0.00263 2.12562 R24 2.12340 -0.00027 0.00000 -0.00027 -0.00023 2.12317 R25 2.62455 0.00911 0.00000 0.02853 0.02905 2.65361 R26 2.07430 0.00195 0.00000 0.00645 0.00645 2.08075 R27 2.07426 0.00205 0.00000 0.00607 0.00607 2.08033 A1 1.89743 0.00182 0.00000 0.00346 0.00223 1.89966 A2 2.35064 -0.00031 0.00000 -0.00126 -0.00181 2.34883 A3 1.57991 0.00179 0.00000 -0.00419 -0.00686 1.57304 A4 2.03475 -0.00151 0.00000 -0.00218 -0.00038 2.03438 A5 1.72769 -0.00170 0.00000 0.06597 0.06703 1.79472 A6 1.86990 -0.00062 0.00000 0.00210 0.00232 1.87222 A7 1.71441 -0.00014 0.00000 -0.02589 -0.02658 1.68783 A8 2.10166 -0.00001 0.00000 -0.00291 -0.00240 2.09926 A9 1.85528 0.00183 0.00000 -0.00487 -0.00606 1.84922 A10 2.19589 0.00023 0.00000 0.00249 0.00203 2.19792 A11 1.60277 -0.00084 0.00000 0.02280 0.02388 1.62664 A12 1.86647 -0.00126 0.00000 -0.00647 -0.00571 1.86076 A13 1.87944 0.00234 0.00000 0.00774 0.00699 1.88643 A14 2.19955 0.00042 0.00000 0.00624 0.00580 2.20535 A15 1.78896 -0.00043 0.00000 0.02008 0.01878 1.80774 A16 2.09765 0.00047 0.00000 0.00812 0.00807 2.10572 A17 1.52365 -0.00103 0.00000 -0.03772 -0.03662 1.48702 A18 1.90019 0.00239 0.00000 0.00711 0.00691 1.90710 A19 2.35679 -0.00061 0.00000 -0.00141 -0.00166 2.35513 A20 2.02552 -0.00172 0.00000 -0.00690 -0.00705 2.01848 A21 1.88965 -0.00235 0.00000 -0.00668 -0.00651 1.88314 A22 1.66844 0.00044 0.00000 -0.06122 -0.06419 1.60425 A23 1.97451 -0.00035 0.00000 -0.00562 -0.00602 1.96849 A24 1.87232 0.00009 0.00000 0.00664 0.00742 1.87975 A25 1.92922 -0.00004 0.00000 -0.00934 -0.01000 1.91922 A26 1.90423 0.00088 0.00000 0.01225 0.01178 1.91601 A27 1.92309 -0.00043 0.00000 -0.00637 -0.00581 1.91728 A28 1.85579 -0.00010 0.00000 0.00382 0.00380 1.85959 A29 1.72476 -0.00085 0.00000 -0.01717 -0.01857 1.70619 A30 1.64031 -0.00082 0.00000 -0.00915 -0.00833 1.63197 A31 1.68862 0.00145 0.00000 0.02736 0.02744 1.71606 A32 2.07894 0.00118 0.00000 0.00399 0.00406 2.08300 A33 2.03263 -0.00034 0.00000 -0.00107 -0.00090 2.03174 A34 2.10564 -0.00075 0.00000 -0.00335 -0.00339 2.10225 A35 1.74449 -0.00134 0.00000 0.00581 0.00379 1.74828 A36 1.61584 -0.00054 0.00000 -0.00949 -0.00861 1.60722 A37 1.69978 0.00147 0.00000 0.01639 0.01717 1.71695 A38 2.09556 0.00124 0.00000 0.00648 0.00669 2.10225 A39 2.01604 -0.00015 0.00000 -0.00839 -0.00862 2.00742 A40 2.10363 -0.00093 0.00000 -0.00278 -0.00267 2.10096 A41 1.98325 0.00065 0.00000 0.00519 0.00495 1.98820 A42 1.90577 0.00075 0.00000 0.00852 0.00781 1.91358 A43 1.90468 -0.00109 0.00000 -0.02859 -0.02602 1.87867 A44 1.88182 -0.00025 0.00000 -0.00811 -0.00703 1.87478 A45 1.92075 -0.00017 0.00000 0.01179 0.00859 1.92934 A46 1.86368 0.00011 0.00000 0.01221 0.01277 1.87645 A47 1.93809 -0.00109 0.00000 0.01013 0.00835 1.94644 A48 2.13572 -0.00070 0.00000 0.09231 0.09130 2.22702 A49 2.06192 -0.00151 0.00000 -0.00280 -0.00284 2.05907 A50 2.10911 0.00075 0.00000 0.00147 0.00146 2.11057 A51 2.10050 0.00067 0.00000 0.00096 0.00098 2.10148 A52 2.06284 -0.00140 0.00000 -0.00290 -0.00314 2.05970 A53 2.10644 0.00061 0.00000 0.00060 0.00075 2.10719 A54 2.10058 0.00068 0.00000 0.00277 0.00285 2.10343 D1 -0.04558 -0.00033 0.00000 -0.00515 -0.00547 -0.05105 D2 1.87357 0.00143 0.00000 -0.01970 -0.02138 1.85219 D3 -2.71616 0.00036 0.00000 -0.00920 -0.00990 -2.72607 D4 3.06514 -0.00042 0.00000 -0.00459 -0.00375 3.06139 D5 -1.29890 0.00133 0.00000 -0.01914 -0.01966 -1.31856 D6 0.39455 0.00026 0.00000 -0.00865 -0.00818 0.38637 D7 -1.41643 -0.00112 0.00000 0.08499 0.08480 -1.33163 D8 2.19617 -0.00043 0.00000 0.08093 0.08037 2.27654 D9 0.03000 0.00017 0.00000 -0.00922 -0.00874 0.02126 D10 -3.08704 0.00023 0.00000 -0.00966 -0.01007 -3.09712 D11 -0.14397 0.00075 0.00000 -0.13979 -0.13801 -0.28198 D12 2.22115 0.00055 0.00000 -0.13059 -0.12800 2.09315 D13 0.04169 0.00024 0.00000 0.01616 0.01623 0.05792 D14 1.95367 0.00022 0.00000 0.03948 0.03810 1.99177 D15 -2.58720 0.00091 0.00000 -0.00120 -0.00197 -2.58917 D16 -1.77787 -0.00009 0.00000 0.04610 0.04723 -1.73064 D17 0.13410 -0.00011 0.00000 0.06942 0.06910 0.20320 D18 1.87642 0.00058 0.00000 0.02874 0.02902 1.90545 D19 2.67969 -0.00059 0.00000 0.01862 0.01946 2.69914 D20 -1.69153 -0.00062 0.00000 0.04194 0.04133 -1.65020 D21 0.05080 0.00008 0.00000 0.00126 0.00125 0.05205 D22 -0.96464 0.00005 0.00000 -0.05115 -0.05042 -1.01506 D23 -3.07888 -0.00089 0.00000 -0.05652 -0.05588 -3.13476 D24 1.08830 -0.00003 0.00000 -0.05415 -0.05381 1.03449 D25 0.96637 -0.00018 0.00000 -0.05967 -0.05892 0.90745 D26 -1.14787 -0.00112 0.00000 -0.06505 -0.06439 -1.21225 D27 3.01931 -0.00026 0.00000 -0.06268 -0.06232 2.95699 D28 -3.07811 0.00023 0.00000 -0.04925 -0.04880 -3.12691 D29 1.09084 -0.00071 0.00000 -0.05463 -0.05427 1.03657 D30 -1.02517 0.00015 0.00000 -0.05226 -0.05220 -1.07737 D31 -0.02468 -0.00021 0.00000 -0.02244 -0.02227 -0.04695 D32 3.07400 0.00151 0.00000 -0.06030 -0.06115 3.01285 D33 -1.99913 -0.00216 0.00000 -0.03717 -0.03593 -2.03506 D34 1.09955 -0.00044 0.00000 -0.07503 -0.07481 1.02474 D35 2.64008 -0.00081 0.00000 -0.00660 -0.00579 2.63429 D36 -0.54442 0.00091 0.00000 -0.04446 -0.04467 -0.58909 D37 -1.18481 0.00059 0.00000 -0.05548 -0.05587 -1.24068 D38 0.91465 0.00147 0.00000 -0.05634 -0.05643 0.85822 D39 3.03552 0.00078 0.00000 -0.05719 -0.05719 2.97833 D40 0.78005 -0.00013 0.00000 -0.05102 -0.05117 0.72888 D41 2.87951 0.00076 0.00000 -0.05188 -0.05173 2.82778 D42 -1.28281 0.00007 0.00000 -0.05273 -0.05249 -1.33530 D43 2.88039 0.00009 0.00000 -0.04981 -0.05018 2.83021 D44 -1.30334 0.00098 0.00000 -0.05067 -0.05074 -1.35407 D45 0.81753 0.00028 0.00000 -0.05152 -0.05150 0.76603 D46 -0.00402 0.00003 0.00000 0.01939 0.01900 0.01498 D47 1.18334 0.00117 0.00000 0.07092 0.06874 1.25208 D48 -3.11186 -0.00133 0.00000 0.04910 0.04944 -3.06242 D49 -1.92451 -0.00019 0.00000 0.10062 0.09919 -1.82532 D50 -0.49190 0.00062 0.00000 -0.13215 -0.13400 -0.62590 D51 1.07783 -0.00170 0.00000 -0.04590 -0.04501 1.03282 D52 -0.66063 -0.00053 0.00000 -0.02604 -0.02527 -0.68590 D53 2.86033 -0.00058 0.00000 -0.02409 -0.02385 2.83647 D54 -3.10451 -0.00075 0.00000 -0.02956 -0.02896 -3.13347 D55 1.44022 0.00042 0.00000 -0.00969 -0.00921 1.43100 D56 -1.32201 0.00036 0.00000 -0.00774 -0.00780 -1.32981 D57 -1.08820 -0.00084 0.00000 -0.02616 -0.02554 -1.11374 D58 -2.82666 0.00033 0.00000 -0.00630 -0.00580 -2.83245 D59 0.69430 0.00028 0.00000 -0.00435 -0.00438 0.68992 D60 0.11753 -0.00006 0.00000 0.04785 0.04763 0.16517 D61 2.21888 0.00059 0.00000 0.04700 0.04754 2.26642 D62 -2.03310 0.00053 0.00000 0.05037 0.05249 -1.98061 D63 -1.96504 -0.00055 0.00000 0.03467 0.03403 -1.93101 D64 0.13631 0.00009 0.00000 0.03382 0.03394 0.17024 D65 2.16752 0.00003 0.00000 0.03719 0.03889 2.20641 D66 2.28691 -0.00071 0.00000 0.02656 0.02590 2.31281 D67 -1.89493 -0.00006 0.00000 0.02571 0.02580 -1.86913 D68 0.13628 -0.00012 0.00000 0.02907 0.03075 0.16703 D69 -1.17931 0.00136 0.00000 0.01283 0.01360 -1.16572 D70 1.79937 0.00086 0.00000 0.01037 0.01091 1.81028 D71 0.60790 0.00012 0.00000 -0.01169 -0.01209 0.59581 D72 -2.69660 -0.00038 0.00000 -0.01414 -0.01478 -2.71138 D73 -2.92928 0.00029 0.00000 -0.01312 -0.01292 -2.94219 D74 0.04941 -0.00021 0.00000 -0.01557 -0.01560 0.03380 D75 -1.23958 0.00189 0.00000 -0.03540 -0.03564 -1.27523 D76 2.92880 0.00070 0.00000 -0.04379 -0.04372 2.88508 D77 0.90223 0.00080 0.00000 -0.06010 -0.05960 0.84263 D78 0.48623 0.00076 0.00000 -0.04135 -0.04174 0.44449 D79 -1.62858 -0.00043 0.00000 -0.04974 -0.04982 -1.67839 D80 2.62804 -0.00033 0.00000 -0.06605 -0.06569 2.56235 D81 -3.04085 0.00096 0.00000 -0.05482 -0.05474 -3.09559 D82 1.12754 -0.00023 0.00000 -0.06321 -0.06282 1.06471 D83 -0.89903 -0.00013 0.00000 -0.07952 -0.07870 -0.97773 D84 1.20722 -0.00184 0.00000 0.00909 0.00786 1.21508 D85 -1.76030 -0.00122 0.00000 0.00580 0.00458 -1.75572 D86 -0.59153 -0.00017 0.00000 0.00686 0.00747 -0.58406 D87 2.72414 0.00045 0.00000 0.00356 0.00419 2.72833 D88 2.95500 -0.00059 0.00000 0.02210 0.02233 2.97733 D89 -0.01252 0.00003 0.00000 0.01881 0.01905 0.00653 D90 1.61754 -0.00121 0.00000 0.10744 0.10423 1.72177 D91 0.99554 0.00062 0.00000 0.10256 0.10655 1.10209 D92 -0.56985 -0.00116 0.00000 0.11262 0.11013 -0.45972 D93 -1.19186 0.00068 0.00000 0.10775 0.11245 -1.07940 D94 -2.60778 -0.00083 0.00000 0.10924 0.10665 -2.50113 D95 3.05340 0.00100 0.00000 0.10436 0.10897 -3.12081 D96 0.03203 0.00002 0.00000 0.02196 0.02166 0.05369 D97 3.00015 -0.00061 0.00000 0.02503 0.02472 3.02487 D98 -2.94749 0.00050 0.00000 0.02435 0.02429 -2.92321 D99 0.02063 -0.00012 0.00000 0.02741 0.02735 0.04798 Item Value Threshold Converged? Maximum Force 0.010851 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.255655 0.001800 NO RMS Displacement 0.048020 0.001200 NO Predicted change in Energy=-4.516684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874391 5.339299 0.615715 2 6 0 -3.002128 3.891192 0.927664 3 6 0 -4.251468 3.467863 0.440628 4 6 0 -4.858263 4.636426 -0.243407 5 8 0 -4.006030 5.748956 -0.106774 6 8 0 -5.851371 4.813552 -0.926765 7 8 0 -2.048741 6.198272 0.867487 8 6 0 -3.388392 2.993486 -2.221481 9 6 0 -3.894689 2.023054 -1.211790 10 6 0 -1.553927 3.201567 -0.489435 11 6 0 -2.142243 3.740499 -1.750970 12 1 0 -3.155852 2.418644 -3.162886 13 1 0 -4.197136 3.728785 -2.486665 14 1 0 -1.346446 3.685391 -2.544007 15 1 0 -2.420471 4.821815 -1.625765 16 6 0 -2.981981 1.267861 -0.469437 17 6 0 -1.758623 1.865214 -0.125310 18 1 0 -0.679695 3.755881 -0.108401 19 1 0 -4.931174 1.673537 -1.344624 20 1 0 -1.055983 1.351890 0.549002 21 1 0 -3.271638 0.299459 -0.032755 22 1 0 -2.466370 3.461603 1.776273 23 1 0 -4.880214 2.684626 0.866838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486822 0.000000 3 C 2.330079 1.406151 0.000000 4 C 2.273294 2.317761 1.483793 0.000000 5 O 1.403715 2.351417 2.358659 1.408081 0.000000 6 O 3.393828 3.522476 2.498066 1.218449 2.225455 7 O 1.217753 2.497036 3.534028 3.401009 2.232051 8 C 3.717084 3.297300 2.838443 2.961849 3.527899 9 C 3.921513 2.977225 2.223792 2.948890 3.887904 10 C 2.744973 2.140336 2.865774 3.610815 3.556463 11 C 2.948457 2.817302 3.053893 3.232986 3.195462 12 H 4.784064 4.350245 3.909802 4.042292 4.599304 13 H 3.737402 3.621059 2.939401 2.508607 3.127538 14 H 3.879932 3.851771 4.170674 4.304659 4.155935 15 H 2.344795 2.779277 3.075015 2.808578 2.383468 16 C 4.214942 2.972232 2.698115 3.862480 4.610901 17 C 3.723348 2.599933 3.017126 4.159487 4.487163 18 H 2.801472 2.546652 3.625182 4.272471 3.877738 19 H 4.638006 3.715173 2.620827 3.161757 4.358578 20 H 4.382977 3.221634 3.834086 5.086592 5.335448 21 H 5.096891 3.727678 3.350066 4.622882 5.499256 22 H 2.244797 1.091660 2.229475 3.343720 3.338922 23 H 3.336716 2.233094 1.091072 2.245585 3.332002 6 7 8 9 10 6 O 0.000000 7 O 4.426826 0.000000 8 C 3.324935 4.648337 0.000000 9 C 3.420047 5.016310 1.489144 0.000000 10 C 4.610616 3.326608 2.531510 2.718429 0.000000 11 C 3.948213 3.592451 1.527186 2.512250 1.492660 12 H 4.242835 5.635174 1.127281 2.123475 3.213483 13 H 2.519226 4.686609 1.124746 2.150883 3.354616 14 H 4.917578 4.294890 2.179977 3.321402 2.120944 15 H 3.501392 2.872128 2.152797 3.190260 2.160405 16 C 4.584155 5.193001 2.492511 1.398013 2.403946 17 C 5.107408 4.454797 2.884974 2.401693 1.400117 18 H 5.341780 2.965117 3.519003 3.815277 1.103055 19 H 3.298646 5.803024 2.211634 1.101866 3.804211 20 H 6.095633 4.957260 3.976247 3.407213 2.178899 21 H 5.275539 6.091134 3.473030 2.179242 3.403133 22 H 4.537886 2.913703 4.129321 3.610822 2.456339 23 H 2.948303 4.512533 3.443638 2.393665 3.629172 11 12 13 14 15 11 C 0.000000 12 H 2.183623 0.000000 13 H 2.182653 1.804998 0.000000 14 H 1.124828 2.293819 2.851597 0.000000 15 H 1.123535 2.945973 2.256635 1.813328 0.000000 16 C 2.908853 2.934144 3.406165 3.580959 3.779282 17 C 2.511300 3.389012 3.872369 3.055001 3.380961 18 H 2.199389 4.153243 4.246088 2.526203 2.543405 19 H 3.495081 2.648213 2.463152 4.282097 4.036623 20 H 3.489310 4.396081 4.973103 3.885395 4.316459 21 H 4.008560 3.781809 4.317233 4.634359 4.869689 22 H 3.553067 5.094943 4.608642 4.468683 3.664170 23 H 3.932464 4.391224 3.578107 5.012276 4.102558 16 17 18 19 20 16 C 0.000000 17 C 1.404228 0.000000 18 H 3.408974 2.176923 0.000000 19 H 2.174829 3.404195 4.892798 0.000000 20 H 2.180308 1.100864 2.520504 4.325087 0.000000 21 H 1.101088 2.179304 4.320965 2.522528 2.520947 22 H 3.181441 2.581741 2.613580 4.360325 2.818914 23 H 2.719585 3.376407 4.443313 2.432172 4.062258 21 22 23 21 H 0.000000 22 H 3.730977 0.000000 23 H 3.014267 2.693957 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578834 -1.017715 -0.185143 2 6 0 -0.378359 -0.783586 -1.030533 3 6 0 -0.219022 0.608128 -1.153036 4 6 0 -1.273818 1.231226 -0.315900 5 8 0 -2.081504 0.221497 0.241579 6 8 0 -1.534314 2.368691 0.034716 7 8 0 -2.194461 -2.006545 0.170022 8 6 0 1.210286 0.959252 1.274009 9 6 0 1.668479 1.179937 -0.125601 10 6 0 1.070513 -1.416853 0.411960 11 6 0 0.758502 -0.477134 1.528925 12 1 0 2.066999 1.217086 1.959813 13 1 0 0.376003 1.671730 1.521805 14 1 0 1.262388 -0.873568 2.453142 15 1 0 -0.346839 -0.455921 1.729182 16 6 0 2.417932 0.188385 -0.765590 17 6 0 2.131743 -1.152484 -0.462241 18 1 0 0.711655 -2.449724 0.557324 19 1 0 1.723343 2.227124 -0.463977 20 1 0 2.617711 -1.967805 -1.019903 21 1 0 3.097498 0.439365 -1.594803 22 1 0 -0.066325 -1.530990 -1.762477 23 1 0 0.195257 1.138625 -2.011746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323998 0.8785675 0.6738942 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8867005980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 0.022951 0.001730 0.024236 Ang= 3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480312143684E-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 6 -0.001146734 -0.001557444 0.003489383 2 6 -0.000139295 -0.001809205 0.002503515 3 6 -0.001872495 -0.002359556 0.004053321 4 6 0.002044580 -0.003910228 -0.006083513 5 8 -0.001859158 0.005534210 -0.000619217 6 8 -0.007214843 0.001594978 -0.000458909 7 8 0.004749813 0.004335015 0.000214975 8 6 0.001839891 -0.000186377 0.002763825 9 6 0.007368700 -0.004677663 0.002448069 10 6 0.001138101 -0.007845781 -0.001325971 11 6 -0.004089396 -0.003940455 -0.001115404 12 1 0.000136710 0.000588962 0.001345175 13 1 0.000585588 -0.000207526 -0.000141412 14 1 -0.000881704 0.000319243 -0.000156551 15 1 0.004144608 0.001334298 -0.001230392 16 6 -0.000715050 0.007800618 -0.001838147 17 6 -0.004496084 0.003874042 -0.004125706 18 1 -0.000289317 -0.000363528 0.000911629 19 1 0.000472871 0.000594929 0.000347111 20 1 -0.001159232 0.000755844 -0.000622940 21 1 0.000635641 0.001476566 -0.000785292 22 1 0.000958400 -0.000600724 0.000441263 23 1 -0.000211595 -0.000750218 -0.000014813 ------------------------------------------------------------------- Cartesian Forces: Max 0.007845781 RMS 0.002898627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009035509 RMS 0.001571347 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 8 9 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 --- -0.06964 -0.00071 0.00248 0.00697 0.01462 Eigenvalues --- 0.01489 0.01861 0.02000 0.02177 0.02267 Eigenvalues --- 0.02476 0.02798 0.03219 0.03302 0.03667 Eigenvalues --- 0.03895 0.04217 0.04602 0.04999 0.05298 Eigenvalues --- 0.05385 0.06571 0.06804 0.07130 0.07228 Eigenvalues --- 0.07562 0.07913 0.08653 0.08698 0.09863 Eigenvalues --- 0.10770 0.11222 0.12517 0.13944 0.15656 Eigenvalues --- 0.15857 0.17068 0.18035 0.19366 0.24562 Eigenvalues --- 0.24903 0.26775 0.27276 0.29829 0.30745 Eigenvalues --- 0.31312 0.31379 0.31473 0.31926 0.32554 Eigenvalues --- 0.32680 0.33040 0.33054 0.33320 0.34080 Eigenvalues --- 0.34205 0.37388 0.37700 0.43356 0.52911 Eigenvalues --- 0.58519 0.96335 1.009961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 R5 D19 1 0.52176 0.49453 -0.17051 -0.14650 0.14527 D78 D35 D86 D6 D36 1 -0.14318 0.14150 0.14051 -0.14037 0.13735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00438 -0.00801 0.00296 -0.06964 2 R2 -0.03332 -0.01478 0.00090 -0.00071 3 R3 0.00093 -0.00677 0.00174 0.00248 4 R4 0.24566 0.07911 0.00134 0.00697 5 R5 0.05011 -0.14650 0.00187 0.01462 6 R6 -0.22769 0.52176 0.00137 0.01489 7 R7 0.00853 -0.01237 -0.00030 0.01861 8 R8 0.00767 0.00064 -0.00027 0.02000 9 R9 -0.32591 0.49453 0.00025 0.02177 10 R10 0.00856 -0.00909 -0.00039 0.02267 11 R11 0.00053 -0.00852 0.00127 0.02476 12 R12 0.00092 -0.00996 0.00018 0.02798 13 R13 0.39789 0.03085 -0.00142 0.03219 14 R14 0.01326 -0.01468 0.00028 0.03302 15 R15 0.00187 -0.01511 -0.00085 0.03667 16 R16 -0.00195 -0.00113 -0.00114 0.03895 17 R17 -0.00079 -0.00208 -0.00034 0.04217 18 R18 0.04852 -0.12060 0.00037 0.04602 19 R19 0.00497 -0.00467 -0.00021 0.04999 20 R20 0.01525 -0.03301 -0.00014 0.05298 21 R21 0.04238 -0.12621 -0.00012 0.05385 22 R22 0.00494 -0.00595 0.00008 0.06571 23 R23 -0.00120 -0.00349 0.00075 0.06804 24 R24 0.00539 0.00733 -0.00063 0.07130 25 R25 -0.02643 0.08440 0.00018 0.07228 26 R26 -0.00188 -0.00157 -0.00097 0.07562 27 R27 -0.00188 -0.00117 -0.00047 0.07913 28 A1 0.01312 -0.00575 -0.00044 0.08653 29 A2 0.00414 0.00357 0.00000 0.08698 30 A3 -0.03214 0.04077 0.00003 0.09863 31 A4 -0.01733 0.00184 -0.00025 0.10770 32 A5 -0.02677 -0.02138 -0.00009 0.11222 33 A6 -0.01081 0.01999 -0.00055 0.12517 34 A7 0.05943 -0.06307 -0.00056 0.13944 35 A8 -0.02086 0.02174 0.00007 0.15656 36 A9 0.02476 -0.02706 0.00021 0.15857 37 A10 -0.04426 0.03734 0.00057 0.17068 38 A11 0.06647 -0.06680 0.00064 0.18035 39 A12 -0.01196 0.01771 0.00000 0.19366 40 A13 -0.00951 0.00097 0.00112 0.24562 41 A14 -0.03886 0.02901 0.00049 0.24903 42 A15 0.06762 -0.05907 -0.00146 0.26775 43 A16 -0.02458 0.02332 -0.00068 0.27276 44 A17 0.08911 -0.07939 -0.00037 0.29829 45 A18 -0.00071 -0.01088 0.00159 0.30745 46 A19 0.00025 0.00928 -0.00073 0.31312 47 A20 0.00068 0.00137 -0.00022 0.31379 48 A21 0.01041 -0.01959 0.00024 0.31473 49 A22 0.00097 -0.00763 -0.00026 0.31926 50 A23 -0.01263 0.02202 -0.00082 0.32554 51 A24 0.00333 -0.00324 -0.00043 0.32680 52 A25 0.00080 -0.00051 -0.00125 0.33040 53 A26 0.00278 -0.01006 -0.00064 0.33054 54 A27 0.00430 -0.00412 -0.00285 0.33320 55 A28 0.00223 -0.00569 0.00022 0.34080 56 A29 0.04612 -0.04293 0.00025 0.34205 57 A30 0.09351 -0.06512 0.00142 0.37388 58 A31 -0.01106 -0.01721 -0.00046 0.37700 59 A32 -0.04089 0.03037 -0.00085 0.43356 60 A33 -0.00109 0.00242 0.01166 0.52911 61 A34 -0.00819 0.01587 -0.01174 0.58519 62 A35 0.04786 -0.05304 0.00163 0.96335 63 A36 0.06199 -0.05862 0.01080 1.00996 64 A37 0.02696 -0.03587 0.000001000.00000 65 A38 -0.03973 0.03411 0.000001000.00000 66 A39 -0.00498 0.01485 0.000001000.00000 67 A40 -0.01093 0.01071 0.000001000.00000 68 A41 -0.01387 0.01271 0.000001000.00000 69 A42 0.00584 -0.01496 0.000001000.00000 70 A43 -0.00202 -0.00567 0.000001000.00000 71 A44 -0.00383 -0.01800 0.000001000.00000 72 A45 0.01480 0.02222 0.000001000.00000 73 A46 -0.00016 0.00319 0.000001000.00000 74 A47 -0.10117 0.05111 0.000001000.00000 75 A48 -0.14513 0.06092 0.000001000.00000 76 A49 -0.01477 0.01332 0.000001000.00000 77 A50 -0.00601 0.01122 0.000001000.00000 78 A51 0.02143 -0.02312 0.000001000.00000 79 A52 -0.02062 0.02560 0.000001000.00000 80 A53 -0.00337 0.00620 0.000001000.00000 81 A54 0.02450 -0.02868 0.000001000.00000 82 D1 0.00266 0.03493 0.000001000.00000 83 D2 0.04867 -0.01277 0.000001000.00000 84 D3 0.15859 -0.12510 0.000001000.00000 85 D4 -0.00114 0.01966 0.000001000.00000 86 D5 0.04486 -0.02803 0.000001000.00000 87 D6 0.15478 -0.14037 0.000001000.00000 88 D7 -0.07175 0.03236 0.000001000.00000 89 D8 0.08417 -0.12767 0.000001000.00000 90 D9 -0.00344 -0.03589 0.000001000.00000 91 D10 -0.00071 -0.02380 0.000001000.00000 92 D11 0.10149 -0.05884 0.000001000.00000 93 D12 0.08881 -0.04672 0.000001000.00000 94 D13 -0.00098 -0.02060 0.000001000.00000 95 D14 0.06646 -0.07941 0.000001000.00000 96 D15 0.15941 -0.17051 0.000001000.00000 97 D16 -0.07236 0.05237 0.000001000.00000 98 D17 -0.00492 -0.00643 0.000001000.00000 99 D18 0.08803 -0.09753 0.000001000.00000 100 D19 -0.15938 0.14527 0.000001000.00000 101 D20 -0.09193 0.08647 0.000001000.00000 102 D21 0.00101 -0.00463 0.000001000.00000 103 D22 -0.01536 0.00850 0.000001000.00000 104 D23 0.00374 -0.00482 0.000001000.00000 105 D24 -0.00068 0.00035 0.000001000.00000 106 D25 -0.00052 0.00164 0.000001000.00000 107 D26 0.01858 -0.01168 0.000001000.00000 108 D27 0.01416 -0.00651 0.000001000.00000 109 D28 -0.01359 0.00638 0.000001000.00000 110 D29 0.00551 -0.00694 0.000001000.00000 111 D30 0.00109 -0.00177 0.000001000.00000 112 D31 -0.00162 -0.00011 0.000001000.00000 113 D32 0.00198 -0.00426 0.000001000.00000 114 D33 -0.01557 0.01739 0.000001000.00000 115 D34 -0.01196 0.01324 0.000001000.00000 116 D35 -0.15610 0.14150 0.000001000.00000 117 D36 -0.15249 0.13735 0.000001000.00000 118 D37 0.00976 -0.01224 0.000001000.00000 119 D38 -0.00695 -0.00031 0.000001000.00000 120 D39 0.00243 -0.00046 0.000001000.00000 121 D40 0.02334 -0.01887 0.000001000.00000 122 D41 0.00663 -0.00693 0.000001000.00000 123 D42 0.01601 -0.00708 0.000001000.00000 124 D43 0.02158 -0.01578 0.000001000.00000 125 D44 0.00488 -0.00385 0.000001000.00000 126 D45 0.01425 -0.00400 0.000001000.00000 127 D46 0.00384 0.02127 0.000001000.00000 128 D47 -0.02680 0.04407 0.000001000.00000 129 D48 0.00102 0.02397 0.000001000.00000 130 D49 -0.02963 0.04677 0.000001000.00000 131 D50 -0.04388 0.00938 0.000001000.00000 132 D51 0.03405 0.01884 0.000001000.00000 133 D52 -0.09330 0.11349 0.000001000.00000 134 D53 0.04612 -0.02356 0.000001000.00000 135 D54 0.03188 0.01785 0.000001000.00000 136 D55 -0.09547 0.11249 0.000001000.00000 137 D56 0.04395 -0.02455 0.000001000.00000 138 D57 0.03680 0.00901 0.000001000.00000 139 D58 -0.09055 0.10365 0.000001000.00000 140 D59 0.04887 -0.03339 0.000001000.00000 141 D60 -0.05851 0.01903 0.000001000.00000 142 D61 -0.06854 -0.00636 0.000001000.00000 143 D62 -0.06674 -0.01373 0.000001000.00000 144 D63 -0.05634 0.01561 0.000001000.00000 145 D64 -0.06638 -0.00978 0.000001000.00000 146 D65 -0.06457 -0.01715 0.000001000.00000 147 D66 -0.06319 0.03084 0.000001000.00000 148 D67 -0.07323 0.00545 0.000001000.00000 149 D68 -0.07142 -0.00192 0.000001000.00000 150 D69 0.03718 -0.04442 0.000001000.00000 151 D70 0.04360 -0.03701 0.000001000.00000 152 D71 0.13833 -0.12709 0.000001000.00000 153 D72 0.14475 -0.11968 0.000001000.00000 154 D73 -0.00566 0.01280 0.000001000.00000 155 D74 0.00076 0.02021 0.000001000.00000 156 D75 0.08898 -0.04961 0.000001000.00000 157 D76 0.09320 -0.02594 0.000001000.00000 158 D77 0.08758 -0.03139 0.000001000.00000 159 D78 0.18183 -0.14318 0.000001000.00000 160 D79 0.18605 -0.11951 0.000001000.00000 161 D80 0.18043 -0.12496 0.000001000.00000 162 D81 0.03439 0.01490 0.000001000.00000 163 D82 0.03862 0.03857 0.000001000.00000 164 D83 0.03299 0.03312 0.000001000.00000 165 D84 -0.06095 0.04835 0.000001000.00000 166 D85 -0.06673 0.03062 0.000001000.00000 167 D86 -0.14812 0.14051 0.000001000.00000 168 D87 -0.15389 0.12278 0.000001000.00000 169 D88 0.00636 -0.02737 0.000001000.00000 170 D89 0.00058 -0.04510 0.000001000.00000 171 D90 -0.06781 0.00360 0.000001000.00000 172 D91 0.02312 0.00282 0.000001000.00000 173 D92 -0.05873 -0.02289 0.000001000.00000 174 D93 0.03221 -0.02367 0.000001000.00000 175 D94 -0.06210 -0.01527 0.000001000.00000 176 D95 0.02883 -0.01605 0.000001000.00000 177 D96 -0.01752 -0.00320 0.000001000.00000 178 D97 -0.01459 0.01803 0.000001000.00000 179 D98 -0.02121 -0.01394 0.000001000.00000 180 D99 -0.01828 0.00730 0.000001000.00000 RFO step: Lambda0=1.256318978D-04 Lambda=-2.48088700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06362710 RMS(Int)= 0.00312694 Iteration 2 RMS(Cart)= 0.00236010 RMS(Int)= 0.00179756 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00179752 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00179752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80969 0.00326 0.00000 0.00373 0.00383 2.81352 R2 2.65264 0.00448 0.00000 0.00161 0.00695 2.65959 R3 2.30122 0.00632 0.00000 0.00105 0.00105 2.30227 R4 4.43102 0.00162 0.00000 -0.03755 -0.04027 4.39075 R5 2.65724 0.00135 0.00000 0.00081 0.00029 2.65753 R6 4.04465 0.00101 0.00000 -0.00200 -0.00156 4.04309 R7 2.06294 0.00105 0.00000 0.00163 0.00163 2.06457 R8 2.80396 0.00413 0.00000 -0.00186 -0.00203 2.80194 R9 4.20236 -0.00027 0.00000 -0.01700 -0.01709 4.18527 R10 2.06183 0.00065 0.00000 -0.00024 -0.00024 2.06158 R11 2.66089 0.00566 0.00000 0.00016 -0.00030 2.66059 R12 2.30253 0.00637 0.00000 0.00099 0.00099 2.30352 R13 4.50410 0.00201 0.00000 0.23850 0.23731 4.74142 R14 2.81407 -0.00224 0.00000 -0.00240 -0.00190 2.81217 R15 2.88596 -0.00407 0.00000 -0.00264 -0.00251 2.88345 R16 2.13025 -0.00140 0.00000 0.00115 0.00115 2.13140 R17 2.12546 -0.00052 0.00000 -0.00178 -0.00178 2.12368 R18 2.64186 -0.00904 0.00000 -0.00429 -0.00396 2.63790 R19 2.08223 -0.00068 0.00000 -0.00043 -0.00043 2.08179 R20 2.82072 -0.00134 0.00000 -0.00330 -0.00360 2.81712 R21 2.64584 -0.00770 0.00000 -0.00428 -0.00386 2.64198 R22 2.08447 -0.00010 0.00000 -0.00102 -0.00102 2.08345 R23 2.12562 -0.00053 0.00000 -0.00049 -0.00049 2.12513 R24 2.12317 0.00201 0.00000 -0.00196 -0.00207 2.12110 R25 2.65361 -0.00577 0.00000 -0.00240 -0.00160 2.65201 R26 2.08075 -0.00178 0.00000 -0.00030 -0.00030 2.08046 R27 2.08033 -0.00147 0.00000 -0.00057 -0.00057 2.07976 A1 1.89966 -0.00063 0.00000 0.00420 0.00288 1.90254 A2 2.34883 0.00038 0.00000 0.00015 -0.00115 2.34768 A3 1.57304 -0.00027 0.00000 -0.00222 -0.00688 1.56616 A4 2.03438 0.00027 0.00000 -0.00445 -0.00180 2.03257 A5 1.79472 -0.00019 0.00000 -0.07313 -0.07133 1.72340 A6 1.87222 0.00061 0.00000 -0.00727 -0.00706 1.86516 A7 1.68783 -0.00019 0.00000 0.05906 0.05811 1.74595 A8 2.09926 0.00003 0.00000 -0.01436 -0.01456 2.08470 A9 1.84922 -0.00071 0.00000 0.01729 0.01477 1.86399 A10 2.19792 -0.00039 0.00000 -0.00379 -0.00465 2.19327 A11 1.62664 0.00035 0.00000 -0.01942 -0.01725 1.60940 A12 1.86076 0.00139 0.00000 0.00598 0.00742 1.86818 A13 1.88643 -0.00160 0.00000 0.00127 -0.00123 1.88520 A14 2.20535 -0.00075 0.00000 0.00521 0.00432 2.20966 A15 1.80774 -0.00064 0.00000 -0.04188 -0.04332 1.76442 A16 2.10572 -0.00024 0.00000 0.00252 0.00206 2.10778 A17 1.48702 0.00114 0.00000 0.00940 0.01172 1.49874 A18 1.90710 -0.00184 0.00000 -0.00078 -0.00115 1.90595 A19 2.35513 0.00074 0.00000 -0.00010 -0.00062 2.35452 A20 2.01848 0.00118 0.00000 0.00454 0.00405 2.02252 A21 1.88314 0.00045 0.00000 -0.00221 -0.00230 1.88085 A22 1.60425 -0.00015 0.00000 0.07436 0.06875 1.67300 A23 1.96849 0.00035 0.00000 0.00759 0.00713 1.97561 A24 1.87975 -0.00004 0.00000 -0.01376 -0.01277 1.86697 A25 1.91922 0.00007 0.00000 0.00449 0.00369 1.92291 A26 1.91601 -0.00074 0.00000 -0.00784 -0.00798 1.90803 A27 1.91728 0.00020 0.00000 0.00671 0.00704 1.92432 A28 1.85959 0.00013 0.00000 0.00205 0.00201 1.86161 A29 1.70619 0.00081 0.00000 0.02398 0.02139 1.72757 A30 1.63197 0.00021 0.00000 -0.01660 -0.01574 1.61624 A31 1.71606 -0.00105 0.00000 -0.01886 -0.01784 1.69821 A32 2.08300 -0.00077 0.00000 -0.00062 -0.00007 2.08293 A33 2.03174 0.00014 0.00000 -0.00392 -0.00403 2.02770 A34 2.10225 0.00064 0.00000 0.00926 0.00903 2.11128 A35 1.74828 0.00068 0.00000 -0.01331 -0.01621 1.73207 A36 1.60722 -0.00029 0.00000 0.02204 0.02299 1.63022 A37 1.71695 -0.00065 0.00000 -0.00048 0.00066 1.71761 A38 2.10225 -0.00065 0.00000 -0.00312 -0.00267 2.09958 A39 2.00742 0.00033 0.00000 0.00376 0.00372 2.01115 A40 2.10096 0.00043 0.00000 -0.00438 -0.00451 2.09646 A41 1.98820 -0.00116 0.00000 -0.00424 -0.00423 1.98397 A42 1.91358 -0.00015 0.00000 -0.00199 -0.00251 1.91107 A43 1.87867 0.00122 0.00000 0.02065 0.02203 1.90069 A44 1.87478 0.00035 0.00000 0.00943 0.01053 1.88531 A45 1.92934 0.00027 0.00000 -0.01319 -0.01636 1.91297 A46 1.87645 -0.00053 0.00000 -0.01155 -0.01023 1.86622 A47 1.94644 -0.00023 0.00000 0.02824 0.02652 1.97296 A48 2.22702 -0.00026 0.00000 -0.07190 -0.07422 2.15280 A49 2.05907 0.00141 0.00000 -0.00020 -0.00050 2.05857 A50 2.11057 -0.00059 0.00000 -0.00011 0.00000 2.11057 A51 2.10148 -0.00072 0.00000 -0.00172 -0.00171 2.09977 A52 2.05970 0.00121 0.00000 0.00162 0.00131 2.06101 A53 2.10719 -0.00053 0.00000 -0.00105 -0.00092 2.10627 A54 2.10343 -0.00066 0.00000 -0.00289 -0.00290 2.10052 D1 -0.05105 -0.00006 0.00000 -0.00971 -0.00971 -0.06076 D2 1.85219 -0.00075 0.00000 0.02898 0.02648 1.87868 D3 -2.72607 -0.00045 0.00000 0.03906 0.03777 -2.68830 D4 3.06139 0.00072 0.00000 -0.01444 -0.01287 3.04852 D5 -1.31856 0.00004 0.00000 0.02424 0.02332 -1.29523 D6 0.38637 0.00034 0.00000 0.03433 0.03460 0.42097 D7 -1.33163 0.00029 0.00000 -0.12214 -0.12208 -1.45372 D8 2.27654 -0.00009 0.00000 -0.07337 -0.07461 2.20193 D9 0.02126 -0.00029 0.00000 0.01573 0.01602 0.03728 D10 -3.09712 -0.00093 0.00000 0.01944 0.01854 -3.07857 D11 -0.28198 0.00003 0.00000 0.16168 0.16455 -0.11743 D12 2.09315 0.00029 0.00000 0.14357 0.14773 2.24088 D13 0.05792 0.00042 0.00000 0.00018 0.00001 0.05793 D14 1.99177 -0.00038 0.00000 -0.04430 -0.04649 1.94527 D15 -2.58917 -0.00045 0.00000 -0.02873 -0.03016 -2.61933 D16 -1.73064 0.00068 0.00000 -0.06923 -0.06782 -1.79846 D17 0.20320 -0.00012 0.00000 -0.11370 -0.11432 0.08888 D18 1.90545 -0.00019 0.00000 -0.09813 -0.09799 1.80746 D19 2.69914 0.00100 0.00000 -0.05585 -0.05474 2.64440 D20 -1.65020 0.00020 0.00000 -0.10032 -0.10124 -1.75145 D21 0.05205 0.00013 0.00000 -0.08475 -0.08492 -0.03287 D22 -1.01506 0.00008 0.00000 0.08385 0.08387 -0.93119 D23 -3.13476 0.00071 0.00000 0.08395 0.08393 -3.05083 D24 1.03449 0.00042 0.00000 0.08421 0.08381 1.11830 D25 0.90745 0.00050 0.00000 0.10062 0.10171 1.00916 D26 -1.21225 0.00114 0.00000 0.10072 0.10177 -1.11048 D27 2.95699 0.00084 0.00000 0.10098 0.10165 3.05864 D28 -3.12691 0.00002 0.00000 0.09373 0.09389 -3.03302 D29 1.03657 0.00065 0.00000 0.09383 0.09396 1.13053 D30 -1.07737 0.00036 0.00000 0.09409 0.09383 -0.98353 D31 -0.04695 -0.00054 0.00000 0.00928 0.00968 -0.03727 D32 3.01285 0.00084 0.00000 0.06972 0.06828 3.08114 D33 -2.03506 0.00097 0.00000 0.02364 0.02669 -2.00837 D34 1.02474 0.00235 0.00000 0.08408 0.08529 1.11003 D35 2.63429 0.00006 0.00000 0.03702 0.03837 2.67266 D36 -0.58909 0.00144 0.00000 0.09746 0.09697 -0.49212 D37 -1.24068 -0.00041 0.00000 0.10340 0.10237 -1.13831 D38 0.85822 -0.00103 0.00000 0.10316 0.10229 0.96051 D39 2.97833 -0.00050 0.00000 0.10612 0.10584 3.08416 D40 0.72888 0.00022 0.00000 0.09154 0.09099 0.81987 D41 2.82778 -0.00040 0.00000 0.09130 0.09090 2.91868 D42 -1.33530 0.00013 0.00000 0.09426 0.09445 -1.24085 D43 2.83021 0.00021 0.00000 0.09444 0.09388 2.92409 D44 -1.35407 -0.00041 0.00000 0.09421 0.09379 -1.26028 D45 0.76603 0.00012 0.00000 0.09717 0.09734 0.86337 D46 0.01498 0.00048 0.00000 -0.01564 -0.01604 -0.00106 D47 1.25208 -0.00012 0.00000 -0.08768 -0.09083 1.16125 D48 -3.06242 -0.00062 0.00000 -0.06289 -0.06198 -3.12440 D49 -1.82532 -0.00122 0.00000 -0.13494 -0.13677 -1.96209 D50 -0.62590 0.00040 0.00000 0.19033 0.18711 -0.43879 D51 1.03282 0.00115 0.00000 0.01670 0.01671 1.04953 D52 -0.68590 0.00060 0.00000 0.02212 0.02253 -0.66336 D53 2.83647 0.00043 0.00000 0.00709 0.00676 2.84324 D54 -3.13347 0.00043 0.00000 0.00221 0.00244 -3.13103 D55 1.43100 -0.00013 0.00000 0.00763 0.00826 1.43926 D56 -1.32981 -0.00030 0.00000 -0.00740 -0.00751 -1.33733 D57 -1.11374 0.00059 0.00000 -0.00064 -0.00034 -1.11409 D58 -2.83245 0.00004 0.00000 0.00477 0.00547 -2.82698 D59 0.68992 -0.00013 0.00000 -0.01026 -0.01030 0.67962 D60 0.16517 0.00014 0.00000 -0.03366 -0.03378 0.13138 D61 2.26642 -0.00030 0.00000 -0.02585 -0.02493 2.24149 D62 -1.98061 -0.00033 0.00000 -0.02910 -0.02612 -2.00673 D63 -1.93101 0.00046 0.00000 -0.01576 -0.01673 -1.94774 D64 0.17024 0.00003 0.00000 -0.00794 -0.00788 0.16236 D65 2.20641 0.00000 0.00000 -0.01120 -0.00907 2.19734 D66 2.31281 0.00063 0.00000 -0.01758 -0.01858 2.29423 D67 -1.86913 0.00019 0.00000 -0.00976 -0.00973 -1.87885 D68 0.16703 0.00016 0.00000 -0.01302 -0.01091 0.15612 D69 -1.16572 -0.00136 0.00000 -0.02015 -0.01812 -1.18383 D70 1.81028 -0.00077 0.00000 -0.03413 -0.03268 1.77760 D71 0.59581 -0.00043 0.00000 -0.00215 -0.00252 0.59329 D72 -2.71138 0.00016 0.00000 -0.01613 -0.01708 -2.72847 D73 -2.94219 -0.00037 0.00000 0.01047 0.01101 -2.93118 D74 0.03380 0.00021 0.00000 -0.00350 -0.00355 0.03025 D75 -1.27523 -0.00082 0.00000 0.01288 0.01306 -1.26216 D76 2.88508 -0.00014 0.00000 0.01139 0.01146 2.89654 D77 0.84263 0.00015 0.00000 0.02692 0.02653 0.86916 D78 0.44449 -0.00092 0.00000 0.03002 0.02964 0.47413 D79 -1.67839 -0.00024 0.00000 0.02853 0.02804 -1.65036 D80 2.56235 0.00005 0.00000 0.04406 0.04310 2.60545 D81 -3.09559 -0.00053 0.00000 0.01930 0.01975 -3.07584 D82 1.06471 0.00015 0.00000 0.01782 0.01815 1.08286 D83 -0.97773 0.00044 0.00000 0.03335 0.03322 -0.94452 D84 1.21508 0.00066 0.00000 -0.01270 -0.01503 1.20006 D85 -1.75572 0.00060 0.00000 0.00285 0.00111 -1.75461 D86 -0.58406 0.00016 0.00000 -0.01004 -0.00959 -0.59364 D87 2.72833 0.00009 0.00000 0.00552 0.00655 2.73487 D88 2.97733 -0.00021 0.00000 -0.00061 -0.00110 2.97623 D89 0.00653 -0.00027 0.00000 0.01495 0.01503 0.02156 D90 1.72177 -0.00026 0.00000 -0.10666 -0.11299 1.60877 D91 1.10209 -0.00124 0.00000 -0.13712 -0.13041 0.97167 D92 -0.45972 0.00018 0.00000 -0.10682 -0.11184 -0.57156 D93 -1.07940 -0.00080 0.00000 -0.13728 -0.12925 -1.20866 D94 -2.50113 -0.00008 0.00000 -0.10423 -0.10985 -2.61098 D95 -3.12081 -0.00106 0.00000 -0.13469 -0.12727 3.03511 D96 0.05369 0.00017 0.00000 -0.00596 -0.00601 0.04767 D97 3.02487 0.00024 0.00000 -0.02129 -0.02189 3.00298 D98 -2.92321 -0.00043 0.00000 0.00779 0.00829 -2.91492 D99 0.04798 -0.00036 0.00000 -0.00755 -0.00759 0.04039 Item Value Threshold Converged? Maximum Force 0.009036 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.267409 0.001800 NO RMS Displacement 0.064247 0.001200 NO Predicted change in Energy=-1.776340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926259 5.371414 0.551031 2 6 0 -2.977883 3.924233 0.896971 3 6 0 -4.230994 3.447678 0.472358 4 6 0 -4.917257 4.573875 -0.205275 5 8 0 -4.101686 5.719675 -0.140229 6 8 0 -5.975506 4.706800 -0.795470 7 8 0 -2.131712 6.271368 0.758518 8 6 0 -3.357117 3.039418 -2.214375 9 6 0 -3.898652 2.066685 -1.226913 10 6 0 -1.527529 3.160277 -0.477928 11 6 0 -2.077323 3.724124 -1.743694 12 1 0 -3.146053 2.464224 -3.161338 13 1 0 -4.137277 3.806672 -2.470510 14 1 0 -1.287268 3.630148 -2.538451 15 1 0 -2.278964 4.820344 -1.611357 16 6 0 -3.015121 1.273891 -0.492452 17 6 0 -1.777820 1.829126 -0.131506 18 1 0 -0.639334 3.677968 -0.079621 19 1 0 -4.948325 1.763790 -1.368500 20 1 0 -1.106161 1.291701 0.554995 21 1 0 -3.340166 0.314142 -0.062016 22 1 0 -2.415794 3.557754 1.759151 23 1 0 -4.803024 2.633564 0.919745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488850 0.000000 3 C 2.325787 1.406302 0.000000 4 C 2.274234 2.323392 1.482721 0.000000 5 O 1.407393 2.358459 2.356683 1.407922 0.000000 6 O 3.398924 3.530228 2.497218 1.218971 2.228555 7 O 1.218307 2.498844 3.530170 3.401418 2.234482 8 C 3.642982 3.256869 2.854623 2.970703 3.469906 9 C 3.876579 2.968026 2.214749 2.892628 3.816601 10 C 2.811464 2.139510 2.879994 3.682777 3.645661 11 C 2.949580 2.797171 3.102516 3.339766 3.263644 12 H 4.720355 4.316223 3.917656 4.040557 4.542939 13 H 3.611744 3.563417 2.966164 2.515603 3.015138 14 H 3.906815 3.840155 4.214711 4.417143 4.247181 15 H 2.323487 2.753763 3.168043 2.999733 2.509049 16 C 4.229237 2.992690 2.671059 3.819749 4.590172 17 C 3.785839 2.624384 3.000404 4.170749 4.531755 18 H 2.914706 2.546212 3.641118 4.372535 4.019966 19 H 4.559419 3.698988 2.595920 3.041485 4.227821 20 H 4.467307 3.248156 3.797321 5.086760 5.391054 21 H 5.111081 3.752820 3.301239 4.544563 5.459470 22 H 2.238189 1.092522 2.227757 3.338979 3.335233 23 H 3.339764 2.235506 1.090943 2.245779 3.337589 6 7 8 9 10 6 O 0.000000 7 O 4.431422 0.000000 8 C 3.413124 4.559080 0.000000 9 C 3.386690 4.974271 1.488137 0.000000 10 C 4.719858 3.401870 2.525321 2.716458 0.000000 11 C 4.130450 3.571061 1.525856 2.516229 1.490758 12 H 4.316513 5.557742 1.127889 2.113397 3.210108 13 H 2.644820 4.530303 1.123803 2.151983 3.346490 14 H 5.116321 4.308031 2.176755 3.314193 2.127030 15 H 3.787213 2.782707 2.167428 3.217736 2.145958 16 C 4.543188 5.226864 2.489792 1.395916 2.402414 17 C 5.132487 4.544326 2.880509 2.398808 1.398077 18 H 5.481393 3.107313 3.514437 3.812567 1.102517 19 H 3.169349 5.725013 2.207867 1.101638 3.800676 20 H 6.098949 5.088247 3.973755 3.402029 2.176249 21 H 5.174786 6.133692 3.472761 2.177222 3.399871 22 H 4.529674 2.906144 4.116269 3.652222 2.439575 23 H 2.935129 4.516141 3.475353 2.397369 3.599970 11 12 13 14 15 11 C 0.000000 12 H 2.176981 0.000000 13 H 2.185976 1.806083 0.000000 14 H 1.124570 2.280888 2.856280 0.000000 15 H 1.122440 2.950523 2.284514 1.805418 0.000000 16 C 2.906666 2.925233 3.403957 3.567006 3.790937 17 C 2.505967 3.384567 3.866351 3.045933 3.374684 18 H 2.199791 4.153768 4.238930 2.543216 2.517861 19 H 3.496618 2.636866 2.458779 4.272636 4.065340 20 H 3.484796 4.398534 4.966531 3.882079 4.303472 21 H 4.006344 3.777080 4.316711 4.619850 4.881850 22 H 3.523090 5.093162 4.573346 4.443894 3.601830 23 H 3.963922 4.407887 3.648730 5.031187 4.190389 16 17 18 19 20 16 C 0.000000 17 C 1.403382 0.000000 18 H 3.405052 2.171880 0.000000 19 H 2.178242 3.403898 4.888015 0.000000 20 H 2.177520 1.100561 2.512953 4.322606 0.000000 21 H 1.100931 2.177368 4.313946 2.528745 2.515374 22 H 3.262658 2.640029 2.559560 4.406157 2.880994 23 H 2.653226 3.302137 4.407475 2.452281 3.949739 21 22 23 21 H 0.000000 22 H 3.833032 0.000000 23 H 2.912649 2.693993 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548904 -1.049341 -0.194429 2 6 0 -0.355125 -0.763459 -1.036947 3 6 0 -0.244860 0.635619 -1.126986 4 6 0 -1.315695 1.211351 -0.278277 5 8 0 -2.083981 0.166684 0.270042 6 8 0 -1.643297 2.339738 0.046237 7 8 0 -2.140804 -2.062827 0.132333 8 6 0 1.136372 0.858661 1.361251 9 6 0 1.564002 1.253495 -0.008344 10 6 0 1.197019 -1.422588 0.279830 11 6 0 0.835620 -0.631652 1.490684 12 1 0 1.978238 1.131587 2.060471 13 1 0 0.244664 1.464521 1.678619 14 1 0 1.403125 -1.054549 2.364614 15 1 0 -0.256163 -0.764122 1.715037 16 6 0 2.387441 0.397210 -0.741356 17 6 0 2.217760 -0.985240 -0.569542 18 1 0 0.931018 -2.491772 0.320243 19 1 0 1.512861 2.328765 -0.242409 20 1 0 2.750974 -1.695937 -1.219024 21 1 0 3.025674 0.782173 -1.551609 22 1 0 -0.060192 -1.476746 -1.810149 23 1 0 0.172666 1.202977 -1.960012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284146 0.8724346 0.6701922 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2931162981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 -0.029231 -0.002109 -0.021412 Ang= -4.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491985736921E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863280 -0.000678414 0.000999107 2 6 -0.000782885 -0.000400570 0.004605379 3 6 -0.000887091 -0.004075512 0.000043975 4 6 -0.000059279 -0.001349669 -0.002482362 5 8 0.000533061 0.003101697 0.000085081 6 8 -0.004768800 0.000677210 -0.001301435 7 8 0.003132203 0.003228557 -0.000441515 8 6 0.002143874 -0.000518434 0.000656488 9 6 0.004622558 -0.002745386 0.002736072 10 6 0.001644501 -0.005935640 -0.001227872 11 6 -0.003772172 -0.001939795 -0.000608875 12 1 -0.000119115 0.001106885 0.000556709 13 1 0.000589755 0.000299962 0.000418908 14 1 -0.000299094 -0.000335690 0.000015879 15 1 0.001861799 0.001751423 -0.002166370 16 6 0.000587697 0.005885781 -0.000001966 17 6 -0.004832609 0.002341099 -0.001650062 18 1 -0.000227013 0.000206901 0.000912391 19 1 0.000426130 -0.000401906 0.000137016 20 1 -0.000591475 0.000356657 -0.000865392 21 1 0.000741344 0.000901859 -0.001118120 22 1 0.001337206 -0.001290359 -0.000225764 23 1 -0.000417316 -0.000186659 0.000922727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935640 RMS 0.002064647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005790495 RMS 0.001136555 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 8 9 10 19 20 21 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 --- -0.06893 0.00115 0.00360 0.00679 0.01364 Eigenvalues --- 0.01499 0.01851 0.02001 0.02147 0.02273 Eigenvalues --- 0.02505 0.02819 0.03206 0.03358 0.03706 Eigenvalues --- 0.03889 0.04187 0.04573 0.04959 0.05318 Eigenvalues --- 0.05390 0.06546 0.06790 0.07092 0.07158 Eigenvalues --- 0.07587 0.07911 0.08640 0.08731 0.09925 Eigenvalues --- 0.10703 0.11322 0.12552 0.13908 0.15596 Eigenvalues --- 0.15827 0.17029 0.18113 0.19410 0.24474 Eigenvalues --- 0.24999 0.27038 0.27246 0.29649 0.30843 Eigenvalues --- 0.31313 0.31380 0.31476 0.32113 0.32576 Eigenvalues --- 0.32682 0.33049 0.33066 0.33439 0.34080 Eigenvalues --- 0.34211 0.37407 0.37735 0.43402 0.53247 Eigenvalues --- 0.58862 0.96340 1.011601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 R5 D35 1 0.51540 0.50404 -0.17320 -0.14721 0.14461 D78 D19 D86 D36 D6 1 -0.14177 0.14040 0.13779 0.13769 -0.13488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00015 -0.00590 0.00164 -0.06893 2 R2 -0.02661 -0.01402 0.00118 0.00115 3 R3 0.00092 -0.00540 0.00110 0.00360 4 R4 0.23394 0.08643 0.00144 0.00679 5 R5 0.05386 -0.14721 -0.00064 0.01364 6 R6 -0.23654 0.51540 0.00036 0.01499 7 R7 0.00922 -0.01175 -0.00068 0.01851 8 R8 0.00483 0.00285 -0.00002 0.02001 9 R9 -0.33332 0.50404 0.00072 0.02147 10 R10 0.00934 -0.00954 -0.00023 0.02273 11 R11 -0.00375 -0.00515 0.00044 0.02505 12 R12 0.00088 -0.00815 0.00050 0.02819 13 R13 0.38944 0.03571 -0.00023 0.03206 14 R14 0.01738 -0.01540 0.00063 0.03358 15 R15 0.00330 -0.01344 -0.00044 0.03706 16 R16 -0.00223 -0.00168 -0.00033 0.03889 17 R17 -0.00086 -0.00108 0.00012 0.04187 18 R18 0.04934 -0.12208 -0.00039 0.04573 19 R19 0.00538 -0.00460 0.00009 0.04959 20 R20 0.01444 -0.02950 -0.00022 0.05318 21 R21 0.04443 -0.12735 -0.00002 0.05390 22 R22 0.00531 -0.00525 0.00019 0.06546 23 R23 -0.00137 -0.00244 0.00047 0.06790 24 R24 0.00539 0.00746 0.00024 0.07092 25 R25 -0.02733 0.08559 0.00062 0.07158 26 R26 -0.00211 -0.00185 -0.00023 0.07587 27 R27 -0.00208 -0.00120 0.00104 0.07911 28 A1 0.01129 -0.00789 -0.00053 0.08640 29 A2 0.00254 0.00448 -0.00075 0.08731 30 A3 -0.03744 0.04116 0.00039 0.09925 31 A4 -0.01390 0.00303 -0.00043 0.10703 32 A5 -0.02516 -0.01992 -0.00086 0.11322 33 A6 -0.01431 0.02316 -0.00064 0.12552 34 A7 0.06174 -0.06329 -0.00058 0.13908 35 A8 -0.02338 0.02397 0.00015 0.15596 36 A9 0.02271 -0.02468 0.00019 0.15827 37 A10 -0.04755 0.03738 0.00073 0.17029 38 A11 0.06863 -0.06429 0.00068 0.18113 39 A12 -0.00807 0.01583 0.00079 0.19410 40 A13 -0.00756 -0.00075 0.00172 0.24474 41 A14 -0.04096 0.02940 0.00022 0.24999 42 A15 0.06375 -0.05464 0.00066 0.27038 43 A16 -0.02280 0.02216 -0.00029 0.27246 44 A17 0.09279 -0.08479 0.00088 0.29649 45 A18 -0.00105 -0.01032 0.00206 0.30843 46 A19 -0.00004 0.00913 -0.00067 0.31313 47 A20 0.00116 0.00107 -0.00032 0.31380 48 A21 0.01241 -0.01892 0.00016 0.31476 49 A22 -0.00101 -0.00884 -0.00028 0.32113 50 A23 -0.01255 0.02020 -0.00065 0.32576 51 A24 0.00430 -0.00178 -0.00035 0.32682 52 A25 -0.00015 -0.00142 -0.00029 0.33049 53 A26 0.00209 -0.00929 -0.00072 0.33066 54 A27 0.00464 -0.00372 -0.00326 0.33439 55 A28 0.00254 -0.00556 0.00030 0.34080 56 A29 0.04553 -0.04527 0.00032 0.34211 57 A30 0.09127 -0.06554 0.00127 0.37407 58 A31 -0.00477 -0.01626 -0.00030 0.37735 59 A32 -0.04059 0.03104 -0.00186 0.43402 60 A33 -0.00089 0.00330 0.00807 0.53247 61 A34 -0.00808 0.01317 -0.00778 0.58862 62 A35 0.04599 -0.04991 0.00143 0.96340 63 A36 0.06271 -0.05942 0.00788 1.01160 64 A37 0.03146 -0.03479 0.000001000.00000 65 A38 -0.04012 0.03407 0.000001000.00000 66 A39 -0.00552 0.01404 0.000001000.00000 67 A40 -0.01256 0.01152 0.000001000.00000 68 A41 -0.01515 0.01436 0.000001000.00000 69 A42 0.00420 -0.01429 0.000001000.00000 70 A43 0.00727 -0.01092 0.000001000.00000 71 A44 -0.00086 -0.01940 0.000001000.00000 72 A45 0.00620 0.02541 0.000001000.00000 73 A46 -0.00096 0.00434 0.000001000.00000 74 A47 -0.10220 0.05167 0.000001000.00000 75 A48 -0.13558 0.06108 0.000001000.00000 76 A49 -0.01511 0.01514 0.000001000.00000 77 A50 -0.00606 0.00996 0.000001000.00000 78 A51 0.02261 -0.02362 0.000001000.00000 79 A52 -0.01961 0.02445 0.000001000.00000 80 A53 -0.00359 0.00621 0.000001000.00000 81 A54 0.02475 -0.02759 0.000001000.00000 82 D1 0.00529 0.03263 0.000001000.00000 83 D2 0.04992 -0.01203 0.000001000.00000 84 D3 0.16145 -0.11922 0.000001000.00000 85 D4 0.00228 0.01698 0.000001000.00000 86 D5 0.04691 -0.02768 0.000001000.00000 87 D6 0.15845 -0.13488 0.000001000.00000 88 D7 -0.07044 0.03101 0.000001000.00000 89 D8 0.08572 -0.12085 0.000001000.00000 90 D9 -0.00539 -0.03530 0.000001000.00000 91 D10 -0.00324 -0.02291 0.000001000.00000 92 D11 0.09678 -0.05293 0.000001000.00000 93 D12 0.08767 -0.04251 0.000001000.00000 94 D13 -0.00277 -0.01814 0.000001000.00000 95 D14 0.06280 -0.07351 0.000001000.00000 96 D15 0.16133 -0.17320 0.000001000.00000 97 D16 -0.07535 0.05339 0.000001000.00000 98 D17 -0.00977 -0.00198 0.000001000.00000 99 D18 0.08875 -0.10167 0.000001000.00000 100 D19 -0.16130 0.14040 0.000001000.00000 101 D20 -0.09573 0.08502 0.000001000.00000 102 D21 0.00280 -0.01467 0.000001000.00000 103 D22 -0.01365 0.01177 0.000001000.00000 104 D23 0.00554 -0.00129 0.000001000.00000 105 D24 0.00032 0.00485 0.000001000.00000 106 D25 0.00196 0.00458 0.000001000.00000 107 D26 0.02115 -0.00848 0.000001000.00000 108 D27 0.01592 -0.00234 0.000001000.00000 109 D28 -0.01447 0.01123 0.000001000.00000 110 D29 0.00472 -0.00183 0.000001000.00000 111 D30 -0.00051 0.00431 0.000001000.00000 112 D31 -0.00124 -0.00198 0.000001000.00000 113 D32 0.00267 -0.00890 0.000001000.00000 114 D33 -0.01665 0.01614 0.000001000.00000 115 D34 -0.01274 0.00922 0.000001000.00000 116 D35 -0.15993 0.14461 0.000001000.00000 117 D36 -0.15602 0.13769 0.000001000.00000 118 D37 0.00988 -0.00735 0.000001000.00000 119 D38 -0.00591 0.00410 0.000001000.00000 120 D39 0.00154 0.00363 0.000001000.00000 121 D40 0.02583 -0.01366 0.000001000.00000 122 D41 0.01004 -0.00220 0.000001000.00000 123 D42 0.01749 -0.00268 0.000001000.00000 124 D43 0.02180 -0.00851 0.000001000.00000 125 D44 0.00601 0.00295 0.000001000.00000 126 D45 0.01346 0.00248 0.000001000.00000 127 D46 0.00475 0.02207 0.000001000.00000 128 D47 -0.03036 0.04352 0.000001000.00000 129 D48 0.00168 0.02736 0.000001000.00000 130 D49 -0.03343 0.04881 0.000001000.00000 131 D50 -0.04706 0.01392 0.000001000.00000 132 D51 0.03215 0.01850 0.000001000.00000 133 D52 -0.09196 0.11459 0.000001000.00000 134 D53 0.05101 -0.02369 0.000001000.00000 135 D54 0.03006 0.01798 0.000001000.00000 136 D55 -0.09406 0.11407 0.000001000.00000 137 D56 0.04892 -0.02422 0.000001000.00000 138 D57 0.03536 0.00969 0.000001000.00000 139 D58 -0.08875 0.10578 0.000001000.00000 140 D59 0.05422 -0.03251 0.000001000.00000 141 D60 -0.05797 0.01839 0.000001000.00000 142 D61 -0.06627 -0.00715 0.000001000.00000 143 D62 -0.06094 -0.01615 0.000001000.00000 144 D63 -0.05680 0.01407 0.000001000.00000 145 D64 -0.06510 -0.01147 0.000001000.00000 146 D65 -0.05977 -0.02046 0.000001000.00000 147 D66 -0.06382 0.02849 0.000001000.00000 148 D67 -0.07212 0.00295 0.000001000.00000 149 D68 -0.06679 -0.00605 0.000001000.00000 150 D69 0.03767 -0.04345 0.000001000.00000 151 D70 0.04894 -0.03667 0.000001000.00000 152 D71 0.13706 -0.12908 0.000001000.00000 153 D72 0.14834 -0.12230 0.000001000.00000 154 D73 -0.01185 0.01414 0.000001000.00000 155 D74 -0.00058 0.02092 0.000001000.00000 156 D75 0.08618 -0.04922 0.000001000.00000 157 D76 0.09136 -0.02652 0.000001000.00000 158 D77 0.08965 -0.03454 0.000001000.00000 159 D78 0.17862 -0.14177 0.000001000.00000 160 D79 0.18379 -0.11906 0.000001000.00000 161 D80 0.18208 -0.12709 0.000001000.00000 162 D81 0.02766 0.01274 0.000001000.00000 163 D82 0.03284 0.03545 0.000001000.00000 164 D83 0.03113 0.02742 0.000001000.00000 165 D84 -0.06055 0.04937 0.000001000.00000 166 D85 -0.07252 0.03390 0.000001000.00000 167 D86 -0.14521 0.13779 0.000001000.00000 168 D87 -0.15717 0.12232 0.000001000.00000 169 D88 0.01192 -0.02520 0.000001000.00000 170 D89 -0.00004 -0.04067 0.000001000.00000 171 D90 -0.06662 0.00804 0.000001000.00000 172 D91 0.02668 0.00321 0.000001000.00000 173 D92 -0.05666 -0.01952 0.000001000.00000 174 D93 0.03664 -0.02436 0.000001000.00000 175 D94 -0.05834 -0.01224 0.000001000.00000 176 D95 0.03496 -0.01707 0.000001000.00000 177 D96 -0.01878 0.00056 0.000001000.00000 178 D97 -0.00999 0.01971 0.000001000.00000 179 D98 -0.02693 -0.00976 0.000001000.00000 180 D99 -0.01814 0.00940 0.000001000.00000 RFO step: Lambda0=3.922504790D-05 Lambda=-1.54885913D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03569583 RMS(Int)= 0.00132381 Iteration 2 RMS(Cart)= 0.00136338 RMS(Int)= 0.00046858 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00046857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81352 0.00302 0.00000 0.00150 0.00147 2.81498 R2 2.65959 0.00232 0.00000 0.00122 0.00104 2.66063 R3 2.30227 0.00435 0.00000 0.00306 0.00306 2.30533 R4 4.39075 0.00098 0.00000 0.06763 0.06756 4.45832 R5 2.65753 0.00168 0.00000 0.00989 0.00965 2.66718 R6 4.04309 0.00061 0.00000 0.03876 0.03899 4.08208 R7 2.06457 0.00094 0.00000 0.00091 0.00091 2.06548 R8 2.80194 0.00364 0.00000 0.00973 0.00948 2.81141 R9 4.18527 -0.00071 0.00000 -0.07257 -0.07314 4.11213 R10 2.06158 0.00074 0.00000 0.00383 0.00383 2.06542 R11 2.66059 0.00427 0.00000 0.00430 0.00374 2.66433 R12 2.30352 0.00484 0.00000 0.00294 0.00294 2.30646 R13 4.74142 0.00097 0.00000 0.17683 0.17713 4.91854 R14 2.81217 -0.00038 0.00000 0.00289 0.00316 2.81533 R15 2.88345 -0.00353 0.00000 -0.01014 -0.00969 2.87376 R16 2.13140 -0.00105 0.00000 -0.00240 -0.00240 2.12900 R17 2.12368 -0.00030 0.00000 -0.00039 -0.00039 2.12329 R18 2.63790 -0.00579 0.00000 -0.00297 -0.00290 2.63500 R19 2.08179 -0.00031 0.00000 0.00046 0.00046 2.08225 R20 2.81712 0.00017 0.00000 0.00106 0.00081 2.81793 R21 2.64198 -0.00468 0.00000 -0.00490 -0.00477 2.63721 R22 2.08345 0.00024 0.00000 -0.00003 -0.00003 2.08342 R23 2.12513 -0.00019 0.00000 0.00164 0.00164 2.12677 R24 2.12110 0.00165 0.00000 0.00219 0.00273 2.12383 R25 2.65201 -0.00493 0.00000 -0.01525 -0.01504 2.63697 R26 2.08046 -0.00144 0.00000 -0.00316 -0.00316 2.07730 R27 2.07976 -0.00107 0.00000 -0.00200 -0.00200 2.07775 A1 1.90254 -0.00043 0.00000 0.00028 0.00022 1.90276 A2 2.34768 0.00045 0.00000 0.00385 0.00398 2.35166 A3 1.56616 0.00031 0.00000 0.02973 0.02879 1.59495 A4 2.03257 0.00000 0.00000 -0.00375 -0.00391 2.02866 A5 1.72340 -0.00050 0.00000 -0.07668 -0.07622 1.64717 A6 1.86516 0.00045 0.00000 0.00263 0.00218 1.86733 A7 1.74595 -0.00055 0.00000 -0.01192 -0.01210 1.73384 A8 2.08470 0.00036 0.00000 0.01640 0.01640 2.10110 A9 1.86399 -0.00061 0.00000 0.00162 0.00139 1.86539 A10 2.19327 -0.00026 0.00000 0.00452 0.00406 2.19733 A11 1.60940 0.00012 0.00000 -0.02969 -0.02921 1.58019 A12 1.86818 0.00063 0.00000 -0.00317 -0.00300 1.86518 A13 1.88520 -0.00114 0.00000 -0.00177 -0.00202 1.88318 A14 2.20966 -0.00063 0.00000 -0.01215 -0.01263 2.19704 A15 1.76442 -0.00022 0.00000 -0.00826 -0.00898 1.75544 A16 2.10778 0.00007 0.00000 -0.00350 -0.00395 2.10382 A17 1.49874 0.00105 0.00000 0.04587 0.04650 1.54524 A18 1.90595 -0.00137 0.00000 -0.00079 -0.00104 1.90491 A19 2.35452 0.00052 0.00000 0.00042 0.00051 2.35502 A20 2.02252 0.00086 0.00000 0.00060 0.00070 2.02322 A21 1.88085 0.00075 0.00000 0.00286 0.00298 1.88383 A22 1.67300 0.00030 0.00000 0.04761 0.04639 1.71939 A23 1.97561 0.00014 0.00000 0.00350 0.00312 1.97873 A24 1.86697 0.00033 0.00000 0.00692 0.00734 1.87431 A25 1.92291 0.00022 0.00000 0.00298 0.00279 1.92570 A26 1.90803 -0.00067 0.00000 -0.00301 -0.00335 1.90468 A27 1.92432 -0.00007 0.00000 -0.00412 -0.00360 1.92072 A28 1.86161 0.00005 0.00000 -0.00663 -0.00672 1.85489 A29 1.72757 0.00074 0.00000 0.00514 0.00428 1.73186 A30 1.61624 0.00005 0.00000 0.01233 0.01294 1.62918 A31 1.69821 -0.00065 0.00000 -0.00745 -0.00756 1.69066 A32 2.08293 -0.00048 0.00000 0.00180 0.00162 2.08455 A33 2.02770 0.00014 0.00000 0.00047 0.00071 2.02841 A34 2.11128 0.00029 0.00000 -0.00610 -0.00611 2.10517 A35 1.73207 0.00056 0.00000 0.00247 0.00140 1.73347 A36 1.63022 -0.00049 0.00000 -0.01021 -0.00979 1.62043 A37 1.71761 -0.00048 0.00000 -0.01744 -0.01694 1.70068 A38 2.09958 -0.00041 0.00000 -0.00401 -0.00398 2.09560 A39 2.01115 0.00013 0.00000 0.00921 0.00909 2.02024 A40 2.09646 0.00045 0.00000 0.00510 0.00491 2.10136 A41 1.98397 -0.00078 0.00000 -0.00080 -0.00145 1.98252 A42 1.91107 -0.00025 0.00000 -0.00525 -0.00578 1.90529 A43 1.90069 0.00084 0.00000 0.01204 0.01405 1.91474 A44 1.88531 0.00020 0.00000 -0.00460 -0.00382 1.88149 A45 1.91297 0.00030 0.00000 0.00459 0.00304 1.91601 A46 1.86622 -0.00030 0.00000 -0.00658 -0.00676 1.85946 A47 1.97296 -0.00042 0.00000 -0.04863 -0.05015 1.92281 A48 2.15280 -0.00052 0.00000 -0.09584 -0.09507 2.05773 A49 2.05857 0.00109 0.00000 0.00192 0.00174 2.06031 A50 2.11057 -0.00046 0.00000 -0.00168 -0.00168 2.10889 A51 2.09977 -0.00051 0.00000 0.00256 0.00260 2.10238 A52 2.06101 0.00089 0.00000 0.00174 0.00166 2.06266 A53 2.10627 -0.00029 0.00000 0.00007 0.00008 2.10635 A54 2.10052 -0.00052 0.00000 0.00066 0.00067 2.10119 D1 -0.06076 0.00034 0.00000 0.02247 0.02236 -0.03840 D2 1.87868 -0.00040 0.00000 0.02036 0.01979 1.89846 D3 -2.68830 -0.00050 0.00000 -0.01742 -0.01793 -2.70623 D4 3.04852 0.00085 0.00000 0.03773 0.03808 3.08659 D5 -1.29523 0.00011 0.00000 0.03561 0.03550 -1.25973 D6 0.42097 0.00002 0.00000 -0.00217 -0.00222 0.41876 D7 -1.45372 0.00055 0.00000 -0.04029 -0.04030 -1.49402 D8 2.20193 -0.00029 0.00000 -0.08019 -0.08060 2.12133 D9 0.03728 -0.00032 0.00000 -0.00640 -0.00625 0.03103 D10 -3.07857 -0.00074 0.00000 -0.01870 -0.01884 -3.09741 D11 -0.11743 -0.00005 0.00000 0.09047 0.09001 -0.02742 D12 2.24088 0.00041 0.00000 0.08941 0.08917 2.33004 D13 0.05793 -0.00019 0.00000 -0.02849 -0.02840 0.02953 D14 1.94527 -0.00065 0.00000 -0.04003 -0.04075 1.90453 D15 -2.61933 -0.00045 0.00000 0.01380 0.01331 -2.60602 D16 -1.79846 0.00048 0.00000 -0.01686 -0.01628 -1.81474 D17 0.08888 0.00003 0.00000 -0.02840 -0.02863 0.06025 D18 1.80746 0.00023 0.00000 0.02543 0.02543 1.83289 D19 2.64440 0.00096 0.00000 0.01906 0.01939 2.66379 D20 -1.75145 0.00051 0.00000 0.00752 0.00704 -1.74441 D21 -0.03287 0.00071 0.00000 0.06135 0.06110 0.02823 D22 -0.93119 0.00028 0.00000 0.02077 0.02154 -0.90965 D23 -3.05083 0.00072 0.00000 0.02678 0.02759 -3.02324 D24 1.11830 0.00043 0.00000 0.02646 0.02700 1.14530 D25 1.00916 0.00037 0.00000 0.01945 0.01960 1.02876 D26 -1.11048 0.00080 0.00000 0.02547 0.02565 -1.08483 D27 3.05864 0.00052 0.00000 0.02515 0.02506 3.08370 D28 -3.03302 -0.00004 0.00000 0.01247 0.01255 -3.02047 D29 1.13053 0.00040 0.00000 0.01849 0.01860 1.14913 D30 -0.98353 0.00011 0.00000 0.01817 0.01801 -0.96552 D31 -0.03727 0.00004 0.00000 0.02574 0.02569 -0.01158 D32 3.08114 0.00025 0.00000 0.03913 0.03870 3.11984 D33 -2.00837 0.00117 0.00000 0.03221 0.03260 -1.97577 D34 1.11003 0.00138 0.00000 0.04559 0.04562 1.15565 D35 2.67266 0.00004 0.00000 -0.01635 -0.01614 2.65652 D36 -0.49212 0.00026 0.00000 -0.00297 -0.00313 -0.49525 D37 -1.13831 -0.00035 0.00000 0.01606 0.01631 -1.12199 D38 0.96051 -0.00072 0.00000 0.02123 0.02143 0.98195 D39 3.08416 -0.00050 0.00000 0.01623 0.01648 3.10065 D40 0.81987 -0.00014 0.00000 0.00838 0.00849 0.82835 D41 2.91868 -0.00051 0.00000 0.01354 0.01361 2.93229 D42 -1.24085 -0.00029 0.00000 0.00855 0.00866 -1.23219 D43 2.92409 0.00013 0.00000 0.01304 0.01295 2.93704 D44 -1.26028 -0.00025 0.00000 0.01820 0.01807 -1.24221 D45 0.86337 -0.00003 0.00000 0.01321 0.01312 0.87649 D46 -0.00106 0.00016 0.00000 -0.01137 -0.01149 -0.01255 D47 1.16125 0.00015 0.00000 -0.02893 -0.03011 1.13114 D48 -3.12440 -0.00001 0.00000 -0.02191 -0.02174 3.13705 D49 -1.96209 -0.00002 0.00000 -0.03947 -0.04035 -2.00244 D50 -0.43879 -0.00035 0.00000 0.05715 0.05657 -0.38222 D51 1.04953 0.00090 0.00000 0.05670 0.05747 1.10700 D52 -0.66336 0.00052 0.00000 0.03878 0.03933 -0.62404 D53 2.84324 0.00059 0.00000 0.05106 0.05130 2.89454 D54 -3.13103 0.00037 0.00000 0.05975 0.06020 -3.07083 D55 1.43926 0.00000 0.00000 0.04183 0.04206 1.48132 D56 -1.33733 0.00006 0.00000 0.05411 0.05404 -1.28329 D57 -1.11409 0.00072 0.00000 0.05726 0.05777 -1.05632 D58 -2.82698 0.00034 0.00000 0.03935 0.03963 -2.78735 D59 0.67962 0.00041 0.00000 0.05162 0.05160 0.73122 D60 0.13138 0.00009 0.00000 -0.06080 -0.06085 0.07053 D61 2.24149 -0.00037 0.00000 -0.07105 -0.07084 2.17064 D62 -2.00673 -0.00039 0.00000 -0.07506 -0.07427 -2.08100 D63 -1.94774 0.00005 0.00000 -0.06971 -0.06982 -2.01757 D64 0.16236 -0.00041 0.00000 -0.07996 -0.07982 0.08254 D65 2.19734 -0.00043 0.00000 -0.08396 -0.08325 2.11409 D66 2.29423 0.00043 0.00000 -0.05748 -0.05767 2.23656 D67 -1.87885 -0.00003 0.00000 -0.06773 -0.06766 -1.94651 D68 0.15612 -0.00005 0.00000 -0.07174 -0.07109 0.08503 D69 -1.18383 -0.00108 0.00000 -0.00337 -0.00317 -1.18700 D70 1.77760 -0.00039 0.00000 0.01446 0.01464 1.79224 D71 0.59329 -0.00027 0.00000 0.01008 0.00969 0.60298 D72 -2.72847 0.00041 0.00000 0.02791 0.02750 -2.70097 D73 -2.93118 -0.00039 0.00000 -0.00129 -0.00128 -2.93246 D74 0.03025 0.00030 0.00000 0.01654 0.01653 0.04678 D75 -1.26216 -0.00056 0.00000 0.05625 0.05605 -1.20612 D76 2.89654 0.00013 0.00000 0.06676 0.06703 2.96356 D77 0.86916 0.00021 0.00000 0.07468 0.07556 0.94472 D78 0.47413 -0.00090 0.00000 0.04460 0.04427 0.51840 D79 -1.65036 -0.00021 0.00000 0.05511 0.05525 -1.59510 D80 2.60545 -0.00013 0.00000 0.06303 0.06378 2.66924 D81 -3.07584 -0.00034 0.00000 0.07224 0.07210 -3.00374 D82 1.08286 0.00035 0.00000 0.08275 0.08308 1.16594 D83 -0.94452 0.00043 0.00000 0.09068 0.09161 -0.85291 D84 1.20006 0.00069 0.00000 -0.00176 -0.00215 1.19791 D85 -1.75461 0.00022 0.00000 -0.01673 -0.01730 -1.77191 D86 -0.59364 0.00041 0.00000 0.00238 0.00290 -0.59074 D87 2.73487 -0.00006 0.00000 -0.01260 -0.01225 2.72263 D88 2.97623 -0.00009 0.00000 -0.02742 -0.02706 2.94917 D89 0.02156 -0.00056 0.00000 -0.04240 -0.04221 -0.02065 D90 1.60877 0.00004 0.00000 -0.08024 -0.07946 1.52932 D91 0.97167 -0.00032 0.00000 -0.04817 -0.04788 0.92380 D92 -0.57156 0.00025 0.00000 -0.09040 -0.08931 -0.66087 D93 -1.20866 -0.00011 0.00000 -0.05834 -0.05773 -1.26639 D94 -2.61098 0.00002 0.00000 -0.08372 -0.08264 -2.69363 D95 3.03511 -0.00034 0.00000 -0.05165 -0.05106 2.98404 D96 0.04767 -0.00009 0.00000 -0.03036 -0.03054 0.01713 D97 3.00298 0.00040 0.00000 -0.01551 -0.01551 2.98747 D98 -2.91492 -0.00078 0.00000 -0.04762 -0.04782 -2.96274 D99 0.04039 -0.00029 0.00000 -0.03276 -0.03279 0.00760 Item Value Threshold Converged? Maximum Force 0.005790 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.197079 0.001800 NO RMS Displacement 0.036023 0.001200 NO Predicted change in Energy=-9.663115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948275 5.363971 0.515380 2 6 0 -2.992996 3.924853 0.897379 3 6 0 -4.242570 3.424176 0.473153 4 6 0 -4.948273 4.544028 -0.206015 5 8 0 -4.133248 5.693912 -0.169667 6 8 0 -6.024488 4.670398 -0.767687 7 8 0 -2.148464 6.270841 0.676964 8 6 0 -3.353333 3.079572 -2.188610 9 6 0 -3.892298 2.092325 -1.211680 10 6 0 -1.510605 3.152620 -0.470977 11 6 0 -2.043607 3.713026 -1.745924 12 1 0 -3.190084 2.535702 -3.161657 13 1 0 -4.115855 3.877795 -2.398062 14 1 0 -1.266755 3.551591 -2.544078 15 1 0 -2.174675 4.824871 -1.647241 16 6 0 -3.009396 1.285212 -0.495192 17 6 0 -1.778823 1.827958 -0.123271 18 1 0 -0.637873 3.675240 -0.045872 19 1 0 -4.940585 1.785742 -1.357436 20 1 0 -1.114683 1.282337 0.562379 21 1 0 -3.330434 0.310495 -0.101193 22 1 0 -2.412090 3.560494 1.748525 23 1 0 -4.807816 2.621710 0.953915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489626 0.000000 3 C 2.332336 1.411411 0.000000 4 C 2.278752 2.328941 1.487735 0.000000 5 O 1.407946 2.359732 2.361540 1.409901 0.000000 6 O 3.404466 3.538110 2.503594 1.220526 2.232038 7 O 1.219926 2.503094 3.539820 3.405946 2.233607 8 C 3.562879 3.219886 2.827450 2.935838 3.393991 9 C 3.818060 2.935138 2.176047 2.852594 3.757031 10 C 2.816002 2.160145 2.903232 3.718035 3.664316 11 C 2.942369 2.816604 3.137383 3.391012 3.282544 12 H 4.645231 4.294689 3.887024 3.982514 4.451500 13 H 3.472766 3.481804 2.909588 2.437592 2.874774 14 H 3.933511 3.868185 4.239740 4.472700 4.294666 15 H 2.359240 2.820420 3.276310 3.138288 2.602781 16 C 4.202531 2.984498 2.652089 3.802992 4.561321 17 C 3.778741 2.629242 2.995611 4.174841 4.526707 18 H 2.916294 2.549241 3.650515 4.399998 4.038318 19 H 4.503383 3.667845 2.553967 2.988975 4.163698 20 H 4.474819 3.259322 3.791981 5.091707 5.395334 21 H 5.105275 3.764916 3.294977 4.533343 5.443380 22 H 2.249593 1.093004 2.235132 3.349595 3.345642 23 H 3.342185 2.234938 1.092971 2.249549 3.340045 6 7 8 9 10 6 O 0.000000 7 O 4.435312 0.000000 8 C 3.418306 4.455045 0.000000 9 C 3.374882 4.905908 1.489809 0.000000 10 C 4.771459 3.383480 2.520168 2.710226 0.000000 11 C 4.209622 3.524741 1.520729 2.515898 1.491186 12 H 4.280405 5.456303 1.126617 2.119457 3.231253 13 H 2.632342 4.364984 1.123597 2.155315 3.320672 14 H 5.200319 4.306605 2.168633 3.286064 2.125179 15 H 3.952030 2.737416 2.174485 3.256800 2.149653 16 C 4.541423 5.193424 2.491121 1.394383 2.394613 17 C 5.149797 4.529484 2.882923 2.391924 1.395554 18 H 5.525122 3.088936 3.509967 3.802106 1.102500 19 H 3.137498 5.661346 2.210026 1.101882 3.797226 20 H 6.111810 5.095784 3.976123 3.393894 2.173141 21 H 5.168259 6.126036 3.467798 2.173429 3.395025 22 H 4.540113 2.926384 4.076549 3.620684 2.430068 23 H 2.939613 4.523827 3.492938 2.410026 3.630948 11 12 13 14 15 11 C 0.000000 12 H 2.169055 0.000000 13 H 2.178679 1.800373 0.000000 14 H 1.125438 2.261112 2.871428 0.000000 15 H 1.123884 2.926569 2.286671 1.802741 0.000000 16 C 2.896784 2.950662 3.400978 3.517272 3.814860 17 C 2.501319 3.424083 3.852042 3.015532 3.385361 18 H 2.206285 4.185742 4.203592 2.579111 2.499558 19 H 3.501117 2.623339 2.477856 4.245394 4.119533 20 H 3.478421 4.443721 4.950520 3.850028 4.307616 21 H 3.992278 3.786513 4.314872 4.553149 4.909749 22 H 3.517132 5.075959 4.494183 4.442782 3.631286 23 H 4.015090 4.422938 3.645862 5.063570 4.307361 16 17 18 19 20 16 C 0.000000 17 C 1.395424 0.000000 18 H 3.396798 2.172604 0.000000 19 H 2.173358 3.394361 4.878906 0.000000 20 H 2.169886 1.099500 2.514618 4.310062 0.000000 21 H 1.099261 2.170410 4.309809 2.519342 2.508856 22 H 3.250839 2.627990 2.526039 4.380642 2.877536 23 H 2.668418 3.311371 4.415645 2.461465 3.947969 21 22 23 21 H 0.000000 22 H 3.850625 0.000000 23 H 2.938984 2.692995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488606 -1.095150 -0.218941 2 6 0 -0.319851 -0.739201 -1.071171 3 6 0 -0.257319 0.670057 -1.117699 4 6 0 -1.361691 1.179677 -0.260958 5 8 0 -2.075764 0.086799 0.271524 6 8 0 -1.755658 2.286528 0.069728 7 8 0 -2.023063 -2.140511 0.112415 8 6 0 1.041683 0.830380 1.388566 9 6 0 1.472124 1.301390 0.042312 10 6 0 1.275229 -1.395189 0.229452 11 6 0 0.880032 -0.679182 1.476364 12 1 0 1.825070 1.161402 2.127481 13 1 0 0.086872 1.338383 1.693097 14 1 0 1.519456 -1.071056 2.315520 15 1 0 -0.183044 -0.931831 1.739335 16 6 0 2.358336 0.525629 -0.704096 17 6 0 2.263749 -0.862634 -0.599273 18 1 0 1.046539 -2.473392 0.203266 19 1 0 1.372671 2.381750 -0.150236 20 1 0 2.840047 -1.511921 -1.273964 21 1 0 3.004061 0.984158 -1.466437 22 1 0 0.022767 -1.422064 -1.852816 23 1 0 0.119323 1.267374 -1.951928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245914 0.8793572 0.6741428 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6589569685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 -0.014679 0.001986 -0.022152 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501372791387E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353223 -0.001659070 0.001449448 2 6 -0.000319445 -0.000266813 -0.000220307 3 6 0.000672820 -0.000611656 0.000269953 4 6 -0.000184677 -0.000455187 -0.000802755 5 8 -0.000742315 0.000486230 -0.000049448 6 8 -0.000608171 0.000008971 0.000393820 7 8 0.001086675 0.000737583 -0.000382783 8 6 -0.000606296 -0.001032923 -0.000440080 9 6 -0.000515634 0.001816662 0.000633664 10 6 -0.000437597 0.000396590 0.000143017 11 6 0.000817005 -0.000307322 0.000935752 12 1 -0.000223412 -0.000100941 0.000221358 13 1 -0.000217780 0.000131350 0.000139955 14 1 0.000227062 -0.000076164 0.000266260 15 1 0.000864698 0.000487977 -0.001242899 16 6 -0.000490292 -0.000204772 -0.000236547 17 6 0.000853622 0.000675538 -0.000120138 18 1 0.000146502 -0.000191186 -0.000216012 19 1 0.000230136 -0.000405538 -0.000766758 20 1 0.000130675 0.000001291 -0.000015831 21 1 -0.000102245 -0.000050197 0.000149779 22 1 -0.000262582 0.000273628 -0.000032572 23 1 0.000034474 0.000345949 -0.000076877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816662 RMS 0.000582334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210052 RMS 0.000239276 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 10 11 18 19 21 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 --- -0.06895 0.00121 0.00333 0.00709 0.01331 Eigenvalues --- 0.01454 0.01852 0.01987 0.02151 0.02260 Eigenvalues --- 0.02506 0.02838 0.03193 0.03367 0.03726 Eigenvalues --- 0.03904 0.04170 0.04553 0.04969 0.05275 Eigenvalues --- 0.05378 0.06532 0.06792 0.07074 0.07242 Eigenvalues --- 0.07603 0.07882 0.08683 0.08778 0.09956 Eigenvalues --- 0.10679 0.11310 0.12510 0.13885 0.15661 Eigenvalues --- 0.15864 0.17084 0.18229 0.19418 0.24427 Eigenvalues --- 0.25005 0.27117 0.27278 0.29565 0.30885 Eigenvalues --- 0.31314 0.31381 0.31479 0.32365 0.32587 Eigenvalues --- 0.32682 0.33050 0.33077 0.33477 0.34081 Eigenvalues --- 0.34214 0.37399 0.37741 0.43430 0.53332 Eigenvalues --- 0.59042 0.96343 1.011641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 R5 D78 1 0.51757 0.50590 -0.16736 -0.14832 -0.14181 D19 D35 D6 D86 D36 1 0.14177 0.13975 -0.13763 0.13618 0.13499 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00068 -0.00453 -0.00035 -0.06895 2 R2 -0.02592 -0.01388 0.00066 0.00121 3 R3 0.00072 -0.00570 0.00039 0.00333 4 R4 0.22059 0.09216 0.00018 0.00709 5 R5 0.05691 -0.14832 0.00023 0.01331 6 R6 -0.25674 0.51757 -0.00009 0.01454 7 R7 0.01022 -0.01163 -0.00003 0.01852 8 R8 0.00511 0.00286 0.00012 0.01987 9 R9 -0.34225 0.50590 -0.00010 0.02151 10 R10 0.01025 -0.00946 -0.00009 0.02260 11 R11 -0.00513 -0.00481 0.00014 0.02506 12 R12 0.00064 -0.00812 0.00013 0.02838 13 R13 0.37574 0.03377 -0.00012 0.03193 14 R14 0.02083 -0.01540 0.00069 0.03367 15 R15 0.00465 -0.01323 -0.00011 0.03726 16 R16 -0.00245 -0.00121 0.00016 0.03904 17 R17 -0.00097 -0.00145 0.00022 0.04170 18 R18 0.05256 -0.12246 -0.00034 0.04553 19 R19 0.00596 -0.00441 -0.00023 0.04969 20 R20 0.01460 -0.02683 0.00007 0.05275 21 R21 0.04737 -0.12713 0.00006 0.05378 22 R22 0.00587 -0.00481 0.00018 0.06532 23 R23 -0.00173 -0.00186 0.00024 0.06792 24 R24 0.00622 0.00606 -0.00034 0.07074 25 R25 -0.02735 0.08677 -0.00001 0.07242 26 R26 -0.00223 -0.00196 -0.00027 0.07603 27 R27 -0.00226 -0.00123 0.00033 0.07882 28 A1 0.01000 -0.00765 0.00009 0.08683 29 A2 0.00231 0.00482 0.00023 0.08778 30 A3 -0.04552 0.04207 0.00004 0.09956 31 A4 -0.01235 0.00262 -0.00063 0.10679 32 A5 -0.01740 -0.01684 0.00030 0.11310 33 A6 -0.01432 0.02244 -0.00044 0.12510 34 A7 0.06425 -0.06270 -0.00040 0.13885 35 A8 -0.01979 0.02002 0.00001 0.15661 36 A9 0.02166 -0.02475 -0.00005 0.15864 37 A10 -0.04714 0.03493 0.00010 0.17084 38 A11 0.07226 -0.06381 -0.00005 0.18229 39 A12 -0.00840 0.01619 0.00065 0.19418 40 A13 -0.00553 -0.00030 -0.00006 0.24427 41 A14 -0.04546 0.03231 -0.00031 0.25005 42 A15 0.06415 -0.05083 -0.00032 0.27117 43 A16 -0.02714 0.02384 0.00065 0.27278 44 A17 0.09570 -0.08661 -0.00146 0.29565 45 A18 -0.00135 -0.01009 -0.00085 0.30885 46 A19 -0.00035 0.00891 -0.00017 0.31314 47 A20 0.00173 0.00114 0.00027 0.31381 48 A21 0.01431 -0.01954 0.00010 0.31479 49 A22 -0.00820 -0.01141 0.00033 0.32365 50 A23 -0.01256 0.01865 0.00006 0.32587 51 A24 0.00510 -0.00192 0.00003 0.32682 52 A25 -0.00186 -0.00019 -0.00013 0.33050 53 A26 0.00178 -0.00951 -0.00046 0.33077 54 A27 0.00507 -0.00338 0.00048 0.33477 55 A28 0.00352 -0.00532 0.00005 0.34081 56 A29 0.04503 -0.04634 0.00011 0.34214 57 A30 0.08919 -0.06339 -0.00055 0.37399 58 A31 0.00478 -0.01598 -0.00025 0.37741 59 A32 -0.04199 0.03089 0.00071 0.43430 60 A33 -0.00191 0.00424 0.00038 0.53332 61 A34 -0.00971 0.01319 0.00006 0.59042 62 A35 0.04548 -0.04930 -0.00046 0.96343 63 A36 0.06453 -0.05975 0.00124 1.01164 64 A37 0.03732 -0.03585 0.000001000.00000 65 A38 -0.04067 0.03419 0.000001000.00000 66 A39 -0.00504 0.01229 0.000001000.00000 67 A40 -0.01132 0.00944 0.000001000.00000 68 A41 -0.01714 0.01614 0.000001000.00000 69 A42 0.00399 -0.01496 0.000001000.00000 70 A43 0.01134 -0.01256 0.000001000.00000 71 A44 0.00123 -0.01882 0.000001000.00000 72 A45 0.00235 0.02377 0.000001000.00000 73 A46 -0.00101 0.00549 0.000001000.00000 74 A47 -0.09757 0.05243 0.000001000.00000 75 A48 -0.12258 0.06331 0.000001000.00000 76 A49 -0.01517 0.01538 0.000001000.00000 77 A50 -0.00639 0.01000 0.000001000.00000 78 A51 0.02359 -0.02398 0.000001000.00000 79 A52 -0.02014 0.02431 0.000001000.00000 80 A53 -0.00366 0.00617 0.000001000.00000 81 A54 0.02616 -0.02794 0.000001000.00000 82 D1 0.00610 0.03299 0.000001000.00000 83 D2 0.05049 -0.01178 0.000001000.00000 84 D3 0.17037 -0.12068 0.000001000.00000 85 D4 0.00309 0.01605 0.000001000.00000 86 D5 0.04748 -0.02872 0.000001000.00000 87 D6 0.16737 -0.13763 0.000001000.00000 88 D7 -0.06684 0.03514 0.000001000.00000 89 D8 0.09743 -0.11854 0.000001000.00000 90 D9 -0.00685 -0.03627 0.000001000.00000 91 D10 -0.00458 -0.02290 0.000001000.00000 92 D11 0.08383 -0.05189 0.000001000.00000 93 D12 0.07819 -0.04332 0.000001000.00000 94 D13 -0.00259 -0.01732 0.000001000.00000 95 D14 0.06402 -0.06793 0.000001000.00000 96 D15 0.16451 -0.16736 0.000001000.00000 97 D16 -0.07751 0.05387 0.000001000.00000 98 D17 -0.01090 0.00326 0.000001000.00000 99 D18 0.08959 -0.09617 0.000001000.00000 100 D19 -0.16818 0.14177 0.000001000.00000 101 D20 -0.10157 0.09116 0.000001000.00000 102 D21 -0.00108 -0.00827 0.000001000.00000 103 D22 -0.01395 0.00988 0.000001000.00000 104 D23 0.00631 -0.00420 0.000001000.00000 105 D24 0.00093 0.00202 0.000001000.00000 106 D25 0.00181 0.00261 0.000001000.00000 107 D26 0.02208 -0.01146 0.000001000.00000 108 D27 0.01670 -0.00525 0.000001000.00000 109 D28 -0.01508 0.00894 0.000001000.00000 110 D29 0.00518 -0.00514 0.000001000.00000 111 D30 -0.00020 0.00108 0.000001000.00000 112 D31 -0.00208 -0.00374 0.000001000.00000 113 D32 0.00171 -0.00850 0.000001000.00000 114 D33 -0.01930 0.01190 0.000001000.00000 115 D34 -0.01551 0.00714 0.000001000.00000 116 D35 -0.16523 0.13975 0.000001000.00000 117 D36 -0.16144 0.13499 0.000001000.00000 118 D37 0.01146 -0.00972 0.000001000.00000 119 D38 -0.00436 0.00025 0.000001000.00000 120 D39 0.00221 0.00019 0.000001000.00000 121 D40 0.02747 -0.01345 0.000001000.00000 122 D41 0.01165 -0.00348 0.000001000.00000 123 D42 0.01822 -0.00354 0.000001000.00000 124 D43 0.02437 -0.01078 0.000001000.00000 125 D44 0.00855 -0.00081 0.000001000.00000 126 D45 0.01512 -0.00087 0.000001000.00000 127 D46 0.00586 0.02448 0.000001000.00000 128 D47 -0.03337 0.04684 0.000001000.00000 129 D48 0.00289 0.02816 0.000001000.00000 130 D49 -0.03634 0.05052 0.000001000.00000 131 D50 -0.04657 0.01056 0.000001000.00000 132 D51 0.02575 0.01781 0.000001000.00000 133 D52 -0.09534 0.11219 0.000001000.00000 134 D53 0.05503 -0.02440 0.000001000.00000 135 D54 0.02371 0.01613 0.000001000.00000 136 D55 -0.09739 0.11050 0.000001000.00000 137 D56 0.05299 -0.02608 0.000001000.00000 138 D57 0.02978 0.00864 0.000001000.00000 139 D58 -0.09132 0.10302 0.000001000.00000 140 D59 0.05906 -0.03357 0.000001000.00000 141 D60 -0.05203 0.01905 0.000001000.00000 142 D61 -0.05892 -0.00492 0.000001000.00000 143 D62 -0.05143 -0.01399 0.000001000.00000 144 D63 -0.05163 0.01606 0.000001000.00000 145 D64 -0.05851 -0.00791 0.000001000.00000 146 D65 -0.05102 -0.01698 0.000001000.00000 147 D66 -0.05978 0.02988 0.000001000.00000 148 D67 -0.06667 0.00591 0.000001000.00000 149 D68 -0.05918 -0.00315 0.000001000.00000 150 D69 0.03980 -0.04283 0.000001000.00000 151 D70 0.05612 -0.03542 0.000001000.00000 152 D71 0.13711 -0.12848 0.000001000.00000 153 D72 0.15342 -0.12106 0.000001000.00000 154 D73 -0.01873 0.01251 0.000001000.00000 155 D74 -0.00242 0.01992 0.000001000.00000 156 D75 0.08097 -0.04971 0.000001000.00000 157 D76 0.08601 -0.02786 0.000001000.00000 158 D77 0.08528 -0.03654 0.000001000.00000 159 D78 0.17474 -0.14181 0.000001000.00000 160 D79 0.17978 -0.11996 0.000001000.00000 161 D80 0.17905 -0.12864 0.000001000.00000 162 D81 0.01541 0.01417 0.000001000.00000 163 D82 0.02045 0.03602 0.000001000.00000 164 D83 0.01972 0.02734 0.000001000.00000 165 D84 -0.06010 0.04857 0.000001000.00000 166 D85 -0.07815 0.03462 0.000001000.00000 167 D86 -0.14497 0.13618 0.000001000.00000 168 D87 -0.16302 0.12224 0.000001000.00000 169 D88 0.02085 -0.02806 0.000001000.00000 170 D89 0.00280 -0.04200 0.000001000.00000 171 D90 -0.05322 0.00734 0.000001000.00000 172 D91 0.02642 0.00406 0.000001000.00000 173 D92 -0.04098 -0.02096 0.000001000.00000 174 D93 0.03865 -0.02424 0.000001000.00000 175 D94 -0.04308 -0.01393 0.000001000.00000 176 D95 0.03655 -0.01721 0.000001000.00000 177 D96 -0.01676 0.00115 0.000001000.00000 178 D97 -0.00180 0.01852 0.000001000.00000 179 D98 -0.03012 -0.00951 0.000001000.00000 180 D99 -0.01516 0.00786 0.000001000.00000 RFO step: Lambda0=1.768891505D-06 Lambda=-3.80094311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03270705 RMS(Int)= 0.00084653 Iteration 2 RMS(Cart)= 0.00089529 RMS(Int)= 0.00029068 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00029068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81498 -0.00055 0.00000 -0.00376 -0.00391 2.81107 R2 2.66063 0.00085 0.00000 0.00308 0.00308 2.66371 R3 2.30533 0.00121 0.00000 0.00145 0.00145 2.30678 R4 4.45832 0.00031 0.00000 0.06403 0.06425 4.52257 R5 2.66718 -0.00010 0.00000 -0.00255 -0.00272 2.66446 R6 4.08208 -0.00003 0.00000 0.02129 0.02134 4.10342 R7 2.06548 -0.00026 0.00000 -0.00124 -0.00124 2.06424 R8 2.81141 0.00012 0.00000 -0.00081 -0.00088 2.81053 R9 4.11213 -0.00043 0.00000 -0.00843 -0.00871 4.10342 R10 2.06542 -0.00031 0.00000 -0.00111 -0.00111 2.06430 R11 2.66433 0.00038 0.00000 -0.00012 -0.00040 2.66393 R12 2.30646 0.00036 0.00000 -0.00021 -0.00021 2.30625 R13 4.91854 0.00057 0.00000 0.19334 0.19323 5.11177 R14 2.81533 -0.00061 0.00000 -0.00284 -0.00268 2.81265 R15 2.87376 0.00114 0.00000 0.00412 0.00432 2.87808 R16 2.12900 -0.00017 0.00000 -0.00085 -0.00085 2.12815 R17 2.12329 0.00022 0.00000 0.00116 0.00116 2.12445 R18 2.63500 0.00006 0.00000 0.00119 0.00132 2.63632 R19 2.08225 0.00000 0.00000 0.00032 0.00032 2.08257 R20 2.81793 -0.00043 0.00000 -0.00448 -0.00471 2.81322 R21 2.63721 -0.00060 0.00000 -0.00279 -0.00272 2.63450 R22 2.08342 -0.00006 0.00000 -0.00084 -0.00084 2.08258 R23 2.12677 -0.00002 0.00000 0.00081 0.00081 2.12758 R24 2.12383 0.00031 0.00000 -0.00004 0.00039 2.12423 R25 2.63697 0.00064 0.00000 0.00318 0.00339 2.64036 R26 2.07730 0.00013 0.00000 0.00071 0.00071 2.07802 R27 2.07775 0.00007 0.00000 0.00038 0.00038 2.07813 A1 1.90276 0.00000 0.00000 -0.00006 -0.00017 1.90259 A2 2.35166 0.00001 0.00000 0.00072 0.00062 2.35228 A3 1.59495 0.00032 0.00000 0.01246 0.01164 1.60659 A4 2.02866 -0.00001 0.00000 -0.00057 -0.00038 2.02828 A5 1.64717 -0.00041 0.00000 -0.06011 -0.05967 1.58750 A6 1.86733 0.00011 0.00000 0.00016 -0.00002 1.86731 A7 1.73384 -0.00024 0.00000 0.00429 0.00408 1.73792 A8 2.10110 -0.00011 0.00000 0.00144 0.00174 2.10283 A9 1.86539 0.00014 0.00000 0.00647 0.00629 1.87168 A10 2.19733 0.00000 0.00000 0.00170 0.00166 2.19899 A11 1.58019 0.00006 0.00000 -0.01545 -0.01525 1.56494 A12 1.86518 0.00027 0.00000 0.00257 0.00275 1.86793 A13 1.88318 0.00004 0.00000 -0.00418 -0.00472 1.87846 A14 2.19704 -0.00006 0.00000 -0.00026 -0.00029 2.19675 A15 1.75544 -0.00030 0.00000 -0.01301 -0.01327 1.74218 A16 2.10382 -0.00022 0.00000 -0.00254 -0.00256 2.10126 A17 1.54524 0.00020 0.00000 0.01507 0.01552 1.56076 A18 1.90491 -0.00027 0.00000 -0.00212 -0.00243 1.90248 A19 2.35502 -0.00009 0.00000 -0.00045 -0.00030 2.35472 A20 2.02322 0.00036 0.00000 0.00261 0.00276 2.02598 A21 1.88383 -0.00012 0.00000 0.00004 0.00023 1.88406 A22 1.71939 0.00028 0.00000 0.03628 0.03508 1.75447 A23 1.97873 -0.00008 0.00000 0.00191 0.00154 1.98027 A24 1.87431 -0.00016 0.00000 -0.00203 -0.00179 1.87253 A25 1.92570 -0.00005 0.00000 -0.00194 -0.00196 1.92374 A26 1.90468 0.00019 0.00000 0.00166 0.00164 1.90631 A27 1.92072 0.00007 0.00000 0.00120 0.00144 1.92216 A28 1.85489 0.00003 0.00000 -0.00102 -0.00108 1.85380 A29 1.73186 0.00035 0.00000 0.00474 0.00417 1.73603 A30 1.62918 -0.00024 0.00000 -0.00365 -0.00336 1.62582 A31 1.69066 0.00024 0.00000 0.00239 0.00247 1.69313 A32 2.08455 -0.00011 0.00000 0.00299 0.00293 2.08748 A33 2.02841 -0.00008 0.00000 -0.00350 -0.00338 2.02503 A34 2.10517 0.00006 0.00000 -0.00074 -0.00073 2.10445 A35 1.73347 0.00016 0.00000 0.00287 0.00223 1.73571 A36 1.62043 -0.00021 0.00000 0.00073 0.00085 1.62128 A37 1.70068 0.00023 0.00000 -0.00280 -0.00244 1.69824 A38 2.09560 0.00003 0.00000 -0.00412 -0.00402 2.09158 A39 2.02024 -0.00002 0.00000 0.00246 0.00236 2.02260 A40 2.10136 -0.00008 0.00000 0.00132 0.00138 2.10274 A41 1.98252 -0.00002 0.00000 0.00032 -0.00011 1.98241 A42 1.90529 0.00020 0.00000 0.00008 -0.00013 1.90516 A43 1.91474 -0.00006 0.00000 0.00528 0.00629 1.92103 A44 1.88149 -0.00019 0.00000 -0.00645 -0.00599 1.87550 A45 1.91601 0.00013 0.00000 0.00271 0.00197 1.91798 A46 1.85946 -0.00005 0.00000 -0.00238 -0.00249 1.85698 A47 1.92281 -0.00054 0.00000 -0.03532 -0.03640 1.88641 A48 2.05773 -0.00039 0.00000 -0.07324 -0.07257 1.98515 A49 2.06031 0.00004 0.00000 0.00110 0.00100 2.06131 A50 2.10889 -0.00005 0.00000 -0.00121 -0.00118 2.10772 A51 2.10238 0.00001 0.00000 -0.00027 -0.00021 2.10217 A52 2.06266 0.00000 0.00000 -0.00107 -0.00122 2.06144 A53 2.10635 -0.00008 0.00000 0.00039 0.00048 2.10683 A54 2.10119 0.00008 0.00000 0.00087 0.00094 2.10213 D1 -0.03840 0.00001 0.00000 0.01521 0.01523 -0.02317 D2 1.89846 0.00010 0.00000 0.02396 0.02366 1.92213 D3 -2.70623 0.00000 0.00000 0.00864 0.00851 -2.69772 D4 3.08659 0.00018 0.00000 0.02251 0.02273 3.10932 D5 -1.25973 0.00028 0.00000 0.03126 0.03116 -1.22857 D6 0.41876 0.00018 0.00000 0.01594 0.01601 0.43477 D7 -1.49402 -0.00008 0.00000 -0.05002 -0.04994 -1.54396 D8 2.12133 -0.00008 0.00000 -0.05659 -0.05666 2.06467 D9 0.03103 0.00002 0.00000 -0.00324 -0.00325 0.02778 D10 -3.09741 -0.00012 0.00000 -0.00903 -0.00920 -3.10661 D11 -0.02742 -0.00011 0.00000 0.07644 0.07602 0.04860 D12 2.33004 -0.00010 0.00000 0.07215 0.07246 2.40250 D13 0.02953 -0.00002 0.00000 -0.02016 -0.02021 0.00933 D14 1.90453 -0.00022 0.00000 -0.03552 -0.03598 1.86854 D15 -2.60602 0.00005 0.00000 -0.01907 -0.01937 -2.62539 D16 -1.81474 0.00014 0.00000 -0.02764 -0.02732 -1.84206 D17 0.06025 -0.00006 0.00000 -0.04300 -0.04309 0.01716 D18 1.83289 0.00021 0.00000 -0.02655 -0.02648 1.80641 D19 2.66379 -0.00005 0.00000 -0.01325 -0.01302 2.65076 D20 -1.74441 -0.00026 0.00000 -0.02861 -0.02880 -1.77320 D21 0.02823 0.00001 0.00000 -0.01216 -0.01219 0.01605 D22 -0.90965 -0.00015 0.00000 0.02765 0.02813 -0.88152 D23 -3.02324 -0.00016 0.00000 0.03126 0.03171 -2.99152 D24 1.14530 -0.00008 0.00000 0.03017 0.03049 1.17579 D25 1.02876 -0.00008 0.00000 0.03139 0.03158 1.06034 D26 -1.08483 -0.00009 0.00000 0.03500 0.03516 -1.04967 D27 3.08370 0.00000 0.00000 0.03391 0.03394 3.11764 D28 -3.02047 -0.00002 0.00000 0.02876 0.02892 -2.99154 D29 1.14913 -0.00003 0.00000 0.03237 0.03250 1.18163 D30 -0.96552 0.00005 0.00000 0.03128 0.03128 -0.93424 D31 -0.01158 0.00004 0.00000 0.01899 0.01899 0.00741 D32 3.11984 0.00023 0.00000 0.02545 0.02511 -3.13824 D33 -1.97577 0.00003 0.00000 0.02800 0.02862 -1.94715 D34 1.15565 0.00022 0.00000 0.03446 0.03474 1.19039 D35 2.65652 0.00003 0.00000 0.01865 0.01888 2.67541 D36 -0.49525 0.00022 0.00000 0.02511 0.02501 -0.47024 D37 -1.12199 0.00011 0.00000 0.03398 0.03403 -1.08797 D38 0.98195 0.00000 0.00000 0.03701 0.03696 1.01891 D39 3.10065 0.00005 0.00000 0.03595 0.03597 3.13662 D40 0.82835 0.00030 0.00000 0.02993 0.03001 0.85836 D41 2.93229 0.00019 0.00000 0.03296 0.03295 2.96524 D42 -1.23219 0.00024 0.00000 0.03190 0.03196 -1.20024 D43 2.93704 0.00008 0.00000 0.02932 0.02933 2.96637 D44 -1.24221 -0.00002 0.00000 0.03235 0.03227 -1.20994 D45 0.87649 0.00003 0.00000 0.03130 0.03128 0.90777 D46 -0.01255 -0.00003 0.00000 -0.00942 -0.00939 -0.02194 D47 1.13114 -0.00006 0.00000 -0.03853 -0.03928 1.09186 D48 3.13705 -0.00018 0.00000 -0.01449 -0.01421 3.12284 D49 -2.00244 -0.00021 0.00000 -0.04360 -0.04409 -2.04653 D50 -0.38222 -0.00008 0.00000 0.05287 0.05279 -0.32943 D51 1.10700 -0.00016 0.00000 0.03560 0.03580 1.14281 D52 -0.62404 -0.00006 0.00000 0.03630 0.03650 -0.58753 D53 2.89454 0.00028 0.00000 0.03995 0.03995 2.93449 D54 -3.07083 -0.00008 0.00000 0.03747 0.03758 -3.03324 D55 1.48132 0.00001 0.00000 0.03817 0.03828 1.51960 D56 -1.28329 0.00036 0.00000 0.04182 0.04173 -1.24156 D57 -1.05632 -0.00016 0.00000 0.03410 0.03428 -1.02203 D58 -2.78735 -0.00007 0.00000 0.03480 0.03498 -2.75237 D59 0.73122 0.00028 0.00000 0.03845 0.03843 0.76965 D60 0.07053 0.00004 0.00000 -0.05156 -0.05161 0.01892 D61 2.17064 -0.00008 0.00000 -0.05951 -0.05940 2.11124 D62 -2.08100 -0.00006 0.00000 -0.05933 -0.05890 -2.13990 D63 -2.01757 0.00017 0.00000 -0.05137 -0.05148 -2.06905 D64 0.08254 0.00005 0.00000 -0.05932 -0.05927 0.02327 D65 2.11409 0.00007 0.00000 -0.05915 -0.05877 2.05532 D66 2.23656 -0.00002 0.00000 -0.05178 -0.05194 2.18462 D67 -1.94651 -0.00014 0.00000 -0.05973 -0.05973 -2.00625 D68 0.08503 -0.00012 0.00000 -0.05955 -0.05923 0.02579 D69 -1.18700 -0.00012 0.00000 -0.00418 -0.00393 -1.19093 D70 1.79224 -0.00011 0.00000 -0.00682 -0.00660 1.78564 D71 0.60298 0.00013 0.00000 -0.00027 -0.00052 0.60245 D72 -2.70097 0.00014 0.00000 -0.00291 -0.00320 -2.70416 D73 -2.93246 -0.00027 0.00000 -0.00463 -0.00466 -2.93712 D74 0.04678 -0.00026 0.00000 -0.00728 -0.00733 0.03945 D75 -1.20612 0.00030 0.00000 0.03879 0.03882 -1.16730 D76 2.96356 0.00019 0.00000 0.04302 0.04325 3.00681 D77 0.94472 0.00029 0.00000 0.04797 0.04847 0.99319 D78 0.51840 0.00015 0.00000 0.04035 0.04016 0.55856 D79 -1.59510 0.00005 0.00000 0.04458 0.04458 -1.55052 D80 2.66924 0.00015 0.00000 0.04953 0.04981 2.71904 D81 -3.00374 -0.00005 0.00000 0.03978 0.03976 -2.96399 D82 1.16594 -0.00015 0.00000 0.04401 0.04418 1.21012 D83 -0.85291 -0.00005 0.00000 0.04897 0.04941 -0.80350 D84 1.19791 -0.00008 0.00000 -0.00151 -0.00189 1.19602 D85 -1.77191 -0.00007 0.00000 -0.00285 -0.00327 -1.77518 D86 -0.59074 -0.00015 0.00000 -0.00456 -0.00429 -0.59503 D87 2.72263 -0.00014 0.00000 -0.00591 -0.00567 2.71695 D88 2.94917 0.00005 0.00000 -0.00414 -0.00401 2.94516 D89 -0.02065 0.00006 0.00000 -0.00548 -0.00539 -0.02604 D90 1.52932 -0.00002 0.00000 -0.05901 -0.05879 1.47053 D91 0.92380 0.00000 0.00000 -0.03089 -0.03069 0.89311 D92 -0.66087 -0.00004 0.00000 -0.06499 -0.06446 -0.72533 D93 -1.26639 -0.00001 0.00000 -0.03688 -0.03636 -1.30275 D94 -2.69363 0.00015 0.00000 -0.05746 -0.05703 -2.75066 D95 2.98404 0.00018 0.00000 -0.02935 -0.02894 2.95510 D96 0.01713 0.00002 0.00000 -0.01520 -0.01531 0.00182 D97 2.98747 0.00000 0.00000 -0.01391 -0.01397 2.97350 D98 -2.96274 0.00002 0.00000 -0.01247 -0.01255 -2.97529 D99 0.00760 -0.00001 0.00000 -0.01118 -0.01122 -0.00362 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.171083 0.001800 NO RMS Displacement 0.032839 0.001200 NO Predicted change in Energy=-2.217391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972499 5.364704 0.481441 2 6 0 -2.998531 3.935068 0.891667 3 6 0 -4.243961 3.412817 0.486483 4 6 0 -4.981077 4.516184 -0.185235 5 8 0 -4.175685 5.673148 -0.184977 6 8 0 -6.076507 4.625135 -0.712089 7 8 0 -2.173225 6.279408 0.602179 8 6 0 -3.344158 3.111721 -2.176844 9 6 0 -3.889425 2.113535 -1.216839 10 6 0 -1.497295 3.143243 -0.462747 11 6 0 -2.007333 3.700360 -1.745591 12 1 0 -3.217421 2.589619 -3.166594 13 1 0 -4.091429 3.933797 -2.348983 14 1 0 -1.236343 3.485481 -2.537409 15 1 0 -2.084141 4.819465 -1.672887 16 6 0 -3.014513 1.291855 -0.505767 17 6 0 -1.781430 1.822551 -0.118363 18 1 0 -0.627677 3.660185 -0.025639 19 1 0 -4.937296 1.811705 -1.376149 20 1 0 -1.129852 1.270075 0.574140 21 1 0 -3.344939 0.314608 -0.124959 22 1 0 -2.404055 3.591430 1.741220 23 1 0 -4.788435 2.602777 0.977075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487556 0.000000 3 C 2.329486 1.409970 0.000000 4 C 2.280094 2.329786 1.487267 0.000000 5 O 1.409577 2.359190 2.358944 1.409689 0.000000 6 O 3.406808 3.538667 2.502901 1.220415 2.233675 7 O 1.220696 2.502172 3.538174 3.407786 2.235399 8 C 3.504360 3.195797 2.827297 2.935732 3.349609 9 C 3.780874 2.925316 2.171436 2.833484 3.717194 10 C 2.828888 2.171436 2.918541 3.754826 3.694773 11 C 2.943002 2.827135 3.172907 3.455928 3.321018 12 H 4.590124 4.281078 3.882835 3.963664 4.395049 13 H 3.363154 3.419977 2.886963 2.410903 2.777655 14 H 3.957167 3.881495 4.265556 4.540716 4.354257 15 H 2.393239 2.862727 3.362492 3.270676 2.705033 16 C 4.190996 2.989925 2.644727 3.790305 4.543893 17 C 3.784872 2.638981 2.993132 4.183045 4.534754 18 H 2.942907 2.556943 3.660733 4.439627 4.082373 19 H 4.464848 3.662031 2.552190 2.955402 4.112139 20 H 4.491094 3.270317 3.781098 5.093703 5.407441 21 H 5.099990 3.776408 3.283443 4.509303 5.422886 22 H 2.248260 1.092350 2.234171 3.347751 3.344018 23 H 3.342382 2.232946 1.092382 2.247043 3.339612 6 7 8 9 10 6 O 0.000000 7 O 4.438414 0.000000 8 C 3.449878 4.373590 0.000000 9 C 3.368417 4.858875 1.488389 0.000000 10 C 4.819477 3.380308 2.519926 2.711318 0.000000 11 C 4.299013 3.491567 1.523015 2.517909 1.488693 12 H 4.282790 5.376666 1.126170 2.116551 3.252095 13 H 2.664189 4.229747 1.124213 2.153116 3.303392 14 H 5.296961 4.305902 2.170850 3.265729 2.118831 15 H 4.110946 2.704680 2.181285 3.284675 2.149081 16 C 4.530909 5.177934 2.492604 1.395082 2.394043 17 C 5.162816 4.531695 2.888152 2.394779 1.394117 18 H 5.576028 3.105351 3.508242 3.801327 1.102056 19 H 3.107115 5.613754 2.206636 1.102050 3.800120 20 H 6.113936 5.116916 3.982803 3.396215 2.172305 21 H 5.136811 6.122130 3.469016 2.173661 3.395448 22 H 4.535876 2.928468 4.057726 3.624999 2.424986 23 H 2.932974 4.527414 3.506018 2.420916 3.632739 11 12 13 14 15 11 C 0.000000 12 H 2.171936 0.000000 13 H 2.182209 1.799775 0.000000 14 H 1.125866 2.263429 2.896206 0.000000 15 H 1.124092 2.913365 2.295805 1.801576 0.000000 16 C 2.890064 2.967383 3.396624 3.478714 3.830378 17 C 2.495009 3.455745 3.843062 2.985673 3.389642 18 H 2.205289 4.209333 4.179758 2.590364 2.485688 19 H 3.505451 2.601694 2.482976 4.224584 4.156341 20 H 3.472378 4.482436 4.940749 3.821139 4.307896 21 H 3.984840 3.800457 4.313010 4.507830 4.927416 22 H 3.510998 5.074626 4.437816 4.436378 3.642327 23 H 4.043776 4.431506 3.649671 5.074261 4.387392 16 17 18 19 20 16 C 0.000000 17 C 1.397217 0.000000 18 H 3.396542 2.171783 0.000000 19 H 2.173685 3.397298 4.879915 0.000000 20 H 2.172239 1.099701 2.514863 4.312033 0.000000 21 H 1.099639 2.172210 4.311178 2.518407 2.511627 22 H 3.272561 2.640955 2.506399 4.393486 2.893849 23 H 2.657844 3.294057 4.408565 2.487090 3.914547 21 22 23 21 H 0.000000 22 H 3.886573 0.000000 23 H 2.921279 2.691954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444593 -1.127279 -0.231764 2 6 0 -0.301342 -0.717008 -1.090529 3 6 0 -0.282606 0.692756 -1.105699 4 6 0 -1.405845 1.152440 -0.246054 5 8 0 -2.073264 0.026766 0.277999 6 8 0 -1.846527 2.240682 0.087026 7 8 0 -1.930834 -2.196915 0.099216 8 6 0 0.982559 0.785233 1.421041 9 6 0 1.399496 1.341099 0.104805 10 6 0 1.345859 -1.369017 0.165157 11 6 0 0.938772 -0.736877 1.450025 12 1 0 1.722600 1.149566 2.187761 13 1 0 -0.015054 1.206833 1.722498 14 1 0 1.639431 -1.111540 2.247696 15 1 0 -0.089006 -1.087712 1.740142 16 6 0 2.326236 0.647501 -0.673867 17 6 0 2.298972 -0.749077 -0.641572 18 1 0 1.163911 -2.452860 0.083273 19 1 0 1.252886 2.424912 -0.030723 20 1 0 2.899380 -1.334702 -1.352835 21 1 0 2.950957 1.175775 -1.408615 22 1 0 0.055726 -1.372385 -1.888158 23 1 0 0.079121 1.319225 -1.924226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215794 0.8805819 0.6746437 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6086511786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.015109 -0.000759 -0.018277 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503639628377E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244106 0.000464880 0.000208509 2 6 -0.000432491 -0.000660108 0.000207294 3 6 0.000321083 -0.000717288 0.001072776 4 6 0.000350604 0.000263085 -0.000630590 5 8 -0.000073508 0.000789544 0.000269807 6 8 -0.000405732 0.000093129 0.000119916 7 8 -0.000342734 -0.000256586 -0.000430604 8 6 0.000566392 0.000658535 -0.000511595 9 6 0.000389662 -0.000668258 0.001390960 10 6 0.000119189 -0.000448683 0.000660993 11 6 -0.000590056 0.000215355 -0.000633239 12 1 0.000207174 0.000041999 -0.000045844 13 1 0.000326435 0.000105987 -0.000040784 14 1 -0.000012085 -0.000014625 -0.000059364 15 1 -0.000026752 0.000106077 -0.000823857 16 6 -0.000504195 0.000502617 -0.000319270 17 6 -0.000376199 0.000030391 -0.000044735 18 1 0.000290611 -0.000025944 -0.000077520 19 1 0.000116578 -0.000391586 -0.000431684 20 1 -0.000146909 -0.000053223 -0.000145851 21 1 0.000020773 0.000250968 0.000150380 22 1 0.000024330 0.000032787 0.000172358 23 1 -0.000066277 -0.000319053 -0.000058054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390960 RMS 0.000415804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033714 RMS 0.000206562 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 16 17 18 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 --- -0.06685 0.00115 0.00322 0.00819 0.01265 Eigenvalues --- 0.01462 0.01841 0.01982 0.02143 0.02259 Eigenvalues --- 0.02483 0.02848 0.03191 0.03380 0.03728 Eigenvalues --- 0.03903 0.04151 0.04535 0.04981 0.05240 Eigenvalues --- 0.05379 0.06512 0.06796 0.07062 0.07255 Eigenvalues --- 0.07616 0.07891 0.08683 0.08803 0.09963 Eigenvalues --- 0.10659 0.11357 0.12491 0.13855 0.15658 Eigenvalues --- 0.15863 0.17087 0.18317 0.19389 0.24396 Eigenvalues --- 0.25004 0.27142 0.27352 0.29484 0.30953 Eigenvalues --- 0.31314 0.31382 0.31481 0.32519 0.32606 Eigenvalues --- 0.32682 0.33051 0.33086 0.33519 0.34081 Eigenvalues --- 0.34215 0.37395 0.37723 0.43434 0.53342 Eigenvalues --- 0.59177 0.96343 1.011651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 R5 D78 1 0.51905 0.50725 -0.16501 -0.14657 -0.14221 D19 D36 D35 D86 D6 1 0.14068 0.13828 0.13700 0.13604 -0.13475 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00190 -0.00401 0.00037 -0.06685 2 R2 -0.02548 -0.01266 0.00024 0.00115 3 R3 0.00053 -0.00575 0.00013 0.00322 4 R4 0.20887 0.09424 -0.00013 0.00819 5 R5 0.06036 -0.14657 0.00005 0.01265 6 R6 -0.27366 0.51905 -0.00010 0.01462 7 R7 0.01112 -0.01144 -0.00009 0.01841 8 R8 0.00537 0.00288 0.00018 0.01982 9 R9 -0.35147 0.50725 -0.00011 0.02143 10 R10 0.01113 -0.00928 -0.00003 0.02259 11 R11 -0.00616 -0.00519 0.00010 0.02483 12 R12 0.00058 -0.00802 0.00002 0.02848 13 R13 0.35514 0.03951 -0.00004 0.03191 14 R14 0.02404 -0.01575 0.00053 0.03380 15 R15 0.00471 -0.01304 -0.00003 0.03728 16 R16 -0.00260 -0.00075 0.00000 0.03903 17 R17 -0.00117 -0.00193 0.00005 0.04151 18 R18 0.05459 -0.11980 -0.00033 0.04535 19 R19 0.00638 -0.00412 -0.00018 0.04981 20 R20 0.01502 -0.02567 -0.00009 0.05240 21 R21 0.05001 -0.12600 0.00016 0.05379 22 R22 0.00638 -0.00485 0.00000 0.06512 23 R23 -0.00202 -0.00234 0.00000 0.06796 24 R24 0.00680 0.00465 -0.00007 0.07062 25 R25 -0.02848 0.08713 0.00006 0.07255 26 R26 -0.00247 -0.00174 -0.00007 0.07616 27 R27 -0.00248 -0.00086 0.00026 0.07891 28 A1 0.00981 -0.00847 -0.00017 0.08683 29 A2 0.00177 0.00577 -0.00041 0.08803 30 A3 -0.05231 0.04178 0.00017 0.09963 31 A4 -0.01161 0.00259 -0.00035 0.10659 32 A5 -0.00819 -0.01808 0.00056 0.11357 33 A6 -0.01564 0.02269 -0.00019 0.12491 34 A7 0.06634 -0.05982 -0.00012 0.13855 35 A8 -0.01885 0.01708 0.00010 0.15658 36 A9 0.02069 -0.02504 0.00013 0.15863 37 A10 -0.04832 0.03493 0.00006 0.17087 38 A11 0.07621 -0.06312 0.00019 0.18317 39 A12 -0.00791 0.01543 -0.00086 0.19389 40 A13 -0.00404 0.00020 0.00018 0.24396 41 A14 -0.04801 0.03277 -0.00001 0.25004 42 A15 0.06552 -0.05111 0.00034 0.27142 43 A16 -0.02756 0.02420 0.00007 0.27352 44 A17 0.09791 -0.08698 0.00011 0.29484 45 A18 -0.00183 -0.00930 0.00081 0.30953 46 A19 -0.00028 0.00759 0.00004 0.31314 47 A20 0.00212 0.00171 -0.00024 0.31382 48 A21 0.01581 -0.01930 -0.00006 0.31481 49 A22 -0.01523 -0.01151 -0.00052 0.32519 50 A23 -0.01284 0.01810 -0.00031 0.32606 51 A24 0.00587 -0.00154 -0.00006 0.32682 52 A25 -0.00251 -0.00043 -0.00015 0.33051 53 A26 0.00163 -0.00981 -0.00018 0.33086 54 A27 0.00488 -0.00339 -0.00158 0.33519 55 A28 0.00413 -0.00450 -0.00005 0.34081 56 A29 0.04514 -0.04670 0.00035 0.34215 57 A30 0.08860 -0.06358 0.00068 0.37395 58 A31 0.01081 -0.01544 0.00046 0.37723 59 A32 -0.04294 0.03049 -0.00003 0.43434 60 A33 -0.00248 0.00391 0.00061 0.53342 61 A34 -0.01085 0.01441 -0.00029 0.59177 62 A35 0.04535 -0.04932 0.00054 0.96343 63 A36 0.06629 -0.06016 -0.00007 1.01165 64 A37 0.04152 -0.03651 0.000001000.00000 65 A38 -0.04180 0.03515 0.000001000.00000 66 A39 -0.00551 0.01217 0.000001000.00000 67 A40 -0.01205 0.00911 0.000001000.00000 68 A41 -0.01879 0.01793 0.000001000.00000 69 A42 0.00399 -0.01536 0.000001000.00000 70 A43 0.01364 -0.01370 0.000001000.00000 71 A44 0.00313 -0.01832 0.000001000.00000 72 A45 -0.00019 0.02183 0.000001000.00000 73 A46 -0.00095 0.00654 0.000001000.00000 74 A47 -0.09288 0.05505 0.000001000.00000 75 A48 -0.11006 0.06261 0.000001000.00000 76 A49 -0.01556 0.01532 0.000001000.00000 77 A50 -0.00643 0.01066 0.000001000.00000 78 A51 0.02468 -0.02441 0.000001000.00000 79 A52 -0.02021 0.02446 0.000001000.00000 80 A53 -0.00389 0.00623 0.000001000.00000 81 A54 0.02711 -0.02821 0.000001000.00000 82 D1 0.00624 0.03139 0.000001000.00000 83 D2 0.05021 -0.01262 0.000001000.00000 84 D3 0.17631 -0.11970 0.000001000.00000 85 D4 0.00266 0.01634 0.000001000.00000 86 D5 0.04663 -0.02768 0.000001000.00000 87 D6 0.17274 -0.13475 0.000001000.00000 88 D7 -0.06085 0.03297 0.000001000.00000 89 D8 0.10923 -0.11812 0.000001000.00000 90 D9 -0.00814 -0.03616 0.000001000.00000 91 D10 -0.00536 -0.02428 0.000001000.00000 92 D11 0.06986 -0.04371 0.000001000.00000 93 D12 0.06799 -0.03666 0.000001000.00000 94 D13 -0.00158 -0.01470 0.000001000.00000 95 D14 0.06731 -0.06575 0.000001000.00000 96 D15 0.17055 -0.16501 0.000001000.00000 97 D16 -0.07811 0.05338 0.000001000.00000 98 D17 -0.00922 0.00233 0.000001000.00000 99 D18 0.09401 -0.09693 0.000001000.00000 100 D19 -0.17279 0.14068 0.000001000.00000 101 D20 -0.10390 0.08963 0.000001000.00000 102 D21 -0.00066 -0.00963 0.000001000.00000 103 D22 -0.01652 0.01322 0.000001000.00000 104 D23 0.00433 -0.00154 0.000001000.00000 105 D24 -0.00106 0.00504 0.000001000.00000 106 D25 -0.00088 0.00655 0.000001000.00000 107 D26 0.01997 -0.00822 0.000001000.00000 108 D27 0.01459 -0.00164 0.000001000.00000 109 D28 -0.01828 0.01365 0.000001000.00000 110 D29 0.00257 -0.00112 0.000001000.00000 111 D30 -0.00282 0.00547 0.000001000.00000 112 D31 -0.00381 -0.00661 0.000001000.00000 113 D32 -0.00035 -0.00532 0.000001000.00000 114 D33 -0.02316 0.00884 0.000001000.00000 115 D34 -0.01970 0.01012 0.000001000.00000 116 D35 -0.17218 0.13700 0.000001000.00000 117 D36 -0.16872 0.13828 0.000001000.00000 118 D37 0.00976 -0.00530 0.000001000.00000 119 D38 -0.00688 0.00398 0.000001000.00000 120 D39 -0.00069 0.00520 0.000001000.00000 121 D40 0.02670 -0.00929 0.000001000.00000 122 D41 0.01006 -0.00001 0.000001000.00000 123 D42 0.01625 0.00120 0.000001000.00000 124 D43 0.02374 -0.00631 0.000001000.00000 125 D44 0.00710 0.00297 0.000001000.00000 126 D45 0.01330 0.00419 0.000001000.00000 127 D46 0.00746 0.02665 0.000001000.00000 128 D47 -0.03267 0.04686 0.000001000.00000 129 D48 0.00474 0.02562 0.000001000.00000 130 D49 -0.03539 0.04583 0.000001000.00000 131 D50 -0.05026 0.01559 0.000001000.00000 132 D51 0.01923 0.01749 0.000001000.00000 133 D52 -0.10126 0.11266 0.000001000.00000 134 D53 0.05522 -0.02426 0.000001000.00000 135 D54 0.01737 0.01534 0.000001000.00000 136 D55 -0.10313 0.11051 0.000001000.00000 137 D56 0.05336 -0.02641 0.000001000.00000 138 D57 0.02421 0.00893 0.000001000.00000 139 D58 -0.09628 0.10410 0.000001000.00000 140 D59 0.06020 -0.03282 0.000001000.00000 141 D60 -0.04528 0.01873 0.000001000.00000 142 D61 -0.05074 -0.00367 0.000001000.00000 143 D62 -0.04179 -0.01249 0.000001000.00000 144 D63 -0.04555 0.01580 0.000001000.00000 145 D64 -0.05100 -0.00660 0.000001000.00000 146 D65 -0.04206 -0.01542 0.000001000.00000 147 D66 -0.05427 0.02888 0.000001000.00000 148 D67 -0.05972 0.00648 0.000001000.00000 149 D68 -0.05078 -0.00234 0.000001000.00000 150 D69 0.04149 -0.04311 0.000001000.00000 151 D70 0.06215 -0.03468 0.000001000.00000 152 D71 0.13885 -0.12970 0.000001000.00000 153 D72 0.15951 -0.12127 0.000001000.00000 154 D73 -0.02347 0.01146 0.000001000.00000 155 D74 -0.00281 0.01989 0.000001000.00000 156 D75 0.07589 -0.05029 0.000001000.00000 157 D76 0.08047 -0.02945 0.000001000.00000 158 D77 0.07997 -0.03847 0.000001000.00000 159 D78 0.17092 -0.14221 0.000001000.00000 160 D79 0.17549 -0.12137 0.000001000.00000 161 D80 0.17500 -0.13039 0.000001000.00000 162 D81 0.00551 0.01458 0.000001000.00000 163 D82 0.01009 0.03543 0.000001000.00000 164 D83 0.00959 0.02641 0.000001000.00000 165 D84 -0.06031 0.04877 0.000001000.00000 166 D85 -0.08285 0.03521 0.000001000.00000 167 D86 -0.14540 0.13604 0.000001000.00000 168 D87 -0.16794 0.12247 0.000001000.00000 169 D88 0.02666 -0.02906 0.000001000.00000 170 D89 0.00412 -0.04263 0.000001000.00000 171 D90 -0.04160 0.00349 0.000001000.00000 172 D91 0.02778 0.00046 0.000001000.00000 173 D92 -0.02711 -0.02525 0.000001000.00000 174 D93 0.04227 -0.02829 0.000001000.00000 175 D94 -0.03018 -0.01828 0.000001000.00000 176 D95 0.03921 -0.02131 0.000001000.00000 177 D96 -0.01486 0.00144 0.000001000.00000 178 D97 0.00449 0.01845 0.000001000.00000 179 D98 -0.03240 -0.01040 0.000001000.00000 180 D99 -0.01305 0.00661 0.000001000.00000 RFO step: Lambda0=2.004231152D-06 Lambda=-9.57009140D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499398 RMS(Int)= 0.00013512 Iteration 2 RMS(Cart)= 0.00015069 RMS(Int)= 0.00005019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81107 0.00070 0.00000 0.00278 0.00273 2.81380 R2 2.66371 0.00000 0.00000 -0.00071 -0.00078 2.66293 R3 2.30678 -0.00046 0.00000 -0.00068 -0.00068 2.30610 R4 4.52257 0.00039 0.00000 0.03608 0.03620 4.55877 R5 2.66446 -0.00028 0.00000 0.00081 0.00079 2.66525 R6 4.10342 -0.00001 0.00000 -0.00401 -0.00407 4.09935 R7 2.06424 0.00014 0.00000 0.00071 0.00071 2.06496 R8 2.81053 0.00082 0.00000 0.00238 0.00237 2.81289 R9 4.10342 0.00007 0.00000 -0.00166 -0.00167 4.10175 R10 2.06430 0.00024 0.00000 0.00076 0.00076 2.06506 R11 2.66393 0.00030 0.00000 0.00013 0.00008 2.66401 R12 2.30625 0.00032 0.00000 0.00043 0.00043 2.30668 R13 5.11177 0.00029 0.00000 0.09639 0.09635 5.20812 R14 2.81265 0.00103 0.00000 0.00404 0.00409 2.81674 R15 2.87808 -0.00085 0.00000 -0.00274 -0.00272 2.87536 R16 2.12815 0.00004 0.00000 0.00001 0.00001 2.12816 R17 2.12445 -0.00013 0.00000 -0.00024 -0.00024 2.12421 R18 2.63632 -0.00097 0.00000 -0.00224 -0.00222 2.63410 R19 2.08257 0.00006 0.00000 0.00038 0.00038 2.08295 R20 2.81322 0.00077 0.00000 0.00372 0.00368 2.81690 R21 2.63450 -0.00006 0.00000 0.00118 0.00120 2.63570 R22 2.08258 0.00019 0.00000 0.00066 0.00066 2.08324 R23 2.12758 0.00004 0.00000 0.00066 0.00066 2.12824 R24 2.12423 0.00018 0.00000 -0.00009 0.00001 2.12424 R25 2.64036 -0.00029 0.00000 -0.00191 -0.00187 2.63848 R26 2.07802 -0.00018 0.00000 -0.00054 -0.00054 2.07747 R27 2.07813 -0.00015 0.00000 -0.00056 -0.00056 2.07757 A1 1.90259 0.00022 0.00000 0.00103 0.00101 1.90361 A2 2.35228 0.00014 0.00000 0.00137 0.00137 2.35365 A3 1.60659 0.00022 0.00000 0.00432 0.00417 1.61076 A4 2.02828 -0.00036 0.00000 -0.00240 -0.00238 2.02590 A5 1.58750 -0.00021 0.00000 -0.02504 -0.02493 1.56257 A6 1.86731 0.00003 0.00000 -0.00029 -0.00032 1.86698 A7 1.73792 -0.00020 0.00000 0.00269 0.00267 1.74059 A8 2.10283 0.00007 0.00000 -0.00064 -0.00059 2.10224 A9 1.87168 0.00006 0.00000 0.00337 0.00333 1.87501 A10 2.19899 -0.00005 0.00000 -0.00048 -0.00048 2.19851 A11 1.56494 0.00004 0.00000 -0.00284 -0.00282 1.56212 A12 1.86793 -0.00016 0.00000 -0.00116 -0.00114 1.86679 A13 1.87846 -0.00010 0.00000 -0.00370 -0.00382 1.87464 A14 2.19675 0.00009 0.00000 0.00162 0.00162 2.19837 A15 1.74218 0.00000 0.00000 -0.00414 -0.00416 1.73801 A16 2.10126 0.00010 0.00000 0.00081 0.00080 2.10206 A17 1.56076 0.00005 0.00000 0.00472 0.00481 1.56557 A18 1.90248 0.00020 0.00000 0.00142 0.00136 1.90383 A19 2.35472 -0.00012 0.00000 -0.00117 -0.00114 2.35358 A20 2.02598 -0.00008 0.00000 -0.00024 -0.00021 2.02577 A21 1.88406 -0.00028 0.00000 -0.00079 -0.00074 1.88332 A22 1.75447 -0.00005 0.00000 0.00996 0.00978 1.76424 A23 1.98027 0.00002 0.00000 0.00033 0.00024 1.98052 A24 1.87253 0.00012 0.00000 0.00236 0.00241 1.87493 A25 1.92374 0.00018 0.00000 0.00141 0.00142 1.92516 A26 1.90631 -0.00017 0.00000 -0.00153 -0.00152 1.90479 A27 1.92216 -0.00017 0.00000 -0.00260 -0.00257 1.91960 A28 1.85380 0.00003 0.00000 0.00012 0.00010 1.85390 A29 1.73603 0.00012 0.00000 0.00239 0.00234 1.73837 A30 1.62582 -0.00015 0.00000 -0.00399 -0.00398 1.62184 A31 1.69313 0.00016 0.00000 0.00601 0.00603 1.69916 A32 2.08748 0.00007 0.00000 0.00290 0.00289 2.09037 A33 2.02503 -0.00007 0.00000 -0.00173 -0.00173 2.02331 A34 2.10445 -0.00005 0.00000 -0.00283 -0.00281 2.10164 A35 1.73571 0.00015 0.00000 0.00435 0.00428 1.73998 A36 1.62128 -0.00025 0.00000 0.00106 0.00106 1.62234 A37 1.69824 0.00010 0.00000 0.00144 0.00150 1.69974 A38 2.09158 -0.00001 0.00000 -0.00265 -0.00265 2.08894 A39 2.02260 -0.00009 0.00000 -0.00005 -0.00008 2.02252 A40 2.10274 0.00011 0.00000 0.00008 0.00008 2.10283 A41 1.98241 -0.00013 0.00000 -0.00147 -0.00157 1.98084 A42 1.90516 -0.00010 0.00000 -0.00158 -0.00157 1.90360 A43 1.92103 0.00005 0.00000 -0.00042 -0.00031 1.92073 A44 1.87550 0.00009 0.00000 -0.00135 -0.00132 1.87417 A45 1.91798 0.00008 0.00000 0.00449 0.00447 1.92244 A46 1.85698 0.00002 0.00000 0.00037 0.00033 1.85731 A47 1.88641 -0.00016 0.00000 -0.01972 -0.01987 1.86654 A48 1.98515 0.00000 0.00000 -0.03109 -0.03094 1.95421 A49 2.06131 0.00012 0.00000 0.00013 0.00010 2.06141 A50 2.10772 -0.00001 0.00000 -0.00031 -0.00030 2.10742 A51 2.10217 -0.00009 0.00000 -0.00034 -0.00033 2.10184 A52 2.06144 0.00004 0.00000 -0.00046 -0.00049 2.06095 A53 2.10683 0.00012 0.00000 0.00122 0.00123 2.10806 A54 2.10213 -0.00015 0.00000 -0.00069 -0.00068 2.10145 D1 -0.02317 0.00011 0.00000 0.01049 0.01054 -0.01263 D2 1.92213 0.00010 0.00000 0.01513 0.01511 1.93724 D3 -2.69772 0.00004 0.00000 0.01326 0.01327 -2.68445 D4 3.10932 0.00011 0.00000 0.01026 0.01031 3.11963 D5 -1.22857 0.00010 0.00000 0.01490 0.01489 -1.21368 D6 0.43477 0.00004 0.00000 0.01303 0.01305 0.44781 D7 -1.54396 0.00005 0.00000 -0.02065 -0.02062 -1.56458 D8 2.06467 -0.00002 0.00000 -0.01788 -0.01789 2.04678 D9 0.02778 -0.00010 0.00000 -0.00729 -0.00733 0.02045 D10 -3.10661 -0.00011 0.00000 -0.00713 -0.00717 -3.11378 D11 0.04860 -0.00005 0.00000 0.02795 0.02780 0.07640 D12 2.40250 0.00010 0.00000 0.02790 0.02791 2.43042 D13 0.00933 -0.00008 0.00000 -0.00923 -0.00925 0.00007 D14 1.86854 -0.00019 0.00000 -0.01592 -0.01599 1.85256 D15 -2.62539 -0.00015 0.00000 -0.01187 -0.01192 -2.63731 D16 -1.84206 0.00011 0.00000 -0.01351 -0.01348 -1.85554 D17 0.01716 0.00000 0.00000 -0.02020 -0.02021 -0.00305 D18 1.80641 0.00004 0.00000 -0.01615 -0.01614 1.79026 D19 2.65076 0.00003 0.00000 -0.01225 -0.01222 2.63855 D20 -1.77320 -0.00007 0.00000 -0.01894 -0.01895 -1.79215 D21 0.01605 -0.00004 0.00000 -0.01489 -0.01489 0.00116 D22 -0.88152 0.00012 0.00000 0.01350 0.01358 -0.86793 D23 -2.99152 0.00016 0.00000 0.01530 0.01538 -2.97615 D24 1.17579 0.00008 0.00000 0.01484 0.01489 1.19068 D25 1.06034 0.00009 0.00000 0.01528 0.01531 1.07565 D26 -1.04967 0.00013 0.00000 0.01708 0.01711 -1.03257 D27 3.11764 0.00005 0.00000 0.01661 0.01662 3.13426 D28 -2.99154 0.00006 0.00000 0.01445 0.01448 -2.97706 D29 1.18163 0.00010 0.00000 0.01625 0.01627 1.19791 D30 -0.93424 0.00002 0.00000 0.01578 0.01579 -0.91845 D31 0.00741 0.00002 0.00000 0.00509 0.00509 0.01250 D32 -3.13824 0.00009 0.00000 0.00780 0.00775 -3.13049 D33 -1.94715 0.00017 0.00000 0.01113 0.01126 -1.93589 D34 1.19039 0.00025 0.00000 0.01384 0.01391 1.20430 D35 2.67541 0.00009 0.00000 0.00787 0.00791 2.68332 D36 -0.47024 0.00016 0.00000 0.01058 0.01057 -0.45967 D37 -1.08797 0.00007 0.00000 0.01646 0.01647 -1.07150 D38 1.01891 0.00013 0.00000 0.01893 0.01891 1.03781 D39 3.13662 0.00007 0.00000 0.01618 0.01617 -3.13039 D40 0.85836 -0.00013 0.00000 0.01234 0.01236 0.87072 D41 2.96524 -0.00007 0.00000 0.01481 0.01480 2.98004 D42 -1.20024 -0.00013 0.00000 0.01207 0.01206 -1.18817 D43 2.96637 -0.00002 0.00000 0.01372 0.01373 2.98010 D44 -1.20994 0.00004 0.00000 0.01618 0.01617 -1.19377 D45 0.90777 -0.00002 0.00000 0.01344 0.01343 0.92121 D46 -0.02194 0.00005 0.00000 0.00152 0.00154 -0.02041 D47 1.09186 0.00008 0.00000 -0.01412 -0.01422 1.07764 D48 3.12284 0.00000 0.00000 -0.00062 -0.00056 3.12229 D49 -2.04653 0.00003 0.00000 -0.01625 -0.01631 -2.06284 D50 -0.32943 -0.00003 0.00000 0.01352 0.01355 -0.31587 D51 1.14281 -0.00006 0.00000 0.01431 0.01431 1.15712 D52 -0.58753 0.00002 0.00000 0.01682 0.01684 -0.57069 D53 2.93449 0.00017 0.00000 0.02201 0.02201 2.95649 D54 -3.03324 -0.00018 0.00000 0.01422 0.01422 -3.01903 D55 1.51960 -0.00010 0.00000 0.01673 0.01675 1.53635 D56 -1.24156 0.00005 0.00000 0.02192 0.02191 -1.21965 D57 -1.02203 0.00002 0.00000 0.01640 0.01641 -1.00562 D58 -2.75237 0.00010 0.00000 0.01891 0.01894 -2.73343 D59 0.76965 0.00025 0.00000 0.02410 0.02411 0.79376 D60 0.01892 0.00005 0.00000 -0.02469 -0.02467 -0.00574 D61 2.11124 0.00001 0.00000 -0.02848 -0.02846 2.08278 D62 -2.13990 -0.00001 0.00000 -0.02919 -0.02915 -2.16905 D63 -2.06905 0.00000 0.00000 -0.02683 -0.02681 -2.09586 D64 0.02327 -0.00004 0.00000 -0.03062 -0.03061 -0.00734 D65 2.05532 -0.00005 0.00000 -0.03133 -0.03130 2.02402 D66 2.18462 0.00016 0.00000 -0.02460 -0.02460 2.16002 D67 -2.00625 0.00012 0.00000 -0.02839 -0.02840 -2.03464 D68 0.02579 0.00011 0.00000 -0.02910 -0.02908 -0.00329 D69 -1.19093 -0.00018 0.00000 -0.00241 -0.00237 -1.19330 D70 1.78564 -0.00012 0.00000 -0.00596 -0.00593 1.77971 D71 0.60245 -0.00011 0.00000 -0.00146 -0.00148 0.60097 D72 -2.70416 -0.00005 0.00000 -0.00501 -0.00504 -2.70921 D73 -2.93712 -0.00027 0.00000 -0.00657 -0.00656 -2.94368 D74 0.03945 -0.00021 0.00000 -0.01013 -0.01013 0.02933 D75 -1.16730 0.00000 0.00000 0.01663 0.01666 -1.15063 D76 3.00681 0.00015 0.00000 0.02049 0.02054 3.02734 D77 0.99319 0.00004 0.00000 0.01846 0.01855 1.01174 D78 0.55856 -0.00021 0.00000 0.01984 0.01982 0.57837 D79 -1.55052 -0.00006 0.00000 0.02369 0.02369 -1.52684 D80 2.71904 -0.00018 0.00000 0.02166 0.02170 2.74074 D81 -2.96399 -0.00016 0.00000 0.01267 0.01267 -2.95131 D82 1.21012 -0.00001 0.00000 0.01652 0.01654 1.22666 D83 -0.80350 -0.00013 0.00000 0.01449 0.01456 -0.78894 D84 1.19602 0.00007 0.00000 0.00030 0.00025 1.19627 D85 -1.77518 0.00003 0.00000 -0.00003 -0.00008 -1.77527 D86 -0.59503 0.00005 0.00000 -0.00492 -0.00489 -0.59993 D87 2.71695 0.00001 0.00000 -0.00526 -0.00523 2.71173 D88 2.94516 0.00004 0.00000 0.00264 0.00266 2.94782 D89 -0.02604 0.00001 0.00000 0.00231 0.00233 -0.02371 D90 1.47053 0.00011 0.00000 -0.01877 -0.01871 1.45182 D91 0.89311 0.00020 0.00000 -0.00351 -0.00364 0.88946 D92 -0.72533 0.00018 0.00000 -0.01979 -0.01967 -0.74500 D93 -1.30275 0.00027 0.00000 -0.00452 -0.00460 -1.30735 D94 -2.75066 0.00003 0.00000 -0.02067 -0.02055 -2.77121 D95 2.95510 0.00011 0.00000 -0.00540 -0.00548 2.94962 D96 0.00182 0.00004 0.00000 -0.00428 -0.00428 -0.00246 D97 2.97350 0.00011 0.00000 -0.00375 -0.00376 2.96974 D98 -2.97529 -0.00002 0.00000 -0.00074 -0.00073 -2.97603 D99 -0.00362 0.00004 0.00000 -0.00021 -0.00021 -0.00382 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.069935 0.001800 NO RMS Displacement 0.015017 0.001200 NO Predicted change in Energy=-4.864711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982558 5.365647 0.465076 2 6 0 -2.998465 3.938137 0.888259 3 6 0 -4.243444 3.405651 0.493692 4 6 0 -4.994299 4.504791 -0.172490 5 8 0 -4.195762 5.666477 -0.185603 6 8 0 -6.097773 4.606611 -0.684292 7 8 0 -2.185428 6.284224 0.565172 8 6 0 -3.338040 3.126639 -2.173648 9 6 0 -3.886934 2.121547 -1.219574 10 6 0 -1.494908 3.140357 -0.456605 11 6 0 -1.992731 3.695495 -1.747342 12 1 0 -3.223993 2.617263 -3.171545 13 1 0 -4.075804 3.960356 -2.329169 14 1 0 -1.225088 3.454825 -2.535481 15 1 0 -2.048971 4.816750 -1.690563 16 6 0 -3.017986 1.294889 -0.509263 17 6 0 -1.785907 1.819886 -0.114542 18 1 0 -0.624202 3.653284 -0.016071 19 1 0 -4.932991 1.817861 -1.388389 20 1 0 -1.141061 1.263569 0.580710 21 1 0 -3.353872 0.318583 -0.131664 22 1 0 -2.399327 3.606237 1.739686 23 1 0 -4.777683 2.589792 0.986779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489000 0.000000 3 C 2.330716 1.410389 0.000000 4 C 2.279180 2.330158 1.488519 0.000000 5 O 1.409164 2.360902 2.361155 1.409734 0.000000 6 O 3.406134 3.539136 2.503695 1.220641 2.233754 7 O 1.220336 2.503904 3.539311 3.405919 2.233095 8 C 3.478849 3.185767 2.830602 2.940600 3.337482 9 C 3.765651 2.921016 2.170553 2.828868 3.705536 10 C 2.830992 2.169284 2.920255 3.766714 3.708009 11 C 2.943461 2.831390 3.189350 3.484900 3.343223 12 H 4.564747 4.275228 3.885202 3.961196 4.376973 13 H 3.313281 3.393080 2.881726 2.406513 2.742282 14 H 3.967781 3.885929 4.276538 4.570897 4.386140 15 H 2.412396 2.885103 3.402628 3.328186 2.756021 16 C 4.185889 2.990019 2.638747 3.784534 4.539019 17 C 3.786866 2.638730 2.987321 4.184000 4.539682 18 H 2.953901 2.556575 3.663344 4.455028 4.103379 19 H 4.452674 3.663480 2.557104 2.949875 4.099030 20 H 4.497947 3.270757 3.771057 5.091196 5.413320 21 H 5.095765 3.777264 3.272979 4.496332 5.414024 22 H 2.249514 1.092727 2.234615 3.346296 3.343427 23 H 3.346643 2.234582 1.092782 2.249010 3.343517 6 7 8 9 10 6 O 0.000000 7 O 4.436439 0.000000 8 C 3.467654 4.335895 0.000000 9 C 3.368958 4.838214 1.490554 0.000000 10 C 4.836125 3.377091 2.519039 2.709591 0.000000 11 C 4.337232 3.476546 1.521575 2.518702 1.490641 12 H 4.289819 5.337440 1.126175 2.120240 3.261021 13 H 2.685447 4.165464 1.124085 2.155943 3.292403 14 H 5.338218 4.306019 2.168685 3.254945 2.119769 15 H 4.177265 2.694520 2.179804 3.296067 2.154050 16 C 4.525840 5.171173 2.495580 1.393906 2.393385 17 C 5.165525 4.533425 2.890785 2.392992 1.394751 18 H 5.596010 3.114019 3.506766 3.800007 1.102403 19 H 3.103159 5.595882 2.207578 1.102251 3.799688 20 H 6.111069 5.128150 3.985503 3.393665 2.173376 21 H 5.120700 6.118800 3.472049 2.172183 3.394663 22 H 4.533754 2.932039 4.052823 3.629669 2.420478 23 H 2.933032 4.532810 3.514125 2.425011 3.628097 11 12 13 14 15 11 C 0.000000 12 H 2.169549 0.000000 13 H 2.178960 1.799744 0.000000 14 H 1.126215 2.258696 2.902534 0.000000 15 H 1.124099 2.900298 2.291131 1.802084 0.000000 16 C 2.889100 2.979741 3.396432 3.461989 3.839005 17 C 2.495341 3.471191 3.837944 2.974641 3.396209 18 H 2.207250 4.217732 4.166326 2.597668 2.487476 19 H 3.507062 2.596028 2.492011 4.212364 4.171596 20 H 3.472670 4.500056 4.934853 3.810421 4.313707 21 H 3.983297 3.813354 4.314246 4.488437 4.936237 22 H 3.511788 5.077237 4.414924 4.436081 3.654408 23 H 4.056348 4.439185 3.656035 5.076960 4.424180 16 17 18 19 20 16 C 0.000000 17 C 1.396226 0.000000 18 H 3.396390 2.172695 0.000000 19 H 2.171084 3.395118 4.880337 0.000000 20 H 2.170684 1.099404 2.516750 4.308517 0.000000 21 H 1.099351 2.170879 4.310996 2.514121 2.509384 22 H 3.283724 2.646790 2.497191 4.404837 2.900785 23 H 2.647914 3.279693 4.403194 2.502283 3.892143 21 22 23 21 H 0.000000 22 H 3.901509 0.000000 23 H 2.904572 2.693809 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426694 -1.138222 -0.237064 2 6 0 -0.291670 -0.706224 -1.098587 3 6 0 -0.289990 0.704162 -1.100639 4 6 0 -1.423615 1.140954 -0.240525 5 8 0 -2.075580 0.002674 0.275817 6 8 0 -1.882998 2.220791 0.095460 7 8 0 -1.894162 -2.215634 0.094409 8 6 0 0.960163 0.758697 1.438346 9 6 0 1.372140 1.353390 0.135132 10 6 0 1.371511 -1.356200 0.133141 11 6 0 0.964037 -0.762873 1.438490 12 1 0 1.679938 1.129790 2.220960 13 1 0 -0.053784 1.140323 1.738078 14 1 0 1.691738 -1.128871 2.216214 15 1 0 -0.046557 -1.150794 1.741500 16 6 0 2.311496 0.697463 -0.658811 17 6 0 2.310577 -0.698760 -0.661378 18 1 0 1.210909 -2.441651 0.026857 19 1 0 1.211777 2.438686 0.028478 20 1 0 2.919773 -1.254231 -1.388717 21 1 0 2.924026 1.255139 -1.381567 22 1 0 0.067027 -1.349584 -1.905729 23 1 0 0.069352 1.344220 -1.910189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211626 0.8802019 0.6750067 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5616568553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.007084 -0.000209 -0.007198 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504058203039E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173721 -0.000640507 0.000674743 2 6 0.000032591 0.000013379 -0.000338585 3 6 0.000110302 0.000272549 0.000073417 4 6 -0.000084039 -0.000272814 -0.000386404 5 8 -0.000341901 -0.000189570 0.000098549 6 8 0.000120007 -0.000025761 0.000243717 7 8 0.000502456 0.000178512 -0.000127303 8 6 -0.000378335 -0.000478046 0.000183228 9 6 -0.000608051 0.000979980 -0.000586116 10 6 -0.000120528 0.000295147 -0.000253662 11 6 0.000508310 -0.000251445 0.000647151 12 1 -0.000070101 -0.000163956 0.000129076 13 1 -0.000081535 -0.000135719 -0.000016939 14 1 0.000100950 0.000164568 0.000195392 15 1 0.000088893 -0.000091689 -0.000214506 16 6 0.000011856 -0.000264452 0.000153011 17 6 0.000357029 0.000563780 0.000041556 18 1 -0.000014047 -0.000124723 -0.000191013 19 1 0.000029118 0.000002476 -0.000284232 20 1 0.000095901 -0.000021612 -0.000026610 21 1 -0.000032213 -0.000094495 0.000112816 22 1 -0.000122448 0.000162804 -0.000002850 23 1 0.000069506 0.000121594 -0.000124436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979980 RMS 0.000291241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735746 RMS 0.000141414 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 16 17 18 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 --- -0.06312 0.00083 0.00333 0.00841 0.01244 Eigenvalues --- 0.01417 0.01820 0.01982 0.02130 0.02260 Eigenvalues --- 0.02443 0.02851 0.03196 0.03388 0.03719 Eigenvalues --- 0.03898 0.04123 0.04521 0.04982 0.05213 Eigenvalues --- 0.05379 0.06495 0.06788 0.07057 0.07250 Eigenvalues --- 0.07621 0.07891 0.08666 0.08810 0.09963 Eigenvalues --- 0.10637 0.11385 0.12474 0.13835 0.15652 Eigenvalues --- 0.15861 0.17086 0.18364 0.19382 0.24395 Eigenvalues --- 0.25002 0.27155 0.27385 0.29465 0.30989 Eigenvalues --- 0.31314 0.31382 0.31482 0.32561 0.32632 Eigenvalues --- 0.32682 0.33051 0.33089 0.33528 0.34081 Eigenvalues --- 0.34214 0.37389 0.37704 0.43413 0.53355 Eigenvalues --- 0.59277 0.96349 1.011661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D78 R5 1 0.52316 0.50632 -0.16206 -0.14545 -0.14259 D19 D86 D80 D36 D6 1 0.14221 0.13792 -0.13441 0.13356 -0.13340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00195 -0.00165 -0.00010 -0.06312 2 R2 -0.02517 -0.01117 0.00007 0.00083 3 R3 0.00056 -0.00599 0.00000 0.00333 4 R4 0.20229 0.08001 -0.00001 0.00841 5 R5 0.06198 -0.14259 0.00009 0.01244 6 R6 -0.28163 0.52316 0.00007 0.01417 7 R7 0.01145 -0.01095 0.00000 0.01820 8 R8 0.00533 0.00403 0.00007 0.01982 9 R9 -0.35642 0.50632 0.00002 0.02130 10 R10 0.01146 -0.00840 -0.00006 0.02260 11 R11 -0.00650 -0.00546 0.00016 0.02443 12 R12 0.00050 -0.00735 0.00004 0.02851 13 R13 0.34229 0.02872 -0.00015 0.03196 14 R14 0.02501 -0.01336 0.00018 0.03388 15 R15 0.00508 -0.01475 -0.00007 0.03719 16 R16 -0.00270 -0.00021 0.00003 0.03898 17 R17 -0.00121 -0.00195 0.00007 0.04123 18 R18 0.05591 -0.11686 -0.00001 0.04521 19 R19 0.00657 -0.00395 -0.00015 0.04982 20 R20 0.01486 -0.02258 0.00009 0.05213 21 R21 0.05117 -0.12300 0.00002 0.05379 22 R22 0.00653 -0.00451 0.00003 0.06495 23 R23 -0.00221 -0.00263 0.00016 0.06788 24 R24 0.00708 0.00400 -0.00005 0.07057 25 R25 -0.02883 0.08521 -0.00001 0.07250 26 R26 -0.00250 -0.00193 -0.00023 0.07621 27 R27 -0.00251 -0.00039 -0.00004 0.07891 28 A1 0.00981 -0.00947 0.00000 0.08666 29 A2 0.00131 0.00717 0.00023 0.08810 30 A3 -0.05550 0.04141 -0.00012 0.09963 31 A4 -0.01114 0.00221 -0.00043 0.10637 32 A5 -0.00309 -0.01943 0.00010 0.11385 33 A6 -0.01632 0.02286 -0.00013 0.12474 34 A7 0.06734 -0.05723 -0.00021 0.13835 35 A8 -0.01906 0.01674 -0.00005 0.15652 36 A9 0.02018 -0.02744 0.00001 0.15861 37 A10 -0.04921 0.03573 -0.00007 0.17086 38 A11 0.07821 -0.06352 -0.00005 0.18364 39 A12 -0.00745 0.01411 0.00050 0.19382 40 A13 -0.00305 0.00148 -0.00022 0.24395 41 A14 -0.04927 0.03135 -0.00010 0.25002 42 A15 0.06648 -0.05310 0.00030 0.27155 43 A16 -0.02785 0.02552 -0.00014 0.27385 44 A17 0.09895 -0.08437 -0.00050 0.29465 45 A18 -0.00228 -0.00825 -0.00066 0.30989 46 A19 -0.00013 0.00613 0.00000 0.31314 47 A20 0.00242 0.00211 0.00008 0.31382 48 A21 0.01643 -0.01849 -0.00004 0.31482 49 A22 -0.01823 -0.01141 0.00031 0.32561 50 A23 -0.01291 0.01741 -0.00007 0.32632 51 A24 0.00578 0.00037 0.00010 0.32682 52 A25 -0.00297 -0.00010 0.00005 0.33051 53 A26 0.00191 -0.01061 0.00002 0.33089 54 A27 0.00499 -0.00446 0.00088 0.33528 55 A28 0.00440 -0.00407 0.00008 0.34081 56 A29 0.04530 -0.04757 -0.00014 0.34214 57 A30 0.08875 -0.06223 -0.00058 0.37389 58 A31 0.01325 -0.01663 -0.00048 0.37704 59 A32 -0.04379 0.03104 0.00039 0.43413 60 A33 -0.00296 0.00399 -0.00020 0.53355 61 A34 -0.01131 0.01466 -0.00004 0.59277 62 A35 0.04522 -0.05256 -0.00045 0.96349 63 A36 0.06723 -0.05829 0.00019 1.01166 64 A37 0.04330 -0.03834 0.000001000.00000 65 A38 -0.04265 0.03679 0.000001000.00000 66 A39 -0.00601 0.01305 0.000001000.00000 67 A40 -0.01286 0.00886 0.000001000.00000 68 A41 -0.01933 0.01870 0.000001000.00000 69 A42 0.00438 -0.01690 0.000001000.00000 70 A43 0.01419 -0.01350 0.000001000.00000 71 A44 0.00367 -0.01684 0.000001000.00000 72 A45 -0.00114 0.01955 0.000001000.00000 73 A46 -0.00090 0.00788 0.000001000.00000 74 A47 -0.08960 0.06188 0.000001000.00000 75 A48 -0.10394 0.06584 0.000001000.00000 76 A49 -0.01576 0.01491 0.000001000.00000 77 A50 -0.00644 0.01116 0.000001000.00000 78 A51 0.02529 -0.02406 0.000001000.00000 79 A52 -0.02022 0.02460 0.000001000.00000 80 A53 -0.00416 0.00629 0.000001000.00000 81 A54 0.02768 -0.02833 0.000001000.00000 82 D1 0.00580 0.03071 0.000001000.00000 83 D2 0.04951 -0.01490 0.000001000.00000 84 D3 0.17843 -0.12086 0.000001000.00000 85 D4 0.00214 0.01817 0.000001000.00000 86 D5 0.04584 -0.02744 0.000001000.00000 87 D6 0.17476 -0.13340 0.000001000.00000 88 D7 -0.05744 0.03248 0.000001000.00000 89 D8 0.11519 -0.11909 0.000001000.00000 90 D9 -0.00825 -0.03625 0.000001000.00000 91 D10 -0.00541 -0.02640 0.000001000.00000 92 D11 0.06311 -0.03793 0.000001000.00000 93 D12 0.06270 -0.03052 0.000001000.00000 94 D13 -0.00087 -0.01325 0.000001000.00000 95 D14 0.06956 -0.06651 0.000001000.00000 96 D15 0.17450 -0.16206 0.000001000.00000 97 D16 -0.07813 0.05289 0.000001000.00000 98 D17 -0.00770 -0.00037 0.000001000.00000 99 D18 0.09723 -0.09592 0.000001000.00000 100 D19 -0.17452 0.14221 0.000001000.00000 101 D20 -0.10409 0.08895 0.000001000.00000 102 D21 0.00084 -0.00661 0.000001000.00000 103 D22 -0.01852 0.01854 0.000001000.00000 104 D23 0.00254 0.00264 0.000001000.00000 105 D24 -0.00269 0.00962 0.000001000.00000 106 D25 -0.00293 0.01195 0.000001000.00000 107 D26 0.01813 -0.00395 0.000001000.00000 108 D27 0.01290 0.00302 0.000001000.00000 109 D28 -0.02053 0.01913 0.000001000.00000 110 D29 0.00053 0.00322 0.000001000.00000 111 D30 -0.00470 0.01020 0.000001000.00000 112 D31 -0.00447 -0.00831 0.000001000.00000 113 D32 -0.00125 -0.00764 0.000001000.00000 114 D33 -0.02515 0.00678 0.000001000.00000 115 D34 -0.02193 0.00744 0.000001000.00000 116 D35 -0.17608 0.13289 0.000001000.00000 117 D36 -0.17286 0.13356 0.000001000.00000 118 D37 0.00845 -0.00248 0.000001000.00000 119 D38 -0.00905 0.00759 0.000001000.00000 120 D39 -0.00261 0.00891 0.000001000.00000 121 D40 0.02613 -0.00800 0.000001000.00000 122 D41 0.00863 0.00208 0.000001000.00000 123 D42 0.01508 0.00339 0.000001000.00000 124 D43 0.02322 -0.00336 0.000001000.00000 125 D44 0.00572 0.00672 0.000001000.00000 126 D45 0.01216 0.00803 0.000001000.00000 127 D46 0.00784 0.02793 0.000001000.00000 128 D47 -0.03209 0.04593 0.000001000.00000 129 D48 0.00530 0.02740 0.000001000.00000 130 D49 -0.03463 0.04540 0.000001000.00000 131 D50 -0.05176 0.02338 0.000001000.00000 132 D51 0.01569 0.01690 0.000001000.00000 133 D52 -0.10514 0.11112 0.000001000.00000 134 D53 0.05445 -0.02666 0.000001000.00000 135 D54 0.01404 0.01468 0.000001000.00000 136 D55 -0.10679 0.10890 0.000001000.00000 137 D56 0.05280 -0.02889 0.000001000.00000 138 D57 0.02094 0.01001 0.000001000.00000 139 D58 -0.09989 0.10423 0.000001000.00000 140 D59 0.05970 -0.03356 0.000001000.00000 141 D60 -0.04126 0.02148 0.000001000.00000 142 D61 -0.04603 0.00043 0.000001000.00000 143 D62 -0.03653 -0.00751 0.000001000.00000 144 D63 -0.04156 0.01714 0.000001000.00000 145 D64 -0.04633 -0.00391 0.000001000.00000 146 D65 -0.03683 -0.01185 0.000001000.00000 147 D66 -0.05078 0.03068 0.000001000.00000 148 D67 -0.05555 0.00962 0.000001000.00000 149 D68 -0.04605 0.00168 0.000001000.00000 150 D69 0.04238 -0.04271 0.000001000.00000 151 D70 0.06545 -0.03168 0.000001000.00000 152 D71 0.14031 -0.12976 0.000001000.00000 153 D72 0.16339 -0.11873 0.000001000.00000 154 D73 -0.02511 0.01214 0.000001000.00000 155 D74 -0.00204 0.02317 0.000001000.00000 156 D75 0.07319 -0.05454 0.000001000.00000 157 D76 0.07717 -0.03333 0.000001000.00000 158 D77 0.07678 -0.04351 0.000001000.00000 159 D78 0.16867 -0.14545 0.000001000.00000 160 D79 0.17265 -0.12423 0.000001000.00000 161 D80 0.17226 -0.13441 0.000001000.00000 162 D81 0.00086 0.01400 0.000001000.00000 163 D82 0.00484 0.03522 0.000001000.00000 164 D83 0.00446 0.02504 0.000001000.00000 165 D84 -0.06073 0.04863 0.000001000.00000 166 D85 -0.08532 0.03442 0.000001000.00000 167 D86 -0.14572 0.13792 0.000001000.00000 168 D87 -0.17031 0.12371 0.000001000.00000 169 D88 0.02880 -0.03029 0.000001000.00000 170 D89 0.00421 -0.04450 0.000001000.00000 171 D90 -0.03641 0.00027 0.000001000.00000 172 D91 0.02769 -0.00559 0.000001000.00000 173 D92 -0.02096 -0.02805 0.000001000.00000 174 D93 0.04314 -0.03390 0.000001000.00000 175 D94 -0.02421 -0.02246 0.000001000.00000 176 D95 0.03988 -0.02831 0.000001000.00000 177 D96 -0.01390 0.00105 0.000001000.00000 178 D97 0.00739 0.01870 0.000001000.00000 179 D98 -0.03373 -0.01346 0.000001000.00000 180 D99 -0.01244 0.00418 0.000001000.00000 RFO step: Lambda0=1.508974752D-07 Lambda=-2.37256601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612708 RMS(Int)= 0.00002553 Iteration 2 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81380 -0.00056 0.00000 -0.00223 -0.00224 2.81156 R2 2.66293 0.00023 0.00000 0.00115 0.00115 2.66408 R3 2.30610 0.00045 0.00000 0.00056 0.00056 2.30666 R4 4.55877 0.00002 0.00000 0.01509 0.01510 4.57387 R5 2.66525 0.00003 0.00000 -0.00043 -0.00044 2.66481 R6 4.09935 -0.00006 0.00000 0.00118 0.00119 4.10054 R7 2.06496 -0.00012 0.00000 -0.00035 -0.00035 2.06461 R8 2.81289 -0.00035 0.00000 -0.00165 -0.00165 2.81124 R9 4.10175 -0.00011 0.00000 0.00103 0.00102 4.10277 R10 2.06506 -0.00018 0.00000 -0.00077 -0.00077 2.06428 R11 2.66401 -0.00015 0.00000 -0.00047 -0.00048 2.66353 R12 2.30668 -0.00021 0.00000 -0.00027 -0.00027 2.30641 R13 5.20812 0.00012 0.00000 0.04266 0.04264 5.25077 R14 2.81674 -0.00074 0.00000 -0.00283 -0.00283 2.81391 R15 2.87536 0.00062 0.00000 0.00201 0.00202 2.87737 R16 2.12816 -0.00005 0.00000 -0.00023 -0.00023 2.12793 R17 2.12421 -0.00004 0.00000 -0.00018 -0.00018 2.12403 R18 2.63410 0.00046 0.00000 0.00170 0.00170 2.63580 R19 2.08295 0.00002 0.00000 0.00012 0.00012 2.08308 R20 2.81690 -0.00059 0.00000 -0.00297 -0.00299 2.81392 R21 2.63570 -0.00039 0.00000 -0.00112 -0.00112 2.63458 R22 2.08324 -0.00015 0.00000 -0.00058 -0.00058 2.08266 R23 2.12824 -0.00010 0.00000 -0.00026 -0.00026 2.12797 R24 2.12424 -0.00012 0.00000 -0.00062 -0.00061 2.12363 R25 2.63848 0.00036 0.00000 0.00158 0.00158 2.64007 R26 2.07747 0.00013 0.00000 0.00051 0.00051 2.07798 R27 2.07757 0.00005 0.00000 0.00017 0.00017 2.07774 A1 1.90361 -0.00007 0.00000 -0.00056 -0.00056 1.90305 A2 2.35365 -0.00007 0.00000 -0.00031 -0.00033 2.35332 A3 1.61076 0.00001 0.00000 0.00007 0.00004 1.61080 A4 2.02590 0.00014 0.00000 0.00090 0.00091 2.02681 A5 1.56257 -0.00009 0.00000 -0.01251 -0.01249 1.55008 A6 1.86698 0.00002 0.00000 -0.00006 -0.00006 1.86692 A7 1.74059 -0.00005 0.00000 0.00192 0.00191 1.74250 A8 2.10224 -0.00011 0.00000 -0.00144 -0.00142 2.10082 A9 1.87501 0.00004 0.00000 0.00170 0.00170 1.87671 A10 2.19851 0.00007 0.00000 0.00063 0.00063 2.19914 A11 1.56212 0.00003 0.00000 -0.00175 -0.00175 1.56037 A12 1.86679 0.00012 0.00000 0.00121 0.00122 1.86801 A13 1.87464 0.00007 0.00000 -0.00101 -0.00104 1.87360 A14 2.19837 0.00000 0.00000 0.00064 0.00064 2.19901 A15 1.73801 -0.00015 0.00000 -0.00273 -0.00273 1.73528 A16 2.10206 -0.00009 0.00000 -0.00063 -0.00064 2.10142 A17 1.56557 0.00001 0.00000 0.00092 0.00094 1.56651 A18 1.90383 -0.00011 0.00000 -0.00118 -0.00119 1.90265 A19 2.35358 -0.00001 0.00000 0.00007 0.00008 2.35366 A20 2.02577 0.00012 0.00000 0.00111 0.00111 2.02688 A21 1.88332 0.00004 0.00000 0.00063 0.00063 1.88395 A22 1.76424 0.00004 0.00000 0.00385 0.00381 1.76805 A23 1.98052 0.00003 0.00000 0.00079 0.00078 1.98130 A24 1.87493 -0.00012 0.00000 -0.00214 -0.00214 1.87280 A25 1.92516 -0.00011 0.00000 -0.00110 -0.00110 1.92406 A26 1.90479 0.00010 0.00000 0.00090 0.00090 1.90570 A27 1.91960 0.00008 0.00000 0.00151 0.00151 1.92111 A28 1.85390 0.00002 0.00000 -0.00009 -0.00009 1.85381 A29 1.73837 0.00013 0.00000 0.00177 0.00176 1.74013 A30 1.62184 -0.00019 0.00000 -0.00348 -0.00347 1.61836 A31 1.69916 0.00012 0.00000 0.00226 0.00227 1.70142 A32 2.09037 -0.00012 0.00000 -0.00040 -0.00041 2.08996 A33 2.02331 -0.00002 0.00000 -0.00143 -0.00143 2.02188 A34 2.10164 0.00011 0.00000 0.00170 0.00170 2.10334 A35 1.73998 0.00006 0.00000 0.00116 0.00114 1.74113 A36 1.62234 -0.00009 0.00000 -0.00049 -0.00049 1.62185 A37 1.69974 0.00008 0.00000 0.00074 0.00075 1.70049 A38 2.08894 0.00000 0.00000 -0.00129 -0.00128 2.08765 A39 2.02252 0.00002 0.00000 0.00027 0.00026 2.02278 A40 2.10283 -0.00005 0.00000 0.00048 0.00048 2.10331 A41 1.98084 0.00008 0.00000 0.00047 0.00046 1.98129 A42 1.90360 0.00010 0.00000 0.00106 0.00105 1.90465 A43 1.92073 -0.00003 0.00000 0.00123 0.00126 1.92199 A44 1.87417 -0.00011 0.00000 -0.00155 -0.00154 1.87263 A45 1.92244 -0.00002 0.00000 -0.00011 -0.00013 1.92231 A46 1.85731 -0.00003 0.00000 -0.00127 -0.00128 1.85603 A47 1.86654 -0.00011 0.00000 -0.00672 -0.00675 1.85979 A48 1.95421 -0.00009 0.00000 -0.01250 -0.01247 1.94174 A49 2.06141 -0.00007 0.00000 0.00041 0.00041 2.06182 A50 2.10742 0.00007 0.00000 0.00016 0.00016 2.10758 A51 2.10184 0.00000 0.00000 -0.00066 -0.00066 2.10119 A52 2.06095 0.00007 0.00000 0.00009 0.00008 2.06103 A53 2.10806 -0.00008 0.00000 -0.00015 -0.00015 2.10791 A54 2.10145 0.00002 0.00000 0.00019 0.00019 2.10164 D1 -0.01263 -0.00003 0.00000 0.00344 0.00344 -0.00919 D2 1.93724 0.00000 0.00000 0.00604 0.00603 1.94327 D3 -2.68445 -0.00002 0.00000 0.00481 0.00481 -2.67965 D4 3.11963 0.00009 0.00000 0.00781 0.00781 3.12745 D5 -1.21368 0.00012 0.00000 0.01041 0.01041 -1.20327 D6 0.44781 0.00009 0.00000 0.00918 0.00918 0.45699 D7 -1.56458 -0.00002 0.00000 -0.00980 -0.00980 -1.57438 D8 2.04678 -0.00002 0.00000 -0.00843 -0.00843 2.03835 D9 0.02045 0.00000 0.00000 -0.00259 -0.00259 0.01786 D10 -3.11378 -0.00009 0.00000 -0.00603 -0.00604 -3.11982 D11 0.07640 -0.00007 0.00000 0.01264 0.01262 0.08902 D12 2.43042 -0.00014 0.00000 0.01173 0.01177 2.44219 D13 0.00007 0.00004 0.00000 -0.00281 -0.00282 -0.00274 D14 1.85256 -0.00005 0.00000 -0.00580 -0.00581 1.84675 D15 -2.63731 0.00002 0.00000 -0.00509 -0.00510 -2.64241 D16 -1.85554 0.00007 0.00000 -0.00565 -0.00564 -1.86118 D17 -0.00305 -0.00002 0.00000 -0.00863 -0.00864 -0.01169 D18 1.79026 0.00005 0.00000 -0.00792 -0.00793 1.78234 D19 2.63855 -0.00003 0.00000 -0.00501 -0.00501 2.63354 D20 -1.79215 -0.00011 0.00000 -0.00800 -0.00801 -1.80016 D21 0.00116 -0.00005 0.00000 -0.00729 -0.00729 -0.00613 D22 -0.86793 -0.00015 0.00000 0.00416 0.00418 -0.86375 D23 -2.97615 -0.00014 0.00000 0.00541 0.00543 -2.97072 D24 1.19068 -0.00009 0.00000 0.00491 0.00492 1.19560 D25 1.07565 -0.00014 0.00000 0.00540 0.00541 1.08106 D26 -1.03257 -0.00013 0.00000 0.00665 0.00666 -1.02591 D27 3.13426 -0.00008 0.00000 0.00615 0.00615 3.14041 D28 -2.97706 -0.00004 0.00000 0.00579 0.00580 -2.97127 D29 1.19791 -0.00004 0.00000 0.00704 0.00704 1.20495 D30 -0.91845 0.00001 0.00000 0.00654 0.00654 -0.91192 D31 0.01250 -0.00004 0.00000 0.00133 0.00132 0.01383 D32 -3.13049 0.00006 0.00000 0.00514 0.00513 -3.12536 D33 -1.93589 -0.00009 0.00000 0.00314 0.00317 -1.93273 D34 1.20430 0.00001 0.00000 0.00695 0.00697 1.21127 D35 2.68332 0.00001 0.00000 0.00385 0.00386 2.68718 D36 -0.45967 0.00010 0.00000 0.00766 0.00766 -0.45201 D37 -1.07150 0.00011 0.00000 0.00842 0.00842 -1.06308 D38 1.03781 -0.00004 0.00000 0.00749 0.00749 1.04530 D39 -3.13039 0.00006 0.00000 0.00890 0.00890 -3.12150 D40 0.87072 0.00019 0.00000 0.00833 0.00833 0.87906 D41 2.98004 0.00005 0.00000 0.00741 0.00741 2.98744 D42 -1.18817 0.00015 0.00000 0.00881 0.00881 -1.17936 D43 2.98010 0.00009 0.00000 0.00760 0.00760 2.98771 D44 -1.19377 -0.00006 0.00000 0.00668 0.00668 -1.18710 D45 0.92121 0.00004 0.00000 0.00809 0.00808 0.92929 D46 -0.02041 0.00002 0.00000 0.00084 0.00084 -0.01957 D47 1.07764 0.00000 0.00000 -0.00666 -0.00668 1.07097 D48 3.12229 -0.00005 0.00000 -0.00217 -0.00216 3.12013 D49 -2.06284 -0.00007 0.00000 -0.00967 -0.00968 -2.07252 D50 -0.31587 -0.00007 0.00000 0.00732 0.00732 -0.30855 D51 1.15712 -0.00016 0.00000 0.00356 0.00356 1.16068 D52 -0.57069 0.00001 0.00000 0.00670 0.00670 -0.56399 D53 2.95649 0.00005 0.00000 0.00670 0.00670 2.96319 D54 -3.01903 -0.00010 0.00000 0.00371 0.00370 -3.01532 D55 1.53635 0.00008 0.00000 0.00685 0.00685 1.54320 D56 -1.21965 0.00011 0.00000 0.00685 0.00684 -1.21281 D57 -1.00562 -0.00020 0.00000 0.00183 0.00184 -1.00378 D58 -2.73343 -0.00003 0.00000 0.00497 0.00498 -2.72845 D59 0.79376 0.00001 0.00000 0.00498 0.00497 0.79873 D60 -0.00574 0.00005 0.00000 -0.00799 -0.00800 -0.01374 D61 2.08278 0.00004 0.00000 -0.00892 -0.00892 2.07386 D62 -2.16905 0.00005 0.00000 -0.00914 -0.00913 -2.17818 D63 -2.09586 0.00011 0.00000 -0.00642 -0.00643 -2.10229 D64 -0.00734 0.00010 0.00000 -0.00735 -0.00735 -0.01469 D65 2.02402 0.00011 0.00000 -0.00757 -0.00756 2.01646 D66 2.16002 -0.00001 0.00000 -0.00769 -0.00770 2.15232 D67 -2.03464 -0.00003 0.00000 -0.00862 -0.00862 -2.04326 D68 -0.00329 -0.00002 0.00000 -0.00884 -0.00883 -0.01212 D69 -1.19330 -0.00004 0.00000 -0.00185 -0.00184 -1.19514 D70 1.77971 -0.00002 0.00000 -0.00252 -0.00252 1.77719 D71 0.60097 -0.00003 0.00000 -0.00193 -0.00194 0.59903 D72 -2.70921 0.00000 0.00000 -0.00261 -0.00261 -2.71182 D73 -2.94368 -0.00009 0.00000 -0.00265 -0.00266 -2.94633 D74 0.02933 -0.00007 0.00000 -0.00333 -0.00333 0.02600 D75 -1.15063 0.00010 0.00000 0.00650 0.00650 -1.14413 D76 3.02734 0.00000 0.00000 0.00595 0.00596 3.03331 D77 1.01174 0.00010 0.00000 0.00838 0.00840 1.02014 D78 0.57837 0.00004 0.00000 0.00629 0.00628 0.58465 D79 -1.52684 -0.00006 0.00000 0.00574 0.00574 -1.52110 D80 2.74074 0.00004 0.00000 0.00817 0.00817 2.74892 D81 -2.95131 -0.00003 0.00000 0.00495 0.00495 -2.94637 D82 1.22666 -0.00014 0.00000 0.00440 0.00441 1.23107 D83 -0.78894 -0.00003 0.00000 0.00683 0.00684 -0.78210 D84 1.19627 0.00000 0.00000 -0.00047 -0.00048 1.19579 D85 -1.77527 -0.00003 0.00000 -0.00133 -0.00134 -1.77661 D86 -0.59993 -0.00002 0.00000 -0.00129 -0.00129 -0.60121 D87 2.71173 -0.00005 0.00000 -0.00215 -0.00215 2.70958 D88 2.94782 0.00004 0.00000 0.00018 0.00018 2.94800 D89 -0.02371 0.00001 0.00000 -0.00068 -0.00068 -0.02439 D90 1.45182 0.00002 0.00000 -0.00885 -0.00883 1.44298 D91 0.88946 0.00001 0.00000 -0.00313 -0.00313 0.88634 D92 -0.74500 -0.00004 0.00000 -0.01025 -0.01023 -0.75523 D93 -1.30735 -0.00006 0.00000 -0.00454 -0.00453 -1.31188 D94 -2.77121 0.00011 0.00000 -0.00766 -0.00765 -2.77886 D95 2.94962 0.00010 0.00000 -0.00195 -0.00194 2.94768 D96 -0.00246 0.00003 0.00000 -0.00085 -0.00086 -0.00332 D97 2.96974 0.00005 0.00000 -0.00003 -0.00003 2.96971 D98 -2.97603 0.00000 0.00000 -0.00026 -0.00027 -2.97629 D99 -0.00382 0.00002 0.00000 0.00056 0.00056 -0.00326 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030792 0.001800 NO RMS Displacement 0.006131 0.001200 NO Predicted change in Energy=-1.182628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987048 5.365427 0.460242 2 6 0 -2.998654 3.940011 0.886448 3 6 0 -4.243217 3.403956 0.496250 4 6 0 -5.000654 4.499189 -0.166958 5 8 0 -4.205147 5.662590 -0.184261 6 8 0 -6.108038 4.597655 -0.670569 7 8 0 -2.188555 6.284230 0.550519 8 6 0 -3.335663 3.131367 -2.172575 9 6 0 -3.887531 2.126218 -1.222622 10 6 0 -1.492794 3.139584 -0.455276 11 6 0 -1.985839 3.692774 -1.746861 12 1 0 -3.226828 2.623522 -3.171695 13 1 0 -4.070919 3.967897 -2.324115 14 1 0 -1.218341 3.443878 -2.532382 15 1 0 -2.032676 4.814362 -1.694701 16 6 0 -3.020273 1.297491 -0.510892 17 6 0 -1.787135 1.820356 -0.113688 18 1 0 -0.622117 3.650979 -0.013677 19 1 0 -4.933467 1.824565 -1.396181 20 1 0 -1.144221 1.262620 0.582357 21 1 0 -3.358248 0.321544 -0.133449 22 1 0 -2.397222 3.613212 1.737993 23 1 0 -4.772638 2.585444 0.989228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487815 0.000000 3 C 2.329512 1.410158 0.000000 4 C 2.279991 2.330311 1.487647 0.000000 5 O 1.409771 2.359940 2.359231 1.409480 0.000000 6 O 3.407167 3.539077 2.502787 1.220499 2.234184 7 O 1.220631 2.502892 3.538440 3.407205 2.234498 8 C 3.470487 3.181996 2.832063 2.943744 3.334139 9 C 3.759704 2.920295 2.171094 2.825679 3.699324 10 C 2.832904 2.169912 2.922348 3.773160 3.714278 11 C 2.944739 2.832178 3.195421 3.497929 3.353687 12 H 4.557028 4.272438 3.885350 3.961442 4.372391 13 H 3.298563 3.385003 2.881350 2.408320 2.732943 14 H 3.971961 3.886394 4.280663 4.584191 4.399700 15 H 2.420388 2.891354 3.417016 3.352943 2.778587 16 C 4.182380 2.989304 2.635739 3.780353 4.534832 17 C 3.786385 2.638368 2.985323 4.183980 4.540322 18 H 2.959194 2.557673 3.665162 4.462571 4.112637 19 H 4.446634 3.664561 2.559729 2.944336 4.090188 20 H 4.499327 3.271057 3.767825 5.090081 5.414490 21 H 5.092251 3.776613 3.268173 4.489025 5.408012 22 H 2.247398 1.092542 2.234595 3.345393 3.341198 23 H 3.346112 2.234376 1.092372 2.247482 3.341848 6 7 8 9 10 6 O 0.000000 7 O 4.438236 0.000000 8 C 3.477368 4.321069 0.000000 9 C 3.367999 4.829038 1.489058 0.000000 10 C 4.844874 3.374093 2.518998 2.711180 0.000000 11 C 4.355427 3.469105 1.522641 2.518999 1.489061 12 H 4.295836 5.322938 1.126052 2.117244 3.263760 13 H 2.698271 4.143938 1.123988 2.153764 3.290196 14 H 5.357862 4.302696 2.170294 3.252118 2.117142 15 H 4.207658 2.688089 2.181424 3.299919 2.152331 16 C 4.522264 5.165841 2.494747 1.394806 2.393657 17 C 5.166596 4.530836 2.890624 2.394776 1.394160 18 H 5.605625 3.115455 3.506304 3.801233 1.102094 19 H 3.097766 5.586841 2.205334 1.102316 3.801685 20 H 6.109972 5.129153 3.985509 3.395512 2.172828 21 H 5.112237 6.114705 3.471837 2.173313 3.394827 22 H 4.532158 2.930524 4.050357 3.632825 2.419245 23 H 2.930394 4.533317 3.515669 2.426228 3.626437 11 12 13 14 15 11 C 0.000000 12 H 2.171062 0.000000 13 H 2.180935 1.799506 0.000000 14 H 1.126075 2.261797 2.907778 0.000000 15 H 1.123777 2.899533 2.295017 1.800855 0.000000 16 C 2.887049 2.980083 3.394511 3.455482 3.839939 17 C 2.492526 3.474076 3.835830 2.968069 3.394697 18 H 2.205767 4.220576 4.163268 2.596584 2.483743 19 H 3.507377 2.589092 2.489763 4.208953 4.176433 20 H 3.469758 4.503578 4.932714 3.803285 4.311521 21 H 3.981432 3.814095 4.313098 4.481412 4.937618 22 H 3.509954 5.076689 4.407697 4.433344 3.655003 23 H 4.059386 4.438948 3.658118 5.076581 4.436095 16 17 18 19 20 16 C 0.000000 17 C 1.397064 0.000000 18 H 3.396657 2.172199 0.000000 19 H 2.172984 3.397678 4.882094 0.000000 20 H 2.171630 1.099493 2.516367 4.311471 0.000000 21 H 1.099620 2.171458 4.311137 2.516919 2.509964 22 H 3.287589 2.648634 2.494148 4.410765 2.903582 23 H 2.641963 3.273380 4.400910 2.508979 3.883403 21 22 23 21 H 0.000000 22 H 3.906527 0.000000 23 H 2.895884 2.694357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418248 -1.144595 -0.239277 2 6 0 -0.288783 -0.702064 -1.100712 3 6 0 -0.296386 0.708069 -1.096998 4 6 0 -1.432396 1.135350 -0.236763 5 8 0 -2.076054 -0.009047 0.275772 6 8 0 -1.900779 2.211225 0.098989 7 8 0 -1.873680 -2.226926 0.094013 8 6 0 0.953203 0.749232 1.444147 9 6 0 1.357799 1.361139 0.148322 10 6 0 1.384298 -1.349763 0.119864 11 6 0 0.978144 -0.773151 1.431298 12 1 0 1.667810 1.124482 2.229334 13 1 0 -0.065551 1.115801 1.746002 14 1 0 1.716545 -1.136598 2.199878 15 1 0 -0.023751 -1.178824 1.738722 16 6 0 2.301898 0.721007 -0.654420 17 6 0 2.314170 -0.675908 -0.670669 18 1 0 1.233492 -2.435316 0.003918 19 1 0 1.187748 2.446292 0.055453 20 1 0 2.926879 -1.218680 -1.404748 21 1 0 2.907437 1.291019 -1.373847 22 1 0 0.070444 -1.340207 -1.911501 23 1 0 0.060850 1.354117 -1.902156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204186 0.8806893 0.6750606 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5608304523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002913 -0.000559 -0.003632 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504094891285E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027939 0.000373932 -0.000039074 2 6 -0.000103981 -0.000409308 0.000180674 3 6 0.000250252 -0.000323473 0.000205195 4 6 0.000096806 0.000100966 -0.000115885 5 8 0.000070802 0.000458557 0.000014041 6 8 -0.000064271 0.000057237 -0.000046326 7 8 -0.000206201 -0.000143573 -0.000139739 8 6 0.000435539 0.000332670 -0.000265841 9 6 0.000151555 -0.000514823 0.000720860 10 6 0.000116224 -0.000086068 0.000245392 11 6 -0.000410926 0.000101909 -0.000418499 12 1 0.000163530 -0.000010365 -0.000088890 13 1 0.000077975 0.000113381 -0.000033607 14 1 0.000030011 0.000057877 -0.000099349 15 1 -0.000204232 0.000134129 -0.000199657 16 6 -0.000149369 0.000267308 -0.000086272 17 6 -0.000421005 -0.000267468 0.000062508 18 1 0.000148470 -0.000004899 -0.000012564 19 1 0.000065683 -0.000105959 0.000004729 20 1 -0.000041218 -0.000040277 -0.000033366 21 1 0.000013392 0.000112625 -0.000011984 22 1 -0.000026847 -0.000070090 0.000090270 23 1 -0.000020131 -0.000134287 0.000067383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720860 RMS 0.000213045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650051 RMS 0.000117130 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 25 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 --- -0.06097 -0.00039 0.00350 0.00855 0.01199 Eigenvalues --- 0.01355 0.01810 0.01981 0.02118 0.02258 Eigenvalues --- 0.02396 0.02847 0.03167 0.03384 0.03720 Eigenvalues --- 0.03891 0.04107 0.04512 0.04969 0.05213 Eigenvalues --- 0.05378 0.06485 0.06789 0.07056 0.07250 Eigenvalues --- 0.07629 0.07896 0.08672 0.08844 0.09968 Eigenvalues --- 0.10615 0.11401 0.12461 0.13827 0.15654 Eigenvalues --- 0.15861 0.17084 0.18382 0.19432 0.24397 Eigenvalues --- 0.25003 0.27175 0.27396 0.29449 0.31050 Eigenvalues --- 0.31315 0.31382 0.31482 0.32585 0.32649 Eigenvalues --- 0.32684 0.33052 0.33090 0.33674 0.34082 Eigenvalues --- 0.34222 0.37415 0.37732 0.43404 0.53353 Eigenvalues --- 0.59340 0.96354 1.011741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D78 D19 1 0.52505 0.50657 -0.16164 -0.14436 0.14205 R5 D86 D80 D35 D36 1 -0.13994 0.13814 -0.13293 0.13150 0.13118 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00237 -0.00121 0.00008 -0.06097 2 R2 -0.02513 -0.01077 0.00001 -0.00039 3 R3 0.00048 -0.00617 0.00001 0.00350 4 R4 0.19953 0.07077 -0.00002 0.00855 5 R5 0.06272 -0.13994 -0.00007 0.01199 6 R6 -0.28447 0.52505 0.00008 0.01355 7 R7 0.01163 -0.01069 -0.00001 0.01810 8 R8 0.00554 0.00362 0.00003 0.01981 9 R9 -0.35842 0.50657 0.00000 0.02118 10 R10 0.01169 -0.00807 -0.00002 0.02258 11 R11 -0.00662 -0.00594 0.00002 0.02396 12 R12 0.00051 -0.00707 0.00001 0.02847 13 R13 0.33639 0.03169 -0.00005 0.03167 14 R14 0.02582 -0.01283 -0.00011 0.03384 15 R15 0.00490 -0.01507 -0.00006 0.03720 16 R16 -0.00271 -0.00023 0.00000 0.03891 17 R17 -0.00121 -0.00204 0.00003 0.04107 18 R18 0.05606 -0.11431 -0.00006 0.04512 19 R19 0.00663 -0.00364 0.00000 0.04969 20 R20 0.01522 -0.02141 -0.00007 0.05213 21 R21 0.05172 -0.12143 0.00005 0.05378 22 R22 0.00667 -0.00437 0.00005 0.06485 23 R23 -0.00222 -0.00274 -0.00001 0.06789 24 R24 0.00721 0.00337 0.00002 0.07056 25 R25 -0.02928 0.08465 0.00007 0.07250 26 R26 -0.00259 -0.00187 0.00004 0.07629 27 R27 -0.00256 -0.00020 0.00012 0.07896 28 A1 0.00996 -0.01059 -0.00014 0.08672 29 A2 0.00111 0.00806 -0.00022 0.08844 30 A3 -0.05658 0.04126 0.00004 0.09968 31 A4 -0.01108 0.00250 -0.00003 0.10615 32 A5 -0.00079 -0.02397 0.00021 0.11401 33 A6 -0.01669 0.02294 -0.00005 0.12461 34 A7 0.06767 -0.05496 -0.00003 0.13827 35 A8 -0.01897 0.01662 0.00007 0.15654 36 A9 0.01996 -0.02835 0.00002 0.15861 37 A10 -0.04967 0.03620 -0.00004 0.17084 38 A11 0.07898 -0.06494 0.00010 0.18382 39 A12 -0.00739 0.01385 -0.00049 0.19432 40 A13 -0.00275 0.00145 0.00005 0.24397 41 A14 -0.04969 0.03061 -0.00009 0.25003 42 A15 0.06692 -0.05481 -0.00026 0.27175 43 A16 -0.02765 0.02560 0.00001 0.27396 44 A17 0.09943 -0.08185 0.00011 0.29449 45 A18 -0.00228 -0.00846 0.00041 0.31050 46 A19 -0.00012 0.00569 0.00006 0.31315 47 A20 0.00239 0.00277 -0.00005 0.31382 48 A21 0.01658 -0.01707 0.00003 0.31482 49 A22 -0.01935 -0.00943 -0.00032 0.32585 50 A23 -0.01302 0.01687 0.00010 0.32649 51 A24 0.00607 0.00085 -0.00010 0.32684 52 A25 -0.00293 0.00026 -0.00007 0.33052 53 A26 0.00187 -0.01064 -0.00011 0.33090 54 A27 0.00474 -0.00449 -0.00094 0.33674 55 A28 0.00450 -0.00427 -0.00010 0.34082 56 A29 0.04532 -0.04879 0.00030 0.34222 57 A30 0.08907 -0.06070 -0.00046 0.37415 58 A31 0.01395 -0.01795 -0.00050 0.37732 59 A32 -0.04380 0.03138 -0.00025 0.43404 60 A33 -0.00301 0.00395 0.00021 0.53353 61 A34 -0.01174 0.01480 -0.00002 0.59340 62 A35 0.04515 -0.05529 0.00022 0.96354 63 A36 0.06770 -0.05520 -0.00011 1.01174 64 A37 0.04389 -0.04003 0.000001000.00000 65 A38 -0.04280 0.03708 0.000001000.00000 66 A39 -0.00618 0.01360 0.000001000.00000 67 A40 -0.01317 0.00872 0.000001000.00000 68 A41 -0.01968 0.01930 0.000001000.00000 69 A42 0.00433 -0.01796 0.000001000.00000 70 A43 0.01440 -0.01255 0.000001000.00000 71 A44 0.00410 -0.01632 0.000001000.00000 72 A45 -0.00144 0.01778 0.000001000.00000 73 A46 -0.00078 0.00863 0.000001000.00000 74 A47 -0.08845 0.06490 0.000001000.00000 75 A48 -0.10146 0.06415 0.000001000.00000 76 A49 -0.01589 0.01478 0.000001000.00000 77 A50 -0.00648 0.01135 0.000001000.00000 78 A51 0.02557 -0.02392 0.000001000.00000 79 A52 -0.02023 0.02422 0.000001000.00000 80 A53 -0.00421 0.00636 0.000001000.00000 81 A54 0.02782 -0.02802 0.000001000.00000 82 D1 0.00562 0.03158 0.000001000.00000 83 D2 0.04918 -0.01412 0.000001000.00000 84 D3 0.17902 -0.12024 0.000001000.00000 85 D4 0.00144 0.02108 0.000001000.00000 86 D5 0.04500 -0.02463 0.000001000.00000 87 D6 0.17485 -0.13074 0.000001000.00000 88 D7 -0.05590 0.02871 0.000001000.00000 89 D8 0.11750 -0.12311 0.000001000.00000 90 D9 -0.00827 -0.03717 0.000001000.00000 91 D10 -0.00500 -0.02890 0.000001000.00000 92 D11 0.06022 -0.02976 0.000001000.00000 93 D12 0.06071 -0.02212 0.000001000.00000 94 D13 -0.00061 -0.01366 0.000001000.00000 95 D14 0.07047 -0.06898 0.000001000.00000 96 D15 0.17614 -0.16164 0.000001000.00000 97 D16 -0.07806 0.05030 0.000001000.00000 98 D17 -0.00698 -0.00502 0.000001000.00000 99 D18 0.09869 -0.09767 0.000001000.00000 100 D19 -0.17511 0.14205 0.000001000.00000 101 D20 -0.10404 0.08674 0.000001000.00000 102 D21 0.00163 -0.00592 0.000001000.00000 103 D22 -0.01924 0.02361 0.000001000.00000 104 D23 0.00183 0.00716 0.000001000.00000 105 D24 -0.00329 0.01399 0.000001000.00000 106 D25 -0.00374 0.01751 0.000001000.00000 107 D26 0.01734 0.00106 0.000001000.00000 108 D27 0.01221 0.00789 0.000001000.00000 109 D28 -0.02152 0.02438 0.000001000.00000 110 D29 -0.00044 0.00793 0.000001000.00000 111 D30 -0.00557 0.01476 0.000001000.00000 112 D31 -0.00470 -0.00851 0.000001000.00000 113 D32 -0.00187 -0.00883 0.000001000.00000 114 D33 -0.02592 0.00741 0.000001000.00000 115 D34 -0.02309 0.00708 0.000001000.00000 116 D35 -0.17764 0.13150 0.000001000.00000 117 D36 -0.17480 0.13118 0.000001000.00000 118 D37 0.00760 0.00078 0.000001000.00000 119 D38 -0.00998 0.01151 0.000001000.00000 120 D39 -0.00377 0.01306 0.000001000.00000 121 D40 0.02550 -0.00562 0.000001000.00000 122 D41 0.00791 0.00512 0.000001000.00000 123 D42 0.01412 0.00667 0.000001000.00000 124 D43 0.02260 -0.00031 0.000001000.00000 125 D44 0.00502 0.01042 0.000001000.00000 126 D45 0.01122 0.01197 0.000001000.00000 127 D46 0.00796 0.02867 0.000001000.00000 128 D47 -0.03168 0.04249 0.000001000.00000 129 D48 0.00572 0.02893 0.000001000.00000 130 D49 -0.03392 0.04275 0.000001000.00000 131 D50 -0.05266 0.03184 0.000001000.00000 132 D51 0.01449 0.01910 0.000001000.00000 133 D52 -0.10665 0.11209 0.000001000.00000 134 D53 0.05402 -0.02662 0.000001000.00000 135 D54 0.01295 0.01681 0.000001000.00000 136 D55 -0.10820 0.10980 0.000001000.00000 137 D56 0.05248 -0.02891 0.000001000.00000 138 D57 0.02013 0.01235 0.000001000.00000 139 D58 -0.10102 0.10534 0.000001000.00000 140 D59 0.05966 -0.03337 0.000001000.00000 141 D60 -0.03987 0.02000 0.000001000.00000 142 D61 -0.04438 -0.00075 0.000001000.00000 143 D62 -0.03461 -0.00791 0.000001000.00000 144 D63 -0.04044 0.01543 0.000001000.00000 145 D64 -0.04494 -0.00532 0.000001000.00000 146 D65 -0.03518 -0.01248 0.000001000.00000 147 D66 -0.04964 0.02929 0.000001000.00000 148 D67 -0.05415 0.00854 0.000001000.00000 149 D68 -0.04439 0.00138 0.000001000.00000 150 D69 0.04286 -0.04207 0.000001000.00000 151 D70 0.06673 -0.02968 0.000001000.00000 152 D71 0.14102 -0.12955 0.000001000.00000 153 D72 0.16488 -0.11716 0.000001000.00000 154 D73 -0.02578 0.01354 0.000001000.00000 155 D74 -0.00191 0.02593 0.000001000.00000 156 D75 0.07217 -0.05569 0.000001000.00000 157 D76 0.07611 -0.03385 0.000001000.00000 158 D77 0.07551 -0.04425 0.000001000.00000 159 D78 0.16797 -0.14436 0.000001000.00000 160 D79 0.17191 -0.12252 0.000001000.00000 161 D80 0.17132 -0.13293 0.000001000.00000 162 D81 -0.00081 0.01617 0.000001000.00000 163 D82 0.00313 0.03801 0.000001000.00000 164 D83 0.00253 0.02761 0.000001000.00000 165 D84 -0.06083 0.04769 0.000001000.00000 166 D85 -0.08608 0.03340 0.000001000.00000 167 D86 -0.14587 0.13814 0.000001000.00000 168 D87 -0.17112 0.12385 0.000001000.00000 169 D88 0.02967 -0.03140 0.000001000.00000 170 D89 0.00442 -0.04570 0.000001000.00000 171 D90 -0.03424 -0.00532 0.000001000.00000 172 D91 0.02791 -0.01159 0.000001000.00000 173 D92 -0.01826 -0.03388 0.000001000.00000 174 D93 0.04389 -0.04016 0.000001000.00000 175 D94 -0.02193 -0.02836 0.000001000.00000 176 D95 0.04022 -0.03464 0.000001000.00000 177 D96 -0.01370 0.00038 0.000001000.00000 178 D97 0.00824 0.01806 0.000001000.00000 179 D98 -0.03427 -0.01551 0.000001000.00000 180 D99 -0.01232 0.00217 0.000001000.00000 RFO step: Lambda0=9.444874434D-08 Lambda=-3.94095575D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.03245419 RMS(Int)= 0.00262496 Iteration 2 RMS(Cart)= 0.00248891 RMS(Int)= 0.00032004 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00032002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81156 0.00049 0.00000 0.00580 0.00547 2.81703 R2 2.66408 -0.00005 0.00000 -0.00074 -0.00137 2.66271 R3 2.30666 -0.00025 0.00000 -0.00117 -0.00117 2.30549 R4 4.57387 0.00015 0.00000 0.11760 0.11834 4.69221 R5 2.66481 -0.00022 0.00000 -0.00107 -0.00119 2.66363 R6 4.10054 -0.00002 0.00000 0.00676 0.00642 4.10697 R7 2.06461 0.00008 0.00000 0.00094 0.00094 2.06554 R8 2.81124 0.00042 0.00000 0.00586 0.00581 2.81705 R9 4.10277 -0.00004 0.00000 -0.01348 -0.01357 4.08920 R10 2.06428 0.00014 0.00000 0.00175 0.00175 2.06603 R11 2.66353 0.00018 0.00000 -0.00009 -0.00038 2.66315 R12 2.30641 0.00008 0.00000 0.00020 0.00020 2.30661 R13 5.25077 0.00000 0.00000 0.24347 0.24331 5.49408 R14 2.81391 0.00065 0.00000 0.00989 0.01022 2.82413 R15 2.87737 -0.00050 0.00000 -0.00656 -0.00635 2.87102 R16 2.12793 0.00010 0.00000 0.00137 0.00137 2.12930 R17 2.12403 0.00004 0.00000 0.00086 0.00086 2.12489 R18 2.63580 -0.00047 0.00000 -0.00494 -0.00488 2.63092 R19 2.08308 -0.00003 0.00000 -0.00010 -0.00010 2.08298 R20 2.81392 0.00049 0.00000 0.00770 0.00742 2.82134 R21 2.63458 0.00025 0.00000 0.00436 0.00446 2.63904 R22 2.08266 0.00011 0.00000 0.00101 0.00101 2.08367 R23 2.12797 0.00008 0.00000 0.00229 0.00229 2.13026 R24 2.12363 0.00016 0.00000 0.00098 0.00165 2.12528 R25 2.64007 -0.00027 0.00000 -0.00481 -0.00464 2.63543 R26 2.07798 -0.00011 0.00000 -0.00136 -0.00136 2.07663 R27 2.07774 -0.00002 0.00000 -0.00050 -0.00050 2.07724 A1 1.90305 0.00014 0.00000 0.00329 0.00327 1.90632 A2 2.35332 0.00004 0.00000 0.00212 0.00208 2.35540 A3 1.61080 0.00008 0.00000 0.01054 0.00970 1.62050 A4 2.02681 -0.00019 0.00000 -0.00537 -0.00536 2.02145 A5 1.55008 -0.00005 0.00000 -0.06410 -0.06338 1.48670 A6 1.86692 -0.00001 0.00000 -0.00119 -0.00150 1.86541 A7 1.74250 -0.00006 0.00000 0.00173 0.00156 1.74406 A8 2.10082 0.00007 0.00000 0.00328 0.00361 2.10443 A9 1.87671 0.00001 0.00000 0.00626 0.00623 1.88293 A10 2.19914 -0.00005 0.00000 -0.00069 -0.00059 2.19855 A11 1.56037 0.00004 0.00000 -0.00946 -0.00945 1.55092 A12 1.86801 -0.00009 0.00000 -0.00195 -0.00184 1.86617 A13 1.87360 -0.00001 0.00000 -0.00741 -0.00799 1.86562 A14 2.19901 0.00000 0.00000 0.00106 0.00111 2.20012 A15 1.73528 0.00003 0.00000 -0.00643 -0.00658 1.72870 A16 2.10142 0.00008 0.00000 0.00123 0.00117 2.10259 A17 1.56651 -0.00001 0.00000 0.01181 0.01225 1.57875 A18 1.90265 0.00016 0.00000 0.00341 0.00301 1.90565 A19 2.35366 -0.00002 0.00000 -0.00177 -0.00157 2.35209 A20 2.02688 -0.00014 0.00000 -0.00164 -0.00144 2.02544 A21 1.88395 -0.00020 0.00000 -0.00340 -0.00314 1.88081 A22 1.76805 -0.00007 0.00000 0.01920 0.01833 1.78639 A23 1.98130 0.00002 0.00000 0.00147 0.00100 1.98230 A24 1.87280 0.00009 0.00000 0.00610 0.00635 1.87914 A25 1.92406 0.00006 0.00000 0.00120 0.00123 1.92529 A26 1.90570 -0.00010 0.00000 -0.00368 -0.00367 1.90203 A27 1.92111 -0.00009 0.00000 -0.00526 -0.00501 1.91610 A28 1.85381 0.00003 0.00000 0.00034 0.00025 1.85406 A29 1.74013 0.00000 0.00000 0.00647 0.00624 1.74637 A30 1.61836 -0.00002 0.00000 -0.00794 -0.00787 1.61049 A31 1.70142 0.00002 0.00000 0.01104 0.01107 1.71249 A32 2.08996 0.00008 0.00000 0.00632 0.00619 2.09615 A33 2.02188 -0.00001 0.00000 -0.00299 -0.00292 2.01895 A34 2.10334 -0.00007 0.00000 -0.00696 -0.00689 2.09645 A35 1.74113 0.00005 0.00000 0.01161 0.01125 1.75238 A36 1.62185 -0.00011 0.00000 -0.00571 -0.00568 1.61618 A37 1.70049 0.00003 0.00000 0.00119 0.00145 1.70194 A38 2.08765 0.00002 0.00000 -0.00538 -0.00528 2.08237 A39 2.02278 -0.00005 0.00000 0.00142 0.00126 2.02404 A40 2.10331 0.00005 0.00000 0.00126 0.00131 2.10462 A41 1.98129 -0.00010 0.00000 -0.00447 -0.00506 1.97623 A42 1.90465 -0.00004 0.00000 -0.00350 -0.00347 1.90117 A43 1.92199 0.00003 0.00000 0.00216 0.00292 1.92490 A44 1.87263 0.00007 0.00000 -0.00346 -0.00331 1.86933 A45 1.92231 0.00006 0.00000 0.01191 0.01175 1.93406 A46 1.85603 -0.00001 0.00000 -0.00294 -0.00318 1.85286 A47 1.85979 -0.00004 0.00000 -0.05573 -0.05631 1.80348 A48 1.94174 0.00005 0.00000 -0.07736 -0.07646 1.86528 A49 2.06182 0.00006 0.00000 0.00003 -0.00014 2.06168 A50 2.10758 -0.00004 0.00000 -0.00113 -0.00106 2.10652 A51 2.10119 -0.00002 0.00000 -0.00014 -0.00006 2.10112 A52 2.06103 -0.00002 0.00000 -0.00056 -0.00069 2.06034 A53 2.10791 0.00007 0.00000 0.00267 0.00274 2.11065 A54 2.10164 -0.00005 0.00000 -0.00153 -0.00147 2.10017 D1 -0.00919 0.00003 0.00000 0.02599 0.02629 0.01710 D2 1.94327 0.00001 0.00000 0.03313 0.03323 1.97651 D3 -2.67965 0.00003 0.00000 0.02374 0.02382 -2.65583 D4 3.12745 0.00003 0.00000 0.03708 0.03734 -3.11840 D5 -1.20327 0.00001 0.00000 0.04422 0.04429 -1.15899 D6 0.45699 0.00003 0.00000 0.03483 0.03487 0.49186 D7 -1.57438 0.00005 0.00000 -0.04278 -0.04245 -1.61683 D8 2.03835 0.00004 0.00000 -0.04503 -0.04493 1.99343 D9 0.01786 -0.00003 0.00000 -0.01785 -0.01811 -0.00025 D10 -3.11982 -0.00003 0.00000 -0.02663 -0.02681 3.13655 D11 0.08902 -0.00002 0.00000 0.06171 0.06060 0.14962 D12 2.44219 0.00002 0.00000 0.06164 0.06169 2.50387 D13 -0.00274 -0.00002 0.00000 -0.02304 -0.02314 -0.02589 D14 1.84675 -0.00003 0.00000 -0.03409 -0.03449 1.81226 D15 -2.64241 -0.00004 0.00000 -0.02393 -0.02422 -2.66663 D16 -1.86118 0.00005 0.00000 -0.02706 -0.02683 -1.88801 D17 -0.01169 0.00005 0.00000 -0.03812 -0.03817 -0.04986 D18 1.78234 0.00003 0.00000 -0.02796 -0.02790 1.75444 D19 2.63354 0.00002 0.00000 -0.01926 -0.01906 2.61448 D20 -1.80016 0.00002 0.00000 -0.03031 -0.03040 -1.83056 D21 -0.00613 0.00000 0.00000 -0.02015 -0.02013 -0.02626 D22 -0.86375 0.00009 0.00000 0.02501 0.02549 -0.83826 D23 -2.97072 0.00009 0.00000 0.02997 0.03044 -2.94028 D24 1.19560 0.00006 0.00000 0.02958 0.02994 1.22554 D25 1.08106 0.00005 0.00000 0.02635 0.02643 1.10749 D26 -1.02591 0.00006 0.00000 0.03132 0.03138 -0.99453 D27 3.14041 0.00003 0.00000 0.03092 0.03088 -3.11189 D28 -2.97127 0.00001 0.00000 0.02336 0.02351 -2.94776 D29 1.20495 0.00002 0.00000 0.02832 0.02846 1.23341 D30 -0.91192 -0.00001 0.00000 0.02793 0.02797 -0.88395 D31 0.01383 0.00001 0.00000 0.01296 0.01297 0.02680 D32 -3.12536 0.00001 0.00000 0.01347 0.01322 -3.11214 D33 -1.93273 0.00003 0.00000 0.02414 0.02475 -1.90797 D34 1.21127 0.00003 0.00000 0.02465 0.02500 1.23627 D35 2.68718 0.00000 0.00000 0.01381 0.01402 2.70120 D36 -0.45201 0.00000 0.00000 0.01432 0.01427 -0.43774 D37 -1.06308 -0.00002 0.00000 0.03156 0.03172 -1.03136 D38 1.04530 0.00006 0.00000 0.03726 0.03724 1.08255 D39 -3.12150 -0.00002 0.00000 0.03022 0.03024 -3.09126 D40 0.87906 -0.00010 0.00000 0.02465 0.02480 0.90386 D41 2.98744 -0.00003 0.00000 0.03035 0.03032 3.01776 D42 -1.17936 -0.00010 0.00000 0.02331 0.02332 -1.15604 D43 2.98771 -0.00002 0.00000 0.02754 0.02767 3.01537 D44 -1.18710 0.00006 0.00000 0.03324 0.03319 -1.15391 D45 0.92929 -0.00002 0.00000 0.02621 0.02619 0.95548 D46 -0.01957 0.00002 0.00000 0.00342 0.00358 -0.01599 D47 1.07097 0.00004 0.00000 -0.02820 -0.02874 1.04223 D48 3.12013 0.00002 0.00000 0.00301 0.00339 3.12351 D49 -2.07252 0.00004 0.00000 -0.02860 -0.02893 -2.10146 D50 -0.30855 0.00002 0.00000 0.02338 0.02380 -0.28475 D51 1.16068 -0.00002 0.00000 0.03660 0.03672 1.19740 D52 -0.56399 -0.00003 0.00000 0.04042 0.04060 -0.52339 D53 2.96319 0.00001 0.00000 0.05190 0.05194 3.01513 D54 -3.01532 -0.00007 0.00000 0.03711 0.03714 -2.97818 D55 1.54320 -0.00008 0.00000 0.04092 0.04102 1.58422 D56 -1.21281 -0.00005 0.00000 0.05240 0.05236 -1.16045 D57 -1.00378 0.00004 0.00000 0.04152 0.04162 -0.96216 D58 -2.72845 0.00003 0.00000 0.04533 0.04550 -2.68295 D59 0.79873 0.00007 0.00000 0.05681 0.05684 0.85557 D60 -0.01374 0.00005 0.00000 -0.05760 -0.05746 -0.07120 D61 2.07386 0.00004 0.00000 -0.06731 -0.06726 2.00660 D62 -2.17818 0.00002 0.00000 -0.07165 -0.07146 -2.24964 D63 -2.10229 -0.00001 0.00000 -0.06371 -0.06359 -2.16588 D64 -0.01469 -0.00001 0.00000 -0.07342 -0.07339 -0.08808 D65 2.01646 -0.00003 0.00000 -0.07777 -0.07759 1.93887 D66 2.15232 0.00007 0.00000 -0.05901 -0.05897 2.09335 D67 -2.04326 0.00007 0.00000 -0.06872 -0.06877 -2.11203 D68 -0.01212 0.00005 0.00000 -0.07306 -0.07297 -0.08508 D69 -1.19514 -0.00005 0.00000 -0.00732 -0.00718 -1.20232 D70 1.77719 -0.00002 0.00000 -0.01551 -0.01540 1.76179 D71 0.59903 -0.00004 0.00000 -0.00340 -0.00352 0.59551 D72 -2.71182 -0.00001 0.00000 -0.01159 -0.01175 -2.72357 D73 -2.94633 -0.00006 0.00000 -0.01435 -0.01431 -2.96065 D74 0.02600 -0.00003 0.00000 -0.02253 -0.02253 0.00346 D75 -1.14413 -0.00003 0.00000 0.04493 0.04501 -1.09912 D76 3.03331 0.00003 0.00000 0.05447 0.05470 3.08801 D77 1.02014 -0.00002 0.00000 0.05369 0.05422 1.07436 D78 0.58465 -0.00014 0.00000 0.04377 0.04364 0.62829 D79 -1.52110 -0.00007 0.00000 0.05331 0.05333 -1.46776 D80 2.74892 -0.00013 0.00000 0.05253 0.05285 2.80177 D81 -2.94637 -0.00008 0.00000 0.03689 0.03685 -2.90951 D82 1.23107 -0.00002 0.00000 0.04643 0.04654 1.27762 D83 -0.78210 -0.00007 0.00000 0.04565 0.04606 -0.73604 D84 1.19579 0.00002 0.00000 0.00163 0.00141 1.19720 D85 -1.77661 0.00001 0.00000 -0.00205 -0.00230 -1.77891 D86 -0.60121 0.00003 0.00000 -0.00752 -0.00735 -0.60856 D87 2.70958 0.00002 0.00000 -0.01119 -0.01106 2.69852 D88 2.94800 0.00000 0.00000 -0.00025 -0.00013 2.94787 D89 -0.02439 -0.00001 0.00000 -0.00393 -0.00385 -0.02824 D90 1.44298 0.00004 0.00000 -0.04411 -0.04333 1.39966 D91 0.88634 0.00006 0.00000 -0.00573 -0.00679 0.87954 D92 -0.75523 0.00010 0.00000 -0.04848 -0.04747 -0.80270 D93 -1.31188 0.00013 0.00000 -0.01010 -0.01093 -1.32281 D94 -2.77886 0.00000 0.00000 -0.04880 -0.04773 -2.82659 D95 2.94768 0.00002 0.00000 -0.01042 -0.01120 2.93648 D96 -0.00332 0.00002 0.00000 -0.01305 -0.01312 -0.01644 D97 2.96971 0.00004 0.00000 -0.00896 -0.00901 2.96070 D98 -2.97629 -0.00001 0.00000 -0.00479 -0.00482 -2.98112 D99 -0.00326 0.00001 0.00000 -0.00071 -0.00071 -0.00398 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.163250 0.001800 NO RMS Displacement 0.033690 0.001200 NO Predicted change in Energy=-4.998492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012811 5.363353 0.428692 2 6 0 -3.003663 3.943295 0.882089 3 6 0 -4.244045 3.386805 0.509868 4 6 0 -5.030098 4.474210 -0.139682 5 8 0 -4.250326 5.647328 -0.182317 6 8 0 -6.150891 4.557972 -0.615800 7 8 0 -2.214965 6.285536 0.466779 8 6 0 -3.321729 3.166231 -2.163403 9 6 0 -3.881152 2.146063 -1.225467 10 6 0 -1.484481 3.135800 -0.445814 11 6 0 -1.952366 3.681673 -1.754294 12 1 0 -3.244590 2.689075 -3.181243 13 1 0 -4.035483 4.028077 -2.273618 14 1 0 -1.197528 3.371422 -2.531941 15 1 0 -1.946288 4.806251 -1.743287 16 6 0 -3.026408 1.307033 -0.515726 17 6 0 -1.795739 1.817962 -0.104220 18 1 0 -0.614899 3.641890 0.005285 19 1 0 -4.922323 1.839930 -1.418424 20 1 0 -1.166972 1.252813 0.598317 21 1 0 -3.376426 0.333814 -0.144353 22 1 0 -2.391665 3.635534 1.733838 23 1 0 -4.752377 2.556803 1.007856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490711 0.000000 3 C 2.330079 1.409531 0.000000 4 C 2.276636 2.330736 1.490720 0.000000 5 O 1.409048 2.364500 2.364132 1.409279 0.000000 6 O 3.403990 3.539287 2.504960 1.220607 2.233104 7 O 1.220013 2.506117 3.538596 3.402010 2.229648 8 C 3.411999 3.159117 2.836494 2.953774 3.307996 9 C 3.720378 2.905481 2.163913 2.814121 3.671962 10 C 2.839462 2.173312 2.931130 3.802165 3.745277 11 C 2.952630 2.850296 3.234992 3.564762 3.408157 12 H 4.498568 4.259317 3.887163 3.952953 4.330857 13 H 3.182971 3.321194 2.864005 2.396242 2.653615 14 H 4.003548 3.904455 4.305126 4.650553 4.474378 15 H 2.483008 2.958942 3.517275 3.491660 2.907341 16 C 4.164834 2.984004 2.619148 3.766590 4.521869 17 C 3.786167 2.636082 2.971965 4.185451 4.549191 18 H 2.982061 2.562385 3.672924 4.495303 4.156116 19 H 4.412775 3.660296 2.563434 2.930227 4.059042 20 H 4.509150 3.269962 3.745680 5.083875 5.424778 21 H 5.075122 3.771060 3.240606 4.458424 5.385033 22 H 2.252685 1.093039 2.234118 3.342871 3.342691 23 H 3.352349 2.235214 1.093296 2.251760 3.349613 6 7 8 9 10 6 O 0.000000 7 O 4.432604 0.000000 8 C 3.512290 4.227630 0.000000 9 C 3.367598 4.772328 1.494464 0.000000 10 C 4.881276 3.359654 2.515257 2.707668 0.000000 11 C 4.437532 3.432525 1.519278 2.521502 1.492989 12 H 4.303587 5.225201 1.126777 2.127236 3.283309 13 H 2.739361 3.990011 1.124443 2.159726 3.262613 14 H 5.441995 4.303436 2.165677 3.226487 2.118912 15 H 4.360225 2.672988 2.181285 3.329931 2.164974 16 C 4.510101 5.138993 2.501734 1.392225 2.393076 17 C 5.170756 4.523385 2.895982 2.390354 1.396519 18 H 5.645543 3.124428 3.500912 3.797454 1.102629 19 H 3.088905 5.535991 2.208160 1.102265 3.800527 20 H 6.102262 5.142363 3.991396 3.389816 2.176387 21 H 5.075769 6.094709 3.478813 2.169747 3.394328 22 H 4.528076 2.942648 4.034074 3.632435 2.413213 23 H 2.932025 4.542541 3.532002 2.432174 3.623194 11 12 13 14 15 11 C 0.000000 12 H 2.165936 0.000000 13 H 2.174643 1.800617 0.000000 14 H 1.127285 2.253366 2.924366 0.000000 15 H 1.124649 2.869798 2.291625 1.800375 0.000000 16 C 2.885573 3.010419 3.393007 3.416377 3.862395 17 C 2.494132 3.510852 3.821957 2.943625 3.411610 18 H 2.210547 4.239940 4.128309 2.617275 2.487135 19 H 3.510766 2.577473 2.511141 4.178456 4.214426 20 H 3.471453 4.545813 4.917160 3.779941 4.326357 21 H 3.978445 3.845431 4.314593 4.435678 4.960301 22 H 3.515989 5.077528 4.349246 4.437634 3.695855 23 H 4.090827 4.454151 3.666968 5.082393 4.528018 16 17 18 19 20 16 C 0.000000 17 C 1.394608 0.000000 18 H 3.396819 2.175566 0.000000 19 H 2.166412 3.391629 4.881384 0.000000 20 H 2.168301 1.099226 2.522729 4.302861 0.000000 21 H 1.098903 2.168612 4.311820 2.506281 2.505555 22 H 3.299296 2.652764 2.478877 4.423255 2.909749 23 H 2.619580 3.244120 4.393323 2.535670 3.837088 21 22 23 21 H 0.000000 22 H 3.924120 0.000000 23 H 2.857011 2.695121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372015 -1.171734 -0.257155 2 6 0 -0.265292 -0.673516 -1.122697 3 6 0 -0.317142 0.734514 -1.083431 4 6 0 -1.477858 1.102189 -0.223316 5 8 0 -2.081297 -0.073022 0.267408 6 8 0 -1.990397 2.153700 0.125267 7 8 0 -1.772009 -2.273309 0.081915 8 6 0 0.901529 0.689345 1.477526 9 6 0 1.287546 1.386873 0.213458 10 6 0 1.446878 -1.311402 0.054105 11 6 0 1.042835 -0.821625 1.405357 12 1 0 1.564719 1.080527 2.300193 13 1 0 -0.150855 0.959806 1.766852 14 1 0 1.842323 -1.149146 2.129457 15 1 0 0.092153 -1.318771 1.742825 16 6 0 2.258476 0.836851 -0.619045 17 6 0 2.335567 -0.552612 -0.710576 18 1 0 1.343663 -2.395741 -0.117200 19 1 0 1.081790 2.469344 0.183276 20 1 0 2.966406 -1.024261 -1.477314 21 1 0 2.830301 1.471983 -1.309849 22 1 0 0.107121 -1.279314 -1.952789 23 1 0 0.028861 1.413321 -1.867523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201528 0.8804419 0.6766774 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5379446864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.016100 -0.000613 -0.018459 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501193147153E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375626 -0.001671465 0.000564966 2 6 0.001461151 0.001976818 -0.001028748 3 6 -0.001632012 0.001476062 -0.001304990 4 6 -0.000395652 -0.001183587 0.000174960 5 8 -0.000214008 -0.001722039 0.000226193 6 8 0.000150145 -0.000286271 0.000090737 7 8 0.001338091 0.000838754 0.000736187 8 6 -0.002230515 -0.001960996 0.000881580 9 6 -0.001473506 0.003155227 -0.004165450 10 6 -0.000806624 0.000012605 -0.001143463 11 6 0.002261868 -0.000899425 0.002257355 12 1 -0.000510323 -0.000289131 0.000784813 13 1 -0.000410958 -0.000664938 -0.000072999 14 1 0.000168818 0.000339122 0.000559878 15 1 -0.000406291 -0.000865706 0.001376568 16 6 0.000688399 -0.001557549 0.000654642 17 6 0.002445002 0.002228556 -0.000091494 18 1 -0.000428536 -0.000303136 -0.000304453 19 1 -0.000435837 0.000664042 0.000078762 20 1 0.000303751 0.000265744 0.000130757 21 1 -0.000089111 -0.000694274 -0.000031353 22 1 -0.000220195 0.000449715 -0.000234181 23 1 0.000060717 0.000691873 -0.000140268 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165450 RMS 0.001193958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550247 RMS 0.000650876 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 15 16 17 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 --- -0.06141 0.00054 0.00310 0.00866 0.01229 Eigenvalues --- 0.01333 0.01801 0.01974 0.02108 0.02261 Eigenvalues --- 0.02391 0.02855 0.03167 0.03432 0.03730 Eigenvalues --- 0.03907 0.04089 0.04496 0.04979 0.05164 Eigenvalues --- 0.05377 0.06477 0.06783 0.07047 0.07237 Eigenvalues --- 0.07635 0.07916 0.08654 0.08874 0.09957 Eigenvalues --- 0.10576 0.11484 0.12465 0.13788 0.15643 Eigenvalues --- 0.15859 0.17074 0.18491 0.19417 0.24398 Eigenvalues --- 0.25005 0.27200 0.27470 0.29424 0.31112 Eigenvalues --- 0.31316 0.31383 0.31483 0.32613 0.32685 Eigenvalues --- 0.32782 0.33052 0.33117 0.33825 0.34085 Eigenvalues --- 0.34246 0.37407 0.37769 0.43401 0.53414 Eigenvalues --- 0.59339 0.96358 1.012221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D78 D19 1 0.52487 0.50580 -0.16019 -0.14624 0.14371 R5 D86 D80 D6 D36 1 -0.14111 0.13757 -0.13678 -0.13454 0.13200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00197 0.00207 -0.00056 -0.06141 2 R2 -0.02466 -0.01217 -0.00033 0.00054 3 R3 0.00056 -0.00735 -0.00059 0.00310 4 R4 0.17790 0.07281 -0.00029 0.00866 5 R5 0.06659 -0.14111 0.00029 0.01229 6 R6 -0.30375 0.52487 -0.00013 0.01333 7 R7 0.01239 -0.01000 -0.00016 0.01801 8 R8 0.00544 0.00623 -0.00013 0.01974 9 R9 -0.36877 0.50580 0.00015 0.02108 10 R10 0.01235 -0.00715 -0.00001 0.02261 11 R11 -0.00714 -0.00597 0.00008 0.02391 12 R12 0.00041 -0.00748 0.00006 0.02855 13 R13 0.29711 0.02148 -0.00004 0.03167 14 R14 0.02763 -0.00894 0.00054 0.03432 15 R15 0.00604 -0.01942 -0.00002 0.03730 16 R16 -0.00312 0.00060 -0.00009 0.03907 17 R17 -0.00144 -0.00160 -0.00001 0.04089 18 R18 0.05930 -0.11654 -0.00030 0.04496 19 R19 0.00713 -0.00373 -0.00021 0.04979 20 R20 0.01468 -0.01682 0.00040 0.05164 21 R21 0.05383 -0.11820 -0.00007 0.05377 22 R22 0.00703 -0.00362 -0.00016 0.06477 23 R23 -0.00279 -0.00264 0.00023 0.06783 24 R24 0.00769 0.00278 0.00014 0.07047 25 R25 -0.03001 0.08171 -0.00031 0.07237 26 R26 -0.00262 -0.00253 -0.00019 0.07635 27 R27 -0.00270 -0.00028 -0.00049 0.07916 28 A1 0.00982 -0.00944 0.00047 0.08654 29 A2 -0.00008 0.00935 0.00105 0.08874 30 A3 -0.06407 0.04353 -0.00034 0.09957 31 A4 -0.00972 0.00014 -0.00025 0.10576 32 A5 0.01393 -0.02038 -0.00098 0.11484 33 A6 -0.01779 0.02253 0.00043 0.12465 34 A7 0.07022 -0.05517 0.00005 0.13788 35 A8 -0.01935 0.01719 0.00038 0.15643 36 A9 0.01899 -0.02810 -0.00023 0.15859 37 A10 -0.05105 0.03532 0.00011 0.17074 38 A11 0.08374 -0.06436 -0.00075 0.18491 39 A12 -0.00667 0.01222 0.00254 0.19417 40 A13 -0.00043 0.00072 -0.00042 0.24398 41 A14 -0.05250 0.03203 0.00041 0.25005 42 A15 0.06942 -0.05119 0.00122 0.27200 43 A16 -0.02882 0.02599 0.00004 0.27470 44 A17 0.10146 -0.08472 -0.00053 0.29424 45 A18 -0.00333 -0.00632 -0.00193 0.31112 46 A19 0.00017 0.00521 -0.00042 0.31316 47 A20 0.00315 0.00111 0.00023 0.31383 48 A21 0.01810 -0.01904 -0.00011 0.31483 49 A22 -0.02617 -0.00952 0.00157 0.32613 50 A23 -0.01297 0.01636 0.00057 0.32685 51 A24 0.00549 0.00242 0.00037 0.32782 52 A25 -0.00390 0.00163 0.00019 0.33052 53 A26 0.00251 -0.01265 0.00042 0.33117 54 A27 0.00502 -0.00561 0.00485 0.33825 55 A28 0.00513 -0.00353 0.00080 0.34085 56 A29 0.04548 -0.04909 -0.00225 0.34246 57 A30 0.09031 -0.05876 0.00259 0.37407 58 A31 0.01855 -0.01887 0.00375 0.37769 59 A32 -0.04604 0.03183 0.00156 0.43401 60 A33 -0.00410 0.00552 -0.00020 0.53414 61 A34 -0.01242 0.01382 0.00036 0.59339 62 A35 0.04452 -0.05404 -0.00110 0.96358 63 A36 0.07092 -0.05713 0.00107 1.01222 64 A37 0.04755 -0.04002 0.000001000.00000 65 A38 -0.04429 0.03898 0.000001000.00000 66 A39 -0.00719 0.01283 0.000001000.00000 67 A40 -0.01437 0.00900 0.000001000.00000 68 A41 -0.02071 0.01943 0.000001000.00000 69 A42 0.00533 -0.01908 0.000001000.00000 70 A43 0.01505 -0.01441 0.000001000.00000 71 A44 0.00540 -0.01489 0.000001000.00000 72 A45 -0.00371 0.01770 0.000001000.00000 73 A46 -0.00021 0.00993 0.000001000.00000 74 A47 -0.07754 0.06475 0.000001000.00000 75 A48 -0.08506 0.06694 0.000001000.00000 76 A49 -0.01612 0.01441 0.000001000.00000 77 A50 -0.00651 0.01154 0.000001000.00000 78 A51 0.02682 -0.02379 0.000001000.00000 79 A52 -0.02044 0.02418 0.000001000.00000 80 A53 -0.00490 0.00720 0.000001000.00000 81 A54 0.02919 -0.02900 0.000001000.00000 82 D1 0.00316 0.02919 0.000001000.00000 83 D2 0.04636 -0.01644 0.000001000.00000 84 D3 0.18369 -0.12221 0.000001000.00000 85 D4 -0.00283 0.01686 0.000001000.00000 86 D5 0.04036 -0.02878 0.000001000.00000 87 D6 0.17769 -0.13454 0.000001000.00000 88 D7 -0.04705 0.03129 0.000001000.00000 89 D8 0.13348 -0.12011 0.000001000.00000 90 D9 -0.00757 -0.03459 0.000001000.00000 91 D10 -0.00284 -0.02485 0.000001000.00000 92 D11 0.04335 -0.03046 0.000001000.00000 93 D12 0.04752 -0.02382 0.000001000.00000 94 D13 0.00225 -0.01165 0.000001000.00000 95 D14 0.07707 -0.06376 0.000001000.00000 96 D15 0.18606 -0.16019 0.000001000.00000 97 D16 -0.07728 0.05263 0.000001000.00000 98 D17 -0.00246 0.00052 0.000001000.00000 99 D18 0.10653 -0.09591 0.000001000.00000 100 D19 -0.17908 0.14371 0.000001000.00000 101 D20 -0.10426 0.09160 0.000001000.00000 102 D21 0.00473 -0.00483 0.000001000.00000 103 D22 -0.02470 0.02446 0.000001000.00000 104 D23 -0.00325 0.00671 0.000001000.00000 105 D24 -0.00788 0.01329 0.000001000.00000 106 D25 -0.00904 0.01739 0.000001000.00000 107 D26 0.01240 -0.00036 0.000001000.00000 108 D27 0.00777 0.00621 0.000001000.00000 109 D28 -0.02679 0.02380 0.000001000.00000 110 D29 -0.00534 0.00605 0.000001000.00000 111 D30 -0.00997 0.01263 0.000001000.00000 112 D31 -0.00688 -0.00935 0.000001000.00000 113 D32 -0.00412 -0.00893 0.000001000.00000 114 D33 -0.03132 0.00614 0.000001000.00000 115 D34 -0.02856 0.00656 0.000001000.00000 116 D35 -0.18699 0.13158 0.000001000.00000 117 D36 -0.18423 0.13200 0.000001000.00000 118 D37 0.00369 -0.00117 0.000001000.00000 119 D38 -0.01574 0.01040 0.000001000.00000 120 D39 -0.00880 0.01085 0.000001000.00000 121 D40 0.02312 -0.00747 0.000001000.00000 122 D41 0.00369 0.00410 0.000001000.00000 123 D42 0.01063 0.00454 0.000001000.00000 124 D43 0.02038 -0.00251 0.000001000.00000 125 D44 0.00095 0.00906 0.000001000.00000 126 D45 0.00790 0.00950 0.000001000.00000 127 D46 0.00857 0.02807 0.000001000.00000 128 D47 -0.02943 0.04556 0.000001000.00000 129 D48 0.00638 0.02775 0.000001000.00000 130 D49 -0.03161 0.04523 0.000001000.00000 131 D50 -0.05618 0.02760 0.000001000.00000 132 D51 0.00521 0.01808 0.000001000.00000 133 D52 -0.11752 0.10938 0.000001000.00000 134 D53 0.04989 -0.02849 0.000001000.00000 135 D54 0.00403 0.01414 0.000001000.00000 136 D55 -0.11869 0.10544 0.000001000.00000 137 D56 0.04871 -0.03242 0.000001000.00000 138 D57 0.01116 0.01215 0.000001000.00000 139 D58 -0.11157 0.10346 0.000001000.00000 140 D59 0.05583 -0.03441 0.000001000.00000 141 D60 -0.02870 0.02250 0.000001000.00000 142 D61 -0.03133 0.00302 0.000001000.00000 143 D62 -0.02002 -0.00419 0.000001000.00000 144 D63 -0.02901 0.01769 0.000001000.00000 145 D64 -0.03165 -0.00179 0.000001000.00000 146 D65 -0.02033 -0.00900 0.000001000.00000 147 D66 -0.03939 0.03224 0.000001000.00000 148 D67 -0.04203 0.01276 0.000001000.00000 149 D68 -0.03071 0.00555 0.000001000.00000 150 D69 0.04536 -0.04195 0.000001000.00000 151 D70 0.07465 -0.03068 0.000001000.00000 152 D71 0.14504 -0.12927 0.000001000.00000 153 D72 0.17434 -0.11800 0.000001000.00000 154 D73 -0.02840 0.01310 0.000001000.00000 155 D74 0.00089 0.02438 0.000001000.00000 156 D75 0.06417 -0.05728 0.000001000.00000 157 D76 0.06641 -0.03523 0.000001000.00000 158 D77 0.06553 -0.04782 0.000001000.00000 159 D78 0.16223 -0.14624 0.000001000.00000 160 D79 0.16447 -0.12419 0.000001000.00000 161 D80 0.16359 -0.13678 0.000001000.00000 162 D81 -0.01282 0.01449 0.000001000.00000 163 D82 -0.01058 0.03653 0.000001000.00000 164 D83 -0.01146 0.02394 0.000001000.00000 165 D84 -0.06204 0.04828 0.000001000.00000 166 D85 -0.09107 0.03484 0.000001000.00000 167 D86 -0.14741 0.13757 0.000001000.00000 168 D87 -0.17644 0.12413 0.000001000.00000 169 D88 0.03467 -0.03203 0.000001000.00000 170 D89 0.00563 -0.04547 0.000001000.00000 171 D90 -0.02119 -0.00368 0.000001000.00000 172 D91 0.02793 -0.00836 0.000001000.00000 173 D92 -0.00272 -0.03126 0.000001000.00000 174 D93 0.04640 -0.03594 0.000001000.00000 175 D94 -0.00711 -0.02820 0.000001000.00000 176 D95 0.04201 -0.03288 0.000001000.00000 177 D96 -0.01091 0.00085 0.000001000.00000 178 D97 0.01462 0.01774 0.000001000.00000 179 D98 -0.03660 -0.01411 0.000001000.00000 180 D99 -0.01108 0.00278 0.000001000.00000 RFO step: Lambda0=5.182286067D-06 Lambda=-4.90288332D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02584579 RMS(Int)= 0.00045503 Iteration 2 RMS(Cart)= 0.00049941 RMS(Int)= 0.00019557 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81703 -0.00235 0.00000 -0.00451 -0.00472 2.81231 R2 2.66271 0.00062 0.00000 0.00143 0.00100 2.66371 R3 2.30549 0.00153 0.00000 0.00109 0.00109 2.30658 R4 4.69221 -0.00084 0.00000 -0.09704 -0.09657 4.59563 R5 2.66363 0.00172 0.00000 0.00136 0.00129 2.66492 R6 4.10697 0.00010 0.00000 -0.00692 -0.00713 4.09984 R7 2.06554 -0.00043 0.00000 -0.00075 -0.00075 2.06480 R8 2.81705 -0.00217 0.00000 -0.00532 -0.00536 2.81169 R9 4.08920 0.00017 0.00000 0.01487 0.01481 4.10401 R10 2.06603 -0.00062 0.00000 -0.00157 -0.00157 2.06446 R11 2.66315 -0.00034 0.00000 0.00066 0.00047 2.66362 R12 2.30661 -0.00019 0.00000 -0.00011 -0.00011 2.30650 R13 5.49408 -0.00023 0.00000 -0.18456 -0.18464 5.30944 R14 2.82413 -0.00355 0.00000 -0.00926 -0.00905 2.81508 R15 2.87102 0.00273 0.00000 0.00550 0.00565 2.87667 R16 2.12930 -0.00062 0.00000 -0.00134 -0.00134 2.12796 R17 2.12489 -0.00024 0.00000 -0.00078 -0.00078 2.12411 R18 2.63092 0.00277 0.00000 0.00421 0.00424 2.63517 R19 2.08298 0.00021 0.00000 0.00010 0.00010 2.08308 R20 2.82134 -0.00256 0.00000 -0.00672 -0.00688 2.81446 R21 2.63904 -0.00197 0.00000 -0.00434 -0.00429 2.63475 R22 2.08367 -0.00060 0.00000 -0.00093 -0.00093 2.08273 R23 2.13026 -0.00037 0.00000 -0.00190 -0.00190 2.12836 R24 2.12528 -0.00082 0.00000 -0.00155 -0.00113 2.12415 R25 2.63543 0.00183 0.00000 0.00429 0.00437 2.63980 R26 2.07663 0.00063 0.00000 0.00124 0.00124 2.07786 R27 2.07724 0.00012 0.00000 0.00040 0.00040 2.07763 A1 1.90632 -0.00077 0.00000 -0.00286 -0.00284 1.90348 A2 2.35540 -0.00029 0.00000 -0.00186 -0.00187 2.35353 A3 1.62050 -0.00059 0.00000 -0.00823 -0.00872 1.61178 A4 2.02145 0.00106 0.00000 0.00476 0.00471 2.02616 A5 1.48670 0.00050 0.00000 0.04765 0.04811 1.53481 A6 1.86541 0.00009 0.00000 0.00119 0.00099 1.86640 A7 1.74406 0.00038 0.00000 0.00117 0.00108 1.74513 A8 2.10443 -0.00046 0.00000 -0.00419 -0.00401 2.10042 A9 1.88293 -0.00014 0.00000 -0.00473 -0.00472 1.87821 A10 2.19855 0.00027 0.00000 0.00001 0.00008 2.19863 A11 1.55092 -0.00005 0.00000 0.00841 0.00840 1.55932 A12 1.86617 0.00047 0.00000 0.00201 0.00207 1.86823 A13 1.86562 0.00013 0.00000 0.00654 0.00622 1.87183 A14 2.20012 -0.00008 0.00000 -0.00094 -0.00090 2.19923 A15 1.72870 -0.00025 0.00000 0.00394 0.00383 1.73253 A16 2.10259 -0.00040 0.00000 -0.00039 -0.00043 2.10217 A17 1.57875 0.00006 0.00000 -0.01065 -0.01040 1.56835 A18 1.90565 -0.00082 0.00000 -0.00280 -0.00304 1.90262 A19 2.35209 0.00010 0.00000 0.00141 0.00152 2.35362 A20 2.02544 0.00072 0.00000 0.00139 0.00151 2.02695 A21 1.88081 0.00105 0.00000 0.00295 0.00310 1.88391 A22 1.78639 0.00009 0.00000 -0.01485 -0.01534 1.77105 A23 1.98230 -0.00007 0.00000 -0.00024 -0.00053 1.98177 A24 1.87914 -0.00046 0.00000 -0.00555 -0.00539 1.87375 A25 1.92529 -0.00039 0.00000 -0.00180 -0.00177 1.92352 A26 1.90203 0.00049 0.00000 0.00314 0.00314 1.90517 A27 1.91610 0.00046 0.00000 0.00407 0.00424 1.92034 A28 1.85406 -0.00004 0.00000 0.00028 0.00022 1.85428 A29 1.74637 0.00008 0.00000 -0.00453 -0.00465 1.74172 A30 1.61049 -0.00009 0.00000 0.00420 0.00425 1.61474 A31 1.71249 -0.00007 0.00000 -0.00868 -0.00868 1.70381 A32 2.09615 -0.00055 0.00000 -0.00492 -0.00501 2.09114 A33 2.01895 0.00009 0.00000 0.00209 0.00214 2.02109 A34 2.09645 0.00048 0.00000 0.00637 0.00641 2.10286 A35 1.75238 -0.00023 0.00000 -0.00922 -0.00943 1.74295 A36 1.61618 0.00059 0.00000 0.00545 0.00547 1.62165 A37 1.70194 -0.00010 0.00000 -0.00001 0.00015 1.70209 A38 2.08237 -0.00008 0.00000 0.00421 0.00426 2.08663 A39 2.02404 0.00028 0.00000 -0.00112 -0.00120 2.02285 A40 2.10462 -0.00032 0.00000 -0.00166 -0.00162 2.10300 A41 1.97623 0.00063 0.00000 0.00482 0.00442 1.98066 A42 1.90117 0.00024 0.00000 0.00343 0.00345 1.90462 A43 1.92490 -0.00014 0.00000 -0.00269 -0.00222 1.92269 A44 1.86933 -0.00040 0.00000 0.00216 0.00224 1.87156 A45 1.93406 -0.00040 0.00000 -0.00927 -0.00933 1.92474 A46 1.85286 0.00003 0.00000 0.00180 0.00163 1.85449 A47 1.80348 0.00043 0.00000 0.04596 0.04565 1.84913 A48 1.86528 0.00003 0.00000 0.05929 0.05977 1.92505 A49 2.06168 -0.00038 0.00000 0.00029 0.00018 2.06186 A50 2.10652 0.00021 0.00000 0.00090 0.00094 2.10745 A51 2.10112 0.00016 0.00000 -0.00003 0.00001 2.10114 A52 2.06034 0.00019 0.00000 0.00086 0.00078 2.06112 A53 2.11065 -0.00051 0.00000 -0.00254 -0.00250 2.10814 A54 2.10017 0.00032 0.00000 0.00133 0.00136 2.10153 D1 0.01710 -0.00019 0.00000 -0.01960 -0.01941 -0.00231 D2 1.97651 -0.00017 0.00000 -0.02391 -0.02382 1.95269 D3 -2.65583 -0.00010 0.00000 -0.01418 -0.01414 -2.66997 D4 -3.11840 -0.00013 0.00000 -0.02875 -0.02859 3.13620 D5 -1.15899 -0.00011 0.00000 -0.03306 -0.03300 -1.19199 D6 0.49186 -0.00004 0.00000 -0.02334 -0.02332 0.46854 D7 -1.61683 -0.00001 0.00000 0.03042 0.03064 -1.58619 D8 1.99343 0.00008 0.00000 0.03583 0.03590 2.02933 D9 -0.00025 0.00007 0.00000 0.01165 0.01150 0.01125 D10 3.13655 0.00002 0.00000 0.01883 0.01872 -3.12791 D11 0.14962 -0.00008 0.00000 -0.04443 -0.04508 0.10453 D12 2.50387 -0.00034 0.00000 -0.04638 -0.04641 2.45747 D13 -0.02589 0.00019 0.00000 0.01888 0.01883 -0.00706 D14 1.81226 0.00015 0.00000 0.02669 0.02645 1.83872 D15 -2.66663 0.00030 0.00000 0.01744 0.01729 -2.64934 D16 -1.88801 -0.00022 0.00000 0.01900 0.01914 -1.86887 D17 -0.04986 -0.00026 0.00000 0.02681 0.02677 -0.02309 D18 1.75444 -0.00011 0.00000 0.01756 0.01760 1.77204 D19 2.61448 -0.00016 0.00000 0.01166 0.01178 2.62626 D20 -1.83056 -0.00020 0.00000 0.01947 0.01941 -1.81115 D21 -0.02626 -0.00006 0.00000 0.01023 0.01024 -0.01602 D22 -0.83826 -0.00061 0.00000 -0.01813 -0.01784 -0.85611 D23 -2.94028 -0.00063 0.00000 -0.02229 -0.02199 -2.96227 D24 1.22554 -0.00040 0.00000 -0.02159 -0.02136 1.20418 D25 1.10749 -0.00040 0.00000 -0.01782 -0.01780 1.08968 D26 -0.99453 -0.00042 0.00000 -0.02198 -0.02195 -1.01648 D27 -3.11189 -0.00019 0.00000 -0.02129 -0.02132 -3.13321 D28 -2.94776 -0.00016 0.00000 -0.01557 -0.01549 -2.96325 D29 1.23341 -0.00018 0.00000 -0.01973 -0.01964 1.21377 D30 -0.88395 0.00005 0.00000 -0.01903 -0.01902 -0.90296 D31 0.02680 -0.00018 0.00000 -0.01257 -0.01256 0.01424 D32 -3.11214 -0.00004 0.00000 -0.01081 -0.01096 -3.12310 D33 -1.90797 -0.00036 0.00000 -0.02175 -0.02140 -1.92937 D34 1.23627 -0.00021 0.00000 -0.02000 -0.01980 1.21646 D35 2.70120 -0.00019 0.00000 -0.01148 -0.01134 2.68986 D36 -0.43774 -0.00004 0.00000 -0.00972 -0.00975 -0.44749 D37 -1.03136 0.00016 0.00000 -0.02174 -0.02161 -1.05297 D38 1.08255 -0.00041 0.00000 -0.02652 -0.02651 1.05604 D39 -3.09126 0.00006 0.00000 -0.02037 -0.02034 -3.11159 D40 0.90386 0.00061 0.00000 -0.01617 -0.01607 0.88779 D41 3.01776 0.00004 0.00000 -0.02095 -0.02096 2.99681 D42 -1.15604 0.00051 0.00000 -0.01480 -0.01479 -1.17083 D43 3.01537 0.00019 0.00000 -0.01818 -0.01809 2.99728 D44 -1.15391 -0.00038 0.00000 -0.02296 -0.02298 -1.17689 D45 0.95548 0.00009 0.00000 -0.01681 -0.01681 0.93867 D46 -0.01599 0.00005 0.00000 0.00023 0.00033 -0.01566 D47 1.04223 -0.00009 0.00000 0.02233 0.02200 1.06423 D48 3.12351 -0.00006 0.00000 -0.00115 -0.00093 3.12258 D49 -2.10146 -0.00020 0.00000 0.02095 0.02075 -2.08071 D50 -0.28475 -0.00026 0.00000 -0.01759 -0.01733 -0.30208 D51 1.19740 -0.00014 0.00000 -0.03105 -0.03094 1.16646 D52 -0.52339 0.00006 0.00000 -0.03194 -0.03181 -0.55520 D53 3.01513 -0.00015 0.00000 -0.04284 -0.04279 2.97234 D54 -2.97818 0.00012 0.00000 -0.03110 -0.03107 -3.00925 D55 1.58422 0.00031 0.00000 -0.03200 -0.03194 1.55228 D56 -1.16045 0.00011 0.00000 -0.04290 -0.04292 -1.20337 D57 -0.96216 -0.00040 0.00000 -0.03484 -0.03476 -0.99692 D58 -2.68295 -0.00020 0.00000 -0.03573 -0.03563 -2.71857 D59 0.85557 -0.00040 0.00000 -0.04664 -0.04661 0.80897 D60 -0.07120 -0.00004 0.00000 0.04603 0.04613 -0.02508 D61 2.00660 0.00003 0.00000 0.05412 0.05414 2.06074 D62 -2.24964 0.00012 0.00000 0.05677 0.05686 -2.19278 D63 -2.16588 0.00024 0.00000 0.05102 0.05111 -2.11477 D64 -0.08808 0.00031 0.00000 0.05911 0.05913 -0.02895 D65 1.93887 0.00040 0.00000 0.06176 0.06185 2.00072 D66 2.09335 -0.00025 0.00000 0.04663 0.04667 2.14003 D67 -2.11203 -0.00018 0.00000 0.05472 0.05469 -2.05734 D68 -0.08508 -0.00008 0.00000 0.05737 0.05741 -0.02768 D69 -1.20232 0.00019 0.00000 0.00538 0.00545 -1.19687 D70 1.76179 0.00015 0.00000 0.01272 0.01277 1.77456 D71 0.59551 0.00013 0.00000 0.00176 0.00169 0.59720 D72 -2.72357 0.00010 0.00000 0.00911 0.00901 -2.71455 D73 -2.96065 0.00024 0.00000 0.01203 0.01206 -2.94859 D74 0.00346 0.00021 0.00000 0.01937 0.01938 0.02285 D75 -1.09912 0.00001 0.00000 -0.03743 -0.03739 -1.13651 D76 3.08801 -0.00041 0.00000 -0.04607 -0.04592 3.04209 D77 1.07436 -0.00001 0.00000 -0.04461 -0.04427 1.03008 D78 0.62829 0.00054 0.00000 -0.03536 -0.03543 0.59286 D79 -1.46776 0.00012 0.00000 -0.04399 -0.04397 -1.51173 D80 2.80177 0.00052 0.00000 -0.04253 -0.04232 2.75945 D81 -2.90951 0.00016 0.00000 -0.03204 -0.03208 -2.94159 D82 1.27762 -0.00026 0.00000 -0.04068 -0.04061 1.23701 D83 -0.73604 0.00014 0.00000 -0.03922 -0.03896 -0.77500 D84 1.19720 -0.00004 0.00000 -0.00077 -0.00088 1.19632 D85 -1.77891 -0.00006 0.00000 0.00154 0.00140 -1.77751 D86 -0.60856 -0.00010 0.00000 0.00596 0.00607 -0.60249 D87 2.69852 -0.00012 0.00000 0.00827 0.00835 2.70687 D88 2.94787 0.00016 0.00000 0.00229 0.00237 2.95024 D89 -0.02824 0.00014 0.00000 0.00460 0.00465 -0.02359 D90 1.39966 0.00005 0.00000 0.03304 0.03353 1.43318 D91 0.87954 -0.00019 0.00000 0.00627 0.00560 0.88514 D92 -0.80270 -0.00038 0.00000 0.03561 0.03623 -0.76646 D93 -1.32281 -0.00062 0.00000 0.00884 0.00831 -1.31450 D94 -2.82659 0.00028 0.00000 0.03673 0.03739 -2.78920 D95 2.93648 0.00004 0.00000 0.00996 0.00946 2.94595 D96 -0.01644 -0.00002 0.00000 0.01118 0.01113 -0.00531 D97 2.96070 -0.00008 0.00000 0.00850 0.00848 2.96918 D98 -2.98112 0.00001 0.00000 0.00376 0.00373 -2.97738 D99 -0.00398 -0.00005 0.00000 0.00108 0.00108 -0.00289 Item Value Threshold Converged? Maximum Force 0.003550 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.126389 0.001800 NO RMS Displacement 0.025756 0.001200 NO Predicted change in Energy=-2.760208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993291 5.366242 0.452279 2 6 0 -2.998321 3.942183 0.884486 3 6 0 -4.242445 3.400648 0.500300 4 6 0 -5.008199 4.492458 -0.159520 5 8 0 -4.217826 5.659337 -0.181368 6 8 0 -6.119237 4.586262 -0.656038 7 8 0 -2.195027 6.286386 0.529377 8 6 0 -3.331819 3.138590 -2.171455 9 6 0 -3.886768 2.130742 -1.225196 10 6 0 -1.491107 3.137741 -0.452709 11 6 0 -1.977772 3.690009 -1.747432 12 1 0 -3.228926 2.636907 -3.174326 13 1 0 -4.062630 3.980531 -2.314605 14 1 0 -1.211455 3.429225 -2.530535 15 1 0 -2.013170 4.812639 -1.703422 16 6 0 -3.023157 1.299555 -0.512559 17 6 0 -1.790103 1.819346 -0.111578 18 1 0 -0.619211 3.646032 -0.009833 19 1 0 -4.932191 1.829986 -1.403348 20 1 0 -1.150413 1.259553 0.585695 21 1 0 -3.364362 0.324224 -0.136615 22 1 0 -2.394733 3.621950 1.737131 23 1 0 -4.765062 2.578326 0.994408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488211 0.000000 3 C 2.329432 1.410214 0.000000 4 C 2.279836 2.330742 1.487882 0.000000 5 O 1.409574 2.360477 2.359439 1.409529 0.000000 6 O 3.407092 3.539515 2.503028 1.220547 2.234316 7 O 1.220588 2.503332 3.538397 3.406860 2.233846 8 C 3.458470 3.177382 2.834817 2.948066 3.331609 9 C 3.752424 2.919146 2.171751 2.823292 3.694612 10 C 2.835802 2.169542 2.923560 3.780364 3.723851 11 C 2.946143 2.834097 3.203868 3.514096 3.368775 12 H 4.545004 4.269764 3.887595 3.962062 4.367013 13 H 3.274038 3.371706 2.879633 2.408435 2.719038 14 H 3.977959 3.888237 4.286453 4.600809 4.419305 15 H 2.431904 2.902668 3.437990 3.384723 2.809636 16 C 4.179682 2.989287 2.631945 3.776196 4.532617 17 C 3.787620 2.637873 2.981424 4.183774 4.543593 18 H 2.967983 2.558843 3.667189 4.472366 4.127088 19 H 4.439346 3.665436 2.562539 2.939668 4.082583 20 H 4.503209 3.271169 3.761946 5.088175 5.418072 21 H 5.089836 3.777071 3.262065 4.480725 5.403131 22 H 2.247592 1.092645 2.234450 3.344439 3.339948 23 H 3.347470 2.234628 1.092467 2.248236 3.342835 6 7 8 9 10 6 O 0.000000 7 O 4.437912 0.000000 8 C 3.487398 4.300629 0.000000 9 C 3.367111 4.817665 1.489674 0.000000 10 C 4.853776 3.372530 2.518394 2.711083 0.000000 11 C 4.375630 3.460091 1.522268 2.519585 1.489346 12 H 4.300658 5.301421 1.126066 2.118506 3.267729 13 H 2.710606 4.110126 1.124030 2.153940 3.284765 14 H 5.379480 4.300448 2.170104 3.247655 2.116727 15 H 4.243589 2.681491 2.181818 3.306303 2.154557 16 C 4.517603 5.161386 2.495847 1.394470 2.393676 17 C 5.166590 4.530920 2.891432 2.394392 1.394250 18 H 5.617108 3.121765 3.505474 3.801334 1.102135 19 H 3.092670 5.575572 2.205362 1.102317 3.801973 20 H 6.107217 5.134534 3.986374 3.394986 2.173003 21 H 5.101382 6.112141 3.473080 2.172883 3.394831 22 H 4.530904 2.932195 4.048310 3.636654 2.417932 23 H 2.930796 4.535531 3.520052 2.428657 3.622965 11 12 13 14 15 11 C 0.000000 12 H 2.170354 0.000000 13 H 2.180073 1.799864 0.000000 14 H 1.126278 2.261067 2.912003 0.000000 15 H 1.124050 2.894034 2.294828 1.800194 0.000000 16 C 2.886522 2.985943 3.393451 3.448186 3.844474 17 C 2.492111 3.481242 3.832548 2.962751 3.397576 18 H 2.206099 4.224094 4.157042 2.598403 2.484419 19 H 3.508086 2.586232 2.492262 4.203807 4.184131 20 H 3.469167 4.511660 4.929144 3.797643 4.313794 21 H 3.980687 3.820279 4.312748 4.472906 4.942314 22 H 3.510081 5.078248 4.396251 4.432862 3.660701 23 H 4.064789 4.443140 3.661851 5.077143 4.454588 16 17 18 19 20 16 C 0.000000 17 C 1.396921 0.000000 18 H 3.396710 2.172124 0.000000 19 H 2.172389 3.397278 4.882797 0.000000 20 H 2.171389 1.099437 2.516369 4.310862 0.000000 21 H 1.099557 2.171246 4.311187 2.515952 2.509610 22 H 3.293864 2.651921 2.490972 4.417289 2.907758 23 H 2.634471 3.263378 4.397338 2.517376 3.869354 21 22 23 21 H 0.000000 22 H 3.914857 0.000000 23 H 2.884813 2.694300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409404 -1.150259 -0.242312 2 6 0 -0.284419 -0.696572 -1.104490 3 6 0 -0.301317 0.713499 -1.093667 4 6 0 -1.441917 1.129328 -0.233487 5 8 0 -2.078901 -0.021730 0.272564 6 8 0 -1.919007 2.200551 0.105041 7 8 0 -1.852889 -2.236852 0.093055 8 6 0 0.943468 0.733996 1.453150 9 6 0 1.342879 1.367551 0.165435 10 6 0 1.398805 -1.342224 0.102490 11 6 0 0.993180 -0.787174 1.423679 12 1 0 1.648258 1.111484 2.246118 13 1 0 -0.082788 1.079848 1.754195 14 1 0 1.744793 -1.146599 2.181565 15 1 0 0.001519 -1.213370 1.737453 16 6 0 2.292191 0.748239 -0.646850 17 6 0 2.318936 -0.647986 -0.681936 18 1 0 1.260723 -2.428048 -0.026434 19 1 0 1.163345 2.452425 0.088495 20 1 0 2.935830 -1.174291 -1.424368 21 1 0 2.890096 1.334071 -1.359825 22 1 0 0.074868 -1.327881 -1.920721 23 1 0 0.055320 1.366214 -1.893828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200395 0.8804761 0.6751454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5228180637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.012222 0.000285 0.014580 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) = -0.503969637817E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117708 0.000161823 0.000018454 2 6 -0.000185985 -0.000146130 0.000117923 3 6 0.000184724 -0.000084265 -0.000065263 4 6 0.000022635 0.000009171 0.000122817 5 8 0.000000186 0.000203476 -0.000217931 6 8 0.000106950 0.000016758 -0.000039043 7 8 -0.000088628 -0.000047849 0.000014653 8 6 0.000132501 0.000149989 -0.000021760 9 6 0.000109463 -0.000228140 0.000201499 10 6 0.000116882 0.000012475 0.000049546 11 6 -0.000111746 0.000159109 -0.000262645 12 1 0.000066294 -0.000050220 -0.000009848 13 1 0.000010413 0.000045622 -0.000071146 14 1 0.000005911 0.000042285 -0.000062059 15 1 -0.000299042 -0.000107489 0.000127755 16 6 -0.000029522 0.000105784 -0.000063652 17 6 -0.000178216 -0.000224452 0.000030302 18 1 0.000047822 0.000035920 0.000013613 19 1 0.000004422 -0.000004647 0.000087316 20 1 -0.000024643 -0.000018156 0.000024182 21 1 0.000008160 0.000033518 -0.000018247 22 1 0.000010410 -0.000075884 -0.000011816 23 1 -0.000026700 0.000011304 0.000035351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299042 RMS 0.000108420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217725 RMS 0.000052429 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 16 17 25 26 27 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 --- -0.06056 0.00045 0.00372 0.00833 0.01213 Eigenvalues --- 0.01311 0.01814 0.01976 0.02109 0.02260 Eigenvalues --- 0.02394 0.02848 0.03163 0.03390 0.03719 Eigenvalues --- 0.03895 0.04098 0.04509 0.04968 0.05207 Eigenvalues --- 0.05380 0.06485 0.06788 0.07055 0.07244 Eigenvalues --- 0.07622 0.07907 0.08672 0.08872 0.09969 Eigenvalues --- 0.10610 0.11430 0.12468 0.13822 0.15656 Eigenvalues --- 0.15863 0.17082 0.18410 0.19497 0.24402 Eigenvalues --- 0.25005 0.27204 0.27414 0.29439 0.31107 Eigenvalues --- 0.31317 0.31383 0.31484 0.32613 0.32675 Eigenvalues --- 0.32686 0.33052 0.33095 0.33857 0.34086 Eigenvalues --- 0.34251 0.37463 0.37818 0.43423 0.53448 Eigenvalues --- 0.59370 0.96360 1.012371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D78 D19 1 0.52339 0.50864 -0.16168 -0.14633 0.14199 R5 D86 D80 D36 D35 1 -0.13945 0.13796 -0.13523 0.13300 0.13182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00249 -0.00251 0.00005 -0.06056 2 R2 -0.02492 -0.01192 -0.00024 0.00045 3 R3 0.00047 -0.00676 0.00001 0.00372 4 R4 0.19552 0.06285 -0.00001 0.00833 5 R5 0.06365 -0.13945 -0.00001 0.01213 6 R6 -0.28873 0.52339 0.00000 0.01311 7 R7 0.01182 -0.01055 0.00005 0.01814 8 R8 0.00559 0.00260 -0.00002 0.01976 9 R9 -0.36135 0.50864 0.00000 0.02109 10 R10 0.01188 -0.00804 -0.00001 0.02260 11 R11 -0.00681 -0.00694 0.00000 0.02394 12 R12 0.00048 -0.00764 0.00001 0.02848 13 R13 0.32766 0.02258 0.00001 0.03163 14 R14 0.02639 -0.01278 0.00000 0.03390 15 R15 0.00502 -0.01595 0.00000 0.03719 16 R16 -0.00277 -0.00031 0.00002 0.03895 17 R17 -0.00124 -0.00198 -0.00002 0.04098 18 R18 0.05666 -0.11241 0.00000 0.04509 19 R19 0.00675 -0.00331 0.00002 0.04968 20 R20 0.01528 -0.02139 -0.00002 0.05207 21 R21 0.05239 -0.12039 0.00001 0.05380 22 R22 0.00678 -0.00445 0.00003 0.06485 23 R23 -0.00233 -0.00330 -0.00002 0.06788 24 R24 0.00725 0.00307 0.00002 0.07055 25 R25 -0.02959 0.08378 0.00001 0.07244 26 R26 -0.00263 -0.00162 0.00003 0.07622 27 R27 -0.00260 -0.00013 0.00002 0.07907 28 A1 0.01003 -0.01059 -0.00004 0.08672 29 A2 0.00082 0.00815 -0.00005 0.08872 30 A3 -0.05816 0.04145 0.00002 0.09969 31 A4 -0.01086 0.00241 0.00002 0.10610 32 A5 0.00244 -0.02346 0.00000 0.11430 33 A6 -0.01710 0.02264 0.00004 0.12468 34 A7 0.06811 -0.05414 0.00006 0.13822 35 A8 -0.01925 0.01638 -0.00003 0.15656 36 A9 0.01974 -0.02789 0.00001 0.15863 37 A10 -0.05015 0.03637 -0.00007 0.17082 38 A11 0.07999 -0.06459 -0.00001 0.18410 39 A12 -0.00720 0.01374 -0.00019 0.19497 40 A13 -0.00223 0.00061 -0.00007 0.24402 41 A14 -0.05024 0.03168 -0.00007 0.25005 42 A15 0.06756 -0.05472 -0.00022 0.27204 43 A16 -0.02775 0.02527 -0.00011 0.27414 44 A17 0.10003 -0.08296 0.00002 0.29439 45 A18 -0.00242 -0.00864 0.00009 0.31107 46 A19 -0.00010 0.00579 0.00002 0.31317 47 A20 0.00251 0.00284 0.00001 0.31383 48 A21 0.01681 -0.01672 0.00003 0.31484 49 A22 -0.02065 -0.00957 -0.00012 0.32613 50 A23 -0.01308 0.01691 -0.00008 0.32675 51 A24 0.00601 0.00078 -0.00007 0.32686 52 A25 -0.00301 0.00017 0.00000 0.33052 53 A26 0.00202 -0.01126 -0.00001 0.33095 54 A27 0.00470 -0.00451 -0.00029 0.33857 55 A28 0.00460 -0.00347 -0.00007 0.34086 56 A29 0.04539 -0.04910 0.00015 0.34251 57 A30 0.08943 -0.06023 -0.00016 0.37463 58 A31 0.01513 -0.01856 -0.00030 0.37818 59 A32 -0.04413 0.03104 -0.00014 0.43423 60 A33 -0.00319 0.00415 -0.00001 0.53448 61 A34 -0.01193 0.01517 0.00001 0.59370 62 A35 0.04509 -0.05614 -0.00001 0.96360 63 A36 0.06829 -0.05433 -0.00012 1.01237 64 A37 0.04469 -0.03929 0.000001000.00000 65 A38 -0.04315 0.03802 0.000001000.00000 66 A39 -0.00649 0.01315 0.000001000.00000 67 A40 -0.01360 0.00845 0.000001000.00000 68 A41 -0.01992 0.01946 0.000001000.00000 69 A42 0.00445 -0.01824 0.000001000.00000 70 A43 0.01456 -0.01273 0.000001000.00000 71 A44 0.00445 -0.01591 0.000001000.00000 72 A45 -0.00201 0.01736 0.000001000.00000 73 A46 -0.00055 0.00888 0.000001000.00000 74 A47 -0.08649 0.06728 0.000001000.00000 75 A48 -0.09798 0.06676 0.000001000.00000 76 A49 -0.01600 0.01440 0.000001000.00000 77 A50 -0.00650 0.01182 0.000001000.00000 78 A51 0.02589 -0.02399 0.000001000.00000 79 A52 -0.02021 0.02409 0.000001000.00000 80 A53 -0.00435 0.00640 0.000001000.00000 81 A54 0.02805 -0.02799 0.000001000.00000 82 D1 0.00511 0.03042 0.000001000.00000 83 D2 0.04852 -0.01457 0.000001000.00000 84 D3 0.17971 -0.11979 0.000001000.00000 85 D4 0.00060 0.02005 0.000001000.00000 86 D5 0.04401 -0.02494 0.000001000.00000 87 D6 0.17520 -0.13016 0.000001000.00000 88 D7 -0.05376 0.02842 0.000001000.00000 89 D8 0.12083 -0.12179 0.000001000.00000 90 D9 -0.00797 -0.03708 0.000001000.00000 91 D10 -0.00443 -0.02891 0.000001000.00000 92 D11 0.05625 -0.02972 0.000001000.00000 93 D12 0.05771 -0.02249 0.000001000.00000 94 D13 -0.00018 -0.01179 0.000001000.00000 95 D14 0.07184 -0.06738 0.000001000.00000 96 D15 0.17849 -0.16168 0.000001000.00000 97 D16 -0.07791 0.05121 0.000001000.00000 98 D17 -0.00589 -0.00438 0.000001000.00000 99 D18 0.10077 -0.09868 0.000001000.00000 100 D19 -0.17582 0.14199 0.000001000.00000 101 D20 -0.10379 0.08641 0.000001000.00000 102 D21 0.00286 -0.00790 0.000001000.00000 103 D22 -0.02054 0.02488 0.000001000.00000 104 D23 0.00063 0.00753 0.000001000.00000 105 D24 -0.00443 0.01449 0.000001000.00000 106 D25 -0.00510 0.01868 0.000001000.00000 107 D26 0.01607 0.00133 0.000001000.00000 108 D27 0.01101 0.00829 0.000001000.00000 109 D28 -0.02298 0.02592 0.000001000.00000 110 D29 -0.00182 0.00857 0.000001000.00000 111 D30 -0.00688 0.01553 0.000001000.00000 112 D31 -0.00484 -0.01050 0.000001000.00000 113 D32 -0.00220 -0.00932 0.000001000.00000 114 D33 -0.02684 0.00628 0.000001000.00000 115 D34 -0.02420 0.00746 0.000001000.00000 116 D35 -0.17976 0.13182 0.000001000.00000 117 D36 -0.17712 0.13300 0.000001000.00000 118 D37 0.00652 0.00121 0.000001000.00000 119 D38 -0.01146 0.01181 0.000001000.00000 120 D39 -0.00522 0.01376 0.000001000.00000 121 D40 0.02480 -0.00534 0.000001000.00000 122 D41 0.00683 0.00525 0.000001000.00000 123 D42 0.01307 0.00720 0.000001000.00000 124 D43 0.02182 -0.00045 0.000001000.00000 125 D44 0.00385 0.01014 0.000001000.00000 126 D45 0.01009 0.01209 0.000001000.00000 127 D46 0.00781 0.02989 0.000001000.00000 128 D47 -0.03130 0.04358 0.000001000.00000 129 D48 0.00573 0.02897 0.000001000.00000 130 D49 -0.03339 0.04267 0.000001000.00000 131 D50 -0.05358 0.03183 0.000001000.00000 132 D51 0.01267 0.01727 0.000001000.00000 133 D52 -0.10896 0.11007 0.000001000.00000 134 D53 0.05356 -0.02928 0.000001000.00000 135 D54 0.01123 0.01420 0.000001000.00000 136 D55 -0.11041 0.10700 0.000001000.00000 137 D56 0.05211 -0.03235 0.000001000.00000 138 D57 0.01845 0.01061 0.000001000.00000 139 D58 -0.10319 0.10341 0.000001000.00000 140 D59 0.05933 -0.03594 0.000001000.00000 141 D60 -0.03775 0.02298 0.000001000.00000 142 D61 -0.04186 0.00268 0.000001000.00000 143 D62 -0.03165 -0.00442 0.000001000.00000 144 D63 -0.03830 0.01890 0.000001000.00000 145 D64 -0.04241 -0.00139 0.000001000.00000 146 D65 -0.03221 -0.00849 0.000001000.00000 147 D66 -0.04768 0.03214 0.000001000.00000 148 D67 -0.05179 0.01185 0.000001000.00000 149 D68 -0.04158 0.00475 0.000001000.00000 150 D69 0.04342 -0.04211 0.000001000.00000 151 D70 0.06844 -0.02965 0.000001000.00000 152 D71 0.14204 -0.12991 0.000001000.00000 153 D72 0.16706 -0.11744 0.000001000.00000 154 D73 -0.02670 0.01383 0.000001000.00000 155 D74 -0.00169 0.02629 0.000001000.00000 156 D75 0.07076 -0.05856 0.000001000.00000 157 D76 0.07442 -0.03677 0.000001000.00000 158 D77 0.07364 -0.04746 0.000001000.00000 159 D78 0.16699 -0.14633 0.000001000.00000 160 D79 0.17064 -0.12455 0.000001000.00000 161 D80 0.16986 -0.13523 0.000001000.00000 162 D81 -0.00310 0.01312 0.000001000.00000 163 D82 0.00055 0.03490 0.000001000.00000 164 D83 -0.00023 0.02422 0.000001000.00000 165 D84 -0.06114 0.04732 0.000001000.00000 166 D85 -0.08726 0.03318 0.000001000.00000 167 D86 -0.14626 0.13796 0.000001000.00000 168 D87 -0.17238 0.12382 0.000001000.00000 169 D88 0.03057 -0.03041 0.000001000.00000 170 D89 0.00446 -0.04455 0.000001000.00000 171 D90 -0.03137 -0.00446 0.000001000.00000 172 D91 0.02787 -0.01147 0.000001000.00000 173 D92 -0.01480 -0.03285 0.000001000.00000 174 D93 0.04444 -0.03987 0.000001000.00000 175 D94 -0.01873 -0.02774 0.000001000.00000 176 D95 0.04051 -0.03476 0.000001000.00000 177 D96 -0.01324 0.00148 0.000001000.00000 178 D97 0.00955 0.01899 0.000001000.00000 179 D98 -0.03490 -0.01455 0.000001000.00000 180 D99 -0.01211 0.00296 0.000001000.00000 RFO step: Lambda0=3.783357536D-08 Lambda=-1.07171761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03186509 RMS(Int)= 0.00183368 Iteration 2 RMS(Cart)= 0.00192681 RMS(Int)= 0.00024475 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00024474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81231 0.00019 0.00000 0.00273 0.00252 2.81483 R2 2.66371 0.00004 0.00000 -0.00135 -0.00151 2.66220 R3 2.30658 -0.00009 0.00000 -0.00076 -0.00076 2.30582 R4 4.59563 0.00002 0.00000 -0.08402 -0.08349 4.51214 R5 2.66492 -0.00017 0.00000 -0.00158 -0.00168 2.66323 R6 4.09984 0.00002 0.00000 0.00614 0.00604 4.10588 R7 2.06480 0.00002 0.00000 0.00001 0.00001 2.06480 R8 2.81169 0.00009 0.00000 0.00344 0.00342 2.81511 R9 4.10401 -0.00001 0.00000 -0.01307 -0.01323 4.09079 R10 2.06446 0.00002 0.00000 0.00101 0.00101 2.06547 R11 2.66362 0.00004 0.00000 0.00034 0.00008 2.66371 R12 2.30650 -0.00008 0.00000 -0.00023 -0.00023 2.30627 R13 5.30944 -0.00011 0.00000 -0.22582 -0.22611 5.08333 R14 2.81508 0.00019 0.00000 0.00396 0.00415 2.81923 R15 2.87667 -0.00020 0.00000 -0.00365 -0.00348 2.87319 R16 2.12796 0.00004 0.00000 0.00118 0.00118 2.12913 R17 2.12411 0.00004 0.00000 0.00040 0.00040 2.12451 R18 2.63517 -0.00017 0.00000 -0.00285 -0.00273 2.63243 R19 2.08308 -0.00002 0.00000 -0.00053 -0.00053 2.08254 R20 2.81446 0.00022 0.00000 0.00513 0.00485 2.81931 R21 2.63475 0.00020 0.00000 0.00316 0.00323 2.63799 R22 2.08273 0.00006 0.00000 0.00106 0.00106 2.08379 R23 2.12836 0.00004 0.00000 -0.00024 -0.00024 2.12812 R24 2.12415 -0.00007 0.00000 0.00034 0.00078 2.12493 R25 2.63980 -0.00012 0.00000 -0.00344 -0.00324 2.63655 R26 2.07786 -0.00004 0.00000 -0.00096 -0.00096 2.07690 R27 2.07763 0.00001 0.00000 0.00004 0.00004 2.07768 A1 1.90348 0.00005 0.00000 0.00121 0.00121 1.90469 A2 2.35353 0.00002 0.00000 0.00007 -0.00013 2.35340 A3 1.61178 0.00000 0.00000 0.00104 0.00024 1.61202 A4 2.02616 -0.00007 0.00000 -0.00129 -0.00108 2.02508 A5 1.53481 0.00004 0.00000 0.05023 0.05074 1.58555 A6 1.86640 0.00001 0.00000 0.00127 0.00102 1.86742 A7 1.74513 -0.00002 0.00000 -0.01338 -0.01349 1.73164 A8 2.10042 0.00002 0.00000 0.00636 0.00660 2.10702 A9 1.87821 0.00000 0.00000 -0.00674 -0.00691 1.87130 A10 2.19863 -0.00002 0.00000 0.00098 0.00091 2.19955 A11 1.55932 0.00001 0.00000 0.00249 0.00261 1.56194 A12 1.86823 -0.00003 0.00000 -0.00311 -0.00292 1.86531 A13 1.87183 0.00002 0.00000 0.00716 0.00651 1.87834 A14 2.19923 0.00000 0.00000 -0.00202 -0.00207 2.19715 A15 1.73253 0.00001 0.00000 0.01130 0.01128 1.74381 A16 2.10217 0.00003 0.00000 -0.00149 -0.00164 2.10052 A17 1.56835 -0.00002 0.00000 -0.00397 -0.00351 1.56484 A18 1.90262 0.00012 0.00000 0.00319 0.00292 1.90553 A19 2.35362 -0.00001 0.00000 0.00013 0.00023 2.35384 A20 2.02695 -0.00011 0.00000 -0.00327 -0.00317 2.02378 A21 1.88391 -0.00014 0.00000 -0.00261 -0.00249 1.88142 A22 1.77105 -0.00008 0.00000 -0.01601 -0.01692 1.75413 A23 1.98177 0.00001 0.00000 -0.00152 -0.00191 1.97985 A24 1.87375 0.00001 0.00000 0.00065 0.00080 1.87455 A25 1.92352 0.00003 0.00000 0.00494 0.00502 1.92854 A26 1.90517 -0.00002 0.00000 -0.00161 -0.00151 1.90366 A27 1.92034 -0.00003 0.00000 -0.00110 -0.00096 1.91938 A28 1.85428 0.00001 0.00000 -0.00140 -0.00147 1.85281 A29 1.74172 -0.00003 0.00000 -0.00280 -0.00313 1.73858 A30 1.61474 0.00002 0.00000 0.01404 0.01416 1.62890 A31 1.70381 -0.00001 0.00000 -0.00653 -0.00640 1.69741 A32 2.09114 0.00005 0.00000 -0.00274 -0.00284 2.08829 A33 2.02109 0.00000 0.00000 0.00408 0.00416 2.02526 A34 2.10286 -0.00004 0.00000 -0.00343 -0.00338 2.09948 A35 1.74295 -0.00001 0.00000 -0.00710 -0.00750 1.73545 A36 1.62165 -0.00002 0.00000 -0.00309 -0.00310 1.61855 A37 1.70209 0.00000 0.00000 -0.00489 -0.00457 1.69752 A38 2.08663 -0.00001 0.00000 0.00598 0.00607 2.09270 A39 2.02285 0.00000 0.00000 -0.00089 -0.00110 2.02175 A40 2.10300 0.00002 0.00000 0.00092 0.00095 2.10395 A41 1.98066 -0.00004 0.00000 0.00018 -0.00023 1.98042 A42 1.90462 -0.00001 0.00000 -0.00273 -0.00276 1.90186 A43 1.92269 0.00000 0.00000 -0.00340 -0.00272 1.91997 A44 1.87156 0.00003 0.00000 0.00631 0.00660 1.87816 A45 1.92474 0.00002 0.00000 -0.00408 -0.00447 1.92026 A46 1.85449 0.00001 0.00000 0.00430 0.00415 1.85864 A47 1.84913 0.00005 0.00000 0.03825 0.03748 1.88661 A48 1.92505 0.00009 0.00000 0.06536 0.06604 1.99109 A49 2.06186 0.00004 0.00000 -0.00096 -0.00107 2.06079 A50 2.10745 -0.00002 0.00000 0.00048 0.00051 2.10797 A51 2.10114 -0.00001 0.00000 0.00118 0.00124 2.10237 A52 2.06112 -0.00004 0.00000 0.00018 0.00004 2.06116 A53 2.10814 0.00005 0.00000 0.00046 0.00054 2.10868 A54 2.10153 -0.00001 0.00000 -0.00105 -0.00099 2.10054 D1 -0.00231 -0.00001 0.00000 -0.01974 -0.01958 -0.02190 D2 1.95269 -0.00002 0.00000 -0.03205 -0.03213 1.92055 D3 -2.66997 -0.00002 0.00000 -0.03572 -0.03577 -2.70574 D4 3.13620 0.00000 0.00000 -0.02204 -0.02182 3.11437 D5 -1.19199 -0.00001 0.00000 -0.03434 -0.03437 -1.22636 D6 0.46854 -0.00001 0.00000 -0.03801 -0.03801 0.43053 D7 -1.58619 0.00006 0.00000 0.04987 0.05006 -1.53613 D8 2.02933 0.00005 0.00000 0.03389 0.03388 2.06321 D9 0.01125 0.00002 0.00000 0.01637 0.01617 0.02742 D10 -3.12791 0.00001 0.00000 0.01818 0.01794 -3.10997 D11 0.10453 -0.00005 0.00000 -0.06431 -0.06498 0.03956 D12 2.45747 -0.00003 0.00000 -0.06314 -0.06270 2.39477 D13 -0.00706 0.00000 0.00000 0.01483 0.01470 0.00764 D14 1.83872 0.00001 0.00000 0.02916 0.02883 1.86754 D15 -2.64934 0.00000 0.00000 0.02875 0.02847 -2.62087 D16 -1.86887 0.00002 0.00000 0.03216 0.03227 -1.83659 D17 -0.02309 0.00003 0.00000 0.04649 0.04640 0.02331 D18 1.77204 0.00003 0.00000 0.04608 0.04604 1.81808 D19 2.62626 0.00003 0.00000 0.03386 0.03399 2.66024 D20 -1.81115 0.00004 0.00000 0.04819 0.04811 -1.76304 D21 -0.01602 0.00003 0.00000 0.04778 0.04775 0.03173 D22 -0.85611 0.00001 0.00000 -0.02721 -0.02678 -0.88289 D23 -2.96227 0.00002 0.00000 -0.03149 -0.03112 -2.99339 D24 1.20418 0.00000 0.00000 -0.03117 -0.03090 1.17328 D25 1.08968 0.00000 0.00000 -0.03343 -0.03320 1.05648 D26 -1.01648 0.00002 0.00000 -0.03771 -0.03753 -1.05402 D27 -3.13321 0.00000 0.00000 -0.03740 -0.03732 3.11265 D28 -2.96325 -0.00002 0.00000 -0.03296 -0.03280 -2.99605 D29 1.21377 0.00000 0.00000 -0.03724 -0.03713 1.17664 D30 -0.90296 -0.00002 0.00000 -0.03692 -0.03691 -0.93988 D31 0.01424 0.00002 0.00000 -0.00530 -0.00529 0.00895 D32 -3.12310 -0.00002 0.00000 -0.01868 -0.01892 3.14116 D33 -1.92937 0.00000 0.00000 -0.01660 -0.01595 -1.94532 D34 1.21646 -0.00004 0.00000 -0.02998 -0.02958 1.18689 D35 2.68986 0.00000 0.00000 -0.01843 -0.01826 2.67160 D36 -0.44749 -0.00003 0.00000 -0.03181 -0.03189 -0.47938 D37 -1.05297 -0.00004 0.00000 -0.04054 -0.04053 -1.09350 D38 1.05604 0.00001 0.00000 -0.04059 -0.04071 1.01533 D39 -3.11159 -0.00003 0.00000 -0.04237 -0.04243 3.12916 D40 0.88779 -0.00006 0.00000 -0.03733 -0.03720 0.85059 D41 2.99681 -0.00001 0.00000 -0.03738 -0.03738 2.95943 D42 -1.17083 -0.00005 0.00000 -0.03917 -0.03911 -1.20993 D43 2.99728 -0.00003 0.00000 -0.03852 -0.03847 2.95881 D44 -1.17689 0.00002 0.00000 -0.03858 -0.03865 -1.21554 D45 0.93867 -0.00002 0.00000 -0.04036 -0.04038 0.89829 D46 -0.01566 -0.00002 0.00000 -0.00711 -0.00699 -0.02265 D47 1.06423 0.00000 0.00000 0.03259 0.03222 1.09645 D48 3.12258 0.00001 0.00000 0.00346 0.00376 3.12634 D49 -2.08071 0.00002 0.00000 0.04317 0.04297 -2.03774 D50 -0.30208 0.00006 0.00000 -0.03295 -0.03278 -0.33486 D51 1.16646 0.00000 0.00000 -0.02536 -0.02539 1.14106 D52 -0.55520 -0.00003 0.00000 -0.03955 -0.03947 -0.59467 D53 2.97234 -0.00003 0.00000 -0.03317 -0.03323 2.93911 D54 -3.00925 -0.00002 0.00000 -0.02789 -0.02793 -3.03718 D55 1.55228 -0.00004 0.00000 -0.04207 -0.04201 1.51027 D56 -1.20337 -0.00004 0.00000 -0.03570 -0.03577 -1.23914 D57 -0.99692 0.00001 0.00000 -0.02662 -0.02660 -1.02352 D58 -2.71857 -0.00001 0.00000 -0.04081 -0.04068 -2.75925 D59 0.80897 -0.00002 0.00000 -0.03443 -0.03444 0.77453 D60 -0.02508 0.00002 0.00000 0.05111 0.05106 0.02599 D61 2.06074 0.00002 0.00000 0.05731 0.05735 2.11809 D62 -2.19278 0.00002 0.00000 0.05899 0.05921 -2.13357 D63 -2.11477 0.00001 0.00000 0.05240 0.05234 -2.06242 D64 -0.02895 0.00002 0.00000 0.05861 0.05862 0.02967 D65 2.00072 0.00002 0.00000 0.06029 0.06049 2.06120 D66 2.14003 0.00004 0.00000 0.05565 0.05552 2.19555 D67 -2.05734 0.00004 0.00000 0.06185 0.06180 -1.99554 D68 -0.02768 0.00004 0.00000 0.06353 0.06367 0.03599 D69 -1.19687 0.00001 0.00000 0.00297 0.00316 -1.19371 D70 1.77456 0.00001 0.00000 0.00768 0.00784 1.78240 D71 0.59720 0.00000 0.00000 0.00762 0.00745 0.60464 D72 -2.71455 0.00000 0.00000 0.01233 0.01212 -2.70243 D73 -2.94859 0.00002 0.00000 0.00262 0.00262 -2.94597 D74 0.02285 0.00001 0.00000 0.00733 0.00729 0.03014 D75 -1.13651 -0.00002 0.00000 -0.03267 -0.03252 -1.16903 D76 3.04209 0.00000 0.00000 -0.03370 -0.03346 3.00863 D77 1.03008 -0.00003 0.00000 -0.04019 -0.03971 0.99037 D78 0.59286 -0.00005 0.00000 -0.03900 -0.03913 0.55373 D79 -1.51173 -0.00003 0.00000 -0.04003 -0.04007 -1.55180 D80 2.75945 -0.00007 0.00000 -0.04651 -0.04633 2.71312 D81 -2.94159 -0.00001 0.00000 -0.02294 -0.02292 -2.96451 D82 1.23701 0.00001 0.00000 -0.02396 -0.02386 1.21314 D83 -0.77500 -0.00003 0.00000 -0.03045 -0.03012 -0.80512 D84 1.19632 -0.00001 0.00000 -0.00233 -0.00266 1.19367 D85 -1.77751 0.00001 0.00000 0.00051 0.00019 -1.77732 D86 -0.60249 0.00002 0.00000 0.00668 0.00685 -0.59564 D87 2.70687 0.00003 0.00000 0.00952 0.00969 2.71656 D88 2.95024 -0.00002 0.00000 -0.00979 -0.00974 2.94049 D89 -0.02359 0.00000 0.00000 -0.00695 -0.00690 -0.03049 D90 1.43318 0.00002 0.00000 0.04218 0.04242 1.47560 D91 0.88514 -0.00001 0.00000 0.01071 0.01044 0.89558 D92 -0.76646 0.00006 0.00000 0.04737 0.04787 -0.71859 D93 -1.31450 0.00003 0.00000 0.01589 0.01589 -1.29861 D94 -2.78920 0.00001 0.00000 0.03961 0.04007 -2.74913 D95 2.94595 -0.00002 0.00000 0.00813 0.00808 2.95403 D96 -0.00531 0.00001 0.00000 0.00865 0.00856 0.00326 D97 2.96918 -0.00001 0.00000 0.00597 0.00589 2.97507 D98 -2.97738 0.00001 0.00000 0.00403 0.00398 -2.97341 D99 -0.00289 0.00000 0.00000 0.00134 0.00130 -0.00159 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.154551 0.001800 NO RMS Displacement 0.032483 0.001200 NO Predicted change in Energy=-6.432301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970622 5.361395 0.482920 2 6 0 -3.000945 3.930366 0.895199 3 6 0 -4.245320 3.410174 0.486396 4 6 0 -4.977154 4.518945 -0.187565 5 8 0 -4.169906 5.674473 -0.186667 6 8 0 -6.069177 4.630700 -0.720891 7 8 0 -2.169329 6.273998 0.600985 8 6 0 -3.344211 3.112111 -2.176249 9 6 0 -3.888252 2.113910 -1.210175 10 6 0 -1.497999 3.144977 -0.463145 11 6 0 -2.011800 3.705364 -1.746804 12 1 0 -3.212143 2.587361 -3.164491 13 1 0 -4.090416 3.933670 -2.355520 14 1 0 -1.243503 3.494008 -2.542584 15 1 0 -2.094955 4.824286 -1.672525 16 6 0 -3.013794 1.292772 -0.501959 17 6 0 -1.781275 1.822255 -0.118368 18 1 0 -0.629432 3.664533 -0.025438 19 1 0 -4.933624 1.804587 -1.371416 20 1 0 -1.128952 1.267918 0.571557 21 1 0 -3.343976 0.316599 -0.119896 22 1 0 -2.404907 3.580503 1.741494 23 1 0 -4.795533 2.603966 0.978275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489543 0.000000 3 C 2.330694 1.409323 0.000000 4 C 2.277157 2.328993 1.489691 0.000000 5 O 1.408775 2.361951 2.363420 1.409573 0.000000 6 O 3.403545 3.537833 2.504731 1.220426 2.232059 7 O 1.220186 2.504148 3.538978 3.403808 2.232070 8 C 3.502860 3.197056 2.826751 2.932669 3.347522 9 C 3.775550 2.918806 2.164752 2.831189 3.715442 10 C 2.824211 2.172736 2.918858 3.750767 3.689699 11 C 2.938273 2.830055 3.172213 3.447675 3.311923 12 H 4.588813 4.281279 3.882455 3.963378 4.394884 13 H 3.368840 3.428430 2.893878 2.414307 2.782200 14 H 3.952689 3.885532 4.265285 4.531750 4.343801 15 H 2.387724 2.865854 3.359275 3.256596 2.689984 16 C 4.186352 2.984814 2.641381 3.789699 4.542610 17 C 3.781746 2.638000 2.993116 4.182172 4.533189 18 H 2.935803 2.557795 3.660782 4.433846 4.074409 19 H 4.465739 3.659471 2.550125 2.961610 4.118606 20 H 4.489561 3.270739 3.782627 5.094517 5.407405 21 H 5.094384 3.769271 3.278752 4.509053 5.421571 22 H 2.252913 1.092648 2.234144 3.349387 3.349289 23 H 3.343515 2.233111 1.093000 2.249292 3.343129 6 7 8 9 10 6 O 0.000000 7 O 4.433576 0.000000 8 C 3.442327 4.369314 0.000000 9 C 3.366016 4.851941 1.491873 0.000000 10 C 4.813467 3.372511 2.518790 2.708221 0.000000 11 C 4.286146 3.483505 1.520425 2.518287 1.491914 12 H 4.278908 5.371924 1.126689 2.121469 3.247536 13 H 2.659578 4.231859 1.124241 2.159679 3.305109 14 H 5.281833 4.297385 2.166338 3.267213 2.123831 15 H 4.091152 2.697414 2.178514 3.282655 2.153842 16 C 4.530459 5.171288 2.494477 1.393023 2.393700 17 C 5.161056 4.526154 2.888143 2.390911 1.395962 18 H 5.568479 3.094026 3.507305 3.798413 1.102695 19 H 3.114415 5.613139 2.209888 1.102035 3.798041 20 H 6.114290 5.113129 3.982318 3.391756 2.174892 21 H 5.138033 6.114742 3.470371 2.171467 3.394875 22 H 4.537964 2.934481 4.055908 3.614354 2.423344 23 H 2.935470 4.528624 3.509354 2.419221 3.639246 11 12 13 14 15 11 C 0.000000 12 H 2.168084 0.000000 13 H 2.177912 1.799540 0.000000 14 H 1.126152 2.254843 2.886729 0.000000 15 H 1.124464 2.911684 2.289442 1.803223 0.000000 16 C 2.893826 2.967217 3.401344 3.484755 3.832242 17 C 2.500209 3.451323 3.846433 2.993456 3.394995 18 H 2.208101 4.205276 4.180924 2.596572 2.491120 19 H 3.505841 2.606022 2.492480 4.224070 4.155393 20 H 3.477839 4.476457 4.944116 3.829683 4.314721 21 H 3.988139 3.800434 4.317220 4.514126 4.928484 22 H 3.512598 5.070172 4.444231 4.439557 3.646724 23 H 4.048247 4.435077 3.657799 5.079915 4.387447 16 17 18 19 20 16 C 0.000000 17 C 1.395204 0.000000 18 H 3.396690 2.174711 0.000000 19 H 2.168792 3.392306 4.878230 0.000000 20 H 2.169258 1.099460 2.519859 4.305657 0.000000 21 H 1.099048 2.170032 4.311188 2.511452 2.507877 22 H 3.261523 2.634281 2.506277 4.386170 2.888748 23 H 2.661751 3.301431 4.414594 2.485785 3.923552 21 22 23 21 H 0.000000 22 H 3.872944 0.000000 23 H 2.923191 2.692809 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442241 -1.126134 -0.235990 2 6 0 -0.297538 -0.714791 -1.095752 3 6 0 -0.277881 0.694332 -1.109093 4 6 0 -1.404752 1.150682 -0.248230 5 8 0 -2.072688 0.025252 0.275376 6 8 0 -1.844689 2.237833 0.089404 7 8 0 -1.927051 -2.194970 0.097778 8 6 0 0.978860 0.787497 1.421212 9 6 0 1.398748 1.337790 0.099638 10 6 0 1.341898 -1.368888 0.171209 11 6 0 0.927983 -0.731697 1.455136 12 1 0 1.721602 1.148184 2.187806 13 1 0 -0.016530 1.211953 1.726096 14 1 0 1.622973 -1.103359 2.259545 15 1 0 -0.103762 -1.075780 1.740664 16 6 0 2.326710 0.642981 -0.672787 17 6 0 2.299674 -0.751453 -0.635108 18 1 0 1.156200 -2.452861 0.090869 19 1 0 1.261618 2.422517 -0.038365 20 1 0 2.903797 -1.338145 -1.341960 21 1 0 2.952651 1.168396 -1.407664 22 1 0 0.067714 -1.370122 -1.890114 23 1 0 0.080403 1.322379 -1.928750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224303 0.8815043 0.6761398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7336105539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.014354 0.002024 0.014892 Ang= 2.38 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) = -0.503235553801E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369895 -0.001156817 0.000974057 2 6 0.001211758 0.000839317 -0.000584326 3 6 -0.001254121 0.000439863 -0.000023758 4 6 -0.000004936 -0.000719026 -0.000885481 5 8 -0.000466362 -0.000707175 0.000709002 6 8 -0.000636902 -0.000146407 0.000318598 7 8 0.000943989 0.000489306 0.000109700 8 6 -0.001214750 -0.001329215 0.000058741 9 6 -0.001537015 0.002443728 -0.002026867 10 6 -0.000699328 -0.000208602 -0.000291292 11 6 0.001343979 -0.000670418 0.001665430 12 1 -0.000266868 -0.000192254 0.000388569 13 1 -0.000159290 -0.000413461 0.000318561 14 1 0.000293521 0.000216116 0.000533817 15 1 0.000439127 -0.000236290 -0.000600474 16 6 0.000393302 -0.001054963 0.000332930 17 6 0.001613918 0.002199928 -0.000144830 18 1 -0.000069195 -0.000457948 -0.000402174 19 1 -0.000150151 0.000133609 -0.000594230 20 1 0.000211395 0.000176919 -0.000033199 21 1 -0.000119661 -0.000291668 0.000255659 22 1 -0.000318434 0.000606532 0.000171323 23 1 0.000076131 0.000038927 -0.000249754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443728 RMS 0.000800728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964543 RMS 0.000421857 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 11 16 17 18 24 25 26 27 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 --- -0.06294 0.00113 0.00246 0.00608 0.01192 Eigenvalues --- 0.01261 0.01814 0.01970 0.02095 0.02258 Eigenvalues --- 0.02377 0.02837 0.03137 0.03263 0.03695 Eigenvalues --- 0.03892 0.04109 0.04498 0.04963 0.05239 Eigenvalues --- 0.05383 0.06500 0.06799 0.07066 0.07276 Eigenvalues --- 0.07637 0.07868 0.08707 0.08934 0.09974 Eigenvalues --- 0.10661 0.11349 0.12435 0.13840 0.15665 Eigenvalues --- 0.15864 0.17094 0.18319 0.19742 0.24401 Eigenvalues --- 0.25020 0.27263 0.27347 0.29536 0.31152 Eigenvalues --- 0.31316 0.31383 0.31483 0.32532 0.32648 Eigenvalues --- 0.32699 0.33053 0.33090 0.34063 0.34141 Eigenvalues --- 0.34609 0.37561 0.38503 0.43535 0.53477 Eigenvalues --- 0.59535 0.96368 1.012971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R6 D15 R5 D78 1 0.52036 0.51348 -0.16193 -0.14348 -0.14329 D86 D36 D19 D35 D80 1 0.13837 0.13810 0.13318 0.13235 -0.13171 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00123 0.00302 -0.00032 -0.06294 2 R2 -0.02552 -0.01321 0.00027 0.00113 3 R3 0.00062 -0.00783 0.00020 0.00246 4 R4 0.21054 0.09079 -0.00012 0.00608 5 R5 0.05993 -0.14348 -0.00007 0.01192 6 R6 -0.27259 0.51348 0.00014 0.01261 7 R7 0.01099 -0.00973 -0.00022 0.01814 8 R8 0.00501 0.00333 0.00021 0.01970 9 R9 -0.34936 0.52036 -0.00006 0.02095 10 R10 0.01095 -0.00802 -0.00014 0.02258 11 R11 -0.00595 -0.00638 0.00022 0.02377 12 R12 0.00058 -0.00830 0.00004 0.02837 13 R13 0.35845 0.04209 -0.00026 0.03137 14 R14 0.02329 -0.00802 -0.00022 0.03263 15 R15 0.00523 -0.01979 -0.00015 0.03695 16 R16 -0.00267 0.00008 0.00003 0.03892 17 R17 -0.00117 -0.00115 0.00012 0.04109 18 R18 0.05492 -0.11816 -0.00012 0.04498 19 R19 0.00634 -0.00426 -0.00013 0.04963 20 R20 0.01433 -0.01767 0.00019 0.05239 21 R21 0.04936 -0.11592 0.00006 0.05383 22 R22 0.00622 -0.00328 0.00004 0.06500 23 R23 -0.00205 -0.00246 0.00031 0.06799 24 R24 0.00687 0.00360 -0.00030 0.07066 25 R25 -0.02795 0.08180 -0.00006 0.07276 26 R26 -0.00235 -0.00248 -0.00030 0.07637 27 R27 -0.00242 -0.00002 -0.00002 0.07868 28 A1 0.00949 -0.00753 0.00007 0.08707 29 A2 0.00175 0.00603 0.00046 0.08934 30 A3 -0.05234 0.03063 -0.00015 0.09974 31 A4 -0.01125 0.00144 -0.00078 0.10661 32 A5 -0.00832 -0.00855 -0.00001 0.11349 33 A6 -0.01517 0.02010 0.00007 0.12435 34 A7 0.06647 -0.04683 -0.00043 0.13840 35 A8 -0.01829 0.01325 -0.00021 0.15665 36 A9 0.02078 -0.02820 -0.00012 0.15864 37 A10 -0.04765 0.03303 0.00017 0.17094 38 A11 0.07594 -0.05864 -0.00014 0.18319 39 A12 -0.00793 0.01501 0.00123 0.19742 40 A13 -0.00413 0.00134 -0.00001 0.24401 41 A14 -0.04814 0.03138 -0.00041 0.25020 42 A15 0.06543 -0.05090 0.00089 0.27263 43 A16 -0.02798 0.02847 0.00016 0.27347 44 A17 0.09733 -0.09071 -0.00051 0.29536 45 A18 -0.00203 -0.00662 -0.00069 0.31152 46 A19 -0.00021 0.00683 -0.00011 0.31316 47 A20 0.00226 -0.00017 0.00002 0.31383 48 A21 0.01589 -0.01998 -0.00005 0.31483 49 A22 -0.01503 -0.01908 0.00020 0.32532 50 A23 -0.01256 0.01725 0.00037 0.32648 51 A24 0.00559 0.00182 0.00042 0.32699 52 A25 -0.00302 -0.00034 -0.00003 0.33053 53 A26 0.00175 -0.01245 0.00020 0.33090 54 A27 0.00520 -0.00494 0.00045 0.34063 55 A28 0.00421 -0.00272 0.00074 0.34141 56 A29 0.04474 -0.05360 0.00241 0.34609 57 A30 0.08853 -0.06131 0.00077 0.37561 58 A31 0.01002 -0.02500 0.00382 0.38503 59 A32 -0.04348 0.03456 0.00154 0.43535 60 A33 -0.00298 0.00497 0.00073 0.53477 61 A34 -0.01090 0.01622 0.00032 0.59535 62 A35 0.04537 -0.05327 -0.00030 0.96368 63 A36 0.06625 -0.05240 0.00120 1.01297 64 A37 0.04117 -0.03943 0.000001000.00000 65 A38 -0.04165 0.03551 0.000001000.00000 66 A39 -0.00522 0.01295 0.000001000.00000 67 A40 -0.01172 0.00691 0.000001000.00000 68 A41 -0.01852 0.01767 0.000001000.00000 69 A42 0.00429 -0.01760 0.000001000.00000 70 A43 0.01354 -0.01152 0.000001000.00000 71 A44 0.00265 -0.01512 0.000001000.00000 72 A45 -0.00006 0.01806 0.000001000.00000 73 A46 -0.00110 0.00745 0.000001000.00000 74 A47 -0.09285 0.06645 0.000001000.00000 75 A48 -0.11107 0.06865 0.000001000.00000 76 A49 -0.01534 0.01439 0.000001000.00000 77 A50 -0.00651 0.01125 0.000001000.00000 78 A51 0.02449 -0.02340 0.000001000.00000 79 A52 -0.02028 0.02400 0.000001000.00000 80 A53 -0.00398 0.00685 0.000001000.00000 81 A54 0.02720 -0.02845 0.000001000.00000 82 D1 0.00601 0.02574 0.000001000.00000 83 D2 0.05013 -0.01731 0.000001000.00000 84 D3 0.17662 -0.11243 0.000001000.00000 85 D4 0.00207 0.00930 0.000001000.00000 86 D5 0.04620 -0.03375 0.000001000.00000 87 D6 0.17269 -0.12887 0.000001000.00000 88 D7 -0.06180 0.02844 0.000001000.00000 89 D8 0.10881 -0.10974 0.000001000.00000 90 D9 -0.00796 -0.03453 0.000001000.00000 91 D10 -0.00489 -0.02158 0.000001000.00000 92 D11 0.07139 -0.03592 0.000001000.00000 93 D12 0.06928 -0.02860 0.000001000.00000 94 D13 -0.00138 -0.00747 0.000001000.00000 95 D14 0.06730 -0.05794 0.000001000.00000 96 D15 0.16960 -0.16193 0.000001000.00000 97 D16 -0.07820 0.04830 0.000001000.00000 98 D17 -0.00952 -0.00217 0.000001000.00000 99 D18 0.09278 -0.10616 0.000001000.00000 100 D19 -0.17300 0.13318 0.000001000.00000 101 D20 -0.10432 0.08270 0.000001000.00000 102 D21 -0.00202 -0.02129 0.000001000.00000 103 D22 -0.01643 0.01877 0.000001000.00000 104 D23 0.00452 0.00227 0.000001000.00000 105 D24 -0.00084 0.00984 0.000001000.00000 106 D25 -0.00058 0.01386 0.000001000.00000 107 D26 0.02037 -0.00264 0.000001000.00000 108 D27 0.01501 0.00492 0.000001000.00000 109 D28 -0.01762 0.02019 0.000001000.00000 110 D29 0.00333 0.00369 0.000001000.00000 111 D30 -0.00204 0.01126 0.000001000.00000 112 D31 -0.00389 -0.01315 0.000001000.00000 113 D32 -0.00005 -0.00740 0.000001000.00000 114 D33 -0.02293 0.00096 0.000001000.00000 115 D34 -0.01909 0.00670 0.000001000.00000 116 D35 -0.17106 0.13235 0.000001000.00000 117 D36 -0.16722 0.13810 0.000001000.00000 118 D37 0.01020 -0.00480 0.000001000.00000 119 D38 -0.00641 0.00746 0.000001000.00000 120 D39 0.00021 0.00909 0.000001000.00000 121 D40 0.02703 -0.00880 0.000001000.00000 122 D41 0.01041 0.00347 0.000001000.00000 123 D42 0.01703 0.00510 0.000001000.00000 124 D43 0.02431 -0.00284 0.000001000.00000 125 D44 0.00770 0.00942 0.000001000.00000 126 D45 0.01431 0.01105 0.000001000.00000 127 D46 0.00738 0.02959 0.000001000.00000 128 D47 -0.03279 0.04558 0.000001000.00000 129 D48 0.00436 0.02502 0.000001000.00000 130 D49 -0.03581 0.04100 0.000001000.00000 131 D50 -0.04975 0.02510 0.000001000.00000 132 D51 0.01983 0.01830 0.000001000.00000 133 D52 -0.10023 0.11395 0.000001000.00000 134 D53 0.05468 -0.03799 0.000001000.00000 135 D54 0.01809 0.01464 0.000001000.00000 136 D55 -0.10197 0.11029 0.000001000.00000 137 D56 0.05294 -0.04164 0.000001000.00000 138 D57 0.02466 0.01224 0.000001000.00000 139 D58 -0.09540 0.10789 0.000001000.00000 140 D59 0.05951 -0.04404 0.000001000.00000 141 D60 -0.04608 0.01706 0.000001000.00000 142 D61 -0.05168 -0.00297 0.000001000.00000 143 D62 -0.04289 -0.01066 0.000001000.00000 144 D63 -0.04629 0.01230 0.000001000.00000 145 D64 -0.05189 -0.00773 0.000001000.00000 146 D65 -0.04310 -0.01542 0.000001000.00000 147 D66 -0.05528 0.02549 0.000001000.00000 148 D67 -0.06088 0.00546 0.000001000.00000 149 D68 -0.05209 -0.00223 0.000001000.00000 150 D69 0.04156 -0.03763 0.000001000.00000 151 D70 0.06182 -0.02465 0.000001000.00000 152 D71 0.13834 -0.13019 0.000001000.00000 153 D72 0.15861 -0.11720 0.000001000.00000 154 D73 -0.02187 0.02598 0.000001000.00000 155 D74 -0.00160 0.03897 0.000001000.00000 156 D75 0.07616 -0.05811 0.000001000.00000 157 D76 0.08052 -0.03658 0.000001000.00000 158 D77 0.08038 -0.04653 0.000001000.00000 159 D78 0.17132 -0.14329 0.000001000.00000 160 D79 0.17568 -0.12175 0.000001000.00000 161 D80 0.17554 -0.13171 0.000001000.00000 162 D81 0.00618 0.01192 0.000001000.00000 163 D82 0.01055 0.03346 0.000001000.00000 164 D83 0.01041 0.02350 0.000001000.00000 165 D84 -0.06005 0.05105 0.000001000.00000 166 D85 -0.08219 0.03794 0.000001000.00000 167 D86 -0.14537 0.13837 0.000001000.00000 168 D87 -0.16751 0.12526 0.000001000.00000 169 D88 0.02664 -0.02593 0.000001000.00000 170 D89 0.00450 -0.03904 0.000001000.00000 171 D90 -0.04263 0.00036 0.000001000.00000 172 D91 0.02753 -0.00532 0.000001000.00000 173 D92 -0.02851 -0.02690 0.000001000.00000 174 D93 0.04164 -0.03258 0.000001000.00000 175 D94 -0.03101 -0.02240 0.000001000.00000 176 D95 0.03915 -0.02808 0.000001000.00000 177 D96 -0.01512 0.00069 0.000001000.00000 178 D97 0.00378 0.01729 0.000001000.00000 179 D98 -0.03227 -0.01566 0.000001000.00000 180 D99 -0.01338 0.00094 0.000001000.00000 RFO step: Lambda0=1.627266472D-06 Lambda=-1.83255062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01524342 RMS(Int)= 0.00015535 Iteration 2 RMS(Cart)= 0.00016292 RMS(Int)= 0.00006010 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81483 -0.00134 0.00000 -0.00342 -0.00348 2.81135 R2 2.66220 0.00065 0.00000 0.00144 0.00135 2.66355 R3 2.30582 0.00100 0.00000 0.00071 0.00071 2.30653 R4 4.51214 -0.00001 0.00000 0.05110 0.05123 4.56337 R5 2.66323 0.00148 0.00000 0.00189 0.00188 2.66512 R6 4.10588 0.00005 0.00000 -0.00078 -0.00080 4.10507 R7 2.06480 -0.00024 0.00000 -0.00035 -0.00035 2.06445 R8 2.81511 -0.00091 0.00000 -0.00302 -0.00302 2.81208 R9 4.09079 -0.00007 0.00000 0.00887 0.00884 4.09963 R10 2.06547 -0.00018 0.00000 -0.00079 -0.00079 2.06468 R11 2.66371 0.00015 0.00000 0.00015 0.00009 2.66380 R12 2.30627 0.00042 0.00000 0.00027 0.00027 2.30654 R13 5.08333 0.00044 0.00000 0.12022 0.12018 5.20351 R14 2.81923 -0.00196 0.00000 -0.00482 -0.00477 2.81446 R15 2.87319 0.00181 0.00000 0.00364 0.00368 2.87687 R16 2.12913 -0.00028 0.00000 -0.00101 -0.00101 2.12812 R17 2.12451 -0.00025 0.00000 -0.00051 -0.00051 2.12400 R18 2.63243 0.00172 0.00000 0.00320 0.00323 2.63566 R19 2.08254 0.00019 0.00000 0.00049 0.00049 2.08304 R20 2.81931 -0.00145 0.00000 -0.00460 -0.00465 2.81466 R21 2.63799 -0.00186 0.00000 -0.00381 -0.00380 2.63419 R22 2.08379 -0.00043 0.00000 -0.00107 -0.00107 2.08272 R23 2.12812 -0.00022 0.00000 -0.00011 -0.00011 2.12801 R24 2.12493 -0.00020 0.00000 -0.00098 -0.00087 2.12406 R25 2.63655 0.00134 0.00000 0.00298 0.00302 2.63957 R26 2.07690 0.00038 0.00000 0.00092 0.00092 2.07782 R27 2.07768 0.00002 0.00000 0.00000 0.00000 2.07768 A1 1.90469 -0.00048 0.00000 -0.00173 -0.00173 1.90297 A2 2.35340 -0.00007 0.00000 -0.00001 -0.00004 2.35336 A3 1.61202 -0.00012 0.00000 -0.00024 -0.00040 1.61162 A4 2.02508 0.00055 0.00000 0.00174 0.00177 2.02685 A5 1.58555 0.00004 0.00000 -0.02390 -0.02378 1.56177 A6 1.86742 0.00011 0.00000 0.00035 0.00028 1.86770 A7 1.73164 0.00003 0.00000 0.00553 0.00551 1.73715 A8 2.10702 -0.00035 0.00000 -0.00446 -0.00439 2.10263 A9 1.87130 -0.00006 0.00000 0.00360 0.00358 1.87488 A10 2.19955 0.00018 0.00000 0.00015 0.00014 2.19969 A11 1.56194 0.00009 0.00000 -0.00099 -0.00098 1.56096 A12 1.86531 0.00025 0.00000 0.00161 0.00166 1.86697 A13 1.87834 0.00003 0.00000 -0.00302 -0.00316 1.87518 A14 2.19715 0.00001 0.00000 0.00140 0.00140 2.19855 A15 1.74381 -0.00028 0.00000 -0.00385 -0.00385 1.73995 A16 2.10052 -0.00021 0.00000 -0.00005 -0.00009 2.10043 A17 1.56484 0.00010 0.00000 0.00067 0.00076 1.56560 A18 1.90553 -0.00062 0.00000 -0.00243 -0.00251 1.90303 A19 2.35384 -0.00007 0.00000 -0.00022 -0.00020 2.35364 A20 2.02378 0.00070 0.00000 0.00272 0.00274 2.02652 A21 1.88142 0.00074 0.00000 0.00251 0.00254 1.88396 A22 1.75413 0.00025 0.00000 0.00612 0.00593 1.76006 A23 1.97985 0.00001 0.00000 0.00111 0.00101 1.98086 A24 1.87455 -0.00023 0.00000 -0.00137 -0.00135 1.87321 A25 1.92854 -0.00036 0.00000 -0.00385 -0.00382 1.92473 A26 1.90366 0.00020 0.00000 0.00194 0.00198 1.90564 A27 1.91938 0.00028 0.00000 0.00118 0.00121 1.92059 A28 1.85281 0.00008 0.00000 0.00102 0.00100 1.85380 A29 1.73858 0.00032 0.00000 0.00164 0.00158 1.74016 A30 1.62890 -0.00032 0.00000 -0.00745 -0.00742 1.62148 A31 1.69741 0.00012 0.00000 0.00453 0.00456 1.70197 A32 2.08829 -0.00048 0.00000 0.00057 0.00054 2.08884 A33 2.02526 0.00000 0.00000 -0.00275 -0.00273 2.02253 A34 2.09948 0.00044 0.00000 0.00282 0.00284 2.10232 A35 1.73545 0.00005 0.00000 0.00529 0.00521 1.74066 A36 1.61855 0.00011 0.00000 0.00039 0.00038 1.61893 A37 1.69752 0.00009 0.00000 0.00231 0.00238 1.69990 A38 2.09270 0.00001 0.00000 -0.00352 -0.00350 2.08919 A39 2.02175 0.00012 0.00000 0.00106 0.00101 2.02276 A40 2.10395 -0.00022 0.00000 -0.00058 -0.00058 2.10337 A41 1.98042 0.00033 0.00000 0.00130 0.00119 1.98161 A42 1.90186 0.00022 0.00000 0.00230 0.00230 1.90416 A43 1.91997 -0.00009 0.00000 0.00064 0.00081 1.92078 A44 1.87816 -0.00033 0.00000 -0.00461 -0.00454 1.87362 A45 1.92026 -0.00013 0.00000 0.00255 0.00247 1.92274 A46 1.85864 -0.00003 0.00000 -0.00256 -0.00261 1.85603 A47 1.88661 -0.00008 0.00000 -0.02037 -0.02052 1.86609 A48 1.99109 -0.00026 0.00000 -0.03360 -0.03342 1.95767 A49 2.06079 -0.00027 0.00000 0.00093 0.00091 2.06170 A50 2.10797 0.00017 0.00000 -0.00033 -0.00032 2.10764 A51 2.10237 0.00009 0.00000 -0.00103 -0.00102 2.10136 A52 2.06116 0.00030 0.00000 0.00017 0.00013 2.06129 A53 2.10868 -0.00043 0.00000 -0.00100 -0.00098 2.10770 A54 2.10054 0.00014 0.00000 0.00113 0.00114 2.10169 D1 -0.02190 0.00001 0.00000 0.01144 0.01147 -0.01043 D2 1.92055 -0.00001 0.00000 0.01762 0.01761 1.93816 D3 -2.70574 0.00005 0.00000 0.01887 0.01885 -2.68690 D4 3.11437 0.00007 0.00000 0.01147 0.01151 3.12588 D5 -1.22636 0.00005 0.00000 0.01765 0.01765 -1.20871 D6 0.43053 0.00011 0.00000 0.01890 0.01889 0.44942 D7 -1.53613 0.00000 0.00000 -0.02256 -0.02250 -1.55863 D8 2.06321 0.00003 0.00000 -0.01513 -0.01512 2.04809 D9 0.02742 -0.00007 0.00000 -0.01087 -0.01092 0.01651 D10 -3.10997 -0.00011 0.00000 -0.01089 -0.01095 -3.12092 D11 0.03956 -0.00010 0.00000 0.02881 0.02862 0.06818 D12 2.39477 -0.00017 0.00000 0.02704 0.02711 2.42188 D13 0.00764 0.00006 0.00000 -0.00718 -0.00721 0.00043 D14 1.86754 -0.00014 0.00000 -0.01208 -0.01215 1.85539 D15 -2.62087 0.00003 0.00000 -0.01297 -0.01304 -2.63391 D16 -1.83659 0.00000 0.00000 -0.01499 -0.01497 -1.85156 D17 0.02331 -0.00020 0.00000 -0.01989 -0.01991 0.00340 D18 1.81808 -0.00003 0.00000 -0.02078 -0.02079 1.79729 D19 2.66024 -0.00016 0.00000 -0.01667 -0.01665 2.64359 D20 -1.76304 -0.00036 0.00000 -0.02158 -0.02160 -1.78463 D21 0.03173 -0.00019 0.00000 -0.02246 -0.02248 0.00926 D22 -0.88289 -0.00037 0.00000 0.00873 0.00883 -0.87406 D23 -2.99339 -0.00041 0.00000 0.01143 0.01152 -2.98187 D24 1.17328 -0.00021 0.00000 0.01165 0.01172 1.18500 D25 1.05648 -0.00025 0.00000 0.01236 0.01240 1.06888 D26 -1.05402 -0.00029 0.00000 0.01506 0.01509 -1.03893 D27 3.11265 -0.00009 0.00000 0.01527 0.01529 3.12794 D28 -2.99605 -0.00003 0.00000 0.01296 0.01300 -2.98305 D29 1.17664 -0.00008 0.00000 0.01566 0.01569 1.19233 D30 -0.93988 0.00012 0.00000 0.01588 0.01588 -0.92399 D31 0.00895 -0.00011 0.00000 0.00076 0.00076 0.00971 D32 3.14116 0.00016 0.00000 0.01129 0.01123 -3.13080 D33 -1.94532 -0.00011 0.00000 0.00509 0.00522 -1.94010 D34 1.18689 0.00016 0.00000 0.01561 0.01569 1.20258 D35 2.67160 -0.00001 0.00000 0.00665 0.00667 2.67827 D36 -0.47938 0.00026 0.00000 0.01717 0.01715 -0.46223 D37 -1.09350 0.00029 0.00000 0.01771 0.01773 -1.07578 D38 1.01533 -0.00023 0.00000 0.01685 0.01683 1.03217 D39 3.12916 0.00018 0.00000 0.01901 0.01900 -3.13503 D40 0.85059 0.00046 0.00000 0.01696 0.01699 0.86758 D41 2.95943 -0.00006 0.00000 0.01610 0.01610 2.97553 D42 -1.20993 0.00035 0.00000 0.01826 0.01827 -1.19166 D43 2.95881 0.00023 0.00000 0.01666 0.01668 2.97549 D44 -1.21554 -0.00029 0.00000 0.01580 0.01578 -1.19975 D45 0.89829 0.00012 0.00000 0.01796 0.01795 0.91624 D46 -0.02265 0.00011 0.00000 0.00638 0.00641 -0.01624 D47 1.09645 0.00004 0.00000 -0.01225 -0.01233 1.08412 D48 3.12634 -0.00010 0.00000 -0.00190 -0.00184 3.12449 D49 -2.03774 -0.00017 0.00000 -0.02053 -0.02059 -2.05833 D50 -0.33486 -0.00039 0.00000 0.00931 0.00938 -0.32548 D51 1.14106 -0.00018 0.00000 0.01314 0.01312 1.15419 D52 -0.59467 0.00014 0.00000 0.02079 0.02079 -0.57388 D53 2.93911 0.00013 0.00000 0.01844 0.01842 2.95753 D54 -3.03718 -0.00007 0.00000 0.01532 0.01530 -3.02188 D55 1.51027 0.00025 0.00000 0.02297 0.02297 1.53324 D56 -1.23914 0.00024 0.00000 0.02062 0.02060 -1.21853 D57 -1.02352 -0.00029 0.00000 0.01374 0.01374 -1.00978 D58 -2.75925 0.00003 0.00000 0.02139 0.02141 -2.73784 D59 0.77453 0.00002 0.00000 0.01904 0.01904 0.79357 D60 0.02599 0.00008 0.00000 -0.02620 -0.02622 -0.00024 D61 2.11809 0.00003 0.00000 -0.02959 -0.02960 2.08848 D62 -2.13357 0.00006 0.00000 -0.03098 -0.03096 -2.16453 D63 -2.06242 0.00021 0.00000 -0.02653 -0.02655 -2.08897 D64 0.02967 0.00016 0.00000 -0.02993 -0.02993 -0.00026 D65 2.06120 0.00020 0.00000 -0.03132 -0.03129 2.02992 D66 2.19555 -0.00016 0.00000 -0.02954 -0.02957 2.16598 D67 -1.99554 -0.00021 0.00000 -0.03293 -0.03295 -2.02849 D68 0.03599 -0.00018 0.00000 -0.03432 -0.03431 0.00168 D69 -1.19371 -0.00008 0.00000 -0.00163 -0.00162 -1.19533 D70 1.78240 -0.00009 0.00000 -0.00464 -0.00462 1.77778 D71 0.60464 0.00000 0.00000 -0.00406 -0.00411 0.60053 D72 -2.70243 0.00000 0.00000 -0.00707 -0.00711 -2.70954 D73 -2.94597 -0.00010 0.00000 -0.00290 -0.00292 -2.94889 D74 0.03014 -0.00011 0.00000 -0.00591 -0.00592 0.02422 D75 -1.16903 0.00011 0.00000 0.01769 0.01772 -1.15130 D76 3.00863 -0.00015 0.00000 0.01717 0.01723 3.02586 D77 0.99037 0.00014 0.00000 0.02143 0.02156 1.01193 D78 0.55373 0.00026 0.00000 0.02046 0.02043 0.57415 D79 -1.55180 0.00001 0.00000 0.01995 0.01994 -1.53187 D80 2.71312 0.00030 0.00000 0.02421 0.02426 2.73738 D81 -2.96451 -0.00006 0.00000 0.01192 0.01191 -2.95260 D82 1.21314 -0.00031 0.00000 0.01140 0.01142 1.22456 D83 -0.80512 -0.00002 0.00000 0.01566 0.01575 -0.78937 D84 1.19367 0.00007 0.00000 0.00221 0.00216 1.19582 D85 -1.77732 -0.00002 0.00000 0.00018 0.00011 -1.77721 D86 -0.59564 -0.00005 0.00000 -0.00357 -0.00353 -0.59917 D87 2.71656 -0.00014 0.00000 -0.00561 -0.00557 2.71099 D88 2.94049 0.00021 0.00000 0.00507 0.00508 2.94558 D89 -0.03049 0.00012 0.00000 0.00303 0.00304 -0.02745 D90 1.47560 0.00011 0.00000 -0.01864 -0.01852 1.45708 D91 0.89558 0.00001 0.00000 -0.00097 -0.00111 0.89446 D92 -0.71859 -0.00017 0.00000 -0.02258 -0.02239 -0.74098 D93 -1.29861 -0.00027 0.00000 -0.00491 -0.00498 -1.30359 D94 -2.74913 0.00031 0.00000 -0.01702 -0.01685 -2.76598 D95 2.95403 0.00020 0.00000 0.00065 0.00056 2.95459 D96 0.00326 0.00000 0.00000 -0.00418 -0.00420 -0.00095 D97 2.97507 0.00004 0.00000 -0.00237 -0.00238 2.97269 D98 -2.97341 0.00000 0.00000 -0.00125 -0.00128 -2.97468 D99 -0.00159 0.00004 0.00000 0.00056 0.00054 -0.00105 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.076084 0.001800 NO RMS Displacement 0.015264 0.001200 NO Predicted change in Energy=-9.527309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980311 5.363071 0.471366 2 6 0 -3.000785 3.935799 0.890566 3 6 0 -4.245692 3.406462 0.491809 4 6 0 -4.992729 4.507816 -0.174052 5 8 0 -4.192808 5.668477 -0.179197 6 8 0 -6.094545 4.612490 -0.688667 7 8 0 -2.178610 6.277980 0.571322 8 6 0 -3.339054 3.122974 -2.174920 9 6 0 -3.887857 2.121369 -1.219012 10 6 0 -1.494502 3.142877 -0.458998 11 6 0 -1.994951 3.696373 -1.748052 12 1 0 -3.222715 2.608399 -3.169858 13 1 0 -4.078668 3.953862 -2.335876 14 1 0 -1.226275 3.459571 -2.536183 15 1 0 -2.054693 4.817351 -1.691233 16 6 0 -3.017014 1.296746 -0.507038 17 6 0 -1.784146 1.823449 -0.115023 18 1 0 -0.624890 3.657817 -0.019339 19 1 0 -4.932778 1.814985 -1.390249 20 1 0 -1.136858 1.268130 0.578841 21 1 0 -3.351654 0.321073 -0.126180 22 1 0 -2.401635 3.599169 1.739783 23 1 0 -4.784057 2.592633 0.983323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487700 0.000000 3 C 2.330220 1.410318 0.000000 4 C 2.279880 2.329904 1.488091 0.000000 5 O 1.409488 2.359551 2.360033 1.409621 0.000000 6 O 3.406978 3.538818 2.503254 1.220567 2.234115 7 O 1.220562 2.502738 3.539034 3.407099 2.234226 8 C 3.485622 3.189406 2.830865 2.942091 3.345353 9 C 3.766915 2.920508 2.169428 2.829808 3.708933 10 C 2.828863 2.172311 2.922766 3.765879 3.706454 11 C 2.945273 2.833960 3.188552 3.481751 3.343812 12 H 4.572252 4.277650 3.884739 3.964289 4.387392 13 H 3.327592 3.401777 2.885021 2.411609 2.757571 14 H 3.968036 3.888224 4.276499 4.567785 4.385769 15 H 2.414832 2.887544 3.399523 3.321100 2.753581 16 C 4.182537 2.986329 2.637850 3.784878 4.538943 17 C 3.782008 2.636939 2.988878 4.183816 4.537622 18 H 2.949015 2.559312 3.665332 4.452466 4.098579 19 H 4.457202 3.665046 2.558716 2.955345 4.106531 20 H 4.492039 3.269229 3.774241 5.092166 5.410777 21 H 5.090844 3.771355 3.271214 4.497136 5.413416 22 H 2.248354 1.092461 2.234977 3.346965 3.342577 23 H 3.345284 2.234447 1.092584 2.247440 3.340934 6 7 8 9 10 6 O 0.000000 7 O 4.438014 0.000000 8 C 3.467035 4.340799 0.000000 9 C 3.369929 4.837792 1.489347 0.000000 10 C 4.834553 3.370227 2.519356 2.710949 0.000000 11 C 4.332232 3.475330 1.522372 2.518653 1.489452 12 H 4.291864 5.343445 1.126155 2.117880 3.259011 13 H 2.685303 4.178941 1.123971 2.154490 3.295191 14 H 5.333160 4.301972 2.169711 3.257260 2.118240 15 H 4.167435 2.695913 2.180470 3.294207 2.153156 16 C 4.527509 5.165121 2.494122 1.394732 2.393439 17 C 5.165981 4.524325 2.889581 2.394399 1.393952 18 H 5.592542 3.102931 3.507032 3.800900 1.102129 19 H 3.109333 5.599243 2.206014 1.102295 3.801614 20 H 6.113099 5.117021 3.984133 3.395334 2.172486 21 H 5.124070 6.111241 3.471043 2.173214 3.394460 22 H 4.534509 2.931052 4.053445 3.625909 2.421927 23 H 2.931339 4.532093 3.513373 2.423952 3.633762 11 12 13 14 15 11 C 0.000000 12 H 2.170858 0.000000 13 H 2.180301 1.799570 0.000000 14 H 1.126095 2.260931 2.901826 0.000000 15 H 1.124006 2.903459 2.292957 1.801051 0.000000 16 C 2.888414 2.975459 3.395883 3.464388 3.837061 17 C 2.493805 3.466647 3.838708 2.974917 3.394272 18 H 2.206129 4.216129 4.169241 2.595279 2.486782 19 H 3.506917 2.592457 2.489681 4.213786 4.169912 20 H 3.470896 4.494427 4.935887 3.809696 4.311917 21 H 3.982933 3.809522 4.313752 4.491716 4.934370 22 H 3.512810 5.075468 4.421453 4.436761 3.657350 23 H 4.056816 4.436998 3.656173 5.079007 4.421769 16 17 18 19 20 16 C 0.000000 17 C 1.396802 0.000000 18 H 3.396287 2.172081 0.000000 19 H 2.172277 3.397081 4.881939 0.000000 20 H 2.171392 1.099459 2.516055 4.311076 0.000000 21 H 1.099533 2.171253 4.310512 2.515869 2.509839 22 H 3.275370 2.640981 2.500954 4.403078 2.895029 23 H 2.650083 3.285951 4.408924 2.502139 3.901279 21 22 23 21 H 0.000000 22 H 3.889764 0.000000 23 H 2.905643 2.694676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425798 -1.139837 -0.237408 2 6 0 -0.292847 -0.706360 -1.098669 3 6 0 -0.292057 0.703956 -1.100532 4 6 0 -1.424706 1.140042 -0.239515 5 8 0 -2.077072 0.000805 0.273897 6 8 0 -1.884137 2.219548 0.097192 7 8 0 -1.888292 -2.218464 0.097907 8 6 0 0.965424 0.766698 1.434937 9 6 0 1.372810 1.354839 0.128690 10 6 0 1.369467 -1.356086 0.139679 11 6 0 0.963777 -0.755661 1.440976 12 1 0 1.691193 1.139070 2.211354 13 1 0 -0.045054 1.154182 1.738418 14 1 0 1.689278 -1.121842 2.220494 15 1 0 -0.048007 -1.138761 1.745797 16 6 0 2.309519 0.692763 -0.664726 17 6 0 2.307243 -0.704027 -0.659381 18 1 0 1.206056 -2.441331 0.038541 19 1 0 1.216374 2.440562 0.020123 20 1 0 2.915772 -1.264450 -1.383554 21 1 0 2.920784 1.245367 -1.392708 22 1 0 0.069120 -1.350267 -1.903552 23 1 0 0.063490 1.344393 -1.911190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204209 0.8807629 0.6751668 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5650353054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.006357 -0.001579 -0.007495 Ang= -1.14 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) = -0.504151522702E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010225 0.000111501 0.000204548 2 6 -0.000188910 -0.000520805 -0.000119413 3 6 0.000342590 0.000011823 0.000447669 4 6 -0.000006004 0.000064506 -0.000212816 5 8 -0.000168160 0.000281621 -0.000141647 6 8 0.000062162 0.000052110 0.000114613 7 8 -0.000029218 -0.000003200 -0.000123464 8 6 0.000216684 0.000215359 -0.000158462 9 6 0.000087453 -0.000421609 0.000330661 10 6 0.000043770 0.000179712 0.000042027 11 6 -0.000191685 0.000065168 -0.000204126 12 1 0.000103449 -0.000036812 0.000000346 13 1 0.000003874 0.000053737 0.000014236 14 1 0.000076295 0.000057431 0.000019023 15 1 -0.000036190 0.000018316 -0.000171429 16 6 -0.000330444 0.000139541 -0.000125739 17 6 -0.000102134 -0.000188144 0.000047970 18 1 0.000151680 -0.000020015 -0.000072755 19 1 0.000029190 0.000006374 -0.000022380 20 1 -0.000028953 -0.000044271 0.000035902 21 1 -0.000003037 0.000059719 0.000021096 22 1 -0.000104871 0.000055297 0.000141526 23 1 0.000082687 -0.000137358 -0.000067386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520805 RMS 0.000161023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362910 RMS 0.000074968 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 24 25 26 27 28 29 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 --- -0.06047 0.00085 0.00334 0.00852 0.00970 Eigenvalues --- 0.01261 0.01812 0.01897 0.02080 0.02193 Eigenvalues --- 0.02315 0.02835 0.02986 0.03232 0.03674 Eigenvalues --- 0.03866 0.04087 0.04477 0.04943 0.05225 Eigenvalues --- 0.05370 0.06482 0.06759 0.07047 0.07262 Eigenvalues --- 0.07592 0.07882 0.08684 0.08964 0.09968 Eigenvalues --- 0.10501 0.11357 0.12441 0.13793 0.15665 Eigenvalues --- 0.15864 0.17092 0.18366 0.19783 0.24398 Eigenvalues --- 0.25020 0.27289 0.27375 0.29455 0.31166 Eigenvalues --- 0.31317 0.31384 0.31484 0.32606 0.32651 Eigenvalues --- 0.32701 0.33052 0.33093 0.34067 0.34150 Eigenvalues --- 0.34776 0.37558 0.38809 0.43542 0.53470 Eigenvalues --- 0.59573 0.96367 1.013081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D78 D19 1 0.52368 0.51284 -0.15960 -0.14292 0.14066 R5 D86 D36 D71 D80 1 -0.13975 0.13810 0.13355 -0.12975 -0.12940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00201 -0.00152 0.00013 -0.06047 2 R2 -0.02536 -0.01180 0.00005 0.00085 3 R3 0.00051 -0.00715 -0.00001 0.00334 4 R4 0.20204 0.08761 -0.00010 0.00852 5 R5 0.06187 -0.13975 -0.00007 0.00970 6 R6 -0.28152 0.52368 0.00006 0.01261 7 R7 0.01147 -0.01027 -0.00003 0.01812 8 R8 0.00551 0.00282 0.00005 0.01897 9 R9 -0.35582 0.51284 -0.00002 0.02080 10 R10 0.01147 -0.00783 0.00009 0.02193 11 R11 -0.00634 -0.00691 0.00004 0.02315 12 R12 0.00051 -0.00780 0.00003 0.02835 13 R13 0.34305 0.04472 -0.00006 0.02986 14 R14 0.02508 -0.01107 0.00001 0.03232 15 R15 0.00493 -0.01665 -0.00002 0.03674 16 R16 -0.00269 0.00002 0.00001 0.03866 17 R17 -0.00118 -0.00189 0.00004 0.04087 18 R18 0.05570 -0.11258 -0.00002 0.04477 19 R19 0.00654 -0.00329 -0.00002 0.04943 20 R20 0.01517 -0.01971 0.00001 0.05225 21 R21 0.05113 -0.11871 0.00003 0.05370 22 R22 0.00657 -0.00417 0.00006 0.06482 23 R23 -0.00218 -0.00281 0.00006 0.06759 24 R24 0.00708 0.00318 0.00005 0.07047 25 R25 -0.02897 0.08367 0.00003 0.07262 26 R26 -0.00253 -0.00177 -0.00004 0.07592 27 R27 -0.00252 -0.00013 0.00010 0.07882 28 A1 0.00986 -0.01014 -0.00010 0.08684 29 A2 0.00131 0.00751 -0.00008 0.08964 30 A3 -0.05535 0.03814 -0.00002 0.09968 31 A4 -0.01119 0.00259 -0.00011 0.10501 32 A5 -0.00321 -0.02044 0.00010 0.11357 33 A6 -0.01617 0.02198 -0.00008 0.12441 34 A7 0.06750 -0.05358 -0.00007 0.13793 35 A8 -0.01862 0.01538 -0.00005 0.15665 36 A9 0.02028 -0.02759 0.00002 0.15864 37 A10 -0.04907 0.03565 -0.00003 0.17092 38 A11 0.07813 -0.06360 0.00006 0.18366 39 A12 -0.00771 0.01446 -0.00019 0.19783 40 A13 -0.00319 0.00043 -0.00017 0.24398 41 A14 -0.04927 0.03179 -0.00004 0.25020 42 A15 0.06641 -0.05105 -0.00009 0.27289 43 A16 -0.02782 0.02488 -0.00011 0.27375 44 A17 0.09882 -0.08485 -0.00012 0.29455 45 A18 -0.00211 -0.00884 -0.00008 0.31166 46 A19 -0.00017 0.00603 -0.00002 0.31317 47 A20 0.00228 0.00280 0.00001 0.31384 48 A21 0.01628 -0.01677 -0.00001 0.31484 49 A22 -0.01768 -0.01485 -0.00004 0.32606 50 A23 -0.01285 0.01691 -0.00007 0.32651 51 A24 0.00592 0.00072 -0.00006 0.32701 52 A25 -0.00291 -0.00043 -0.00001 0.33052 53 A26 0.00181 -0.01096 -0.00007 0.33093 54 A27 0.00484 -0.00418 -0.00004 0.34067 55 A28 0.00440 -0.00344 -0.00005 0.34150 56 A29 0.04514 -0.05107 -0.00046 0.34776 57 A30 0.08888 -0.05967 -0.00015 0.37558 58 A31 0.01276 -0.02098 -0.00070 0.38809 59 A32 -0.04372 0.03205 -0.00007 0.43542 60 A33 -0.00310 0.00390 0.00001 0.53470 61 A34 -0.01172 0.01638 0.00005 0.59573 62 A35 0.04517 -0.05398 -0.00006 0.96367 63 A36 0.06746 -0.05495 -0.00009 1.01308 64 A37 0.04307 -0.04005 0.000001000.00000 65 A38 -0.04247 0.03648 0.000001000.00000 66 A39 -0.00595 0.01350 0.000001000.00000 67 A40 -0.01264 0.00817 0.000001000.00000 68 A41 -0.01936 0.01926 0.000001000.00000 69 A42 0.00436 -0.01800 0.000001000.00000 70 A43 0.01395 -0.01101 0.000001000.00000 71 A44 0.00365 -0.01673 0.000001000.00000 72 A45 -0.00091 0.01791 0.000001000.00000 73 A46 -0.00078 0.00730 0.000001000.00000 74 A47 -0.08952 0.06222 0.000001000.00000 75 A48 -0.10466 0.06373 0.000001000.00000 76 A49 -0.01566 0.01485 0.000001000.00000 77 A50 -0.00652 0.01172 0.000001000.00000 78 A51 0.02524 -0.02412 0.000001000.00000 79 A52 -0.02028 0.02377 0.000001000.00000 80 A53 -0.00411 0.00662 0.000001000.00000 81 A54 0.02761 -0.02773 0.000001000.00000 82 D1 0.00547 0.03186 0.000001000.00000 83 D2 0.04938 -0.01274 0.000001000.00000 84 D3 0.17840 -0.11689 0.000001000.00000 85 D4 0.00140 0.02071 0.000001000.00000 86 D5 0.04531 -0.02389 0.000001000.00000 87 D6 0.17433 -0.12804 0.000001000.00000 88 D7 -0.05817 0.03035 0.000001000.00000 89 D8 0.11477 -0.11841 0.000001000.00000 90 D9 -0.00780 -0.03993 0.000001000.00000 91 D10 -0.00462 -0.03115 0.000001000.00000 92 D11 0.06432 -0.03419 0.000001000.00000 93 D12 0.06393 -0.02660 0.000001000.00000 94 D13 -0.00084 -0.01148 0.000001000.00000 95 D14 0.06938 -0.06274 0.000001000.00000 96 D15 0.17404 -0.15960 0.000001000.00000 97 D16 -0.07837 0.05097 0.000001000.00000 98 D17 -0.00815 -0.00029 0.000001000.00000 99 D18 0.09651 -0.09715 0.000001000.00000 100 D19 -0.17492 0.14066 0.000001000.00000 101 D20 -0.10470 0.08940 0.000001000.00000 102 D21 -0.00004 -0.00746 0.000001000.00000 103 D22 -0.01798 0.01811 0.000001000.00000 104 D23 0.00309 0.00174 0.000001000.00000 105 D24 -0.00208 0.00879 0.000001000.00000 106 D25 -0.00231 0.01218 0.000001000.00000 107 D26 0.01876 -0.00419 0.000001000.00000 108 D27 0.01358 0.00286 0.000001000.00000 109 D28 -0.01984 0.01928 0.000001000.00000 110 D29 0.00123 0.00290 0.000001000.00000 111 D30 -0.00395 0.00995 0.000001000.00000 112 D31 -0.00417 -0.01247 0.000001000.00000 113 D32 -0.00124 -0.00720 0.000001000.00000 114 D33 -0.02468 0.00289 0.000001000.00000 115 D34 -0.02175 0.00816 0.000001000.00000 116 D35 -0.17517 0.12827 0.000001000.00000 117 D36 -0.17225 0.13355 0.000001000.00000 118 D37 0.00894 -0.00501 0.000001000.00000 119 D38 -0.00833 0.00602 0.000001000.00000 120 D39 -0.00204 0.00874 0.000001000.00000 121 D40 0.02638 -0.00972 0.000001000.00000 122 D41 0.00911 0.00131 0.000001000.00000 123 D42 0.01540 0.00403 0.000001000.00000 124 D43 0.02372 -0.00585 0.000001000.00000 125 D44 0.00645 0.00518 0.000001000.00000 126 D45 0.01274 0.00789 0.000001000.00000 127 D46 0.00739 0.03272 0.000001000.00000 128 D47 -0.03280 0.04753 0.000001000.00000 129 D48 0.00508 0.02856 0.000001000.00000 130 D49 -0.03512 0.04337 0.000001000.00000 131 D50 -0.05068 0.02308 0.000001000.00000 132 D51 0.01607 0.02063 0.000001000.00000 133 D52 -0.10463 0.11350 0.000001000.00000 134 D53 0.05416 -0.02988 0.000001000.00000 135 D54 0.01445 0.01788 0.000001000.00000 136 D55 -0.10626 0.11075 0.000001000.00000 137 D56 0.05254 -0.03263 0.000001000.00000 138 D57 0.02145 0.01397 0.000001000.00000 139 D58 -0.09926 0.10684 0.000001000.00000 140 D59 0.05954 -0.03653 0.000001000.00000 141 D60 -0.04191 0.01805 0.000001000.00000 142 D61 -0.04675 -0.00329 0.000001000.00000 143 D62 -0.03726 -0.01115 0.000001000.00000 144 D63 -0.04235 0.01383 0.000001000.00000 145 D64 -0.04720 -0.00751 0.000001000.00000 146 D65 -0.03771 -0.01537 0.000001000.00000 147 D66 -0.05145 0.02669 0.000001000.00000 148 D67 -0.05630 0.00535 0.000001000.00000 149 D68 -0.04680 -0.00251 0.000001000.00000 150 D69 0.04261 -0.04050 0.000001000.00000 151 D70 0.06551 -0.02646 0.000001000.00000 152 D71 0.14024 -0.12975 0.000001000.00000 153 D72 0.16313 -0.11571 0.000001000.00000 154 D73 -0.02443 0.01769 0.000001000.00000 155 D74 -0.00153 0.03172 0.000001000.00000 156 D75 0.07341 -0.05500 0.000001000.00000 157 D76 0.07745 -0.03280 0.000001000.00000 158 D77 0.07682 -0.04148 0.000001000.00000 159 D78 0.16921 -0.14292 0.000001000.00000 160 D79 0.17325 -0.12071 0.000001000.00000 161 D80 0.17261 -0.12940 0.000001000.00000 162 D81 0.00131 0.01618 0.000001000.00000 163 D82 0.00535 0.03839 0.000001000.00000 164 D83 0.00471 0.02970 0.000001000.00000 165 D84 -0.06061 0.04900 0.000001000.00000 166 D85 -0.08488 0.03393 0.000001000.00000 167 D86 -0.14583 0.13810 0.000001000.00000 168 D87 -0.17010 0.12303 0.000001000.00000 169 D88 0.02886 -0.03003 0.000001000.00000 170 D89 0.00460 -0.04510 0.000001000.00000 171 D90 -0.03701 -0.00209 0.000001000.00000 172 D91 0.02713 -0.00614 0.000001000.00000 173 D92 -0.02152 -0.03176 0.000001000.00000 174 D93 0.04263 -0.03581 0.000001000.00000 175 D94 -0.02494 -0.02511 0.000001000.00000 176 D95 0.03921 -0.02916 0.000001000.00000 177 D96 -0.01414 0.00019 0.000001000.00000 178 D97 0.00687 0.01863 0.000001000.00000 179 D98 -0.03379 -0.01737 0.000001000.00000 180 D99 -0.01277 0.00107 0.000001000.00000 RFO step: Lambda0=2.790754665D-07 Lambda=-9.57810278D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510924 RMS(Int)= 0.00001438 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81135 0.00029 0.00000 0.00159 0.00158 2.81293 R2 2.66355 0.00008 0.00000 0.00034 0.00034 2.66389 R3 2.30653 -0.00003 0.00000 -0.00005 -0.00005 2.30648 R4 4.56337 0.00012 0.00000 0.01147 0.01148 4.57485 R5 2.66512 -0.00034 0.00000 -0.00076 -0.00076 2.66435 R6 4.10507 0.00003 0.00000 -0.00346 -0.00346 4.10161 R7 2.06445 0.00004 0.00000 0.00029 0.00029 2.06475 R8 2.81208 0.00028 0.00000 0.00058 0.00058 2.81266 R9 4.09963 0.00000 0.00000 0.00102 0.00101 4.10064 R10 2.06468 0.00003 0.00000 -0.00002 -0.00002 2.06466 R11 2.66380 0.00001 0.00000 0.00001 0.00000 2.66380 R12 2.30654 -0.00010 0.00000 -0.00011 -0.00011 2.30643 R13 5.20351 0.00005 0.00000 0.03271 0.03271 5.23622 R14 2.81446 0.00035 0.00000 0.00116 0.00116 2.81562 R15 2.87687 -0.00018 0.00000 -0.00078 -0.00078 2.87609 R16 2.12812 0.00003 0.00000 0.00004 0.00004 2.12816 R17 2.12400 0.00004 0.00000 0.00017 0.00017 2.12417 R18 2.63566 -0.00036 0.00000 -0.00115 -0.00115 2.63451 R19 2.08304 -0.00003 0.00000 -0.00013 -0.00013 2.08290 R20 2.81466 0.00018 0.00000 0.00073 0.00072 2.81538 R21 2.63419 0.00026 0.00000 0.00143 0.00143 2.63562 R22 2.08272 0.00008 0.00000 0.00031 0.00031 2.08303 R23 2.12801 0.00003 0.00000 0.00022 0.00022 2.12823 R24 2.12406 0.00005 0.00000 -0.00010 -0.00009 2.12398 R25 2.63957 0.00001 0.00000 -0.00031 -0.00030 2.63927 R26 2.07782 -0.00004 0.00000 -0.00017 -0.00017 2.07765 R27 2.07768 0.00003 0.00000 0.00006 0.00006 2.07774 A1 1.90297 0.00009 0.00000 0.00060 0.00060 1.90357 A2 2.35336 0.00004 0.00000 0.00015 0.00014 2.35350 A3 1.61162 0.00006 0.00000 -0.00050 -0.00052 1.61110 A4 2.02685 -0.00013 0.00000 -0.00074 -0.00073 2.02612 A5 1.56177 -0.00005 0.00000 -0.00909 -0.00908 1.55268 A6 1.86770 0.00000 0.00000 -0.00064 -0.00064 1.86706 A7 1.73715 -0.00008 0.00000 0.00289 0.00289 1.74004 A8 2.10263 0.00002 0.00000 -0.00079 -0.00079 2.10184 A9 1.87488 0.00003 0.00000 0.00106 0.00106 1.87594 A10 2.19969 -0.00004 0.00000 -0.00105 -0.00105 2.19864 A11 1.56096 0.00006 0.00000 0.00108 0.00109 1.56205 A12 1.86697 -0.00002 0.00000 0.00032 0.00033 1.86729 A13 1.87518 0.00004 0.00000 -0.00076 -0.00077 1.87441 A14 2.19855 0.00000 0.00000 0.00015 0.00015 2.19870 A15 1.73995 -0.00003 0.00000 -0.00201 -0.00201 1.73794 A16 2.10043 0.00004 0.00000 0.00094 0.00094 2.10137 A17 1.56560 -0.00004 0.00000 -0.00011 -0.00010 1.56551 A18 1.90303 0.00012 0.00000 0.00054 0.00053 1.90356 A19 2.35364 -0.00002 0.00000 -0.00008 -0.00008 2.35356 A20 2.02652 -0.00011 0.00000 -0.00046 -0.00045 2.02606 A21 1.88396 -0.00019 0.00000 -0.00080 -0.00080 1.88316 A22 1.76006 -0.00004 0.00000 0.00210 0.00208 1.76214 A23 1.98086 0.00004 0.00000 0.00044 0.00043 1.98129 A24 1.87321 0.00001 0.00000 0.00010 0.00010 1.87331 A25 1.92473 0.00001 0.00000 -0.00030 -0.00030 1.92443 A26 1.90564 -0.00004 0.00000 -0.00061 -0.00061 1.90503 A27 1.92059 -0.00006 0.00000 -0.00027 -0.00027 1.92032 A28 1.85380 0.00004 0.00000 0.00066 0.00066 1.85447 A29 1.74016 -0.00002 0.00000 0.00094 0.00093 1.74109 A30 1.62148 -0.00004 0.00000 -0.00269 -0.00269 1.61878 A31 1.70197 0.00004 0.00000 0.00056 0.00056 1.70253 A32 2.08884 0.00006 0.00000 0.00097 0.00097 2.08981 A33 2.02253 -0.00001 0.00000 -0.00041 -0.00041 2.02211 A34 2.10232 -0.00004 0.00000 -0.00005 -0.00005 2.10227 A35 1.74066 0.00004 0.00000 0.00123 0.00122 1.74188 A36 1.61893 -0.00012 0.00000 0.00044 0.00044 1.61938 A37 1.69990 0.00007 0.00000 0.00161 0.00161 1.70151 A38 2.08919 0.00002 0.00000 -0.00083 -0.00082 2.08837 A39 2.02276 -0.00004 0.00000 -0.00043 -0.00043 2.02233 A40 2.10337 0.00003 0.00000 -0.00002 -0.00002 2.10336 A41 1.98161 -0.00007 0.00000 -0.00057 -0.00058 1.98103 A42 1.90416 0.00003 0.00000 0.00055 0.00055 1.90471 A43 1.92078 0.00000 0.00000 0.00027 0.00028 1.92106 A44 1.87362 0.00001 0.00000 -0.00080 -0.00080 1.87282 A45 1.92274 0.00005 0.00000 0.00131 0.00130 1.92404 A46 1.85603 -0.00002 0.00000 -0.00081 -0.00082 1.85521 A47 1.86609 -0.00005 0.00000 -0.00515 -0.00517 1.86092 A48 1.95767 0.00002 0.00000 -0.00915 -0.00913 1.94854 A49 2.06170 0.00003 0.00000 -0.00004 -0.00004 2.06166 A50 2.10764 -0.00002 0.00000 -0.00007 -0.00007 2.10758 A51 2.10136 -0.00001 0.00000 -0.00001 -0.00001 2.10135 A52 2.06129 -0.00004 0.00000 -0.00004 -0.00005 2.06125 A53 2.10770 0.00007 0.00000 0.00041 0.00041 2.10811 A54 2.10169 -0.00003 0.00000 -0.00040 -0.00040 2.10128 D1 -0.01043 -0.00001 0.00000 0.00221 0.00222 -0.00822 D2 1.93816 -0.00001 0.00000 0.00432 0.00432 1.94248 D3 -2.68690 0.00002 0.00000 0.00718 0.00718 -2.67972 D4 3.12588 0.00002 0.00000 0.00541 0.00541 3.13130 D5 -1.20871 0.00003 0.00000 0.00752 0.00752 -1.20119 D6 0.44942 0.00006 0.00000 0.01037 0.01037 0.45979 D7 -1.55863 0.00001 0.00000 -0.00792 -0.00792 -1.56655 D8 2.04809 0.00004 0.00000 -0.00296 -0.00296 2.04513 D9 0.01651 0.00001 0.00000 -0.00175 -0.00175 0.01475 D10 -3.12092 -0.00002 0.00000 -0.00428 -0.00428 -3.12520 D11 0.06818 -0.00003 0.00000 0.00982 0.00980 0.07798 D12 2.42188 0.00001 0.00000 0.00952 0.00954 2.43142 D13 0.00043 0.00000 0.00000 -0.00174 -0.00175 -0.00132 D14 1.85539 -0.00003 0.00000 -0.00418 -0.00419 1.85120 D15 -2.63391 -0.00005 0.00000 -0.00486 -0.00487 -2.63878 D16 -1.85156 0.00008 0.00000 -0.00517 -0.00517 -1.85673 D17 0.00340 0.00004 0.00000 -0.00761 -0.00761 -0.00421 D18 1.79729 0.00002 0.00000 -0.00829 -0.00829 1.78900 D19 2.64359 -0.00002 0.00000 -0.00697 -0.00696 2.63663 D20 -1.78463 -0.00005 0.00000 -0.00940 -0.00940 -1.79403 D21 0.00926 -0.00007 0.00000 -0.01008 -0.01008 -0.00083 D22 -0.87406 0.00004 0.00000 0.00529 0.00530 -0.86876 D23 -2.98187 0.00004 0.00000 0.00585 0.00585 -2.97602 D24 1.18500 0.00002 0.00000 0.00556 0.00557 1.19057 D25 1.06888 0.00002 0.00000 0.00609 0.00609 1.07497 D26 -1.03893 0.00002 0.00000 0.00664 0.00664 -1.03228 D27 3.12794 0.00000 0.00000 0.00636 0.00636 3.13430 D28 -2.98305 0.00001 0.00000 0.00563 0.00563 -2.97742 D29 1.19233 0.00002 0.00000 0.00618 0.00619 1.19851 D30 -0.92399 -0.00001 0.00000 0.00590 0.00590 -0.91809 D31 0.00971 0.00000 0.00000 0.00074 0.00074 0.01045 D32 -3.13080 0.00003 0.00000 0.00089 0.00089 -3.12991 D33 -1.94010 -0.00002 0.00000 0.00226 0.00227 -1.93782 D34 1.20258 0.00001 0.00000 0.00241 0.00242 1.20500 D35 2.67827 0.00005 0.00000 0.00338 0.00339 2.68166 D36 -0.46223 0.00007 0.00000 0.00354 0.00354 -0.45869 D37 -1.07578 0.00002 0.00000 0.00702 0.00702 -1.06875 D38 1.03217 0.00007 0.00000 0.00755 0.00755 1.03972 D39 -3.13503 0.00002 0.00000 0.00708 0.00708 -3.12794 D40 0.86758 -0.00001 0.00000 0.00633 0.00633 0.87392 D41 2.97553 0.00004 0.00000 0.00686 0.00686 2.98239 D42 -1.19166 -0.00001 0.00000 0.00639 0.00639 -1.18527 D43 2.97549 0.00002 0.00000 0.00708 0.00708 2.98257 D44 -1.19975 0.00007 0.00000 0.00761 0.00761 -1.19215 D45 0.91624 0.00003 0.00000 0.00714 0.00714 0.92338 D46 -0.01624 -0.00001 0.00000 0.00066 0.00066 -0.01558 D47 1.08412 0.00000 0.00000 -0.00540 -0.00541 1.07871 D48 3.12449 -0.00003 0.00000 0.00054 0.00055 3.12504 D49 -2.05833 -0.00002 0.00000 -0.00553 -0.00553 -2.06386 D50 -0.32548 0.00007 0.00000 0.00575 0.00575 -0.31973 D51 1.15419 -0.00005 0.00000 0.00226 0.00226 1.15645 D52 -0.57388 -0.00002 0.00000 0.00462 0.00462 -0.56926 D53 2.95753 -0.00002 0.00000 0.00329 0.00329 2.96082 D54 -3.02188 -0.00007 0.00000 0.00183 0.00183 -3.02005 D55 1.53324 -0.00004 0.00000 0.00419 0.00419 1.53743 D56 -1.21853 -0.00004 0.00000 0.00286 0.00286 -1.21568 D57 -1.00978 -0.00002 0.00000 0.00252 0.00252 -1.00726 D58 -2.73784 0.00002 0.00000 0.00488 0.00488 -2.73296 D59 0.79357 0.00001 0.00000 0.00355 0.00355 0.79712 D60 -0.00024 0.00002 0.00000 -0.00631 -0.00631 -0.00654 D61 2.08848 0.00000 0.00000 -0.00731 -0.00730 2.08118 D62 -2.16453 0.00000 0.00000 -0.00781 -0.00781 -2.17234 D63 -2.08897 0.00001 0.00000 -0.00629 -0.00629 -2.09527 D64 -0.00026 -0.00001 0.00000 -0.00729 -0.00729 -0.00754 D65 2.02992 -0.00001 0.00000 -0.00780 -0.00779 2.02212 D66 2.16598 0.00002 0.00000 -0.00659 -0.00659 2.15939 D67 -2.02849 0.00000 0.00000 -0.00758 -0.00758 -2.03607 D68 0.00168 0.00000 0.00000 -0.00809 -0.00809 -0.00640 D69 -1.19533 -0.00002 0.00000 -0.00096 -0.00095 -1.19629 D70 1.77778 -0.00001 0.00000 -0.00171 -0.00171 1.77607 D71 0.60053 -0.00005 0.00000 -0.00130 -0.00130 0.59923 D72 -2.70954 -0.00004 0.00000 -0.00205 -0.00205 -2.71160 D73 -2.94889 -0.00003 0.00000 0.00003 0.00003 -2.94886 D74 0.02422 -0.00002 0.00000 -0.00072 -0.00072 0.02350 D75 -1.15130 0.00003 0.00000 0.00373 0.00373 -1.14757 D76 3.02586 0.00003 0.00000 0.00394 0.00394 3.02981 D77 1.01193 0.00002 0.00000 0.00467 0.00468 1.01661 D78 0.57415 -0.00008 0.00000 0.00478 0.00477 0.57893 D79 -1.53187 -0.00008 0.00000 0.00499 0.00499 -1.52688 D80 2.73738 -0.00009 0.00000 0.00572 0.00572 2.74311 D81 -2.95260 -0.00006 0.00000 0.00134 0.00135 -2.95126 D82 1.22456 -0.00006 0.00000 0.00156 0.00156 1.22612 D83 -0.78937 -0.00007 0.00000 0.00229 0.00229 -0.78708 D84 1.19582 -0.00001 0.00000 0.00008 0.00007 1.19589 D85 -1.77721 0.00001 0.00000 0.00039 0.00039 -1.77682 D86 -0.59917 0.00001 0.00000 -0.00147 -0.00147 -0.60064 D87 2.71099 0.00003 0.00000 -0.00115 -0.00115 2.70984 D88 2.94558 0.00001 0.00000 0.00222 0.00222 2.94780 D89 -0.02745 0.00002 0.00000 0.00254 0.00254 -0.02491 D90 1.45708 0.00000 0.00000 -0.00578 -0.00578 1.45130 D91 0.89446 0.00000 0.00000 -0.00127 -0.00127 0.89319 D92 -0.74098 0.00005 0.00000 -0.00617 -0.00617 -0.74714 D93 -1.30359 0.00006 0.00000 -0.00167 -0.00167 -1.30526 D94 -2.76598 0.00003 0.00000 -0.00544 -0.00543 -2.77141 D95 2.95459 0.00003 0.00000 -0.00093 -0.00093 2.95366 D96 -0.00095 0.00002 0.00000 -0.00036 -0.00036 -0.00131 D97 2.97269 0.00001 0.00000 -0.00060 -0.00060 2.97209 D98 -2.97468 0.00001 0.00000 0.00039 0.00039 -2.97429 D99 -0.00105 0.00000 0.00000 0.00016 0.00016 -0.00089 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.024836 0.001800 NO RMS Displacement 0.005111 0.001200 NO Predicted change in Energy=-4.674100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984434 5.364394 0.466572 2 6 0 -2.999515 3.937069 0.888778 3 6 0 -4.243957 3.404326 0.494559 4 6 0 -4.996958 4.503413 -0.169005 5 8 0 -4.200846 5.666665 -0.178516 6 8 0 -6.101197 4.604643 -0.678958 7 8 0 -2.183324 6.280661 0.558180 8 6 0 -3.336426 3.127343 -2.174579 9 6 0 -3.887479 2.124020 -1.220809 10 6 0 -1.493896 3.141756 -0.457168 11 6 0 -1.990194 3.695095 -1.748335 12 1 0 -3.222685 2.615615 -3.171309 13 1 0 -4.073652 3.961265 -2.331387 14 1 0 -1.221409 3.451940 -2.534591 15 1 0 -2.043761 4.816547 -1.695787 16 6 0 -3.019606 1.297732 -0.508330 17 6 0 -1.786621 1.821998 -0.113999 18 1 0 -0.622803 3.654379 -0.017328 19 1 0 -4.932582 1.819563 -1.393906 20 1 0 -1.141931 1.265008 0.580996 21 1 0 -3.356803 0.322765 -0.128175 22 1 0 -2.400031 3.605439 1.739925 23 1 0 -4.777115 2.587235 0.986307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488537 0.000000 3 C 2.330032 1.409915 0.000000 4 C 2.279363 2.330113 1.488395 0.000000 5 O 1.409668 2.360892 2.360734 1.409623 0.000000 6 O 3.406416 3.538909 2.503446 1.220510 2.233756 7 O 1.220539 2.503574 3.538864 3.406456 2.233855 8 C 3.479077 3.186427 2.832777 2.945040 3.343598 9 C 3.763345 2.919929 2.169965 2.828206 3.706063 10 C 2.831099 2.170479 2.921911 3.769428 3.712195 11 C 2.946335 2.834016 3.192894 3.491174 3.352373 12 H 4.565822 4.275552 3.886341 3.965559 4.384349 13 H 3.314172 3.394674 2.885334 2.412947 2.749439 14 H 3.971489 3.887990 4.279465 4.577813 4.396948 15 H 2.420909 2.892563 3.410696 3.339235 2.770889 16 C 4.182035 2.986371 2.634874 3.781726 4.537805 17 C 3.784229 2.636323 2.985398 4.183213 4.540276 18 H 2.955607 2.559238 3.665694 4.458374 4.108244 19 H 4.452245 3.664864 2.559683 2.950861 4.100342 20 H 4.495874 3.268832 3.769180 5.090285 5.413723 21 H 5.090227 3.771610 3.266628 4.491057 5.410380 22 H 2.248751 1.092617 2.234155 3.345803 3.342455 23 H 3.346109 2.234150 1.092571 2.248292 3.342422 6 7 8 9 10 6 O 0.000000 7 O 4.437260 0.000000 8 C 3.473220 4.329091 0.000000 9 C 3.368626 4.831833 1.489963 0.000000 10 C 4.839055 3.370306 2.518854 2.710751 0.000000 11 C 4.344099 3.470225 1.521962 2.519176 1.489835 12 H 4.295798 5.331221 1.126176 2.118505 3.260690 13 H 2.693584 4.159631 1.124063 2.154881 3.292329 14 H 5.346442 4.300253 2.169855 3.255353 2.118054 15 H 4.188273 2.691370 2.180284 3.297666 2.154403 16 C 4.523381 5.163951 2.494842 1.394124 2.393916 17 C 5.165061 4.526463 2.889950 2.393711 1.394709 18 H 5.599425 3.108664 3.506459 3.801115 1.102291 19 H 3.103785 5.591999 2.206230 1.102224 3.801346 20 H 6.110234 5.122674 3.984632 3.394471 2.173441 21 H 5.115617 6.111028 3.471864 2.172553 3.394904 22 H 4.532994 2.932626 4.053240 3.629470 2.421425 23 H 2.931933 4.533480 3.515466 2.424331 3.629138 11 12 13 14 15 11 C 0.000000 12 H 2.170061 0.000000 13 H 2.179815 1.800108 0.000000 14 H 1.126212 2.260521 2.904479 0.000000 15 H 1.123960 2.900194 2.292586 1.800558 0.000000 16 C 2.888711 2.978173 3.395432 3.461194 3.839843 17 C 2.494191 3.469763 3.837158 2.972447 3.396395 18 H 2.206310 4.217347 4.166222 2.595366 2.487365 19 H 3.507262 2.591642 2.490687 4.211725 4.173528 20 H 3.471405 4.498163 4.934244 3.807344 4.313985 21 H 3.983108 3.812587 4.313549 4.488038 4.937162 22 H 3.513398 5.077079 4.416242 4.436688 3.660304 23 H 4.058639 4.438787 3.659222 5.078138 4.431104 16 17 18 19 20 16 C 0.000000 17 C 1.396641 0.000000 18 H 3.396989 2.172887 0.000000 19 H 2.171642 3.396356 4.882183 0.000000 20 H 2.171028 1.099491 2.517256 4.310081 0.000000 21 H 1.099445 2.171031 4.311229 2.515066 2.509264 22 H 3.280858 2.644610 2.499774 4.407274 2.898887 23 H 2.643027 3.277090 4.405041 2.505774 3.889361 21 22 23 21 H 0.000000 22 H 3.896301 0.000000 23 H 2.896063 2.693550 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422383 -1.141878 -0.239671 2 6 0 -0.290066 -0.703208 -1.100583 3 6 0 -0.293574 0.706701 -1.098505 4 6 0 -1.429001 1.137475 -0.237948 5 8 0 -2.078873 -0.004457 0.272635 6 8 0 -1.892339 2.214805 0.100166 7 8 0 -1.879334 -2.222434 0.096940 8 6 0 0.960148 0.756020 1.441254 9 6 0 1.365197 1.357759 0.139779 10 6 0 1.376730 -1.352944 0.128487 11 6 0 0.971409 -0.765892 1.436422 12 1 0 1.681376 1.128322 2.221955 13 1 0 -0.054446 1.132494 1.745202 14 1 0 1.704064 -1.132050 2.209403 15 1 0 -0.035158 -1.160011 1.744285 16 6 0 2.304527 0.708261 -0.659841 17 6 0 2.310240 -0.688352 -0.666553 18 1 0 1.220833 -2.438713 0.019643 19 1 0 1.202446 2.443390 0.040710 20 1 0 2.920995 -1.238647 -1.396646 21 1 0 2.911331 1.270566 -1.383984 22 1 0 0.069819 -1.342926 -1.909939 23 1 0 0.063755 1.350614 -1.905601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203386 0.8805326 0.6752320 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5422876896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002445 -0.000123 -0.001832 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504175728836E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090623 -0.000132407 -0.000004972 2 6 0.000201786 0.000243871 -0.000015823 3 6 -0.000234640 0.000079934 -0.000082153 4 6 0.000061625 -0.000089031 -0.000091223 5 8 0.000112226 -0.000191897 0.000112397 6 8 -0.000093882 -0.000018765 0.000042005 7 8 -0.000006561 -0.000021757 0.000045778 8 6 -0.000094273 -0.000106392 -0.000020445 9 6 -0.000232107 0.000321849 -0.000228149 10 6 -0.000119684 -0.000182428 0.000064882 11 6 0.000109017 -0.000054299 0.000097065 12 1 0.000004548 -0.000033837 0.000025008 13 1 -0.000002867 -0.000036986 0.000015168 14 1 0.000023886 0.000036629 0.000021162 15 1 -0.000071661 0.000007757 0.000022586 16 6 0.000167191 -0.000146036 0.000104162 17 6 0.000164528 0.000340178 -0.000023070 18 1 -0.000002574 -0.000087540 -0.000053741 19 1 -0.000044190 0.000025179 -0.000045386 20 1 0.000005201 0.000039465 -0.000008002 21 1 -0.000000859 -0.000046932 0.000023746 22 1 -0.000025608 0.000070471 0.000016232 23 1 -0.000011727 -0.000017026 -0.000017226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340178 RMS 0.000110164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322929 RMS 0.000054930 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 25 26 27 28 29 30 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 --- -0.05933 0.00074 0.00334 0.00774 0.00921 Eigenvalues --- 0.01233 0.01815 0.01844 0.02073 0.02132 Eigenvalues --- 0.02310 0.02829 0.02924 0.03233 0.03655 Eigenvalues --- 0.03864 0.04085 0.04470 0.04938 0.05219 Eigenvalues --- 0.05359 0.06460 0.06733 0.07039 0.07254 Eigenvalues --- 0.07577 0.07880 0.08656 0.08966 0.09966 Eigenvalues --- 0.10441 0.11352 0.12449 0.13770 0.15664 Eigenvalues --- 0.15863 0.17092 0.18379 0.19826 0.24416 Eigenvalues --- 0.25021 0.27301 0.27388 0.29432 0.31201 Eigenvalues --- 0.31319 0.31385 0.31484 0.32625 0.32653 Eigenvalues --- 0.32704 0.33052 0.33096 0.34068 0.34154 Eigenvalues --- 0.34835 0.37557 0.39076 0.43573 0.53482 Eigenvalues --- 0.59593 0.96374 1.013151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D78 D19 1 0.52313 0.51489 -0.15904 -0.14631 0.14077 R5 D86 D36 D80 D71 1 -0.13880 0.13810 0.13357 -0.13291 -0.13021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00202 -0.00108 -0.00005 -0.05933 2 R2 -0.02527 -0.01092 -0.00003 0.00074 3 R3 0.00051 -0.00685 -0.00001 0.00334 4 R4 0.19981 0.07757 0.00003 0.00774 5 R5 0.06256 -0.13880 -0.00002 0.00921 6 R6 -0.28384 0.52313 0.00001 0.01233 7 R7 0.01157 -0.01012 0.00006 0.01815 8 R8 0.00548 0.00337 0.00002 0.01844 9 R9 -0.35756 0.51489 -0.00002 0.02073 10 R10 0.01161 -0.00784 0.00002 0.02132 11 R11 -0.00648 -0.00678 0.00000 0.02310 12 R12 0.00051 -0.00762 0.00001 0.02829 13 R13 0.33839 0.03545 -0.00003 0.02924 14 R14 0.02535 -0.01132 0.00001 0.03233 15 R15 0.00503 -0.01596 0.00001 0.03655 16 R16 -0.00273 0.00016 0.00000 0.03864 17 R17 -0.00122 -0.00209 -0.00001 0.04085 18 R18 0.05613 -0.11175 -0.00002 0.04470 19 R19 0.00663 -0.00318 0.00000 0.04938 20 R20 0.01520 -0.01940 -0.00001 0.05219 21 R21 0.05141 -0.11773 0.00002 0.05359 22 R22 0.00661 -0.00404 -0.00003 0.06460 23 R23 -0.00224 -0.00306 0.00004 0.06733 24 R24 0.00713 0.00314 0.00002 0.07039 25 R25 -0.02915 0.08385 0.00000 0.07254 26 R26 -0.00255 -0.00177 -0.00002 0.07577 27 R27 -0.00255 -0.00005 0.00001 0.07880 28 A1 0.00992 -0.01070 -0.00001 0.08656 29 A2 0.00109 0.00795 0.00001 0.08966 30 A3 -0.05615 0.03803 -0.00001 0.09966 31 A4 -0.01101 0.00274 -0.00009 0.10441 32 A5 -0.00139 -0.02182 0.00003 0.11352 33 A6 -0.01645 0.02216 0.00003 0.12449 34 A7 0.06767 -0.05308 -0.00006 0.13770 35 A8 -0.01908 0.01506 0.00004 0.15664 36 A9 0.02013 -0.02725 -0.00001 0.15863 37 A10 -0.04948 0.03600 0.00005 0.17092 38 A11 0.07864 -0.06340 -0.00001 0.18379 39 A12 -0.00755 0.01443 0.00012 0.19826 40 A13 -0.00290 -0.00005 0.00012 0.24416 41 A14 -0.04955 0.03238 0.00006 0.25021 42 A15 0.06675 -0.05174 0.00010 0.27301 43 A16 -0.02779 0.02449 0.00007 0.27388 44 A17 0.09929 -0.08488 -0.00001 0.29432 45 A18 -0.00226 -0.00905 0.00012 0.31201 46 A19 -0.00015 0.00569 0.00004 0.31319 47 A20 0.00241 0.00336 -0.00003 0.31385 48 A21 0.01648 -0.01618 0.00002 0.31484 49 A22 -0.01847 -0.01584 0.00001 0.32625 50 A23 -0.01295 0.01693 0.00002 0.32653 51 A24 0.00593 0.00011 0.00006 0.32704 52 A25 -0.00293 -0.00038 -0.00001 0.33052 53 A26 0.00196 -0.01073 0.00006 0.33096 54 A27 0.00479 -0.00409 -0.00001 0.34068 55 A28 0.00441 -0.00320 0.00003 0.34154 56 A29 0.04517 -0.05056 0.00018 0.34835 57 A30 0.08910 -0.05986 0.00009 0.37557 58 A31 0.01359 -0.02034 0.00060 0.39076 59 A32 -0.04390 0.03164 0.00019 0.43573 60 A33 -0.00313 0.00347 0.00002 0.53482 61 A34 -0.01174 0.01669 0.00001 0.59593 62 A35 0.04512 -0.05539 0.00006 0.96374 63 A36 0.06776 -0.05416 0.00003 1.01315 64 A37 0.04353 -0.03934 0.000001000.00000 65 A38 -0.04271 0.03707 0.000001000.00000 66 A39 -0.00615 0.01332 0.000001000.00000 67 A40 -0.01304 0.00824 0.000001000.00000 68 A41 -0.01946 0.01945 0.000001000.00000 69 A42 0.00436 -0.01796 0.000001000.00000 70 A43 0.01406 -0.01117 0.000001000.00000 71 A44 0.00389 -0.01658 0.000001000.00000 72 A45 -0.00126 0.01778 0.000001000.00000 73 A46 -0.00064 0.00715 0.000001000.00000 74 A47 -0.08858 0.06571 0.000001000.00000 75 A48 -0.10272 0.06748 0.000001000.00000 76 A49 -0.01575 0.01498 0.000001000.00000 77 A50 -0.00652 0.01197 0.000001000.00000 78 A51 0.02545 -0.02436 0.000001000.00000 79 A52 -0.02025 0.02364 0.000001000.00000 80 A53 -0.00421 0.00686 0.000001000.00000 81 A54 0.02779 -0.02781 0.000001000.00000 82 D1 0.00541 0.03160 0.000001000.00000 83 D2 0.04917 -0.01237 0.000001000.00000 84 D3 0.17873 -0.11600 0.000001000.00000 85 D4 0.00093 0.02320 0.000001000.00000 86 D5 0.04469 -0.02077 0.000001000.00000 87 D6 0.17425 -0.12440 0.000001000.00000 88 D7 -0.05686 0.03070 0.000001000.00000 89 D8 0.11646 -0.11690 0.000001000.00000 90 D9 -0.00784 -0.04122 0.000001000.00000 91 D10 -0.00432 -0.03460 0.000001000.00000 92 D11 0.06200 -0.03555 0.000001000.00000 93 D12 0.06222 -0.02789 0.000001000.00000 94 D13 -0.00072 -0.00979 0.000001000.00000 95 D14 0.07004 -0.06203 0.000001000.00000 96 D15 0.17544 -0.15904 0.000001000.00000 97 D16 -0.07829 0.05189 0.000001000.00000 98 D17 -0.00753 -0.00035 0.000001000.00000 99 D18 0.09787 -0.09736 0.000001000.00000 100 D19 -0.17508 0.14077 0.000001000.00000 101 D20 -0.10432 0.08853 0.000001000.00000 102 D21 0.00108 -0.00848 0.000001000.00000 103 D22 -0.01874 0.01912 0.000001000.00000 104 D23 0.00236 0.00231 0.000001000.00000 105 D24 -0.00274 0.00923 0.000001000.00000 106 D25 -0.00313 0.01347 0.000001000.00000 107 D26 0.01798 -0.00334 0.000001000.00000 108 D27 0.01288 0.00358 0.000001000.00000 109 D28 -0.02075 0.02093 0.000001000.00000 110 D29 0.00035 0.00413 0.000001000.00000 111 D30 -0.00475 0.01105 0.000001000.00000 112 D31 -0.00429 -0.01505 0.000001000.00000 113 D32 -0.00135 -0.00863 0.000001000.00000 114 D33 -0.02525 0.00110 0.000001000.00000 115 D34 -0.02231 0.00753 0.000001000.00000 116 D35 -0.17664 0.12714 0.000001000.00000 117 D36 -0.17370 0.13357 0.000001000.00000 118 D37 0.00826 -0.00411 0.000001000.00000 119 D38 -0.00928 0.00667 0.000001000.00000 120 D39 -0.00298 0.00987 0.000001000.00000 121 D40 0.02598 -0.00919 0.000001000.00000 122 D41 0.00844 0.00159 0.000001000.00000 123 D42 0.01474 0.00479 0.000001000.00000 124 D43 0.02318 -0.00555 0.000001000.00000 125 D44 0.00564 0.00523 0.000001000.00000 126 D45 0.01194 0.00843 0.000001000.00000 127 D46 0.00747 0.03511 0.000001000.00000 128 D47 -0.03247 0.04880 0.000001000.00000 129 D48 0.00515 0.03004 0.000001000.00000 130 D49 -0.03479 0.04373 0.000001000.00000 131 D50 -0.05141 0.02309 0.000001000.00000 132 D51 0.01511 0.01752 0.000001000.00000 133 D52 -0.10591 0.11050 0.000001000.00000 134 D53 0.05416 -0.03209 0.000001000.00000 135 D54 0.01363 0.01464 0.000001000.00000 136 D55 -0.10740 0.10762 0.000001000.00000 137 D56 0.05268 -0.03497 0.000001000.00000 138 D57 0.02064 0.01071 0.000001000.00000 139 D58 -0.10039 0.10369 0.000001000.00000 140 D59 0.05969 -0.03891 0.000001000.00000 141 D60 -0.04079 0.02272 0.000001000.00000 142 D61 -0.04540 0.00175 0.000001000.00000 143 D62 -0.03567 -0.00635 0.000001000.00000 144 D63 -0.04129 0.01911 0.000001000.00000 145 D64 -0.04590 -0.00186 0.000001000.00000 146 D65 -0.03618 -0.00996 0.000001000.00000 147 D66 -0.05046 0.03149 0.000001000.00000 148 D67 -0.05506 0.01052 0.000001000.00000 149 D68 -0.04534 0.00242 0.000001000.00000 150 D69 0.04291 -0.04124 0.000001000.00000 151 D70 0.06654 -0.02636 0.000001000.00000 152 D71 0.14084 -0.13021 0.000001000.00000 153 D72 0.16448 -0.11534 0.000001000.00000 154 D73 -0.02520 0.01626 0.000001000.00000 155 D74 -0.00157 0.03114 0.000001000.00000 156 D75 0.07268 -0.05874 0.000001000.00000 157 D76 0.07659 -0.03683 0.000001000.00000 158 D77 0.07584 -0.04534 0.000001000.00000 159 D78 0.16862 -0.14631 0.000001000.00000 160 D79 0.17253 -0.12440 0.000001000.00000 161 D80 0.17179 -0.13291 0.000001000.00000 162 D81 0.00011 0.01245 0.000001000.00000 163 D82 0.00402 0.03436 0.000001000.00000 164 D83 0.00328 0.02585 0.000001000.00000 165 D84 -0.06079 0.04803 0.000001000.00000 166 D85 -0.08574 0.03275 0.000001000.00000 167 D86 -0.14598 0.13810 0.000001000.00000 168 D87 -0.17092 0.12282 0.000001000.00000 169 D88 0.02935 -0.02968 0.000001000.00000 170 D89 0.00441 -0.04496 0.000001000.00000 171 D90 -0.03542 -0.00023 0.000001000.00000 172 D91 0.02719 -0.00609 0.000001000.00000 173 D92 -0.01962 -0.02997 0.000001000.00000 174 D93 0.04299 -0.03583 0.000001000.00000 175 D94 -0.02322 -0.02335 0.000001000.00000 176 D95 0.03939 -0.02922 0.000001000.00000 177 D96 -0.01396 0.00205 0.000001000.00000 178 D97 0.00769 0.02072 0.000001000.00000 179 D98 -0.03431 -0.01642 0.000001000.00000 180 D99 -0.01266 0.00226 0.000001000.00000 RFO step: Lambda0=4.073145422D-08 Lambda=-3.48025508D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324860 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81293 -0.00025 0.00000 -0.00038 -0.00038 2.81255 R2 2.66389 -0.00002 0.00000 -0.00013 -0.00014 2.66375 R3 2.30648 -0.00002 0.00000 -0.00002 -0.00002 2.30646 R4 4.57485 -0.00002 0.00000 -0.00840 -0.00840 4.56646 R5 2.66435 0.00022 0.00000 0.00031 0.00031 2.66466 R6 4.10161 -0.00001 0.00000 -0.00034 -0.00034 4.10127 R7 2.06475 -0.00002 0.00000 -0.00002 -0.00002 2.06473 R8 2.81266 -0.00019 0.00000 -0.00026 -0.00026 2.81240 R9 4.10064 -0.00003 0.00000 0.00095 0.00095 4.10159 R10 2.06466 0.00001 0.00000 0.00002 0.00002 2.06468 R11 2.66380 -0.00001 0.00000 0.00009 0.00008 2.66389 R12 2.30643 0.00007 0.00000 0.00007 0.00007 2.30650 R13 5.23622 -0.00003 0.00000 -0.01979 -0.01979 5.21643 R14 2.81562 -0.00016 0.00000 -0.00033 -0.00033 2.81529 R15 2.87609 0.00013 0.00000 0.00023 0.00023 2.87632 R16 2.12816 -0.00001 0.00000 0.00003 0.00003 2.12820 R17 2.12417 -0.00003 0.00000 -0.00009 -0.00009 2.12409 R18 2.63451 0.00030 0.00000 0.00031 0.00031 2.63483 R19 2.08290 0.00004 0.00000 0.00003 0.00003 2.08293 R20 2.81538 -0.00007 0.00000 -0.00003 -0.00003 2.81535 R21 2.63562 -0.00032 0.00000 -0.00057 -0.00057 2.63505 R22 2.08303 -0.00006 0.00000 -0.00006 -0.00006 2.08297 R23 2.12823 -0.00001 0.00000 -0.00009 -0.00009 2.12814 R24 2.12398 -0.00002 0.00000 0.00002 0.00003 2.12401 R25 2.63927 0.00010 0.00000 0.00023 0.00023 2.63950 R26 2.07765 0.00005 0.00000 0.00007 0.00007 2.07772 R27 2.07774 -0.00002 0.00000 -0.00002 -0.00002 2.07772 A1 1.90357 -0.00005 0.00000 -0.00022 -0.00022 1.90335 A2 2.35350 -0.00001 0.00000 -0.00003 -0.00003 2.35346 A3 1.61110 0.00001 0.00000 -0.00057 -0.00058 1.61052 A4 2.02612 0.00006 0.00000 0.00025 0.00025 2.02637 A5 1.55268 0.00001 0.00000 0.00518 0.00519 1.55787 A6 1.86706 0.00000 0.00000 0.00016 0.00016 1.86722 A7 1.74004 0.00002 0.00000 -0.00064 -0.00064 1.73940 A8 2.10184 -0.00003 0.00000 -0.00033 -0.00033 2.10151 A9 1.87594 -0.00002 0.00000 -0.00066 -0.00066 1.87527 A10 2.19864 0.00003 0.00000 0.00010 0.00010 2.19874 A11 1.56205 0.00001 0.00000 0.00124 0.00124 1.56329 A12 1.86729 0.00002 0.00000 -0.00003 -0.00003 1.86726 A13 1.87441 0.00000 0.00000 0.00066 0.00065 1.87506 A14 2.19870 0.00000 0.00000 0.00009 0.00009 2.19879 A15 1.73794 -0.00002 0.00000 0.00087 0.00087 1.73882 A16 2.10137 -0.00002 0.00000 -0.00009 -0.00009 2.10128 A17 1.56551 0.00002 0.00000 -0.00128 -0.00128 1.56423 A18 1.90356 -0.00009 0.00000 -0.00020 -0.00021 1.90335 A19 2.35356 -0.00001 0.00000 0.00003 0.00003 2.35359 A20 2.02606 0.00010 0.00000 0.00017 0.00017 2.02624 A21 1.88316 0.00012 0.00000 0.00031 0.00032 1.88347 A22 1.76214 0.00005 0.00000 -0.00286 -0.00288 1.75926 A23 1.98129 -0.00002 0.00000 -0.00009 -0.00009 1.98120 A24 1.87331 0.00000 0.00000 -0.00029 -0.00029 1.87302 A25 1.92443 -0.00003 0.00000 -0.00009 -0.00009 1.92434 A26 1.90503 0.00000 0.00000 0.00008 0.00008 1.90510 A27 1.92032 0.00003 0.00000 0.00009 0.00009 1.92041 A28 1.85447 0.00001 0.00000 0.00033 0.00033 1.85480 A29 1.74109 0.00005 0.00000 0.00011 0.00011 1.74120 A30 1.61878 -0.00005 0.00000 0.00018 0.00018 1.61896 A31 1.70253 0.00000 0.00000 0.00002 0.00002 1.70255 A32 2.08981 -0.00007 0.00000 -0.00060 -0.00060 2.08920 A33 2.02211 0.00000 0.00000 0.00009 0.00009 2.02221 A34 2.10227 0.00007 0.00000 0.00039 0.00039 2.10266 A35 1.74188 0.00000 0.00000 -0.00057 -0.00058 1.74130 A36 1.61938 0.00002 0.00000 -0.00021 -0.00021 1.61917 A37 1.70151 0.00001 0.00000 0.00045 0.00045 1.70196 A38 2.08837 0.00002 0.00000 0.00064 0.00064 2.08901 A39 2.02233 0.00001 0.00000 -0.00015 -0.00015 2.02217 A40 2.10336 -0.00004 0.00000 -0.00035 -0.00035 2.10301 A41 1.98103 0.00005 0.00000 0.00024 0.00023 1.98127 A42 1.90471 0.00000 0.00000 0.00026 0.00025 1.90497 A43 1.92106 -0.00001 0.00000 -0.00062 -0.00061 1.92045 A44 1.87282 -0.00002 0.00000 0.00042 0.00042 1.87325 A45 1.92404 -0.00004 0.00000 -0.00032 -0.00033 1.92371 A46 1.85521 0.00001 0.00000 0.00006 0.00005 1.85527 A47 1.86092 0.00000 0.00000 0.00430 0.00429 1.86521 A48 1.94854 -0.00003 0.00000 0.00720 0.00721 1.95575 A49 2.06166 -0.00004 0.00000 -0.00002 -0.00002 2.06163 A50 2.10758 0.00004 0.00000 0.00015 0.00015 2.10773 A51 2.10135 0.00001 0.00000 -0.00010 -0.00009 2.10126 A52 2.06125 0.00006 0.00000 0.00016 0.00016 2.06141 A53 2.10811 -0.00006 0.00000 -0.00023 -0.00023 2.10788 A54 2.10128 0.00001 0.00000 0.00006 0.00006 2.10134 D1 -0.00822 0.00001 0.00000 -0.00107 -0.00106 -0.00928 D2 1.94248 0.00000 0.00000 -0.00199 -0.00199 1.94049 D3 -2.67972 0.00001 0.00000 -0.00099 -0.00099 -2.68071 D4 3.13130 -0.00001 0.00000 -0.00193 -0.00193 3.12937 D5 -1.20119 -0.00003 0.00000 -0.00285 -0.00285 -1.20405 D6 0.45979 -0.00001 0.00000 -0.00185 -0.00185 0.45794 D7 -1.56655 0.00001 0.00000 0.00482 0.00482 -1.56173 D8 2.04513 0.00001 0.00000 0.00490 0.00490 2.05002 D9 0.01475 -0.00001 0.00000 -0.00015 -0.00015 0.01460 D10 -3.12520 0.00000 0.00000 0.00053 0.00053 -3.12467 D11 0.07798 0.00001 0.00000 -0.00713 -0.00714 0.07084 D12 2.43142 0.00000 0.00000 -0.00697 -0.00697 2.42445 D13 -0.00132 0.00000 0.00000 0.00177 0.00177 0.00046 D14 1.85120 -0.00002 0.00000 0.00301 0.00301 1.85421 D15 -2.63878 0.00000 0.00000 0.00189 0.00189 -2.63689 D16 -1.85673 -0.00002 0.00000 0.00270 0.00270 -1.85403 D17 -0.00421 -0.00004 0.00000 0.00394 0.00394 -0.00027 D18 1.78900 -0.00001 0.00000 0.00282 0.00282 1.79181 D19 2.63663 -0.00002 0.00000 0.00154 0.00155 2.63818 D20 -1.79403 -0.00004 0.00000 0.00278 0.00278 -1.79125 D21 -0.00083 -0.00002 0.00000 0.00166 0.00166 0.00083 D22 -0.86876 -0.00002 0.00000 -0.00262 -0.00261 -0.87137 D23 -2.97602 -0.00005 0.00000 -0.00313 -0.00313 -2.97914 D24 1.19057 -0.00001 0.00000 -0.00280 -0.00279 1.18777 D25 1.07497 -0.00002 0.00000 -0.00291 -0.00290 1.07207 D26 -1.03228 -0.00004 0.00000 -0.00342 -0.00342 -1.03570 D27 3.13430 -0.00001 0.00000 -0.00308 -0.00308 3.13122 D28 -2.97742 0.00001 0.00000 -0.00246 -0.00246 -2.97988 D29 1.19851 -0.00002 0.00000 -0.00298 -0.00298 1.19554 D30 -0.91809 0.00002 0.00000 -0.00264 -0.00264 -0.92073 D31 0.01045 -0.00001 0.00000 -0.00194 -0.00194 0.00851 D32 -3.12991 0.00003 0.00000 -0.00110 -0.00111 -3.13102 D33 -1.93782 0.00000 0.00000 -0.00299 -0.00298 -1.94081 D34 1.20500 0.00004 0.00000 -0.00215 -0.00215 1.20285 D35 2.68166 -0.00001 0.00000 -0.00198 -0.00198 2.67968 D36 -0.45869 0.00003 0.00000 -0.00115 -0.00115 -0.45985 D37 -1.06875 0.00003 0.00000 -0.00298 -0.00298 -1.07174 D38 1.03972 -0.00004 0.00000 -0.00354 -0.00355 1.03617 D39 -3.12794 0.00002 0.00000 -0.00311 -0.00311 -3.13105 D40 0.87392 0.00004 0.00000 -0.00247 -0.00247 0.87145 D41 2.98239 -0.00003 0.00000 -0.00303 -0.00303 2.97936 D42 -1.18527 0.00003 0.00000 -0.00260 -0.00260 -1.18787 D43 2.98257 0.00002 0.00000 -0.00273 -0.00273 2.97984 D44 -1.19215 -0.00005 0.00000 -0.00329 -0.00329 -1.19544 D45 0.92338 0.00001 0.00000 -0.00286 -0.00286 0.92052 D46 -0.01558 0.00001 0.00000 0.00126 0.00126 -0.01432 D47 1.07871 0.00004 0.00000 0.00393 0.00393 1.08263 D48 3.12504 -0.00002 0.00000 0.00060 0.00061 3.12565 D49 -2.06386 0.00000 0.00000 0.00328 0.00327 -2.06059 D50 -0.31973 -0.00006 0.00000 -0.00465 -0.00465 -0.32438 D51 1.15645 -0.00002 0.00000 -0.00401 -0.00400 1.15244 D52 -0.56926 0.00003 0.00000 -0.00413 -0.00412 -0.57338 D53 2.96082 0.00001 0.00000 -0.00389 -0.00389 2.95692 D54 -3.02005 -0.00002 0.00000 -0.00417 -0.00417 -3.02422 D55 1.53743 0.00002 0.00000 -0.00429 -0.00429 1.53315 D56 -1.21568 0.00001 0.00000 -0.00406 -0.00406 -1.21973 D57 -1.00726 -0.00002 0.00000 -0.00399 -0.00398 -1.01124 D58 -2.73296 0.00002 0.00000 -0.00410 -0.00410 -2.73706 D59 0.79712 0.00000 0.00000 -0.00387 -0.00387 0.79324 D60 -0.00654 0.00002 0.00000 0.00603 0.00603 -0.00051 D61 2.08118 0.00003 0.00000 0.00690 0.00690 2.08808 D62 -2.17234 0.00004 0.00000 0.00676 0.00676 -2.16558 D63 -2.09527 0.00002 0.00000 0.00641 0.00641 -2.08886 D64 -0.00754 0.00003 0.00000 0.00727 0.00727 -0.00027 D65 2.02212 0.00004 0.00000 0.00713 0.00714 2.02926 D66 2.15939 -0.00001 0.00000 0.00592 0.00592 2.16531 D67 -2.03607 0.00000 0.00000 0.00678 0.00678 -2.02929 D68 -0.00640 0.00001 0.00000 0.00664 0.00665 0.00024 D69 -1.19629 -0.00002 0.00000 0.00006 0.00006 -1.19622 D70 1.77607 -0.00002 0.00000 0.00029 0.00029 1.77636 D71 0.59923 0.00000 0.00000 0.00019 0.00019 0.59942 D72 -2.71160 0.00000 0.00000 0.00042 0.00042 -2.71118 D73 -2.94886 0.00000 0.00000 -0.00014 -0.00014 -2.94899 D74 0.02350 0.00000 0.00000 0.00009 0.00009 0.02359 D75 -1.14757 -0.00001 0.00000 -0.00424 -0.00424 -1.15181 D76 3.02981 -0.00002 0.00000 -0.00500 -0.00500 3.02481 D77 1.01661 -0.00001 0.00000 -0.00513 -0.00513 1.01148 D78 0.57893 0.00002 0.00000 -0.00466 -0.00467 0.57426 D79 -1.52688 0.00001 0.00000 -0.00542 -0.00542 -1.53230 D80 2.74311 0.00002 0.00000 -0.00556 -0.00555 2.73755 D81 -2.95126 -0.00002 0.00000 -0.00440 -0.00440 -2.95566 D82 1.22612 -0.00003 0.00000 -0.00516 -0.00516 1.22096 D83 -0.78708 -0.00002 0.00000 -0.00529 -0.00529 -0.79237 D84 1.19589 0.00002 0.00000 0.00007 0.00007 1.19596 D85 -1.77682 0.00000 0.00000 0.00012 0.00011 -1.77671 D86 -0.60064 0.00001 0.00000 0.00075 0.00075 -0.59989 D87 2.70984 -0.00001 0.00000 0.00079 0.00079 2.71063 D88 2.94780 0.00004 0.00000 0.00042 0.00042 2.94822 D89 -0.02491 0.00002 0.00000 0.00046 0.00046 -0.02445 D90 1.45130 0.00002 0.00000 0.00538 0.00538 1.45668 D91 0.89319 0.00002 0.00000 0.00244 0.00244 0.89563 D92 -0.74714 -0.00001 0.00000 0.00575 0.00576 -0.74139 D93 -1.30526 -0.00001 0.00000 0.00281 0.00281 -1.30244 D94 -2.77141 0.00003 0.00000 0.00539 0.00539 -2.76602 D95 2.95366 0.00002 0.00000 0.00245 0.00245 2.95611 D96 -0.00131 -0.00001 0.00000 0.00147 0.00147 0.00016 D97 2.97209 0.00000 0.00000 0.00139 0.00139 2.97348 D98 -2.97429 -0.00001 0.00000 0.00121 0.00121 -2.97308 D99 -0.00089 0.00000 0.00000 0.00114 0.00114 0.00025 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.016574 0.001800 NO RMS Displacement 0.003247 0.001200 NO Predicted change in Energy=-1.721725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981937 5.364147 0.469968 2 6 0 -2.999206 3.936294 0.889591 3 6 0 -4.244068 3.405579 0.493388 4 6 0 -4.994166 4.505911 -0.171089 5 8 0 -4.196863 5.668424 -0.176816 6 8 0 -6.097123 4.608836 -0.683564 7 8 0 -2.180391 6.279631 0.565367 8 6 0 -3.337319 3.123943 -2.175994 9 6 0 -3.888058 2.122332 -1.220517 10 6 0 -1.494777 3.142380 -0.458221 11 6 0 -1.993422 3.696361 -1.748188 12 1 0 -3.219882 2.609070 -3.170694 13 1 0 -4.076279 3.955454 -2.337060 14 1 0 -1.223529 3.459111 -2.535092 15 1 0 -2.052532 4.817403 -1.692572 16 6 0 -3.019249 1.297330 -0.507364 17 6 0 -1.786099 1.822739 -0.114641 18 1 0 -0.623224 3.655194 -0.019596 19 1 0 -4.933212 1.817507 -1.392766 20 1 0 -1.140058 1.266490 0.579677 21 1 0 -3.355579 0.322627 -0.125666 22 1 0 -2.400830 3.602750 1.740757 23 1 0 -4.779422 2.589362 0.984226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488337 0.000000 3 C 2.330131 1.410076 0.000000 4 C 2.279602 2.330101 1.488256 0.000000 5 O 1.409595 2.360483 2.360481 1.409667 0.000000 6 O 3.406686 3.538957 2.503369 1.220548 2.233945 7 O 1.220528 2.503360 3.538943 3.406726 2.233958 8 C 3.485100 3.189364 2.833215 2.945270 3.348120 9 C 3.766717 2.921142 2.170469 2.829527 3.709372 10 C 2.830093 2.170300 2.921204 3.766614 3.709630 11 C 2.945994 2.833204 3.189768 3.485265 3.348640 12 H 4.571814 4.277398 3.887014 3.967835 4.390608 13 H 3.325870 3.401725 2.888244 2.415978 2.759613 14 H 3.968821 3.887054 4.277640 4.571870 4.391269 15 H 2.416464 2.887925 3.402131 3.326431 2.760418 16 C 4.182771 2.985970 2.635603 3.782641 4.538998 17 C 3.783300 2.635758 2.986083 4.182617 4.539266 18 H 2.953595 2.559479 3.665511 4.455536 4.104718 19 H 4.455997 3.665896 2.560170 2.953595 4.104913 20 H 4.493923 3.268077 3.770679 5.090348 5.412334 21 H 5.090315 3.770456 3.267604 4.492983 5.411832 22 H 2.248357 1.092607 2.234352 3.346079 3.342130 23 H 3.345870 2.234357 1.092583 2.248116 3.341858 6 7 8 9 10 6 O 0.000000 7 O 4.437586 0.000000 8 C 3.471134 4.337269 0.000000 9 C 3.369123 4.836180 1.489790 0.000000 10 C 4.835583 3.370481 2.519136 2.710975 0.000000 11 C 4.336633 3.472863 1.522083 2.519057 1.489818 12 H 4.296905 5.339636 1.126195 2.118151 3.258515 13 H 2.691610 4.173760 1.124017 2.154630 3.294736 14 H 5.338720 4.299275 2.170114 3.258036 2.118322 15 H 4.173765 2.693092 2.179950 3.294753 2.154162 16 C 4.524426 5.165052 2.494396 1.394290 2.393876 17 C 5.164391 4.525678 2.889393 2.393940 1.394406 18 H 5.595879 3.107189 3.506934 3.801449 1.102259 19 H 3.106312 5.596683 2.206150 1.102242 3.801514 20 H 6.110609 5.119969 3.983943 3.394800 2.173021 21 H 5.118486 6.111014 3.471535 2.172826 3.394730 22 H 4.533445 2.931864 4.055515 3.629412 2.422473 23 H 2.931916 4.533044 3.514602 2.423539 3.629790 11 12 13 14 15 11 C 0.000000 12 H 2.170237 0.000000 13 H 2.179953 1.800309 0.000000 14 H 1.126162 2.260969 2.902371 0.000000 15 H 1.123976 2.902462 2.292134 1.800567 0.000000 16 C 2.889172 2.975608 3.395692 3.465485 3.837991 17 C 2.494377 3.466051 3.838300 2.975362 3.395418 18 H 2.206166 4.215024 4.169459 2.593556 2.488473 19 H 3.506962 2.592895 2.489346 4.214442 4.169842 20 H 3.471521 4.493714 4.935512 3.810031 4.313317 21 H 3.983734 3.810307 4.313596 4.493162 4.935194 22 H 3.513898 5.077460 4.422683 4.437292 3.658475 23 H 4.056270 4.438008 3.659448 5.078035 4.423273 16 17 18 19 20 16 C 0.000000 17 C 1.396762 0.000000 18 H 3.396819 2.172373 0.000000 19 H 2.172045 3.396756 4.882488 0.000000 20 H 2.171167 1.099481 2.516377 4.310704 0.000000 21 H 1.099481 2.171112 4.310803 2.515778 2.509366 22 H 3.278941 2.643640 2.502295 4.406702 2.897544 23 H 2.644315 3.279513 4.406546 2.503898 3.893407 21 22 23 21 H 0.000000 22 H 3.892851 0.000000 23 H 2.897806 2.693881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426099 -1.139535 -0.238303 2 6 0 -0.292140 -0.705336 -1.098973 3 6 0 -0.291895 0.704740 -1.099546 4 6 0 -1.425236 1.140067 -0.238770 5 8 0 -2.079014 0.000574 0.272397 6 8 0 -1.884866 2.219268 0.098580 7 8 0 -1.887040 -2.218318 0.098519 8 6 0 0.965927 0.761088 1.438528 9 6 0 1.371381 1.355208 0.133881 10 6 0 1.371006 -1.355767 0.134350 11 6 0 0.966093 -0.760995 1.438900 12 1 0 1.692487 1.130876 2.215498 13 1 0 -0.044937 1.146065 1.744078 14 1 0 1.692957 -1.130093 2.215866 15 1 0 -0.044710 -1.146069 1.744378 16 6 0 2.307377 0.697836 -0.663500 17 6 0 2.307349 -0.698927 -0.663266 18 1 0 1.211384 -2.441471 0.030709 19 1 0 1.212761 2.441017 0.029978 20 1 0 2.916111 -1.255405 -1.390313 21 1 0 2.916015 1.253960 -1.390922 22 1 0 0.066470 -1.347616 -1.906850 23 1 0 0.066246 1.346265 -1.908198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202828 0.8805077 0.6751489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5371570038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001396 -0.000029 0.001561 Ang= 0.24 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) = -0.504193818261E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018879 -0.000091120 0.000030485 2 6 0.000014576 0.000043983 0.000023575 3 6 -0.000038341 0.000023103 -0.000003496 4 6 0.000003937 -0.000007644 -0.000045183 5 8 0.000018295 -0.000074184 -0.000033949 6 8 0.000015146 0.000003606 0.000058172 7 8 -0.000000946 0.000003745 0.000008100 8 6 0.000007283 -0.000040873 -0.000026118 9 6 -0.000068043 0.000110471 -0.000039501 10 6 -0.000033772 0.000018979 -0.000030593 11 6 0.000007765 -0.000021112 0.000046524 12 1 0.000004314 -0.000003330 0.000014962 13 1 -0.000000914 -0.000005024 0.000019580 14 1 0.000011469 0.000009842 0.000020956 15 1 -0.000008324 0.000027067 -0.000036104 16 6 0.000058151 -0.000037527 0.000040405 17 6 -0.000001204 0.000056623 -0.000009586 18 1 0.000017412 -0.000032435 -0.000032754 19 1 -0.000008030 0.000009893 -0.000016254 20 1 -0.000006662 0.000008028 0.000010553 21 1 0.000000848 -0.000011032 0.000005303 22 1 -0.000023602 0.000028188 0.000010641 23 1 0.000011764 -0.000019247 -0.000015717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110471 RMS 0.000032220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085602 RMS 0.000015286 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 16 17 18 25 26 27 28 29 30 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 --- -0.05960 0.00081 0.00344 0.00781 0.00960 Eigenvalues --- 0.01231 0.01808 0.01821 0.02072 0.02107 Eigenvalues --- 0.02312 0.02825 0.02912 0.03220 0.03646 Eigenvalues --- 0.03860 0.04088 0.04470 0.04939 0.05225 Eigenvalues --- 0.05357 0.06452 0.06718 0.07036 0.07255 Eigenvalues --- 0.07568 0.07884 0.08651 0.08972 0.09966 Eigenvalues --- 0.10420 0.11351 0.12446 0.13766 0.15666 Eigenvalues --- 0.15864 0.17093 0.18370 0.19871 0.24425 Eigenvalues --- 0.25023 0.27309 0.27384 0.29428 0.31206 Eigenvalues --- 0.31321 0.31386 0.31484 0.32609 0.32654 Eigenvalues --- 0.32707 0.33052 0.33096 0.34069 0.34157 Eigenvalues --- 0.34953 0.37567 0.39394 0.43611 0.53496 Eigenvalues --- 0.59630 0.96379 1.013261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R9 D15 D78 D19 1 0.52534 0.51171 -0.15777 -0.14580 0.14273 R5 D86 D36 D80 D71 1 -0.13981 0.13833 0.13364 -0.13216 -0.12972 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00198 0.00056 -0.00001 -0.05960 2 R2 -0.02530 -0.01026 0.00000 0.00081 3 R3 0.00052 -0.00685 0.00000 0.00344 4 R4 0.20137 0.08018 -0.00001 0.00781 5 R5 0.06218 -0.13981 0.00000 0.00960 6 R6 -0.28212 0.52534 0.00000 0.01231 7 R7 0.01149 -0.00997 0.00002 0.01808 8 R8 0.00547 0.00519 0.00000 0.01821 9 R9 -0.35655 0.51171 0.00001 0.02072 10 R10 0.01152 -0.00752 0.00002 0.02107 11 R11 -0.00640 -0.00644 0.00000 0.02312 12 R12 0.00051 -0.00762 0.00001 0.02825 13 R13 0.34123 0.03621 0.00001 0.02912 14 R14 0.02509 -0.00957 0.00001 0.03220 15 R15 0.00498 -0.01650 0.00000 0.03646 16 R16 -0.00271 0.00042 0.00001 0.03860 17 R17 -0.00120 -0.00199 0.00001 0.04088 18 R18 0.05586 -0.11287 -0.00001 0.04470 19 R19 0.00658 -0.00323 0.00000 0.04939 20 R20 0.01519 -0.01855 -0.00001 0.05225 21 R21 0.05121 -0.11668 0.00001 0.05357 22 R22 0.00657 -0.00368 -0.00003 0.06452 23 R23 -0.00220 -0.00286 0.00004 0.06718 24 R24 0.00707 0.00359 0.00002 0.07036 25 R25 -0.02907 0.08413 0.00001 0.07255 26 R26 -0.00253 -0.00201 -0.00002 0.07568 27 R27 -0.00253 0.00007 -0.00003 0.07884 28 A1 0.00993 -0.01012 -0.00003 0.08651 29 A2 0.00115 0.00798 -0.00001 0.08972 30 A3 -0.05549 0.03848 0.00000 0.09966 31 A4 -0.01109 0.00211 -0.00006 0.10420 32 A5 -0.00252 -0.02125 0.00004 0.11351 33 A6 -0.01633 0.02216 -0.00001 0.12446 34 A7 0.06747 -0.05424 -0.00004 0.13766 35 A8 -0.01905 0.01589 0.00000 0.15666 36 A9 0.02025 -0.02710 0.00000 0.15864 37 A10 -0.04935 0.03636 0.00001 0.17093 38 A11 0.07818 -0.06463 0.00002 0.18370 39 A12 -0.00762 0.01412 0.00002 0.19871 40 A13 -0.00310 0.00014 -0.00001 0.24425 41 A14 -0.04930 0.03226 0.00001 0.25023 42 A15 0.06655 -0.05146 0.00003 0.27309 43 A16 -0.02768 0.02404 0.00002 0.27384 44 A17 0.09908 -0.08370 -0.00004 0.29428 45 A18 -0.00217 -0.00831 0.00003 0.31206 46 A19 -0.00017 0.00535 0.00000 0.31321 47 A20 0.00234 0.00294 -0.00001 0.31386 48 A21 0.01632 -0.01725 0.00000 0.31484 49 A22 -0.01774 -0.01512 0.00001 0.32609 50 A23 -0.01291 0.01715 0.00000 0.32654 51 A24 0.00591 0.00006 0.00001 0.32707 52 A25 -0.00284 -0.00028 -0.00001 0.33052 53 A26 0.00194 -0.01100 0.00001 0.33096 54 A27 0.00478 -0.00410 0.00000 0.34069 55 A28 0.00433 -0.00323 0.00001 0.34157 56 A29 0.04510 -0.05044 0.00005 0.34953 57 A30 0.08909 -0.05911 0.00000 0.37567 58 A31 0.01301 -0.01991 0.00012 0.39394 59 A32 -0.04375 0.03175 0.00003 0.43611 60 A33 -0.00309 0.00315 -0.00005 0.53496 61 A34 -0.01172 0.01642 -0.00002 0.59630 62 A35 0.04514 -0.05525 -0.00003 0.96379 63 A36 0.06756 -0.05525 -0.00003 1.01326 64 A37 0.04310 -0.03966 0.000001000.00000 65 A38 -0.04258 0.03700 0.000001000.00000 66 A39 -0.00610 0.01325 0.000001000.00000 67 A40 -0.01292 0.00885 0.000001000.00000 68 A41 -0.01931 0.01896 0.000001000.00000 69 A42 0.00431 -0.01781 0.000001000.00000 70 A43 0.01391 -0.01052 0.000001000.00000 71 A44 0.00372 -0.01650 0.000001000.00000 72 A45 -0.00105 0.01749 0.000001000.00000 73 A46 -0.00065 0.00709 0.000001000.00000 74 A47 -0.08931 0.06486 0.000001000.00000 75 A48 -0.10416 0.06669 0.000001000.00000 76 A49 -0.01570 0.01513 0.000001000.00000 77 A50 -0.00652 0.01180 0.000001000.00000 78 A51 0.02533 -0.02429 0.000001000.00000 79 A52 -0.02022 0.02340 0.000001000.00000 80 A53 -0.00417 0.00722 0.000001000.00000 81 A54 0.02766 -0.02788 0.000001000.00000 82 D1 0.00543 0.03116 0.000001000.00000 83 D2 0.04926 -0.01311 0.000001000.00000 84 D3 0.17812 -0.11869 0.000001000.00000 85 D4 0.00107 0.02204 0.000001000.00000 86 D5 0.04490 -0.02224 0.000001000.00000 87 D6 0.17377 -0.12781 0.000001000.00000 88 D7 -0.05766 0.03084 0.000001000.00000 89 D8 0.11503 -0.11900 0.000001000.00000 90 D9 -0.00771 -0.03985 0.000001000.00000 91 D10 -0.00428 -0.03267 0.000001000.00000 92 D11 0.06361 -0.03523 0.000001000.00000 93 D12 0.06347 -0.02733 0.000001000.00000 94 D13 -0.00088 -0.01043 0.000001000.00000 95 D14 0.06957 -0.06241 0.000001000.00000 96 D15 0.17467 -0.15777 0.000001000.00000 97 D16 -0.07832 0.05249 0.000001000.00000 98 D17 -0.00786 0.00051 0.000001000.00000 99 D18 0.09723 -0.09485 0.000001000.00000 100 D19 -0.17466 0.14273 0.000001000.00000 101 D20 -0.10421 0.09075 0.000001000.00000 102 D21 0.00089 -0.00461 0.000001000.00000 103 D22 -0.01834 0.01835 0.000001000.00000 104 D23 0.00274 0.00179 0.000001000.00000 105 D24 -0.00241 0.00835 0.000001000.00000 106 D25 -0.00272 0.01236 0.000001000.00000 107 D26 0.01836 -0.00421 0.000001000.00000 108 D27 0.01321 0.00236 0.000001000.00000 109 D28 -0.02033 0.01971 0.000001000.00000 110 D29 0.00075 0.00315 0.000001000.00000 111 D30 -0.00440 0.00971 0.000001000.00000 112 D31 -0.00404 -0.01353 0.000001000.00000 113 D32 -0.00120 -0.00687 0.000001000.00000 114 D33 -0.02472 0.00242 0.000001000.00000 115 D34 -0.02188 0.00907 0.000001000.00000 116 D35 -0.17575 0.12698 0.000001000.00000 117 D36 -0.17291 0.13364 0.000001000.00000 118 D37 0.00855 -0.00516 0.000001000.00000 119 D38 -0.00883 0.00591 0.000001000.00000 120 D39 -0.00257 0.00901 0.000001000.00000 121 D40 0.02614 -0.01046 0.000001000.00000 122 D41 0.00876 0.00061 0.000001000.00000 123 D42 0.01502 0.00371 0.000001000.00000 124 D43 0.02334 -0.00699 0.000001000.00000 125 D44 0.00596 0.00409 0.000001000.00000 126 D45 0.01222 0.00719 0.000001000.00000 127 D46 0.00725 0.03329 0.000001000.00000 128 D47 -0.03274 0.04793 0.000001000.00000 129 D48 0.00501 0.02804 0.000001000.00000 130 D49 -0.03498 0.04268 0.000001000.00000 131 D50 -0.05090 0.02442 0.000001000.00000 132 D51 0.01593 0.01887 0.000001000.00000 133 D52 -0.10501 0.11079 0.000001000.00000 134 D53 0.05430 -0.03029 0.000001000.00000 135 D54 0.01444 0.01575 0.000001000.00000 136 D55 -0.10651 0.10768 0.000001000.00000 137 D56 0.05281 -0.03340 0.000001000.00000 138 D57 0.02137 0.01182 0.000001000.00000 139 D58 -0.09958 0.10374 0.000001000.00000 140 D59 0.05974 -0.03734 0.000001000.00000 141 D60 -0.04176 0.02187 0.000001000.00000 142 D61 -0.04654 0.00077 0.000001000.00000 143 D62 -0.03694 -0.00693 0.000001000.00000 144 D63 -0.04225 0.01837 0.000001000.00000 145 D64 -0.04703 -0.00272 0.000001000.00000 146 D65 -0.03742 -0.01043 0.000001000.00000 147 D66 -0.05130 0.03094 0.000001000.00000 148 D67 -0.05608 0.00985 0.000001000.00000 149 D68 -0.04648 0.00214 0.000001000.00000 150 D69 0.04275 -0.04142 0.000001000.00000 151 D70 0.06594 -0.02619 0.000001000.00000 152 D71 0.14055 -0.12972 0.000001000.00000 153 D72 0.16373 -0.11449 0.000001000.00000 154 D73 -0.02474 0.01519 0.000001000.00000 155 D74 -0.00155 0.03043 0.000001000.00000 156 D75 0.07334 -0.05693 0.000001000.00000 157 D76 0.07736 -0.03495 0.000001000.00000 158 D77 0.07661 -0.04329 0.000001000.00000 159 D78 0.16917 -0.14580 0.000001000.00000 160 D79 0.17319 -0.12382 0.000001000.00000 161 D80 0.17244 -0.13216 0.000001000.00000 162 D81 0.00127 0.01456 0.000001000.00000 163 D82 0.00528 0.03654 0.000001000.00000 164 D83 0.00454 0.02820 0.000001000.00000 165 D84 -0.06072 0.04769 0.000001000.00000 166 D85 -0.08523 0.03212 0.000001000.00000 167 D86 -0.14590 0.13833 0.000001000.00000 168 D87 -0.17042 0.12276 0.000001000.00000 169 D88 0.02878 -0.03094 0.000001000.00000 170 D89 0.00426 -0.04651 0.000001000.00000 171 D90 -0.03670 -0.00167 0.000001000.00000 172 D91 0.02700 -0.00761 0.000001000.00000 173 D92 -0.02115 -0.03101 0.000001000.00000 174 D93 0.04255 -0.03695 0.000001000.00000 175 D94 -0.02464 -0.02430 0.000001000.00000 176 D95 0.03906 -0.03024 0.000001000.00000 177 D96 -0.01422 0.00123 0.000001000.00000 178 D97 0.00702 0.02025 0.000001000.00000 179 D98 -0.03413 -0.01756 0.000001000.00000 180 D99 -0.01289 0.00146 0.000001000.00000 RFO step: Lambda0=3.194017311D-09 Lambda=-2.89798812D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029937 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81255 -0.00009 0.00000 -0.00022 -0.00022 2.81233 R2 2.66375 0.00001 0.00000 0.00000 0.00000 2.66375 R3 2.30646 0.00000 0.00000 0.00000 0.00000 2.30646 R4 4.56646 0.00001 0.00000 0.00044 0.00044 4.56689 R5 2.66466 0.00002 0.00000 0.00007 0.00007 2.66473 R6 4.10127 0.00001 0.00000 0.00009 0.00009 4.10136 R7 2.06473 -0.00001 0.00000 -0.00002 -0.00002 2.06471 R8 2.81240 -0.00005 0.00000 -0.00017 -0.00017 2.81223 R9 4.10159 -0.00003 0.00000 0.00010 0.00010 4.10169 R10 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R11 2.66389 -0.00004 0.00000 -0.00006 -0.00006 2.66382 R12 2.30650 -0.00004 0.00000 -0.00003 -0.00003 2.30647 R13 5.21643 -0.00002 0.00000 0.00084 0.00084 5.21727 R14 2.81529 -0.00003 0.00000 -0.00010 -0.00010 2.81519 R15 2.87632 0.00002 0.00000 -0.00002 -0.00002 2.87630 R16 2.12820 -0.00001 0.00000 -0.00003 -0.00003 2.12817 R17 2.12409 -0.00001 0.00000 -0.00002 -0.00002 2.12407 R18 2.63483 0.00007 0.00000 0.00016 0.00016 2.63499 R19 2.08293 0.00001 0.00000 0.00002 0.00002 2.08296 R20 2.81535 -0.00004 0.00000 -0.00010 -0.00010 2.81525 R21 2.63505 -0.00005 0.00000 -0.00014 -0.00014 2.63491 R22 2.08297 -0.00001 0.00000 -0.00004 -0.00004 2.08293 R23 2.12814 -0.00001 0.00000 -0.00003 -0.00003 2.12811 R24 2.12401 0.00000 0.00000 -0.00003 -0.00003 2.12398 R25 2.63950 -0.00001 0.00000 0.00003 0.00003 2.63952 R26 2.07772 0.00001 0.00000 0.00004 0.00004 2.07775 R27 2.07772 0.00000 0.00000 0.00000 0.00000 2.07771 A1 1.90335 -0.00001 0.00000 -0.00004 -0.00004 1.90331 A2 2.35346 0.00000 0.00000 0.00002 0.00002 2.35349 A3 1.61052 0.00003 0.00000 0.00009 0.00009 1.61061 A4 2.02637 0.00000 0.00000 0.00001 0.00001 2.02638 A5 1.55787 -0.00001 0.00000 -0.00032 -0.00032 1.55755 A6 1.86722 0.00000 0.00000 0.00000 0.00000 1.86722 A7 1.73940 -0.00002 0.00000 0.00003 0.00003 1.73943 A8 2.10151 -0.00001 0.00000 -0.00014 -0.00014 2.10137 A9 1.87527 -0.00001 0.00000 -0.00008 -0.00008 1.87520 A10 2.19874 0.00000 0.00000 0.00002 0.00002 2.19876 A11 1.56329 0.00002 0.00000 0.00026 0.00026 1.56355 A12 1.86726 0.00000 0.00000 0.00004 0.00004 1.86730 A13 1.87506 0.00001 0.00000 0.00007 0.00007 1.87513 A14 2.19879 0.00000 0.00000 0.00000 0.00000 2.19879 A15 1.73882 -0.00002 0.00000 -0.00021 -0.00021 1.73861 A16 2.10128 0.00000 0.00000 0.00008 0.00008 2.10135 A17 1.56423 0.00000 0.00000 -0.00009 -0.00009 1.56414 A18 1.90335 -0.00001 0.00000 -0.00006 -0.00006 1.90329 A19 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35359 A20 2.02624 0.00001 0.00000 0.00007 0.00007 2.02631 A21 1.88347 0.00001 0.00000 0.00006 0.00006 1.88354 A22 1.75926 0.00003 0.00000 0.00027 0.00027 1.75953 A23 1.98120 0.00000 0.00000 0.00005 0.00005 1.98125 A24 1.87302 0.00000 0.00000 0.00002 0.00002 1.87304 A25 1.92434 -0.00001 0.00000 -0.00018 -0.00018 1.92417 A26 1.90510 0.00000 0.00000 0.00003 0.00003 1.90513 A27 1.92041 0.00000 0.00000 -0.00006 -0.00006 1.92035 A28 1.85480 0.00001 0.00000 0.00014 0.00014 1.85494 A29 1.74120 0.00002 0.00000 0.00021 0.00021 1.74142 A30 1.61896 -0.00002 0.00000 -0.00034 -0.00034 1.61862 A31 1.70255 0.00000 0.00000 0.00013 0.00013 1.70268 A32 2.08920 -0.00002 0.00000 -0.00004 -0.00004 2.08917 A33 2.02221 0.00000 0.00000 -0.00011 -0.00011 2.02210 A34 2.10266 0.00001 0.00000 0.00015 0.00015 2.10281 A35 1.74130 0.00001 0.00000 0.00013 0.00013 1.74143 A36 1.61917 -0.00002 0.00000 -0.00016 -0.00016 1.61901 A37 1.70196 0.00001 0.00000 0.00031 0.00031 1.70227 A38 2.08901 0.00001 0.00000 0.00002 0.00002 2.08903 A39 2.02217 0.00000 0.00000 -0.00002 -0.00002 2.02215 A40 2.10301 -0.00001 0.00000 -0.00011 -0.00011 2.10290 A41 1.98127 0.00000 0.00000 0.00003 0.00003 1.98129 A42 1.90497 0.00001 0.00000 0.00011 0.00011 1.90507 A43 1.92045 0.00000 0.00000 -0.00011 -0.00011 1.92034 A44 1.87325 -0.00001 0.00000 -0.00008 -0.00008 1.87317 A45 1.92371 0.00000 0.00000 0.00007 0.00007 1.92378 A46 1.85527 0.00000 0.00000 -0.00002 -0.00002 1.85525 A47 1.86521 -0.00003 0.00000 -0.00018 -0.00018 1.86503 A48 1.95575 -0.00003 0.00000 -0.00030 -0.00030 1.95545 A49 2.06163 -0.00002 0.00000 -0.00003 -0.00003 2.06160 A50 2.10773 0.00001 0.00000 0.00005 0.00005 2.10779 A51 2.10126 0.00001 0.00000 -0.00003 -0.00003 2.10122 A52 2.06141 0.00002 0.00000 0.00006 0.00006 2.06146 A53 2.10788 -0.00001 0.00000 -0.00004 -0.00004 2.10784 A54 2.10134 -0.00001 0.00000 -0.00002 -0.00002 2.10133 D1 -0.00928 0.00000 0.00000 0.00008 0.00008 -0.00920 D2 1.94049 -0.00001 0.00000 0.00001 0.00001 1.94050 D3 -2.68071 0.00000 0.00000 0.00030 0.00030 -2.68041 D4 3.12937 0.00000 0.00000 0.00021 0.00021 3.12958 D5 -1.20405 -0.00001 0.00000 0.00013 0.00013 -1.20391 D6 0.45794 0.00000 0.00000 0.00042 0.00042 0.45837 D7 -1.56173 0.00001 0.00000 -0.00016 -0.00016 -1.56189 D8 2.05002 0.00000 0.00000 0.00006 0.00006 2.05008 D9 0.01460 0.00001 0.00000 0.00008 0.00008 0.01468 D10 -3.12467 0.00001 0.00000 -0.00001 -0.00001 -3.12468 D11 0.07084 0.00000 0.00000 0.00024 0.00024 0.07108 D12 2.42445 0.00000 0.00000 0.00025 0.00025 2.42470 D13 0.00046 -0.00001 0.00000 -0.00020 -0.00020 0.00025 D14 1.85421 -0.00002 0.00000 -0.00039 -0.00039 1.85382 D15 -2.63689 -0.00001 0.00000 -0.00046 -0.00046 -2.63735 D16 -1.85403 0.00001 0.00000 -0.00020 -0.00020 -1.85423 D17 -0.00027 0.00000 0.00000 -0.00039 -0.00039 -0.00067 D18 1.79181 0.00001 0.00000 -0.00046 -0.00046 1.79136 D19 2.63818 -0.00001 0.00000 -0.00049 -0.00049 2.63768 D20 -1.79125 -0.00002 0.00000 -0.00068 -0.00068 -1.79194 D21 0.00083 -0.00001 0.00000 -0.00075 -0.00075 0.00009 D22 -0.87137 0.00000 0.00000 0.00025 0.00025 -0.87112 D23 -2.97914 -0.00001 0.00000 0.00024 0.00024 -2.97890 D24 1.18777 0.00000 0.00000 0.00034 0.00034 1.18811 D25 1.07207 -0.00001 0.00000 0.00024 0.00024 1.07231 D26 -1.03570 -0.00002 0.00000 0.00023 0.00023 -1.03547 D27 3.13122 0.00000 0.00000 0.00033 0.00033 3.13154 D28 -2.97988 0.00000 0.00000 0.00034 0.00034 -2.97954 D29 1.19554 -0.00001 0.00000 0.00033 0.00033 1.19587 D30 -0.92073 0.00000 0.00000 0.00043 0.00043 -0.92030 D31 0.00851 0.00001 0.00000 0.00026 0.00026 0.00877 D32 -3.13102 0.00002 0.00000 0.00065 0.00065 -3.13037 D33 -1.94081 0.00001 0.00000 0.00026 0.00026 -1.94055 D34 1.20285 0.00002 0.00000 0.00064 0.00064 1.20350 D35 2.67968 0.00001 0.00000 0.00047 0.00047 2.68015 D36 -0.45985 0.00002 0.00000 0.00086 0.00086 -0.45899 D37 -1.07174 0.00002 0.00000 0.00048 0.00048 -1.07126 D38 1.03617 0.00000 0.00000 0.00040 0.00040 1.03657 D39 -3.13105 0.00001 0.00000 0.00050 0.00050 -3.13055 D40 0.87145 0.00001 0.00000 0.00045 0.00045 0.87190 D41 2.97936 0.00000 0.00000 0.00037 0.00037 2.97973 D42 -1.18787 0.00001 0.00000 0.00048 0.00048 -1.18739 D43 2.97984 0.00001 0.00000 0.00049 0.00049 2.98033 D44 -1.19544 0.00000 0.00000 0.00041 0.00041 -1.19502 D45 0.92052 0.00001 0.00000 0.00052 0.00052 0.92104 D46 -0.01432 -0.00001 0.00000 -0.00021 -0.00021 -0.01453 D47 1.08263 0.00001 0.00000 -0.00025 -0.00025 1.08238 D48 3.12565 -0.00002 0.00000 -0.00052 -0.00052 3.12513 D49 -2.06059 0.00000 0.00000 -0.00055 -0.00055 -2.06114 D50 -0.32438 -0.00001 0.00000 0.00017 0.00017 -0.32421 D51 1.15244 -0.00001 0.00000 -0.00013 -0.00013 1.15231 D52 -0.57338 0.00000 0.00000 0.00015 0.00015 -0.57323 D53 2.95692 0.00000 0.00000 0.00010 0.00010 2.95702 D54 -3.02422 -0.00001 0.00000 -0.00004 -0.00004 -3.02426 D55 1.53315 0.00000 0.00000 0.00024 0.00024 1.53339 D56 -1.21973 0.00000 0.00000 0.00019 0.00019 -1.21954 D57 -1.01124 -0.00001 0.00000 0.00005 0.00005 -1.01119 D58 -2.73706 0.00001 0.00000 0.00033 0.00033 -2.73673 D59 0.79324 0.00001 0.00000 0.00028 0.00028 0.79352 D60 -0.00051 0.00001 0.00000 -0.00009 -0.00009 -0.00060 D61 2.08808 0.00000 0.00000 -0.00010 -0.00010 2.08798 D62 -2.16558 0.00001 0.00000 -0.00012 -0.00012 -2.16570 D63 -2.08886 0.00001 0.00000 -0.00017 -0.00017 -2.08903 D64 -0.00027 0.00000 0.00000 -0.00018 -0.00018 -0.00045 D65 2.02926 0.00000 0.00000 -0.00020 -0.00020 2.02906 D66 2.16531 0.00000 0.00000 -0.00033 -0.00033 2.16498 D67 -2.02929 -0.00001 0.00000 -0.00034 -0.00034 -2.02963 D68 0.00024 -0.00001 0.00000 -0.00036 -0.00036 -0.00012 D69 -1.19622 -0.00001 0.00000 -0.00009 -0.00009 -1.19631 D70 1.77636 -0.00001 0.00000 -0.00016 -0.00016 1.77620 D71 0.59942 0.00000 0.00000 -0.00005 -0.00005 0.59937 D72 -2.71118 0.00000 0.00000 -0.00012 -0.00012 -2.71130 D73 -2.94899 0.00000 0.00000 -0.00006 -0.00006 -2.94905 D74 0.02359 0.00000 0.00000 -0.00012 -0.00012 0.02347 D75 -1.15181 0.00001 0.00000 0.00008 0.00008 -1.15173 D76 3.02481 0.00000 0.00000 -0.00001 -0.00001 3.02480 D77 1.01148 0.00001 0.00000 0.00002 0.00002 1.01150 D78 0.57426 0.00000 0.00000 -0.00002 -0.00002 0.57424 D79 -1.53230 -0.00001 0.00000 -0.00011 -0.00011 -1.53241 D80 2.73755 0.00000 0.00000 -0.00008 -0.00008 2.73747 D81 -2.95566 -0.00001 0.00000 -0.00034 -0.00034 -2.95600 D82 1.22096 -0.00002 0.00000 -0.00043 -0.00043 1.22053 D83 -0.79237 -0.00001 0.00000 -0.00040 -0.00040 -0.79277 D84 1.19596 0.00001 0.00000 0.00020 0.00020 1.19616 D85 -1.77671 0.00001 0.00000 0.00019 0.00019 -1.77652 D86 -0.59989 0.00000 0.00000 0.00014 0.00014 -0.59975 D87 2.71063 0.00000 0.00000 0.00013 0.00013 2.71076 D88 2.94822 0.00002 0.00000 0.00046 0.00046 2.94867 D89 -0.02445 0.00001 0.00000 0.00044 0.00044 -0.02400 D90 1.45668 0.00000 0.00000 -0.00006 -0.00006 1.45662 D91 0.89563 0.00001 0.00000 0.00006 0.00006 0.89569 D92 -0.74139 0.00000 0.00000 -0.00007 -0.00007 -0.74146 D93 -1.30244 0.00000 0.00000 0.00005 0.00005 -1.30239 D94 -2.76602 0.00001 0.00000 -0.00001 -0.00001 -2.76602 D95 2.95611 0.00001 0.00000 0.00012 0.00012 2.95623 D96 0.00016 -0.00001 0.00000 -0.00011 -0.00011 0.00005 D97 2.97348 0.00000 0.00000 -0.00010 -0.00010 2.97338 D98 -2.97308 -0.00001 0.00000 -0.00005 -0.00005 -2.97313 D99 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00020 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.433051D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4883 1.4975 1.511 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4096 1.4093 1.3984 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R4 R(1,15) 2.4165 1.7002 2.5655 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 1.3486 1.5492 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1703 2.3328 1.5363 -DE/DX = 0.0 ! ! R7 R(2,22) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4883 1.4975 1.511 -DE/DX = -0.0001 ! ! R9 R(3,9) 2.1705 2.7259 1.5362 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4097 1.4093 1.3984 -DE/DX = 0.0 ! ! R12 R(4,6) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R13 R(5,15) 2.7604 1.6314 3.0656 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4898 1.4833 1.5352 -DE/DX = 0.0 ! ! R15 R(8,11) 1.5221 1.5206 1.5254 -DE/DX = 0.0 ! ! R16 R(8,12) 1.1262 1.126 1.1192 -DE/DX = 0.0 ! ! R17 R(8,13) 1.124 1.1234 1.1206 -DE/DX = 0.0 ! ! R18 R(9,16) 1.3943 1.3427 1.5044 -DE/DX = 0.0001 ! ! R19 R(9,19) 1.1022 1.1004 1.1182 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4898 1.4833 1.5351 -DE/DX = 0.0 ! ! R21 R(10,17) 1.3944 1.3427 1.5044 -DE/DX = 0.0 ! ! R22 R(10,18) 1.1023 1.1004 1.1181 -DE/DX = 0.0 ! ! R23 R(11,14) 1.1262 1.1234 1.1192 -DE/DX = 0.0 ! ! R24 R(11,15) 1.124 1.126 1.1207 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3968 1.4495 1.3441 -DE/DX = 0.0 ! ! R26 R(16,21) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0538 108.2719 111.0612 -DE/DX = 0.0 ! ! A2 A(2,1,7) 134.8436 134.6943 133.2299 -DE/DX = 0.0 ! ! A3 A(2,1,15) 92.276 93.6243 79.9415 -DE/DX = 0.0 ! ! A4 A(5,1,7) 116.1025 117.0338 115.7005 -DE/DX = 0.0 ! ! A5 A(7,1,15) 89.2594 106.6636 95.1066 -DE/DX = 0.0 ! ! A6 A(1,2,3) 106.9838 107.9776 104.1125 -DE/DX = 0.0 ! ! A7 A(1,2,10) 99.6603 88.2539 113.1853 -DE/DX = 0.0 ! ! A8 A(1,2,22) 120.4079 121.6342 108.8965 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.4453 100.7523 109.5783 -DE/DX = 0.0 ! ! A10 A(3,2,22) 125.9787 130.3882 111.2881 -DE/DX = 0.0 ! ! A11 A(10,2,22) 89.5697 81.8019 109.6938 -DE/DX = 0.0 ! ! A12 A(2,3,4) 106.9862 107.9776 104.1118 -DE/DX = 0.0 ! ! A13 A(2,3,9) 107.4331 111.9376 109.5824 -DE/DX = 0.0 ! ! A14 A(2,3,23) 125.9812 130.3882 111.2823 -DE/DX = 0.0 ! ! A15 A(4,3,9) 99.6268 88.3428 113.1899 -DE/DX = 0.0 ! ! A16 A(4,3,23) 120.3942 121.6342 108.9006 -DE/DX = 0.0 ! ! A17 A(9,3,23) 89.6239 71.8652 109.6876 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.0542 108.2719 111.0622 -DE/DX = 0.0 ! ! A19 A(3,4,6) 134.8509 134.6943 133.2304 -DE/DX = 0.0 ! ! A20 A(5,4,6) 116.0948 117.0338 115.6991 -DE/DX = 0.0 ! ! A21 A(1,5,4) 107.9151 107.5011 109.6361 -DE/DX = 0.0 ! ! A22 A(4,5,15) 100.7983 91.6835 93.3513 -DE/DX = 0.0 ! ! A23 A(9,8,11) 113.5143 114.612 110.0654 -DE/DX = 0.0 ! ! A24 A(9,8,12) 107.3162 107.669 109.0517 -DE/DX = 0.0 ! ! A25 A(9,8,13) 110.2566 109.366 109.3261 -DE/DX = 0.0 ! ! A26 A(11,8,12) 109.1543 109.3472 110.3305 -DE/DX = 0.0 ! ! A27 A(11,8,13) 110.0312 108.865 110.4124 -DE/DX = 0.0 ! ! A28 A(12,8,13) 106.2719 106.6885 107.6045 -DE/DX = 0.0 ! ! A29 A(3,9,8) 99.7635 90.263 108.6631 -DE/DX = 0.0 ! ! A30 A(3,9,16) 92.7598 68.5827 106.6446 -DE/DX = 0.0 ! ! A31 A(3,9,19) 97.5491 114.384 110.3455 -DE/DX = 0.0 ! ! A32 A(8,9,16) 119.7025 122.5203 107.4724 -DE/DX = 0.0 ! ! A33 A(8,9,19) 115.8639 115.7903 110.8888 -DE/DX = 0.0 ! ! A34 A(16,9,19) 120.4736 121.6595 112.6422 -DE/DX = 0.0 ! ! A35 A(2,10,11) 99.7693 90.2721 108.6533 -DE/DX = 0.0 ! ! A36 A(2,10,17) 92.7714 79.8452 106.6426 -DE/DX = 0.0 ! ! A37 A(2,10,18) 97.5152 98.8153 110.3414 -DE/DX = 0.0 ! ! A38 A(11,10,17) 119.6913 122.5203 107.4827 -DE/DX = 0.0 ! ! A39 A(11,10,18) 115.8619 115.7903 110.8967 -DE/DX = 0.0 ! ! A40 A(17,10,18) 120.4933 121.6595 112.6394 -DE/DX = 0.0 ! ! A41 A(8,11,10) 113.5182 114.612 110.0674 -DE/DX = 0.0 ! ! A42 A(8,11,14) 109.1467 108.865 110.3309 -DE/DX = 0.0 ! ! A43 A(8,11,15) 110.0334 109.3472 110.4122 -DE/DX = 0.0 ! ! A44 A(10,11,14) 107.3292 109.366 109.0653 -DE/DX = 0.0 ! ! A45 A(10,11,15) 110.2204 107.669 109.3177 -DE/DX = 0.0 ! ! A46 A(14,11,15) 106.299 106.6885 107.5969 -DE/DX = 0.0 ! ! A47 A(1,15,11) 106.8685 132.667 98.2386 -DE/DX = 0.0 ! ! A48 A(5,15,11) 112.056 159.2788 103.6509 -DE/DX = 0.0 ! ! A49 A(9,16,17) 118.1229 120.5155 114.2274 -DE/DX = 0.0 ! ! A50 A(9,16,21) 120.7641 121.9981 119.6646 -DE/DX = 0.0 ! ! A51 A(17,16,21) 120.393 117.4864 126.104 -DE/DX = 0.0 ! ! A52 A(10,17,16) 118.1099 120.5155 114.2309 -DE/DX = 0.0 ! ! A53 A(10,17,20) 120.7727 121.9981 119.6635 -DE/DX = 0.0 ! ! A54 A(16,17,20) 120.3982 117.4864 126.1017 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5317 0.0 0.7709 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 111.1816 100.7392 119.6891 -DE/DX = 0.0 ! ! D3 D(5,1,2,22) -153.5934 180.0 -118.0283 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 179.2997 180.0 179.6496 -DE/DX = 0.0 ! ! D5 D(7,1,2,10) -68.9869 -79.2608 -61.4322 -DE/DX = 0.0 ! ! D6 D(7,1,2,22) 26.2381 0.0 60.8504 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -89.4806 -62.1694 -92.7962 -DE/DX = 0.0 ! ! D8 D(15,1,2,22) 117.4577 117.8306 148.4046 -DE/DX = 0.0 ! ! D9 D(2,1,5,4) 0.8366 0.0 -1.2933 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) -179.0303 180.0 179.6134 -DE/DX = 0.0 ! ! D11 D(2,1,15,11) 4.0588 -43.7686 6.2794 -DE/DX = 0.0 ! ! D12 D(7,1,15,11) 138.9106 95.2206 139.3219 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0261 0.0 -0.0039 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 106.2384 95.619 121.3547 -DE/DX = 0.0 ! ! D15 D(1,2,3,23) -151.0827 180.0 -117.1578 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) -106.228 -91.6625 -121.3554 -DE/DX = 0.0 ! ! D17 D(10,2,3,9) -0.0156 3.9565 0.0032 -DE/DX = 0.0 ! ! D18 D(10,2,3,23) 102.6633 88.3375 121.4907 -DE/DX = 0.0 ! ! D19 D(22,2,3,4) 151.1564 180.0 117.1482 -DE/DX = 0.0 ! ! D20 D(22,2,3,9) -102.6312 -84.381 -121.4932 -DE/DX = 0.0 ! ! D21 D(22,2,3,23) 0.0476 0.0 -0.0057 -DE/DX = 0.0 ! ! D22 D(1,2,10,11) -49.926 -48.3564 -56.0075 -DE/DX = 0.0 ! ! D23 D(1,2,10,17) -170.6924 -171.4022 -171.5922 -DE/DX = 0.0 ! ! D24 D(1,2,10,18) 68.0545 67.8126 65.7717 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) 61.425 59.6136 59.7047 -DE/DX = 0.0 ! ! D26 D(3,2,10,17) -59.3414 -63.4323 -55.8799 -DE/DX = 0.0 ! ! D27 D(3,2,10,18) 179.4055 175.7826 -178.516 -DE/DX = 0.0 ! ! D28 D(22,2,10,11) -170.7344 -170.6696 -177.8444 -DE/DX = 0.0 ! ! D29 D(22,2,10,17) 68.4992 66.2845 66.5709 -DE/DX = 0.0 ! ! D30 D(22,2,10,18) -52.7539 -54.5006 -56.0652 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 0.4876 0.0 -0.7641 -DE/DX = 0.0 ! ! D32 D(2,3,4,6) -179.394 180.0 -179.6427 -DE/DX = 0.0 ! ! D33 D(9,3,4,5) -111.2 -112.5537 -119.6892 -DE/DX = 0.0 ! ! D34 D(9,3,4,6) 68.9184 67.4463 61.4322 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 153.5344 180.0 118.0301 -DE/DX = 0.0 ! ! D36 D(23,3,4,6) -26.3472 0.0 -60.8485 -DE/DX = 0.0 ! ! D37 D(2,3,9,8) -61.406 -63.3077 -59.702 -DE/DX = 0.0 ! ! D38 D(2,3,9,16) 59.3683 61.8397 55.8765 -DE/DX = 0.0 ! ! D39 D(2,3,9,19) -179.3962 178.0216 178.5196 -DE/DX = 0.0 ! ! D40 D(4,3,9,8) 49.9303 45.4293 56.0149 -DE/DX = 0.0 ! ! D41 D(4,3,9,16) 170.7046 170.5767 171.5934 -DE/DX = 0.0 ! ! D42 D(4,3,9,19) -68.0598 -73.2413 -65.7635 -DE/DX = 0.0 ! ! D43 D(23,3,9,8) 170.7322 169.597 177.8557 -DE/DX = 0.0 ! ! D44 D(23,3,9,16) -68.4935 -65.2556 -66.5658 -DE/DX = 0.0 ! ! D45 D(23,3,9,19) 52.7421 50.9264 56.0773 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) -0.8203 0.0 1.2906 -DE/DX = 0.0 ! ! D47 D(3,4,5,15) 62.0303 66.9487 56.4688 -DE/DX = 0.0 ! ! D48 D(6,4,5,1) 179.0863 180.0 -179.6161 -DE/DX = 0.0 ! ! D49 D(6,4,5,15) -118.0631 -113.0513 -124.4379 -DE/DX = 0.0 ! ! D50 D(4,5,15,11) -18.5856 -1.8727 -30.2381 -DE/DX = 0.0 ! ! D51 D(11,8,9,3) 66.03 46.4604 59.9879 -DE/DX = 0.0 ! ! D52 D(11,8,9,16) -32.8523 -18.0632 -55.0536 -DE/DX = 0.0 ! ! D53 D(11,8,9,19) 169.4193 163.8956 -178.5659 -DE/DX = 0.0 ! ! D54 D(12,8,9,3) -173.2748 168.3551 -178.8501 -DE/DX = 0.0 ! ! D55 D(12,8,9,16) 87.8429 103.8315 66.1085 -DE/DX = 0.0 ! ! D56 D(12,8,9,19) -69.8855 -74.2097 -57.4039 -DE/DX = 0.0 ! ! D57 D(13,8,9,3) -57.9398 -76.0868 -61.4508 -DE/DX = 0.0 ! ! D58 D(13,8,9,16) -156.8221 -140.6104 -176.4923 -DE/DX = 0.0 ! ! D59 D(13,8,9,19) 45.4494 41.3484 59.9954 -DE/DX = 0.0 ! ! D60 D(9,8,11,10) -0.0292 24.9653 0.0239 -DE/DX = 0.0 ! ! D61 D(9,8,11,14) 119.638 147.7831 120.436 -DE/DX = 0.0 ! ! D62 D(9,8,11,15) -124.0784 -96.0104 -120.7551 -DE/DX = 0.0 ! ! D63 D(12,8,11,10) -119.6828 -96.0104 -120.3697 -DE/DX = 0.0 ! ! D64 D(12,8,11,14) -0.0156 26.8074 0.0424 -DE/DX = 0.0 ! ! D65 D(12,8,11,15) 116.268 143.014 118.8513 -DE/DX = 0.0 ! ! D66 D(13,8,11,10) 124.063 147.7831 120.8121 -DE/DX = 0.0 ! ! D67 D(13,8,11,14) -116.2697 -89.3991 -118.7758 -DE/DX = 0.0 ! ! D68 D(13,8,11,15) 0.0139 26.8074 0.0331 -DE/DX = 0.0 ! ! D69 D(3,9,16,17) -68.5385 -74.2021 -58.7951 -DE/DX = 0.0 ! ! D70 D(3,9,16,21) 101.7781 105.7444 121.8897 -DE/DX = 0.0 ! ! D71 D(8,9,16,17) 34.3443 1.6613 57.5807 -DE/DX = 0.0 ! ! D72 D(8,9,16,21) -155.3391 -178.3923 -121.7345 -DE/DX = 0.0 ! ! D73 D(19,9,16,17) -168.9649 179.5892 -179.9861 -DE/DX = 0.0 ! ! D74 D(19,9,16,21) 1.3516 -0.4644 0.6987 -DE/DX = 0.0 ! ! D75 D(2,10,11,8) -65.994 -96.1712 -60.0223 -DE/DX = 0.0 ! ! D76 D(2,10,11,14) 173.309 141.2816 178.8053 -DE/DX = 0.0 ! ! D77 D(2,10,11,15) 57.9536 25.7235 61.412 -DE/DX = 0.0 ! ! D78 D(17,10,11,8) 32.9027 -18.0632 55.0171 -DE/DX = 0.0 ! ! D79 D(17,10,11,14) -87.7944 -140.6104 -66.1553 -DE/DX = 0.0 ! ! D80 D(17,10,11,15) 156.8503 103.8315 176.4515 -DE/DX = 0.0 ! ! D81 D(18,10,11,8) -169.3469 163.8956 178.538 -DE/DX = 0.0 ! ! D82 D(18,10,11,14) 69.956 41.3484 57.3656 -DE/DX = 0.0 ! ! D83 D(18,10,11,15) -45.3993 -74.2097 -60.0277 -DE/DX = 0.0 ! ! D84 D(2,10,17,16) 68.5234 85.4339 58.7947 -DE/DX = 0.0 ! ! D85 D(2,10,17,20) -101.7978 -94.6197 -121.8908 -DE/DX = 0.0 ! ! D86 D(11,10,17,16) -34.3712 1.6613 -57.5737 -DE/DX = 0.0 ! ! D87 D(11,10,17,20) 155.3076 -178.3923 121.7407 -DE/DX = 0.0 ! ! D88 D(18,10,17,16) 168.9204 179.5892 179.9777 -DE/DX = 0.0 ! ! D89 D(18,10,17,20) -1.4008 -0.4644 -0.7078 -DE/DX = 0.0 ! ! D90 D(8,11,15,1) 83.4619 125.7009 86.6713 -DE/DX = 0.0 ! ! D91 D(8,11,15,5) 51.3157 37.6696 59.783 -DE/DX = 0.0 ! ! D92 D(10,11,15,1) -42.4784 0.5943 -34.5542 -DE/DX = 0.0 ! ! D93 D(10,11,15,5) -74.6246 -87.4369 -61.4425 -DE/DX = 0.0 ! ! D94 D(14,11,15,1) -158.4812 -116.7166 -152.8682 -DE/DX = 0.0 ! ! D95 D(14,11,15,5) 169.3726 155.2521 -179.7565 -DE/DX = 0.0 ! ! D96 D(9,16,17,10) 0.0091 7.4247 0.0006 -DE/DX = 0.0 ! ! D97 D(9,16,17,20) 170.368 -172.5241 -179.2621 -DE/DX = 0.0 ! ! D98 D(21,16,17,10) -170.3448 -172.5241 179.2641 -DE/DX = 0.0 ! ! D99 D(21,16,17,20) 0.0141 7.5272 0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981937 5.364147 0.469968 2 6 0 -2.999206 3.936294 0.889591 3 6 0 -4.244068 3.405579 0.493388 4 6 0 -4.994166 4.505911 -0.171089 5 8 0 -4.196863 5.668424 -0.176816 6 8 0 -6.097123 4.608836 -0.683564 7 8 0 -2.180391 6.279631 0.565367 8 6 0 -3.337319 3.123943 -2.175994 9 6 0 -3.888058 2.122332 -1.220517 10 6 0 -1.494777 3.142380 -0.458221 11 6 0 -1.993422 3.696361 -1.748188 12 1 0 -3.219882 2.609070 -3.170694 13 1 0 -4.076279 3.955454 -2.337060 14 1 0 -1.223529 3.459111 -2.535092 15 1 0 -2.052532 4.817403 -1.692572 16 6 0 -3.019249 1.297330 -0.507364 17 6 0 -1.786099 1.822739 -0.114641 18 1 0 -0.623224 3.655194 -0.019596 19 1 0 -4.933212 1.817507 -1.392766 20 1 0 -1.140058 1.266490 0.579677 21 1 0 -3.355579 0.322627 -0.125666 22 1 0 -2.400830 3.602750 1.740757 23 1 0 -4.779422 2.589362 0.984226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488337 0.000000 3 C 2.330131 1.410076 0.000000 4 C 2.279602 2.330101 1.488256 0.000000 5 O 1.409595 2.360483 2.360481 1.409667 0.000000 6 O 3.406686 3.538957 2.503369 1.220548 2.233945 7 O 1.220528 2.503360 3.538943 3.406726 2.233958 8 C 3.485100 3.189364 2.833215 2.945270 3.348120 9 C 3.766717 2.921142 2.170469 2.829527 3.709372 10 C 2.830093 2.170300 2.921204 3.766614 3.709630 11 C 2.945994 2.833204 3.189768 3.485265 3.348640 12 H 4.571814 4.277398 3.887014 3.967835 4.390608 13 H 3.325870 3.401725 2.888244 2.415978 2.759613 14 H 3.968821 3.887054 4.277640 4.571870 4.391269 15 H 2.416464 2.887925 3.402131 3.326431 2.760418 16 C 4.182771 2.985970 2.635603 3.782641 4.538998 17 C 3.783300 2.635758 2.986083 4.182617 4.539266 18 H 2.953595 2.559479 3.665511 4.455536 4.104718 19 H 4.455997 3.665896 2.560170 2.953595 4.104913 20 H 4.493923 3.268077 3.770679 5.090348 5.412334 21 H 5.090315 3.770456 3.267604 4.492983 5.411832 22 H 2.248357 1.092607 2.234352 3.346079 3.342130 23 H 3.345870 2.234357 1.092583 2.248116 3.341858 6 7 8 9 10 6 O 0.000000 7 O 4.437586 0.000000 8 C 3.471134 4.337269 0.000000 9 C 3.369123 4.836180 1.489790 0.000000 10 C 4.835583 3.370481 2.519136 2.710975 0.000000 11 C 4.336633 3.472863 1.522083 2.519057 1.489818 12 H 4.296905 5.339636 1.126195 2.118151 3.258515 13 H 2.691610 4.173760 1.124017 2.154630 3.294736 14 H 5.338720 4.299275 2.170114 3.258036 2.118322 15 H 4.173765 2.693092 2.179950 3.294753 2.154162 16 C 4.524426 5.165052 2.494396 1.394290 2.393876 17 C 5.164391 4.525678 2.889393 2.393940 1.394406 18 H 5.595879 3.107189 3.506934 3.801449 1.102259 19 H 3.106312 5.596683 2.206150 1.102242 3.801514 20 H 6.110609 5.119969 3.983943 3.394800 2.173021 21 H 5.118486 6.111014 3.471535 2.172826 3.394730 22 H 4.533445 2.931864 4.055515 3.629412 2.422473 23 H 2.931916 4.533044 3.514602 2.423539 3.629790 11 12 13 14 15 11 C 0.000000 12 H 2.170237 0.000000 13 H 2.179953 1.800309 0.000000 14 H 1.126162 2.260969 2.902371 0.000000 15 H 1.123976 2.902462 2.292134 1.800567 0.000000 16 C 2.889172 2.975608 3.395692 3.465485 3.837991 17 C 2.494377 3.466051 3.838300 2.975362 3.395418 18 H 2.206166 4.215024 4.169459 2.593556 2.488473 19 H 3.506962 2.592895 2.489346 4.214442 4.169842 20 H 3.471521 4.493714 4.935512 3.810031 4.313317 21 H 3.983734 3.810307 4.313596 4.493162 4.935194 22 H 3.513898 5.077460 4.422683 4.437292 3.658475 23 H 4.056270 4.438008 3.659448 5.078035 4.423273 16 17 18 19 20 16 C 0.000000 17 C 1.396762 0.000000 18 H 3.396819 2.172373 0.000000 19 H 2.172045 3.396756 4.882488 0.000000 20 H 2.171167 1.099481 2.516377 4.310704 0.000000 21 H 1.099481 2.171112 4.310803 2.515778 2.509366 22 H 3.278941 2.643640 2.502295 4.406702 2.897544 23 H 2.644315 3.279513 4.406546 2.503898 3.893407 21 22 23 21 H 0.000000 22 H 3.892851 0.000000 23 H 2.897806 2.693881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426099 -1.139535 -0.238303 2 6 0 -0.292140 -0.705336 -1.098973 3 6 0 -0.291895 0.704740 -1.099546 4 6 0 -1.425236 1.140067 -0.238770 5 8 0 -2.079014 0.000574 0.272397 6 8 0 -1.884866 2.219268 0.098580 7 8 0 -1.887040 -2.218318 0.098519 8 6 0 0.965927 0.761088 1.438528 9 6 0 1.371381 1.355208 0.133881 10 6 0 1.371006 -1.355767 0.134350 11 6 0 0.966093 -0.760995 1.438900 12 1 0 1.692487 1.130876 2.215498 13 1 0 -0.044937 1.146065 1.744078 14 1 0 1.692957 -1.130093 2.215866 15 1 0 -0.044710 -1.146069 1.744378 16 6 0 2.307377 0.697836 -0.663500 17 6 0 2.307349 -0.698927 -0.663266 18 1 0 1.211384 -2.441471 0.030709 19 1 0 1.212761 2.441017 0.029978 20 1 0 2.916111 -1.255405 -1.390313 21 1 0 2.916015 1.253960 -1.390922 22 1 0 0.066470 -1.347616 -1.906850 23 1 0 0.066246 1.346265 -1.908198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202828 0.8805077 0.6751489 ********************************************************************** 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 -- -1.55552 -1.45668 -1.44458 -1.36913 -1.23237 Alpha occ. eigenvalues -- -1.19014 -1.18106 -0.97162 -0.89233 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67966 -0.66423 -0.65438 Alpha occ. eigenvalues -- -0.64683 -0.63204 -0.59054 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54280 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48017 -0.46963 -0.45537 -0.45532 -0.44543 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36672 -0.34273 Alpha virt. eigenvalues -- -0.04047 -0.02010 0.03381 0.05259 0.06311 Alpha virt. eigenvalues -- 0.06699 0.09313 0.10605 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19530 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205193 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677327 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264479 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263241 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263229 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151500 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.080719 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080788 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151448 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897123 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892519 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892582 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148941 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148960 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861885 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859914 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859933 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829378 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829385 Mulliken charges: 1 1 C 0.322679 2 C -0.205193 3 C -0.205138 4 C 0.322673 5 O -0.264479 6 O -0.263241 7 O -0.263229 8 C -0.151500 9 C -0.080719 10 C -0.080788 11 C -0.151448 12 H 0.102877 13 H 0.107481 14 H 0.102896 15 H 0.107418 16 C -0.148941 17 C -0.148960 18 H 0.138115 19 H 0.138108 20 H 0.140086 21 H 0.140067 22 H 0.170622 23 H 0.170615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322679 2 C -0.034571 3 C -0.034523 4 C 0.322673 5 O -0.264479 6 O -0.263241 7 O -0.263229 8 C 0.058858 9 C 0.057389 10 C 0.057327 11 C 0.058866 16 C -0.008874 17 C -0.008874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2716 Y= -0.0013 Z= -1.7799 Tot= 5.5639 N-N= 4.705371570038D+02 E-N=-8.432264173056D+02 KE=-4.714992761261D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RAM1|ZDO|C10H10O3|YW10612|24-Feb-20 16|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||T itle Card Required||0,1|C,-2.9819369507,5.3641465059,0.469967871|C,-2. 9992061927,3.9362935353,0.8895909303|C,-4.2440676691,3.4055789451,0.49 33876395|C,-4.9941655978,4.5059106356,-0.1710894603|O,-4.1968625914,5. 6684238287,-0.1768160837|O,-6.0971226771,4.6088357829,-0.6835641189|O, -2.1803909628,6.2796307403,0.5653669005|C,-3.3373187998,3.1239432784,- 2.1759936827|C,-3.888057677,2.122331845,-1.2205172257|C,-1.4947767641, 3.1423802172,-0.4582207529|C,-1.993422419,3.6963611486,-1.7481877975|H ,-3.219881998,2.6090702724,-3.1706941634|H,-4.0762794864,3.9554538533, -2.3370603405|H,-1.2235293472,3.459110782,-2.5350920419|H,-2.052531528 4,4.8174030167,-1.6925715103|C,-3.0192488365,1.2973295488,-0.507364058 6|C,-1.7860990807,1.8227391591,-0.1146407036|H,-0.6232236284,3.6551936 808,-0.0195962987|H,-4.9332124224,1.8175066422,-1.3927662003|H,-1.1400 583869,1.2664897852,0.5796766449|H,-3.3555791671,0.3226266061,-0.12566 55687|H,-2.4008303963,3.6027495082,1.7407573325|H,-4.7794222801,2.5893 620722,0.9842262491||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504194| RMSD=6.064e-009|RMSF=3.222e-005|Dipole=0.8077044,-2.0268655,0.1767794| PG=C01 [X(C10H10O3)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 14:45:13 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9819369507,5.3641465059,0.469967871 C,0,-2.9992061927,3.9362935353,0.8895909303 C,0,-4.2440676691,3.4055789451,0.4933876395 C,0,-4.9941655978,4.5059106356,-0.1710894603 O,0,-4.1968625914,5.6684238287,-0.1768160837 O,0,-6.0971226771,4.6088357829,-0.6835641189 O,0,-2.1803909628,6.2796307403,0.5653669005 C,0,-3.3373187998,3.1239432784,-2.1759936827 C,0,-3.888057677,2.122331845,-1.2205172257 C,0,-1.4947767641,3.1423802172,-0.4582207529 C,0,-1.993422419,3.6963611486,-1.7481877975 H,0,-3.219881998,2.6090702724,-3.1706941634 H,0,-4.0762794864,3.9554538533,-2.3370603405 H,0,-1.2235293472,3.459110782,-2.5350920419 H,0,-2.0525315284,4.8174030167,-1.6925715103 C,0,-3.0192488365,1.2973295488,-0.5073640586 C,0,-1.7860990807,1.8227391591,-0.1146407036 H,0,-0.6232236284,3.6551936808,-0.0195962987 H,0,-4.9332124224,1.8175066422,-1.3927662003 H,0,-1.1400583869,1.2664897852,0.5796766449 H,0,-3.3555791671,0.3226266061,-0.1256655687 H,0,-2.4008303963,3.6027495082,1.7407573325 H,0,-4.7794222801,2.5893620722,0.9842262491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4883 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.4165 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1703 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4883 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1705 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4097 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.2205 calculate D2E/DX2 analytically ! ! R13 R(5,15) 2.7604 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4898 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.5221 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.124 calculate D2E/DX2 analytically ! ! R18 R(9,16) 1.3943 calculate D2E/DX2 analytically ! ! R19 R(9,19) 1.1022 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4898 calculate D2E/DX2 analytically ! ! R21 R(10,17) 1.3944 calculate D2E/DX2 analytically ! ! R22 R(10,18) 1.1023 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(11,15) 1.124 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3968 calculate D2E/DX2 analytically ! ! R26 R(16,21) 1.0995 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0538 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 134.8436 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 92.276 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 116.1025 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 89.2594 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 106.9838 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 99.6603 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 120.4079 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.4453 calculate D2E/DX2 analytically ! ! A10 A(3,2,22) 125.9787 calculate D2E/DX2 analytically ! ! A11 A(10,2,22) 89.5697 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 106.9862 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 107.4331 calculate D2E/DX2 analytically ! ! A14 A(2,3,23) 125.9812 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 99.6268 calculate D2E/DX2 analytically ! ! A16 A(4,3,23) 120.3942 calculate D2E/DX2 analytically ! ! A17 A(9,3,23) 89.6239 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.0542 calculate D2E/DX2 analytically ! ! A19 A(3,4,6) 134.8509 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 116.0948 calculate D2E/DX2 analytically ! ! A21 A(1,5,4) 107.9151 calculate D2E/DX2 analytically ! ! A22 A(4,5,15) 100.7983 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 113.5143 calculate D2E/DX2 analytically ! ! A24 A(9,8,12) 107.3162 calculate D2E/DX2 analytically ! ! A25 A(9,8,13) 110.2566 calculate D2E/DX2 analytically ! ! A26 A(11,8,12) 109.1543 calculate D2E/DX2 analytically ! ! A27 A(11,8,13) 110.0312 calculate D2E/DX2 analytically ! ! A28 A(12,8,13) 106.2719 calculate D2E/DX2 analytically ! ! A29 A(3,9,8) 99.7635 calculate D2E/DX2 analytically ! ! A30 A(3,9,16) 92.7598 calculate D2E/DX2 analytically ! ! A31 A(3,9,19) 97.5491 calculate D2E/DX2 analytically ! ! A32 A(8,9,16) 119.7025 calculate D2E/DX2 analytically ! ! A33 A(8,9,19) 115.8639 calculate D2E/DX2 analytically ! ! A34 A(16,9,19) 120.4736 calculate D2E/DX2 analytically ! ! A35 A(2,10,11) 99.7693 calculate D2E/DX2 analytically ! ! A36 A(2,10,17) 92.7714 calculate D2E/DX2 analytically ! ! A37 A(2,10,18) 97.5152 calculate D2E/DX2 analytically ! ! A38 A(11,10,17) 119.6913 calculate D2E/DX2 analytically ! ! A39 A(11,10,18) 115.8619 calculate D2E/DX2 analytically ! ! A40 A(17,10,18) 120.4933 calculate D2E/DX2 analytically ! ! A41 A(8,11,10) 113.5182 calculate D2E/DX2 analytically ! ! A42 A(8,11,14) 109.1467 calculate D2E/DX2 analytically ! ! A43 A(8,11,15) 110.0334 calculate D2E/DX2 analytically ! ! A44 A(10,11,14) 107.3292 calculate D2E/DX2 analytically ! ! A45 A(10,11,15) 110.2204 calculate D2E/DX2 analytically ! ! A46 A(14,11,15) 106.299 calculate D2E/DX2 analytically ! ! A47 A(1,15,11) 106.8685 calculate D2E/DX2 analytically ! ! A48 A(5,15,11) 112.056 calculate D2E/DX2 analytically ! ! A49 A(9,16,17) 118.1229 calculate D2E/DX2 analytically ! ! A50 A(9,16,21) 120.7641 calculate D2E/DX2 analytically ! ! A51 A(17,16,21) 120.393 calculate D2E/DX2 analytically ! ! A52 A(10,17,16) 118.1099 calculate D2E/DX2 analytically ! ! A53 A(10,17,20) 120.7727 calculate D2E/DX2 analytically ! ! A54 A(16,17,20) 120.3982 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5317 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) 111.1816 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,22) -153.5934 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 179.2997 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,10) -68.9869 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,22) 26.2381 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -89.4806 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,22) 117.4577 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,4) 0.8366 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,4) -179.0303 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,11) 4.0588 calculate D2E/DX2 analytically ! ! D12 D(7,1,15,11) 138.9106 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0261 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 106.2384 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,23) -151.0827 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) -106.228 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,9) -0.0156 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,23) 102.6633 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,4) 151.1564 calculate D2E/DX2 analytically ! ! D20 D(22,2,3,9) -102.6312 calculate D2E/DX2 analytically ! ! D21 D(22,2,3,23) 0.0476 calculate D2E/DX2 analytically ! ! D22 D(1,2,10,11) -49.926 calculate D2E/DX2 analytically ! ! D23 D(1,2,10,17) -170.6924 calculate D2E/DX2 analytically ! ! D24 D(1,2,10,18) 68.0545 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) 61.425 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,17) -59.3414 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,18) 179.4055 calculate D2E/DX2 analytically ! ! D28 D(22,2,10,11) -170.7344 calculate D2E/DX2 analytically ! ! D29 D(22,2,10,17) 68.4992 calculate D2E/DX2 analytically ! ! D30 D(22,2,10,18) -52.7539 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 0.4876 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,6) -179.394 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,5) -111.2 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,6) 68.9184 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,5) 153.5344 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,6) -26.3472 calculate D2E/DX2 analytically ! ! D37 D(2,3,9,8) -61.406 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,16) 59.3683 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,19) -179.3962 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,8) 49.9303 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,16) 170.7046 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,19) -68.0598 calculate D2E/DX2 analytically ! ! D43 D(23,3,9,8) 170.7322 calculate D2E/DX2 analytically ! ! D44 D(23,3,9,16) -68.4935 calculate D2E/DX2 analytically ! ! D45 D(23,3,9,19) 52.7421 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) -0.8203 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,15) 62.0303 calculate D2E/DX2 analytically ! ! D48 D(6,4,5,1) 179.0863 calculate D2E/DX2 analytically ! ! D49 D(6,4,5,15) -118.0631 calculate D2E/DX2 analytically ! ! D50 D(4,5,15,11) -18.5856 calculate D2E/DX2 analytically ! ! D51 D(11,8,9,3) 66.03 calculate D2E/DX2 analytically ! ! D52 D(11,8,9,16) -32.8523 calculate D2E/DX2 analytically ! ! D53 D(11,8,9,19) 169.4193 calculate D2E/DX2 analytically ! ! D54 D(12,8,9,3) -173.2748 calculate D2E/DX2 analytically ! ! D55 D(12,8,9,16) 87.8429 calculate D2E/DX2 analytically ! ! D56 D(12,8,9,19) -69.8855 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,3) -57.9398 calculate D2E/DX2 analytically ! ! D58 D(13,8,9,16) -156.8221 calculate D2E/DX2 analytically ! ! D59 D(13,8,9,19) 45.4494 calculate D2E/DX2 analytically ! ! D60 D(9,8,11,10) -0.0292 calculate D2E/DX2 analytically ! ! D61 D(9,8,11,14) 119.638 calculate D2E/DX2 analytically ! ! D62 D(9,8,11,15) -124.0784 calculate D2E/DX2 analytically ! ! D63 D(12,8,11,10) -119.6828 calculate D2E/DX2 analytically ! ! D64 D(12,8,11,14) -0.0156 calculate D2E/DX2 analytically ! ! D65 D(12,8,11,15) 116.268 calculate D2E/DX2 analytically ! ! D66 D(13,8,11,10) 124.063 calculate D2E/DX2 analytically ! ! D67 D(13,8,11,14) -116.2697 calculate D2E/DX2 analytically ! ! D68 D(13,8,11,15) 0.0139 calculate D2E/DX2 analytically ! ! D69 D(3,9,16,17) -68.5385 calculate D2E/DX2 analytically ! ! D70 D(3,9,16,21) 101.7781 calculate D2E/DX2 analytically ! ! D71 D(8,9,16,17) 34.3443 calculate D2E/DX2 analytically ! ! D72 D(8,9,16,21) -155.3391 calculate D2E/DX2 analytically ! ! D73 D(19,9,16,17) -168.9649 calculate D2E/DX2 analytically ! ! D74 D(19,9,16,21) 1.3516 calculate D2E/DX2 analytically ! ! D75 D(2,10,11,8) -65.994 calculate D2E/DX2 analytically ! ! D76 D(2,10,11,14) 173.309 calculate D2E/DX2 analytically ! ! D77 D(2,10,11,15) 57.9536 calculate D2E/DX2 analytically ! ! D78 D(17,10,11,8) 32.9027 calculate D2E/DX2 analytically ! ! D79 D(17,10,11,14) -87.7944 calculate D2E/DX2 analytically ! ! D80 D(17,10,11,15) 156.8503 calculate D2E/DX2 analytically ! ! D81 D(18,10,11,8) -169.3469 calculate D2E/DX2 analytically ! ! D82 D(18,10,11,14) 69.956 calculate D2E/DX2 analytically ! ! D83 D(18,10,11,15) -45.3993 calculate D2E/DX2 analytically ! ! D84 D(2,10,17,16) 68.5234 calculate D2E/DX2 analytically ! ! D85 D(2,10,17,20) -101.7978 calculate D2E/DX2 analytically ! ! D86 D(11,10,17,16) -34.3712 calculate D2E/DX2 analytically ! ! D87 D(11,10,17,20) 155.3076 calculate D2E/DX2 analytically ! ! D88 D(18,10,17,16) 168.9204 calculate D2E/DX2 analytically ! ! D89 D(18,10,17,20) -1.4008 calculate D2E/DX2 analytically ! ! D90 D(8,11,15,1) 83.4619 calculate D2E/DX2 analytically ! ! D91 D(8,11,15,5) 51.3157 calculate D2E/DX2 analytically ! ! D92 D(10,11,15,1) -42.4784 calculate D2E/DX2 analytically ! ! D93 D(10,11,15,5) -74.6246 calculate D2E/DX2 analytically ! ! D94 D(14,11,15,1) -158.4812 calculate D2E/DX2 analytically ! ! D95 D(14,11,15,5) 169.3726 calculate D2E/DX2 analytically ! ! D96 D(9,16,17,10) 0.0091 calculate D2E/DX2 analytically ! ! D97 D(9,16,17,20) 170.368 calculate D2E/DX2 analytically ! ! D98 D(21,16,17,10) -170.3448 calculate D2E/DX2 analytically ! ! D99 D(21,16,17,20) 0.0141 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981937 5.364147 0.469968 2 6 0 -2.999206 3.936294 0.889591 3 6 0 -4.244068 3.405579 0.493388 4 6 0 -4.994166 4.505911 -0.171089 5 8 0 -4.196863 5.668424 -0.176816 6 8 0 -6.097123 4.608836 -0.683564 7 8 0 -2.180391 6.279631 0.565367 8 6 0 -3.337319 3.123943 -2.175994 9 6 0 -3.888058 2.122332 -1.220517 10 6 0 -1.494777 3.142380 -0.458221 11 6 0 -1.993422 3.696361 -1.748188 12 1 0 -3.219882 2.609070 -3.170694 13 1 0 -4.076279 3.955454 -2.337060 14 1 0 -1.223529 3.459111 -2.535092 15 1 0 -2.052532 4.817403 -1.692572 16 6 0 -3.019249 1.297330 -0.507364 17 6 0 -1.786099 1.822739 -0.114641 18 1 0 -0.623224 3.655194 -0.019596 19 1 0 -4.933212 1.817507 -1.392766 20 1 0 -1.140058 1.266490 0.579677 21 1 0 -3.355579 0.322627 -0.125666 22 1 0 -2.400830 3.602750 1.740757 23 1 0 -4.779422 2.589362 0.984226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488337 0.000000 3 C 2.330131 1.410076 0.000000 4 C 2.279602 2.330101 1.488256 0.000000 5 O 1.409595 2.360483 2.360481 1.409667 0.000000 6 O 3.406686 3.538957 2.503369 1.220548 2.233945 7 O 1.220528 2.503360 3.538943 3.406726 2.233958 8 C 3.485100 3.189364 2.833215 2.945270 3.348120 9 C 3.766717 2.921142 2.170469 2.829527 3.709372 10 C 2.830093 2.170300 2.921204 3.766614 3.709630 11 C 2.945994 2.833204 3.189768 3.485265 3.348640 12 H 4.571814 4.277398 3.887014 3.967835 4.390608 13 H 3.325870 3.401725 2.888244 2.415978 2.759613 14 H 3.968821 3.887054 4.277640 4.571870 4.391269 15 H 2.416464 2.887925 3.402131 3.326431 2.760418 16 C 4.182771 2.985970 2.635603 3.782641 4.538998 17 C 3.783300 2.635758 2.986083 4.182617 4.539266 18 H 2.953595 2.559479 3.665511 4.455536 4.104718 19 H 4.455997 3.665896 2.560170 2.953595 4.104913 20 H 4.493923 3.268077 3.770679 5.090348 5.412334 21 H 5.090315 3.770456 3.267604 4.492983 5.411832 22 H 2.248357 1.092607 2.234352 3.346079 3.342130 23 H 3.345870 2.234357 1.092583 2.248116 3.341858 6 7 8 9 10 6 O 0.000000 7 O 4.437586 0.000000 8 C 3.471134 4.337269 0.000000 9 C 3.369123 4.836180 1.489790 0.000000 10 C 4.835583 3.370481 2.519136 2.710975 0.000000 11 C 4.336633 3.472863 1.522083 2.519057 1.489818 12 H 4.296905 5.339636 1.126195 2.118151 3.258515 13 H 2.691610 4.173760 1.124017 2.154630 3.294736 14 H 5.338720 4.299275 2.170114 3.258036 2.118322 15 H 4.173765 2.693092 2.179950 3.294753 2.154162 16 C 4.524426 5.165052 2.494396 1.394290 2.393876 17 C 5.164391 4.525678 2.889393 2.393940 1.394406 18 H 5.595879 3.107189 3.506934 3.801449 1.102259 19 H 3.106312 5.596683 2.206150 1.102242 3.801514 20 H 6.110609 5.119969 3.983943 3.394800 2.173021 21 H 5.118486 6.111014 3.471535 2.172826 3.394730 22 H 4.533445 2.931864 4.055515 3.629412 2.422473 23 H 2.931916 4.533044 3.514602 2.423539 3.629790 11 12 13 14 15 11 C 0.000000 12 H 2.170237 0.000000 13 H 2.179953 1.800309 0.000000 14 H 1.126162 2.260969 2.902371 0.000000 15 H 1.123976 2.902462 2.292134 1.800567 0.000000 16 C 2.889172 2.975608 3.395692 3.465485 3.837991 17 C 2.494377 3.466051 3.838300 2.975362 3.395418 18 H 2.206166 4.215024 4.169459 2.593556 2.488473 19 H 3.506962 2.592895 2.489346 4.214442 4.169842 20 H 3.471521 4.493714 4.935512 3.810031 4.313317 21 H 3.983734 3.810307 4.313596 4.493162 4.935194 22 H 3.513898 5.077460 4.422683 4.437292 3.658475 23 H 4.056270 4.438008 3.659448 5.078035 4.423273 16 17 18 19 20 16 C 0.000000 17 C 1.396762 0.000000 18 H 3.396819 2.172373 0.000000 19 H 2.172045 3.396756 4.882488 0.000000 20 H 2.171167 1.099481 2.516377 4.310704 0.000000 21 H 1.099481 2.171112 4.310803 2.515778 2.509366 22 H 3.278941 2.643640 2.502295 4.406702 2.897544 23 H 2.644315 3.279513 4.406546 2.503898 3.893407 21 22 23 21 H 0.000000 22 H 3.892851 0.000000 23 H 2.897806 2.693881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426099 -1.139535 -0.238303 2 6 0 -0.292140 -0.705336 -1.098973 3 6 0 -0.291895 0.704740 -1.099546 4 6 0 -1.425236 1.140067 -0.238770 5 8 0 -2.079014 0.000574 0.272397 6 8 0 -1.884866 2.219268 0.098580 7 8 0 -1.887040 -2.218318 0.098519 8 6 0 0.965927 0.761088 1.438528 9 6 0 1.371381 1.355208 0.133881 10 6 0 1.371006 -1.355767 0.134350 11 6 0 0.966093 -0.760995 1.438900 12 1 0 1.692487 1.130876 2.215498 13 1 0 -0.044937 1.146065 1.744078 14 1 0 1.692957 -1.130093 2.215866 15 1 0 -0.044710 -1.146069 1.744378 16 6 0 2.307377 0.697836 -0.663500 17 6 0 2.307349 -0.698927 -0.663266 18 1 0 1.211384 -2.441471 0.030709 19 1 0 1.212761 2.441017 0.029978 20 1 0 2.916111 -1.255405 -1.390313 21 1 0 2.916015 1.253960 -1.390922 22 1 0 0.066470 -1.347616 -1.906850 23 1 0 0.066246 1.346265 -1.908198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202828 0.8805077 0.6751489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5371570038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo QST2 TS.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) = -0.504193818312E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.48D-03 Max=1.24D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.58D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.80D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55552 -1.45668 -1.44458 -1.36913 -1.23237 Alpha occ. eigenvalues -- -1.19014 -1.18106 -0.97162 -0.89233 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81029 -0.67966 -0.66423 -0.65438 Alpha occ. eigenvalues -- -0.64683 -0.63204 -0.59054 -0.58327 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54280 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48017 -0.46963 -0.45537 -0.45532 -0.44543 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36672 -0.34273 Alpha virt. eigenvalues -- -0.04047 -0.02010 0.03381 0.05259 0.06311 Alpha virt. eigenvalues -- 0.06699 0.09313 0.10605 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19530 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205193 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677327 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264479 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263241 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263229 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151500 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.080719 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080788 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151448 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897123 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892519 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892582 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148941 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148960 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861885 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859914 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859933 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829378 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829385 Mulliken charges: 1 1 C 0.322679 2 C -0.205193 3 C -0.205138 4 C 0.322673 5 O -0.264479 6 O -0.263241 7 O -0.263229 8 C -0.151500 9 C -0.080719 10 C -0.080788 11 C -0.151448 12 H 0.102877 13 H 0.107481 14 H 0.102896 15 H 0.107418 16 C -0.148941 17 C -0.148960 18 H 0.138115 19 H 0.138108 20 H 0.140086 21 H 0.140067 22 H 0.170622 23 H 0.170615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322679 2 C -0.034571 3 C -0.034523 4 C 0.322673 5 O -0.264479 6 O -0.263241 7 O -0.263229 8 C 0.058858 9 C 0.057389 10 C 0.057327 11 C 0.058866 16 C -0.008874 17 C -0.008874 APT charges: 1 1 C 1.155083 2 C -0.135972 3 C -0.135892 4 C 1.154902 5 O -0.819687 6 O -0.718019 7 O -0.718163 8 C -0.063081 9 C -0.119752 10 C -0.119883 11 C -0.062928 12 H 0.058117 13 H 0.057092 14 H 0.058118 15 H 0.057002 16 C -0.156914 17 C -0.156884 18 H 0.098369 19 H 0.098369 20 H 0.140705 21 H 0.140652 22 H 0.094376 23 H 0.094375 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.155083 2 C -0.041596 3 C -0.041517 4 C 1.154902 5 O -0.819687 6 O -0.718019 7 O -0.718163 8 C 0.052127 9 C -0.021383 10 C -0.021515 11 C 0.052191 16 C -0.016262 17 C -0.016179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2716 Y= -0.0013 Z= -1.7799 Tot= 5.5639 N-N= 4.705371570038D+02 E-N=-8.432264173125D+02 KE=-4.714992761154D+01 Exact polarizability: 112.842 0.011 122.729 -7.079 0.003 70.239 Approx polarizability: 87.641 0.014 117.862 -8.113 0.002 51.652 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.4000 -0.9887 -0.3681 -0.0046 0.3286 3.0557 Low frequencies --- 3.6514 60.7888 123.8843 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3509143 16.5398392 8.9832331 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.4000 60.7887 123.8843 Red. masses -- 7.0373 4.4877 7.1625 Frc consts -- 2.7365 0.0098 0.0648 IR Inten -- 97.1995 0.5537 0.0404 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 2 6 0.25 -0.12 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 3 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 4 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 5 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 6 8 -0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 7 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 8 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.04 -0.04 0.00 9 6 -0.32 -0.07 -0.16 0.10 0.04 -0.12 0.15 -0.06 0.03 10 6 -0.32 0.07 -0.16 -0.10 0.04 0.12 -0.15 -0.06 -0.03 11 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.05 -0.04 0.00 12 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 13 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 14 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 15 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 16 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 17 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 18 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 19 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 20 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 21 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 22 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 23 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 0.26 0.13 4 5 6 A A A Frequencies -- 139.2606 167.4489 218.8962 Red. masses -- 8.3602 14.4093 4.4405 Frc consts -- 0.0955 0.2380 0.1254 IR Inten -- 4.1597 0.3697 0.2185 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.08 0.01 0.10 0.00 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.08 -0.01 0.10 0.00 4 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 5 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 6 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 7 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 8 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 9 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 10 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 11 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 12 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 14 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 15 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 16 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 17 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 18 1 -0.18 0.01 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 19 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 20 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 21 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 22 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 23 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 8 9 A A A Frequencies -- 234.6378 257.8357 359.4511 Red. masses -- 3.8329 1.9103 3.0011 Frc consts -- 0.1243 0.0748 0.2285 IR Inten -- 3.3385 0.1314 2.7735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 2 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.14 3 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 4 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.05 5 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 6 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 7 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 8 6 -0.12 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 9 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 10 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 11 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 12 1 -0.22 -0.01 -0.05 0.41 -0.20 -0.14 -0.33 -0.01 0.12 13 1 -0.15 0.01 -0.26 0.27 0.11 0.29 -0.20 0.00 -0.24 14 1 -0.23 0.01 -0.05 -0.40 -0.21 0.14 -0.33 0.01 0.12 15 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 16 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 17 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 18 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 19 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 20 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 21 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 22 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 23 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 10 11 12 A A A Frequencies -- 390.6423 446.6484 500.7927 Red. masses -- 11.0665 7.0459 2.1239 Frc consts -- 0.9950 0.8282 0.3138 IR Inten -- 19.6165 0.0320 0.0456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 2 6 -0.16 0.02 0.11 0.21 -0.02 0.29 0.00 -0.01 0.04 3 6 -0.16 -0.02 0.11 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 4 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 5 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 6 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 7 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 8 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 9 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 10 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 11 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 12 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 13 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 14 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 15 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 16 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 17 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 18 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 19 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 20 1 0.15 0.00 0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 21 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 22 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 23 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.9177 581.9282 601.5019 Red. masses -- 6.2299 5.5743 5.5630 Frc consts -- 1.1303 1.1122 1.1859 IR Inten -- 17.4188 0.4672 1.3296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 2 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 3 6 0.19 -0.14 -0.01 -0.05 0.01 -0.02 0.04 -0.01 0.04 4 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 5 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 6 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 7 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 8 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.02 -0.18 9 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 10 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.04 -0.31 -0.04 11 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 12 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 13 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 14 1 0.05 0.05 -0.08 -0.01 0.14 -0.19 0.22 0.13 -0.24 15 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 16 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 17 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 18 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 19 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 20 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 21 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 22 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 23 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.3466 698.0214 734.4557 Red. masses -- 6.7818 12.1742 6.0728 Frc consts -- 1.8170 3.4949 1.9301 IR Inten -- 9.2927 0.8387 4.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 2 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 3 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 4 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 5 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 6 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 7 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 -0.09 -0.11 -0.02 8 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 9 6 -0.02 -0.13 -0.02 0.01 -0.01 0.00 -0.04 0.00 -0.02 10 6 -0.02 0.13 -0.02 0.01 0.01 0.00 0.04 0.00 0.02 11 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 0.05 -0.02 -0.04 -0.01 0.01 0.01 0.04 0.00 -0.04 13 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 0.05 0.02 -0.04 -0.01 -0.01 0.01 -0.04 0.00 0.04 15 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 16 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 18 1 -0.23 0.17 -0.13 0.01 0.01 0.00 -0.12 0.04 -0.10 19 1 -0.23 -0.17 -0.13 0.01 -0.01 -0.01 0.12 0.04 0.10 20 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 21 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 22 1 -0.29 -0.08 -0.12 0.02 0.25 -0.13 -0.41 0.22 -0.16 23 1 -0.29 0.07 -0.12 0.02 -0.25 -0.13 0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.6679 802.4094 819.7592 Red. masses -- 5.8226 1.1458 1.2141 Frc consts -- 2.0428 0.4347 0.4807 IR Inten -- 7.5366 72.1527 0.3819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 3 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 4 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 9 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 10 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 11 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 12 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 13 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 14 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 15 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 16 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 17 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 18 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 19 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 20 1 0.00 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.02 0.04 21 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.03 0.04 22 1 0.23 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 23 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.6567 892.0122 971.1329 Red. masses -- 1.5097 1.1532 1.4865 Frc consts -- 0.6852 0.5406 0.8260 IR Inten -- 1.2869 13.5802 1.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 2 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 3 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 4 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 5 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 9 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 10 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 11 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 12 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.19 13 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 14 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 15 1 0.03 0.03 0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 16 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 17 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 18 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.00 0.15 19 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.17 0.01 -0.14 20 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 21 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 22 1 -0.02 0.07 -0.01 -0.38 0.09 -0.28 -0.40 0.16 -0.32 23 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 25 26 27 A A A Frequencies -- 976.7849 984.8570 996.8822 Red. masses -- 1.3222 1.4594 2.0527 Frc consts -- 0.7433 0.8340 1.2019 IR Inten -- 0.0565 2.7154 0.1029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 2 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 3 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 4 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 5 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 9 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 10 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 11 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 12 1 0.03 -0.15 0.06 0.03 0.00 -0.04 -0.08 -0.14 0.13 13 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 14 1 0.03 0.15 0.07 -0.03 -0.01 0.04 0.08 -0.14 -0.13 15 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 16 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 17 6 -0.02 -0.01 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 18 1 -0.36 0.06 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.29 19 1 -0.37 -0.05 -0.28 0.16 0.03 0.07 -0.34 0.05 -0.28 20 1 0.21 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 21 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.01 -0.11 0.11 22 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 23 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1563 1063.8470 1068.9182 Red. masses -- 1.6382 2.0732 2.1181 Frc consts -- 1.0827 1.3824 1.4259 IR Inten -- 0.0527 1.9076 18.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 2 6 0.00 0.00 -0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 3 6 0.00 0.00 0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 4 6 0.00 0.00 -0.03 0.00 0.01 0.01 0.03 -0.03 -0.05 5 8 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 6 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 7 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 8 6 -0.13 0.00 0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 9 6 0.06 0.03 0.03 -0.01 0.07 -0.07 -0.01 -0.02 0.00 10 6 -0.06 0.03 -0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 11 6 0.13 0.00 -0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 12 1 0.21 -0.05 -0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 13 1 -0.01 -0.11 0.45 -0.01 0.17 0.08 0.01 0.07 -0.14 14 1 -0.21 -0.04 0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 15 1 0.01 -0.11 -0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 16 6 0.02 0.00 -0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 17 6 -0.02 0.00 0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 18 1 0.16 -0.03 0.17 0.31 -0.08 -0.41 -0.06 0.00 -0.06 19 1 -0.17 -0.03 -0.16 0.30 0.08 -0.41 0.06 0.00 0.06 20 1 -0.13 -0.15 0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 21 1 0.13 -0.15 -0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 22 1 0.22 0.03 0.04 0.12 -0.18 0.15 0.46 0.38 -0.23 23 1 -0.23 0.03 -0.04 0.12 0.18 0.15 -0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9662 1099.3746 1101.8294 Red. masses -- 1.1875 4.8808 1.6996 Frc consts -- 0.8404 3.4756 1.2157 IR Inten -- 3.0781 2.9668 9.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 2 6 -0.05 0.03 0.04 0.22 -0.01 -0.19 -0.04 0.02 -0.01 3 6 -0.05 -0.03 0.04 0.22 0.01 -0.19 0.03 0.02 0.01 4 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 5 8 -0.01 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 6 8 0.01 -0.03 -0.01 -0.06 0.12 0.04 0.00 0.01 0.00 7 8 0.01 0.03 -0.01 -0.06 -0.12 0.04 0.00 0.01 0.00 8 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 9 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.06 -0.08 0.08 10 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 11 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 12 1 0.00 0.11 -0.05 0.00 -0.09 0.03 0.12 0.17 -0.27 13 1 -0.02 -0.03 0.03 0.01 0.00 0.00 0.07 0.26 -0.12 14 1 0.01 -0.11 -0.05 0.00 0.09 0.04 -0.12 0.17 0.27 15 1 -0.02 0.03 0.03 0.01 0.00 0.00 -0.07 0.26 0.12 16 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 17 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 18 1 0.13 -0.01 -0.04 -0.14 0.00 0.08 0.15 -0.11 -0.02 19 1 0.13 0.01 -0.04 -0.15 0.00 0.08 -0.15 -0.11 0.02 20 1 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.15 0.36 -0.20 21 1 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 22 1 0.32 0.56 -0.22 0.37 0.24 -0.33 0.11 -0.09 0.14 23 1 0.31 -0.56 -0.22 0.37 -0.25 -0.34 -0.11 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6105 1167.4887 1182.3387 Red. masses -- 1.1606 1.1564 1.2244 Frc consts -- 0.9211 0.9287 1.0085 IR Inten -- 1.3425 3.2262 0.6734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 9 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 10 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 11 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 12 1 0.09 0.39 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 13 1 -0.09 -0.35 0.30 -0.07 -0.41 0.07 0.02 0.08 0.01 14 1 0.09 -0.38 -0.29 -0.02 0.51 0.18 -0.05 0.10 0.12 15 1 -0.09 0.35 0.29 0.07 -0.41 -0.08 0.02 -0.09 0.01 16 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 17 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 18 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 19 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 20 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 21 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 22 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 23 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.6860 1203.0855 1208.2628 Red. masses -- 1.4780 1.5014 2.0278 Frc consts -- 1.2512 1.2804 1.7442 IR Inten -- 92.1395 0.8592 162.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 2 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 3 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 4 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 5 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 6 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 8 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 9 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 10 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 11 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 13 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 14 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 15 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 16 6 0.00 -0.01 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 17 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 18 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 19 1 -0.31 0.01 0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.42 20 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 21 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 22 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 23 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7459 1303.8060 1335.8788 Red. masses -- 1.1073 2.6312 1.3207 Frc consts -- 1.0076 2.6353 1.3887 IR Inten -- 3.2097 0.0543 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 8 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 9 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 10 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 11 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 12 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 14 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 15 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 16 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 17 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 18 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 19 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 20 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 21 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 22 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 23 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.4416 1401.5503 1409.3470 Red. masses -- 8.1707 1.1167 3.5026 Frc consts -- 9.3205 1.2924 4.0990 IR Inten -- 220.5952 5.3774 1.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 9 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 10 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 11 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 12 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.08 -0.18 0.19 13 1 -0.06 -0.04 -0.12 0.23 0.24 0.39 -0.05 -0.27 0.27 14 1 0.10 0.08 -0.05 0.35 0.26 -0.19 -0.07 0.19 0.19 15 1 -0.06 0.04 -0.13 -0.23 0.25 -0.40 -0.05 0.27 0.27 16 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 17 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 18 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 19 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 20 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.00 21 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 22 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 23 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 46 47 48 A A A Frequencies -- 1415.2009 1442.3250 1470.7688 Red. masses -- 1.1209 2.2868 6.0480 Frc consts -- 1.3227 2.8029 7.7082 IR Inten -- 3.2411 2.8752 95.7152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 5 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 8 6 -0.01 0.04 0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 9 6 0.00 0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 10 6 0.00 -0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 11 6 -0.01 -0.04 0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 12 1 0.35 -0.26 -0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 13 1 -0.23 -0.24 -0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 14 1 0.35 0.25 -0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 15 1 -0.23 0.23 -0.40 0.01 0.33 0.32 -0.02 0.11 0.08 16 6 0.01 0.01 -0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 17 6 0.01 -0.01 -0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 18 1 0.00 -0.01 0.01 0.05 0.07 -0.03 0.13 0.01 0.11 19 1 0.00 0.01 0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 20 1 0.01 0.00 -0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 21 1 0.01 0.00 -0.01 -0.11 0.23 0.07 0.01 0.06 0.06 22 1 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 23 1 0.02 -0.01 -0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1325 1665.7449 1691.8275 Red. masses -- 4.5780 9.5861 8.3905 Frc consts -- 6.4312 15.6714 14.1497 IR Inten -- 1.8868 14.3353 17.1364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 3 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.03 0.03 -0.08 0.00 0.02 0.02 -0.03 -0.01 0.08 9 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 10 6 -0.17 -0.01 0.22 0.11 0.13 -0.17 -0.26 -0.13 0.30 11 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 12 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 13 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 14 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 15 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 16 6 0.09 0.24 -0.08 -0.14 0.44 0.11 -0.25 0.19 0.23 17 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.18 -0.23 18 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 19 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 20 1 0.26 0.15 -0.23 0.08 -0.01 0.00 -0.02 -0.31 -0.03 21 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 22 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 23 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5853 2175.9697 2980.7355 Red. masses -- 13.1567 12.8713 1.0869 Frc consts -- 34.1391 35.9070 5.6898 IR Inten -- 632.1849 201.9334 0.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 8 0.15 -0.34 -0.11 -0.13 0.31 0.10 0.00 0.00 0.00 7 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 12 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.39 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 14 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.33 0.18 -0.38 15 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4091 3071.9882 3073.2318 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8137 5.8265 5.8522 IR Inten -- 17.0756 11.6560 4.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.06 0.00 0.02 -0.02 0.02 0.04 0.01 -0.03 -0.03 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 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.02 -0.03 0.03 12 1 -0.34 -0.19 -0.39 -0.32 -0.14 -0.31 0.29 0.13 0.29 13 1 -0.38 0.16 0.13 0.53 -0.19 -0.14 -0.46 0.16 0.12 14 1 -0.35 0.19 -0.39 -0.28 0.12 -0.28 -0.32 0.15 -0.32 15 1 -0.38 -0.16 0.14 0.47 0.17 -0.13 0.52 0.19 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3165.1955 3166.3709 3186.7061 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4460 IR Inten -- 57.5429 4.8220 32.4913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.03 0.04 17 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 18 1 0.11 0.72 0.07 0.10 0.64 0.06 0.02 0.11 0.01 19 1 -0.10 0.65 -0.06 0.11 -0.71 0.07 -0.02 0.11 -0.01 20 1 0.06 -0.06 -0.08 0.08 -0.07 -0.09 -0.39 0.35 0.46 21 1 -0.06 -0.05 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 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 -- 3196.9041 3224.3583 3230.4579 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5413 6.6191 6.6841 IR Inten -- 59.2598 46.3396 82.7887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.03 -0.04 0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.14 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 19 1 -0.02 0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 20 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 -0.01 0.02 0.02 0.24 -0.42 -0.53 -0.23 0.41 0.51 23 1 -0.01 -0.02 0.02 -0.23 -0.41 0.51 -0.24 -0.42 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 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 -- 1478.953202049.659882673.10118 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04226 0.03240 Rotational constants (GHZ): 1.22028 0.88051 0.67515 1 imaginary frequencies ignored. Zero-point vibrational energy 486502.5 (Joules/Mol) 116.27689 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.46 178.24 200.36 240.92 314.94 (Kelvin) 337.59 370.97 517.17 562.05 642.63 720.53 798.40 837.26 865.43 970.23 1004.30 1056.72 1110.26 1154.49 1179.45 1262.75 1283.40 1397.24 1405.37 1416.99 1434.29 1523.89 1530.64 1537.93 1576.85 1581.75 1585.28 1669.86 1679.75 1701.12 1724.64 1730.97 1738.42 1788.03 1875.88 1922.03 2001.97 2016.52 2027.73 2036.16 2075.18 2116.11 2221.66 2396.63 2434.16 3019.39 3130.73 4288.61 4321.23 4419.90 4421.69 4554.00 4555.70 4584.95 4599.63 4639.13 4647.90 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196244 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.280 26.398 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165598D-68 -68.780946 -158.373980 Total V=0 0.282165D+17 16.450503 37.878682 Vib (Bot) 0.174007D-82 -82.759434 -190.560638 Vib (Bot) 1 0.339675D+01 0.531063 1.222818 Vib (Bot) 2 0.164808D+01 0.216977 0.499609 Vib (Bot) 3 0.146040D+01 0.164472 0.378710 Vib (Bot) 4 0.120450D+01 0.080808 0.186066 Vib (Bot) 5 0.904059D+00 -0.043803 -0.100860 Vib (Bot) 6 0.837697D+00 -0.076913 -0.177099 Vib (Bot) 7 0.754115D+00 -0.122562 -0.282210 Vib (Bot) 8 0.510105D+00 -0.292341 -0.673140 Vib (Bot) 9 0.459368D+00 -0.337839 -0.777904 Vib (Bot) 10 0.384985D+00 -0.414556 -0.954551 Vib (Bot) 11 0.327955D+00 -0.484186 -1.114879 Vib (Bot) 12 0.281467D+00 -0.550573 -1.267741 Vib (Bot) 13 0.261351D+00 -0.582775 -1.341889 Vib (Bot) 14 0.247861D+00 -0.605791 -1.394886 Vib (V=0) 0.296493D+03 2.472015 5.692024 Vib (V=0) 1 0.393335D+01 0.594762 1.369491 Vib (V=0) 2 0.222225D+01 0.346794 0.798522 Vib (V=0) 3 0.204362D+01 0.310400 0.714723 Vib (V=0) 4 0.180416D+01 0.256274 0.590094 Vib (V=0) 5 0.153311D+01 0.185574 0.427300 Vib (V=0) 6 0.147557D+01 0.168960 0.389044 Vib (V=0) 7 0.140481D+01 0.147619 0.339905 Vib (V=0) 8 0.121429D+01 0.084322 0.194157 Vib (V=0) 9 0.117898D+01 0.071508 0.164653 Vib (V=0) 10 0.113104D+01 0.053479 0.123139 Vib (V=0) 11 0.109796D+01 0.040586 0.093453 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024512 0.056441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101900D+07 6.008172 13.834328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018880 -0.000091121 0.000030485 2 6 0.000014571 0.000043984 0.000023577 3 6 -0.000038339 0.000023104 -0.000003490 4 6 0.000003937 -0.000007642 -0.000045184 5 8 0.000018293 -0.000074185 -0.000033951 6 8 0.000015147 0.000003606 0.000058171 7 8 -0.000000946 0.000003744 0.000008101 8 6 0.000007283 -0.000040874 -0.000026118 9 6 -0.000068042 0.000110468 -0.000039501 10 6 -0.000033769 0.000018973 -0.000030596 11 6 0.000007764 -0.000021112 0.000046524 12 1 0.000004314 -0.000003329 0.000014962 13 1 -0.000000914 -0.000005023 0.000019581 14 1 0.000011470 0.000009842 0.000020956 15 1 -0.000008324 0.000027067 -0.000036104 16 6 0.000058146 -0.000037526 0.000040403 17 6 -0.000001200 0.000056627 -0.000009586 18 1 0.000017412 -0.000032434 -0.000032754 19 1 -0.000008029 0.000009893 -0.000016255 20 1 -0.000006662 0.000008028 0.000010553 21 1 0.000000847 -0.000011032 0.000005303 22 1 -0.000023602 0.000028187 0.000010641 23 1 0.000011764 -0.000019247 -0.000015718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110468 RMS 0.000032220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085603 RMS 0.000015286 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 --- -0.06521 0.00108 0.00314 0.00579 0.00682 Eigenvalues --- 0.00934 0.01149 0.01160 0.01346 0.01624 Eigenvalues --- 0.01709 0.01963 0.02140 0.02398 0.02563 Eigenvalues --- 0.02625 0.03063 0.03289 0.03418 0.03520 Eigenvalues --- 0.03673 0.03750 0.04090 0.04435 0.04637 Eigenvalues --- 0.04944 0.05048 0.05986 0.06081 0.07827 Eigenvalues --- 0.08254 0.08601 0.09890 0.10999 0.11040 Eigenvalues --- 0.11667 0.12386 0.15076 0.15612 0.22000 Eigenvalues --- 0.27386 0.28508 0.29746 0.30893 0.31521 Eigenvalues --- 0.32444 0.34192 0.35106 0.35350 0.35662 Eigenvalues --- 0.36327 0.37021 0.37157 0.37646 0.38641 Eigenvalues --- 0.39648 0.40524 0.49065 0.52933 0.58418 Eigenvalues --- 0.66903 1.17130 1.18254 Eigenvectors required to have negative eigenvalues: R9 R6 R5 D15 R18 1 0.57015 0.52519 -0.14600 -0.14200 -0.12935 R25 R21 D19 D71 D78 1 0.12808 -0.12757 0.12345 -0.11993 -0.11984 Angle between quadratic step and forces= 62.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058303 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81255 -0.00009 0.00000 -0.00028 -0.00028 2.81227 R2 2.66375 0.00001 0.00000 0.00007 0.00007 2.66382 R3 2.30646 0.00000 0.00000 0.00001 0.00001 2.30648 R4 4.56646 0.00001 0.00000 -0.00042 -0.00042 4.56603 R5 2.66466 0.00002 0.00000 0.00006 0.00006 2.66472 R6 4.10127 0.00001 0.00000 0.00018 0.00018 4.10145 R7 2.06473 -0.00001 0.00000 -0.00005 -0.00005 2.06467 R8 2.81240 -0.00005 0.00000 -0.00012 -0.00012 2.81227 R9 4.10159 -0.00003 0.00000 -0.00014 -0.00014 4.10146 R10 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R11 2.66389 -0.00004 0.00000 -0.00006 -0.00006 2.66382 R12 2.30650 -0.00004 0.00000 -0.00003 -0.00003 2.30648 R13 5.21643 -0.00002 0.00000 -0.00447 -0.00447 5.21196 R14 2.81529 -0.00003 0.00000 -0.00005 -0.00005 2.81524 R15 2.87632 0.00002 0.00000 -0.00001 -0.00001 2.87632 R16 2.12820 -0.00001 0.00000 -0.00005 -0.00005 2.12815 R17 2.12409 -0.00001 0.00000 0.00000 0.00000 2.12409 R18 2.63483 0.00007 0.00000 0.00016 0.00016 2.63499 R19 2.08293 0.00001 0.00000 0.00001 0.00001 2.08295 R20 2.81535 -0.00004 0.00000 -0.00010 -0.00010 2.81524 R21 2.63505 -0.00005 0.00000 -0.00006 -0.00006 2.63499 R22 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R23 2.12814 -0.00001 0.00000 0.00001 0.00001 2.12815 R24 2.12401 0.00000 0.00000 0.00008 0.00008 2.12409 R25 2.63950 -0.00001 0.00000 0.00000 0.00000 2.63950 R26 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R27 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 A1 1.90335 -0.00001 0.00000 -0.00005 -0.00005 1.90330 A2 2.35346 0.00000 0.00000 0.00011 0.00011 2.35357 A3 1.61052 0.00003 0.00000 0.00126 0.00126 1.61178 A4 2.02637 0.00000 0.00000 -0.00006 -0.00006 2.02631 A5 1.55787 -0.00001 0.00000 0.00012 0.00012 1.55799 A6 1.86722 0.00000 0.00000 0.00004 0.00004 1.86726 A7 1.73940 -0.00002 0.00000 -0.00124 -0.00124 1.73816 A8 2.10151 -0.00001 0.00000 0.00004 0.00004 2.10155 A9 1.87527 -0.00001 0.00000 -0.00011 -0.00011 1.87516 A10 2.19874 0.00000 0.00000 0.00004 0.00004 2.19878 A11 1.56329 0.00002 0.00000 0.00094 0.00094 1.56423 A12 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A13 1.87506 0.00001 0.00000 0.00010 0.00010 1.87516 A14 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A15 1.73882 -0.00002 0.00000 -0.00066 -0.00066 1.73816 A16 2.10128 0.00000 0.00000 0.00028 0.00028 2.10155 A17 1.56423 0.00000 0.00000 -0.00001 -0.00001 1.56423 A18 1.90335 -0.00001 0.00000 -0.00006 -0.00006 1.90330 A19 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A20 2.02624 0.00001 0.00000 0.00008 0.00008 2.02631 A21 1.88347 0.00001 0.00000 0.00004 0.00004 1.88351 A22 1.75926 0.00003 0.00000 0.00160 0.00160 1.76086 A23 1.98120 0.00000 0.00000 0.00005 0.00005 1.98125 A24 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A25 1.92434 -0.00001 0.00000 -0.00018 -0.00018 1.92416 A26 1.90510 0.00000 0.00000 0.00004 0.00004 1.90514 A27 1.92041 0.00000 0.00000 -0.00010 -0.00010 1.92031 A28 1.85480 0.00001 0.00000 0.00024 0.00024 1.85503 A29 1.74120 0.00002 0.00000 0.00063 0.00063 1.74184 A30 1.61896 -0.00002 0.00000 -0.00044 -0.00044 1.61852 A31 1.70255 0.00000 0.00000 0.00008 0.00008 1.70264 A32 2.08920 -0.00002 0.00000 -0.00013 -0.00013 2.08907 A33 2.02221 0.00000 0.00000 -0.00012 -0.00012 2.02209 A34 2.10266 0.00001 0.00000 0.00015 0.00015 2.10281 A35 1.74130 0.00001 0.00000 0.00053 0.00053 1.74184 A36 1.61917 -0.00002 0.00000 -0.00064 -0.00064 1.61852 A37 1.70196 0.00001 0.00000 0.00067 0.00067 1.70263 A38 2.08901 0.00001 0.00000 0.00006 0.00006 2.08907 A39 2.02217 0.00000 0.00000 -0.00008 -0.00008 2.02209 A40 2.10301 -0.00001 0.00000 -0.00019 -0.00019 2.10281 A41 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A42 1.90497 0.00001 0.00000 0.00017 0.00017 1.90514 A43 1.92045 0.00000 0.00000 -0.00014 -0.00014 1.92031 A44 1.87325 -0.00001 0.00000 -0.00025 -0.00025 1.87300 A45 1.92371 0.00000 0.00000 0.00045 0.00045 1.92416 A46 1.85527 0.00000 0.00000 -0.00024 -0.00024 1.85503 A47 1.86521 -0.00003 0.00000 -0.00083 -0.00083 1.86438 A48 1.95575 -0.00003 0.00000 -0.00034 -0.00034 1.95541 A49 2.06163 -0.00002 0.00000 -0.00011 -0.00011 2.06152 A50 2.10773 0.00001 0.00000 0.00006 0.00006 2.10780 A51 2.10126 0.00001 0.00000 0.00003 0.00003 2.10129 A52 2.06141 0.00002 0.00000 0.00011 0.00011 2.06152 A53 2.10788 -0.00001 0.00000 -0.00008 -0.00008 2.10780 A54 2.10134 -0.00001 0.00000 -0.00006 -0.00006 2.10129 D1 -0.00928 0.00000 0.00000 -0.00064 -0.00064 -0.00992 D2 1.94049 -0.00001 0.00000 -0.00124 -0.00124 1.93924 D3 -2.68071 0.00000 0.00000 -0.00088 -0.00088 -2.68159 D4 3.12937 0.00000 0.00000 -0.00062 -0.00062 3.12875 D5 -1.20405 -0.00001 0.00000 -0.00122 -0.00122 -1.20527 D6 0.45794 0.00000 0.00000 -0.00085 -0.00085 0.45709 D7 -1.56173 0.00001 0.00000 0.00080 0.00080 -1.56093 D8 2.05002 0.00000 0.00000 0.00057 0.00057 2.05060 D9 0.01460 0.00001 0.00000 0.00153 0.00153 0.01613 D10 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0.00000 -0.00007 -0.00007 -2.97995 D29 1.19554 -0.00001 0.00000 -0.00007 -0.00007 1.19547 D30 -0.92073 0.00000 0.00000 0.00015 0.00015 -0.92058 D31 0.00851 0.00001 0.00000 0.00141 0.00141 0.00992 D32 -3.13102 0.00002 0.00000 0.00227 0.00227 -3.12875 D33 -1.94081 0.00001 0.00000 0.00156 0.00156 -1.93924 D34 1.20285 0.00002 0.00000 0.00242 0.00242 1.20527 D35 2.67968 0.00001 0.00000 0.00191 0.00191 2.68159 D36 -0.45985 0.00002 0.00000 0.00276 0.00276 -0.45708 D37 -1.07174 0.00002 0.00000 0.00012 0.00012 -1.07162 D38 1.03617 0.00000 0.00000 -0.00002 -0.00002 1.03615 D39 -3.13105 0.00001 0.00000 0.00007 0.00007 -3.13099 D40 0.87145 0.00001 0.00000 -0.00011 -0.00011 0.87134 D41 2.97936 0.00000 0.00000 -0.00025 -0.00025 2.97911 D42 -1.18787 0.00001 0.00000 -0.00017 -0.00017 -1.18803 D43 2.97984 0.00001 0.00000 0.00011 0.00011 2.97995 D44 -1.19544 0.00000 0.00000 -0.00003 -0.00003 -1.19547 D45 0.92052 0.00001 0.00000 0.00005 0.00005 0.92058 D46 -0.01432 -0.00001 0.00000 -0.00181 -0.00181 -0.01613 D47 1.08263 0.00001 0.00000 -0.00004 -0.00004 1.08260 D48 3.12565 -0.00002 0.00000 -0.00249 -0.00249 3.12316 D49 -2.06059 0.00000 0.00000 -0.00071 -0.00071 -2.06130 D50 -0.32438 -0.00001 0.00000 -0.00012 -0.00012 -0.32450 D51 1.15244 -0.00001 0.00000 -0.00064 -0.00064 1.15180 D52 -0.57338 0.00000 0.00000 -0.00046 -0.00046 -0.57385 D53 2.95692 0.00000 0.00000 -0.00024 -0.00024 2.95669 D54 -3.02422 -0.00001 0.00000 -0.00057 -0.00057 -3.02479 D55 1.53315 0.00000 0.00000 -0.00040 -0.00040 1.53275 D56 -1.21973 0.00000 0.00000 -0.00017 -0.00017 -1.21990 D57 -1.01124 -0.00001 0.00000 -0.00040 -0.00040 -1.01165 D58 -2.73706 0.00001 0.00000 -0.00023 -0.00023 -2.73729 D59 0.79324 0.00001 0.00000 0.00000 0.00000 0.79324 D60 -0.00051 0.00001 0.00000 0.00051 0.00051 0.00000 D61 2.08808 0.00000 0.00000 0.00030 0.00030 2.08838 D62 -2.16558 0.00001 0.00000 0.00003 0.00004 -2.16554 D63 -2.08886 0.00001 0.00000 0.00048 0.00048 -2.08838 D64 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D65 2.02926 0.00000 0.00000 0.00000 0.00000 2.02926 D66 2.16531 0.00000 0.00000 0.00023 0.00023 2.16554 D67 -2.02929 -0.00001 0.00000 0.00002 0.00002 -2.02927 D68 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D69 -1.19622 -0.00001 0.00000 -0.00020 -0.00020 -1.19642 D70 1.77636 -0.00001 0.00000 -0.00032 -0.00032 1.77605 D71 0.59942 0.00000 0.00000 0.00026 0.00026 0.59968 D72 -2.71118 0.00000 0.00000 0.00013 0.00013 -2.71104 D73 -2.94899 0.00000 0.00000 -0.00005 -0.00005 -2.94904 D74 0.02359 0.00000 0.00000 -0.00017 -0.00017 0.02342 D75 -1.15181 0.00001 0.00000 0.00001 0.00001 -1.15180 D76 3.02481 0.00000 0.00000 -0.00002 -0.00002 3.02479 D77 1.01148 0.00001 0.00000 0.00017 0.00017 1.01165 D78 0.57426 0.00000 0.00000 -0.00041 -0.00041 0.57385 D79 -1.53230 -0.00001 0.00000 -0.00044 -0.00044 -1.53274 D80 2.73755 0.00000 0.00000 -0.00026 -0.00026 2.73730 D81 -2.95566 -0.00001 0.00000 -0.00103 -0.00103 -2.95669 D82 1.22096 -0.00002 0.00000 -0.00106 -0.00106 1.21991 D83 -0.79237 -0.00001 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 14:45:18 2016.