Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2004. 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 10-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity ------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33691 1.22401 1.00766 H 2.28039 1.42289 0.47766 C 0.27794 0.68412 0.38308 H 0.3019 0.42362 -0.6851 C -0.95026 0.42428 1.10761 H -1.74093 -0.13188 0.58323 C -1.10014 0.8527 2.37134 H -2.02675 0.67179 2.9364 C -0.05548 1.63356 3.07778 H -0.38871 2.70896 3.09961 H 0.00511 1.29286 4.14657 C 1.32922 1.54769 2.45518 H 1.92841 0.75556 2.98577 H 1.86336 2.52186 2.62174 H 2.18923 -0.65935 2.65629 C 1.21698 -0.9675 2.27035 C 0.05081 -1.18313 2.9126 H -0.19817 -1.10119 3.97112 C -0.96883 -1.59146 1.8948 O -2.14649 -1.89339 1.93704 O -0.34873 -1.60558 0.62945 C 0.99663 -1.22824 0.81232 O 1.69826 -1.1831 -0.1804 Add virtual bond connecting atoms H15 and H13 Dist= 2.79D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07379 1.28968 0.09032 H 1.0646 2.4071 0.12924 C 0.99401 0.67166 1.45764 H 0.94789 1.31486 2.34097 C 0.99392 -0.67226 1.45741 H 0.94757 -1.3158 2.34048 C 1.07396 -1.28969 0.08981 H 1.06497 -2.40712 0.12823 C 2.35411 -0.76291 -0.57779 H 3.2418 -1.15072 -0.01708 H 2.4171 -1.15337 -1.62483 C 2.35396 0.76345 -0.57772 H 2.41642 1.15398 -1.62478 H 3.24178 1.15151 -0.01741 H -0.02693 1.18224 -1.79298 C -0.103 0.77445 -0.75123 C -0.10294 -0.77426 -0.75152 H -0.027 -1.18168 -1.79341 C -1.45366 -1.1426 -0.18267 O -2.00163 -2.20942 0.03989 O -2.20519 -0.00009 0.10781 C -1.45381 1.1426 -0.18256 O -2.00197 2.20932 0.03999 Iteration 1 RMS(Cart)= 0.08878228 RMS(Int)= 0.81033321 Iteration 2 RMS(Cart)= 0.06706425 RMS(Int)= 0.80898493 Iteration 3 RMS(Cart)= 0.04120726 RMS(Int)= 0.81302290 Iteration 4 RMS(Cart)= 0.03041628 RMS(Int)= 0.81598176 Iteration 5 RMS(Cart)= 0.00708188 RMS(Int)= 0.81743284 Iteration 6 RMS(Cart)= 0.00374920 RMS(Int)= 0.81807678 Iteration 7 RMS(Cart)= 0.00171611 RMS(Int)= 0.81836407 Iteration 8 RMS(Cart)= 0.00079283 RMS(Int)= 0.81849414 Iteration 9 RMS(Cart)= 0.00036978 RMS(Int)= 0.81855383 Iteration 10 RMS(Cart)= 0.00017339 RMS(Int)= 0.81858151 Iteration 11 RMS(Cart)= 0.00008156 RMS(Int)= 0.81859443 Iteration 12 RMS(Cart)= 0.00003845 RMS(Int)= 0.81860050 Iteration 13 RMS(Cart)= 0.00001815 RMS(Int)= 0.81860335 Iteration 14 RMS(Cart)= 0.00000857 RMS(Int)= 0.81860470 Iteration 15 RMS(Cart)= 0.00000405 RMS(Int)= 0.81860534 Iteration 16 RMS(Cart)= 0.00000192 RMS(Int)= 0.81860564 Iteration 17 RMS(Cart)= 0.00000091 RMS(Int)= 0.81860578 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.81860585 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.81860588 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.81860589 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.81860590 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.81860590 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.81860591 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.81860591 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.81860591 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.81860591 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0792 2.0961 0.0169 0.0169 1.0000 2 2.5375 2.7005 0.1510 0.1630 1.0792 3 2.8030 2.8449 0.0507 0.0419 0.8277 4 4.7849 3.8757 -0.9414 -0.9093 0.9658 5 2.0782 2.0725 -0.0057 -0.0057 6 2.7391 2.6522 -0.0997 -0.0869 0.8718 7 2.0782 2.0725 -0.0057 -0.0057 8 2.5375 2.6868 0.1511 0.1493 0.9884 9 2.0792 2.0961 0.0169 0.0169 1.0000 10 2.8030 2.8426 0.0506 0.0396 0.7829 11 4.5362 3.7410 -0.8170 -0.7953 0.9734 12 2.1279 2.1215 -0.0064 -0.0064 13 2.1229 2.1190 -0.0039 -0.0039 14 2.8736 2.8664 0.0054 -0.0072 15 2.1279 2.0755 -0.0064 -0.0525 16 2.1229 2.1190 -0.0039 -0.0039 17 2.7892 3.6767 0.9196 0.8874 0.9650 18 2.0607 2.1090 0.0291 0.0483 1.6591 19 2.5486 2.6886 0.1890 0.1400 0.7405 20 2.8298 2.8294 0.0130 -0.0004 -0.0288 21 2.0607 2.0898 0.0291 0.0291 1.0000 22 2.8297 2.8265 0.0130 -0.0032 -0.2497 23 2.2988 2.3020 0.0031 0.0031 24 2.6630 2.6912 -0.0105 0.0282 -2.6788 25 2.6630 2.6930 -0.0105 0.0300 -2.8588 26 2.2988 2.3019 0.0031 0.0031 27 2.1234 2.0813 -0.0820 -0.0421 0.5137 28 2.0209 1.9682 -0.0387 -0.0527 1.3617 29 2.0234 1.9851 -0.0485 -0.0383 0.7886 30 2.1384 2.1369 -0.1320 -0.0014 0.0109 31 1.4168 1.6051 0.2398 0.1883 0.7851 32 1.2682 1.5441 0.2959 0.2760 0.9326 33 2.1292 2.1053 -0.0201 -0.0239 1.1892 34 2.1035 2.0599 -0.0545 -0.0435 0.7994 35 2.0505 2.1144 0.0746 0.0639 0.8571 36 2.0505 2.1289 0.0746 0.0784 1.0508 37 2.1035 2.0492 -0.0545 -0.0542 0.9944 38 2.1292 2.1046 -0.0201 -0.0246 1.2259 39 2.1234 2.1001 -0.0820 -0.0232 0.2834 40 2.1384 2.1167 -0.1320 -0.0216 0.1639 41 1.4587 1.6349 0.2189 0.1762 0.8052 42 2.0209 1.9525 -0.0387 -0.0684 1.7683 43 1.7199 1.8071 0.1032 0.0872 0.8447 44 1.5722 1.7245 0.1440 0.1523 1.0581 45 1.8792 1.8981 0.0109 0.0189 1.7331 46 1.9086 1.8947 0.0012 -0.0139 47 2.0005 1.9720 -0.0400 -0.0285 0.7132 48 1.8620 1.8724 0.0084 0.0103 49 1.9085 1.9333 0.0081 0.0248 50 1.9000 1.8904 0.0136 -0.0095 -0.7020 51 2.0005 1.9854 -0.0401 -0.0151 0.3759 52 1.8792 1.8739 0.0159 -0.0053 -0.3370 53 1.9086 1.8897 -0.0037 -0.0189 54 1.9085 1.9403 0.0093 0.0318 55 1.9000 1.9027 0.0124 0.0027 0.2203 56 1.8620 1.8676 0.0083 0.0055 57 2.2959 1.9016 -0.3562 -0.3942 1.1066 58 1.7643 1.7249 -0.0969 -0.0394 0.4067 59 1.4603 1.6168 0.2261 0.1565 0.6921 60 2.0007 1.9839 -0.0439 -0.0168 0.3837 61 1.2368 1.5783 0.3712 0.3416 0.9204 62 2.2752 2.1716 -0.1662 -0.1035 0.6230 63 2.1235 2.1150 -0.1126 -0.0085 0.0754 64 1.8845 1.8721 -0.0338 -0.0124 0.3671 65 1.7433 1.8191 0.0849 0.0758 0.8937 66 1.6165 1.7426 0.1481 0.1261 0.8520 67 1.3197 1.5756 0.3296 0.2559 0.7762 68 2.2753 2.1983 -0.1662 -0.0770 0.4630 69 1.8846 1.8853 -0.0339 0.0007 -0.0204 70 2.1233 2.0868 -0.1124 -0.0364 0.3240 71 2.3508 2.3599 -0.0138 0.0091 -0.6578 72 1.8896 1.8715 0.0245 -0.0181 -0.7382 73 2.0428 2.0471 -0.0108 0.0043 -0.3987 74 1.8764 1.9163 0.0185 0.0399 2.1597 75 1.8896 1.8771 0.0244 -0.0125 -0.5136 76 2.3507 2.3581 -0.0138 0.0074 -0.5377 77 2.0428 2.0477 -0.0108 0.0049 -0.4585 78 -0.0082 0.0577 -0.0021 0.0659 79 3.1343 3.1099 0.0002 -0.0244 80 -3.1136 2.7075 2.6216 5.8211 2.2204 81 0.0289 -0.5235 -0.5177 -0.5524 1.0671 82 -2.0170 -2.0147 -0.0655 0.0023 -0.0356 83 1.1255 1.0375 -0.0631 -0.0880 1.3933 84 2.8613 2.9895 0.1256 0.1282 1.0206 85 -1.2942 -1.1392 0.1223 0.1550 1.2670 86 0.7225 0.8715 0.1390 0.1490 1.0716 87 -0.3145 0.3111 0.6377 0.6257 0.9812 88 1.8131 2.4656 0.6344 0.6525 1.0286 89 -2.4533 -1.8068 0.6511 0.6465 0.9929 90 -1.4851 -1.2834 0.2081 0.2018 0.9698 91 0.6426 0.8711 0.2048 0.2285 1.1162 92 2.6593 2.8819 0.2215 0.2225 1.0048 93 0.8396 0.8477 0.1002 0.0081 0.0805 94 3.1391 3.1105 -3.1228 -0.0286 0.0092 95 -1.3717 -1.2684 0.1436 0.1033 0.7195 96 2.9516 2.9998 -3.0196 0.0482 -0.0160 97 -1.0322 -1.0206 0.0406 0.0116 0.2843 98 0.7402 0.8837 0.1654 0.1435 0.8674 99 -1.0941 -1.1470 0.0107 -0.0528 -4.9458 100 1.2053 1.1158 -0.0707 -0.0895 1.2666 101 2.9777 3.0201 0.0541 0.0424 0.7841 102 -3.0114 -3.0004 3.0736 0.0110 0.0036 103 0.1293 0.1092 -0.0645 -0.0201 0.3118 104 0.1311 0.0513 -0.0654 -0.0798 1.2190 105 -3.0114 -3.1223 -0.0619 -0.1109 1.7898 106 3.1343 3.1040 -3.1348 -0.0304 0.0097 107 0.0289 0.4971 0.4886 0.4682 0.9584 108 -1.4717 -1.2939 0.2360 0.1777 0.7530 109 -0.0082 -0.0691 0.0101 -0.0609 -6.0056 110 -3.1136 -2.6760 0.4919 0.4376 0.8897 111 1.6690 1.8161 0.2393 0.1471 0.6148 112 1.8131 1.4812 -0.3312 -0.3320 1.0022 113 -2.4533 -2.7702 -0.3145 -0.3169 1.0076 114 -0.3145 -0.6730 -0.3233 -0.3584 1.1087 115 -1.2943 -1.1666 0.1466 0.1276 0.8709 116 0.7225 0.8652 0.1633 0.1427 0.8738 117 2.8613 2.9624 -2.9871 0.1012 -0.0339 118 -3.0315 -3.0604 -0.0357 -0.0290 0.8115 119 -1.0147 -1.0286 -0.0190 -0.0139 0.7339 120 1.1241 1.0686 -0.0277 -0.0554 1.9982 121 1.0648 1.0467 -0.0569 -0.0181 0.3187 122 -2.9187 -2.9465 3.0033 -0.0278 -0.0093 123 -0.7885 -0.8502 -0.1411 -0.0617 0.4372 124 -3.1040 -3.1001 3.1053 0.0039 0.0013 125 -0.8043 -0.8101 -0.1177 -0.0058 0.0495 126 1.3258 1.2862 -0.1205 -0.0397 0.3292 127 -1.0774 -1.0903 0.0068 -0.0129 128 1.2223 1.1997 -0.0746 -0.0226 0.3034 129 -2.9308 -2.9872 -0.0774 -0.0565 0.7296 130 0.4348 0.2520 -0.2172 -0.1828 0.8413 131 -1.6769 -1.8659 -0.2171 -0.1890 0.8705 132 2.5782 2.3627 -0.2401 -0.2155 0.8974 133 -1.6769 -1.8826 -0.2102 -0.2057 0.9787 134 2.4947 2.2828 -0.2101 -0.2119 1.0089 135 0.4665 0.2281 -0.2330 -0.2384 1.0230 136 2.5782 2.3517 -0.2332 -0.2265 0.9714 137 0.4665 0.2338 -0.2331 -0.2327 0.9986 138 -1.5616 -1.8208 -0.2560 -0.2592 1.0124 139 -0.4899 -0.5386 -0.0243 -0.0487 2.0073 140 1.6939 1.6433 -0.0577 -0.0506 0.8776 141 -2.5372 -2.5641 -0.0328 -0.0269 0.8214 142 -0.6825 -0.4044 0.3333 0.2781 0.8343 143 -1.2576 -1.3563 -0.1504 -0.0987 0.6560 144 1.8839 2.3673 0.4244 0.4834 1.1391 145 -0.0225 0.0052 0.0112 0.0277 2.4688 146 -1.8037 -1.9791 -0.1575 -0.1753 1.1130 147 1.3381 1.6638 0.3920 0.3257 0.8307 148 1.7808 1.9456 0.1689 0.1648 0.9758 149 -0.0004 -0.0387 0.0001 -0.0382 150 3.1414 -2.6790 -2.5919 -5.8204 2.2456 151 -1.3608 -1.7109 -0.3809 -0.3502 0.9195 152 3.1412 2.5880 -0.5496 -0.5532 1.0066 153 -0.0001 -0.0524 0.0000 -0.0522 154 -1.9296 -1.9395 -0.0833 -0.0099 0.1192 155 1.2121 1.1795 -0.0699 -0.0325 0.4654 156 -3.1415 2.7145 2.5981 5.8560 2.2540 157 0.0002 -0.4496 -0.5301 -0.4498 0.8484 158 0.0001 0.0677 -0.0091 0.0677 159 -3.1414 -3.0964 0.0043 0.0451 160 -1.4674 -1.1778 0.1976 0.2896 1.4652 161 1.6741 1.8526 0.2111 0.1785 0.8454 162 -3.1414 -3.0116 3.1373 0.1297 0.0414 163 0.0002 0.0188 0.0092 0.0186 164 0.0005 0.5936 0.5300 0.5931 1.1192 165 -3.1412 -2.6591 0.5434 0.4820 0.8870 166 -0.0001 0.0247 -0.0154 0.0248 -1.6086 167 3.1414 3.0783 -0.0045 -0.0632 168 0.0000 -0.0568 0.0154 -0.0568 -3.6892 169 3.1416 3.1027 -3.1370 -0.0389 0.0124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1092 1.1003 1.1181 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.429 1.3428 1.5026 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.5055 1.4833 1.5369 calculate D2E/DX2 analyti! ! R4 R(1,16) 2.0509 2.5321 1.5357 calculate D2E/DX2 analyti! ! R5 R(3,4) 1.0967 1.0997 1.0937 calculate D2E/DX2 analyti! ! R6 R(3,5) 1.4035 1.4495 1.3439 calculate D2E/DX2 analyti! ! R7 R(5,6) 1.0967 1.0997 1.0937 calculate D2E/DX2 analyti! ! R8 R(5,7) 1.4218 1.3428 1.5026 calculate D2E/DX2 analyti! ! R9 R(7,8) 1.1092 1.1003 1.1181 calculate D2E/DX2 analyti! ! R10 R(7,9) 1.5043 1.4833 1.5369 calculate D2E/DX2 analyti! ! R11 R(7,17) 1.9796 2.4005 1.5358 calculate D2E/DX2 analyti! ! R12 R(9,10) 1.1227 1.1261 1.1193 calculate D2E/DX2 analyti! ! R13 R(9,11) 1.1213 1.1234 1.1193 calculate D2E/DX2 analyti! ! R14 R(9,12) 1.5168 1.5206 1.5264 calculate D2E/DX2 analyti! ! R15 R(12,13) 1.0983 1.1261 1.1193 calculate D2E/DX2 analyti! ! R16 R(12,14) 1.1213 1.1234 1.1193 calculate D2E/DX2 analyti! ! R17 R(13,15) 1.9456 1.476 2.4493 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.1161 1.0905 1.1213 calculate D2E/DX2 analyti! ! R19 R(16,17) 1.4227 1.3487 1.5487 calculate D2E/DX2 analyti! ! R20 R(16,22) 1.4973 1.4975 1.5112 calculate D2E/DX2 analyti! ! R21 R(17,18) 1.1059 1.0905 1.1213 calculate D2E/DX2 analyti! ! R22 R(17,19) 1.4957 1.4974 1.5112 calculate D2E/DX2 analyti! ! R23 R(19,20) 1.2181 1.2165 1.2198 calculate D2E/DX2 analyti! ! R24 R(19,21) 1.4241 1.4092 1.398 calculate D2E/DX2 analyti! ! R25 R(21,22) 1.4251 1.4092 1.3981 calculate D2E/DX2 analyti! ! R26 R(22,23) 1.2181 1.2165 1.2198 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 119.2469 121.6596 112.2668 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 112.7714 115.7911 111.3561 calculate D2E/DX2 analyti! ! A3 A(2,1,16) 113.737 115.9297 110.3687 calculate D2E/DX2 analyti! ! A4 A(3,1,12) 122.4369 122.5193 107.3928 calculate D2E/DX2 analyti! ! A5 A(3,1,16) 91.9652 81.1765 108.6606 calculate D2E/DX2 analyti! ! A6 A(12,1,16) 88.4728 72.6606 106.5712 calculate D2E/DX2 analyti! ! A7 A(1,3,4) 120.6245 121.9959 119.6895 calculate D2E/DX2 analyti! ! A8 A(1,3,5) 118.0242 120.5192 114.2768 calculate D2E/DX2 analyti! ! A9 A(4,3,5) 121.1481 117.4849 126.0328 calculate D2E/DX2 analyti! ! A10 A(3,5,6) 121.9775 117.4849 126.0356 calculate D2E/DX2 analyti! ! A11 A(3,5,7) 117.4126 120.5193 114.2706 calculate D2E/DX2 analyti! ! A12 A(6,5,7) 120.5843 121.9959 119.6929 calculate D2E/DX2 analyti! ! A13 A(5,7,8) 120.3292 121.6599 112.2682 calculate D2E/DX2 analyti! ! A14 A(5,7,9) 121.2799 122.5194 107.3902 calculate D2E/DX2 analyti! ! A15 A(5,7,17) 93.6723 83.5753 108.6548 calculate D2E/DX2 analyti! ! A16 A(8,7,9) 111.8699 115.7908 111.3562 calculate D2E/DX2 analyti! ! A17 A(8,7,17) 103.5373 98.5424 110.3693 calculate D2E/DX2 analyti! ! A18 A(9,7,17) 98.8077 90.0798 106.5775 calculate D2E/DX2 analyti! ! A19 A(7,9,10) 108.7531 107.6719 108.9196 calculate D2E/DX2 analyti! ! A20 A(7,9,11) 108.558 109.3565 109.4913 calculate D2E/DX2 analyti! ! A21 A(7,9,12) 112.9864 114.62 110.039 calculate D2E/DX2 analyti! ! A22 A(10,9,11) 107.2785 106.6867 107.646 calculate D2E/DX2 analyti! ! A23 A(10,9,12) 110.7692 109.3505 110.2758 calculate D2E/DX2 analyti! ! A24 A(11,9,12) 108.3146 108.8616 110.4201 calculate D2E/DX2 analyti! ! A25 A(1,12,9) 113.7575 114.6202 110.0296 calculate D2E/DX2 analyti! ! A26 A(1,12,13) 107.3656 107.6718 109.4896 calculate D2E/DX2 analyti! ! A27 A(1,12,14) 108.2721 109.3564 108.9293 calculate D2E/DX2 analyti! ! A28 A(9,12,13) 111.1705 109.3505 110.4185 calculate D2E/DX2 analyti! ! A29 A(9,12,14) 109.018 108.8614 110.2828 calculate D2E/DX2 analyti! ! A30 A(13,12,14) 107.0033 106.6867 107.6424 calculate D2E/DX2 analyti! ! A31 A(12,13,15) 108.9564 131.5434 90.7221 calculate D2E/DX2 analyti! ! A32 A(13,15,16) 98.8302 101.0891 89.9815 calculate D2E/DX2 analyti! ! A33 A(1,16,15) 92.6337 83.6669 109.5787 calculate D2E/DX2 analyti! ! A34 A(1,16,17) 113.6691 114.6333 109.6073 calculate D2E/DX2 analyti! ! A35 A(1,16,22) 90.4325 70.8607 113.3918 calculate D2E/DX2 analyti! ! A36 A(15,16,17) 124.426 130.3576 111.3153 calculate D2E/DX2 analyti! ! A37 A(15,16,22) 121.1817 121.668 108.763 calculate D2E/DX2 analyti! ! A38 A(17,16,22) 107.2644 107.9744 104.1063 calculate D2E/DX2 analyti! ! A39 A(7,17,16) 104.2266 99.8812 109.6055 calculate D2E/DX2 analyti! ! A40 A(7,17,18) 99.8451 92.6178 109.5838 calculate D2E/DX2 analyti! ! A41 A(7,17,19) 90.2732 75.6125 113.3863 calculate D2E/DX2 analyti! ! A42 A(16,17,18) 125.9551 130.3651 111.3167 calculate D2E/DX2 analyti! ! A43 A(16,17,19) 108.0204 107.9808 104.1013 calculate D2E/DX2 analyti! ! A44 A(18,17,19) 119.5666 121.6542 108.7684 calculate D2E/DX2 analyti! ! A45 A(17,19,20) 135.2099 134.6898 133.1083 calculate D2E/DX2 analyti! ! A46 A(17,19,21) 107.23 108.2651 111.0694 calculate D2E/DX2 analyti! ! A47 A(20,19,21) 117.292 117.0451 115.8066 calculate D2E/DX2 analyti! ! A48 A(19,21,22) 109.7949 107.5115 109.626 calculate D2E/DX2 analyti! ! A49 A(16,22,21) 107.5497 108.2682 111.0666 calculate D2E/DX2 analyti! ! A50 A(16,22,23) 135.1119 134.6878 133.1101 calculate D2E/DX2 analyti! ! A51 A(21,22,23) 117.3274 117.044 115.8077 calculate D2E/DX2 analyti! ! D1 D(2,1,3,4) 3.3075 -0.4692 -0.7088 calculate D2E/DX2 analyti! ! D2 D(2,1,3,5) 178.1863 179.5838 179.6125 calculate D2E/DX2 analyti! ! D3 D(12,1,3,4) 155.1285 -178.3952 122.017 calculate D2E/DX2 analyti! ! D4 D(12,1,3,5) -29.9927 1.6578 -57.6617 calculate D2E/DX2 analyti! ! D5 D(16,1,3,4) -115.4325 -115.5661 -123.07 calculate D2E/DX2 analyti! ! D6 D(16,1,3,5) 59.4464 64.4869 57.2513 calculate D2E/DX2 analyti! ! D7 D(2,1,12,9) 171.2851 163.9386 178.3346 calculate D2E/DX2 analyti! ! D8 D(2,1,12,13) -65.2741 -74.155 -60.1367 calculate D2E/DX2 analyti! ! D9 D(2,1,12,14) 49.9345 41.3976 57.3312 calculate D2E/DX2 analyti! ! D10 D(3,1,12,9) 17.8275 -18.022 55.0477 calculate D2E/DX2 analyti! ! D11 D(3,1,12,13) 141.2683 103.8844 176.5764 calculate D2E/DX2 analyti! ! D12 D(3,1,12,14) -103.5232 -140.563 -65.9557 calculate D2E/DX2 analyti! ! D13 D(16,1,12,9) -73.5306 -85.0907 -61.2498 calculate D2E/DX2 analyti! ! D14 D(16,1,12,13) 49.9101 36.8158 60.279 calculate D2E/DX2 analyti! ! D15 D(16,1,12,14) 165.1187 152.3684 177.7469 calculate D2E/DX2 analyti! ! D16 D(2,1,16,15) 48.5675 48.1058 59.5838 calculate D2E/DX2 analyti! ! D17 D(2,1,16,17) 178.2164 179.855 -177.9873 calculate D2E/DX2 analyti! ! D18 D(2,1,16,22) -72.6751 -78.5955 -62.1393 calculate D2E/DX2 analyti! ! D19 D(3,1,16,15) 171.8748 169.1126 -176.9115 calculate D2E/DX2 analyti! ! D20 D(3,1,16,17) -58.4763 -59.1382 -54.4825 calculate D2E/DX2 analyti! ! D21 D(3,1,16,22) 50.6322 42.4114 61.3655 calculate D2E/DX2 analyti! ! D22 D(12,1,16,15) -65.716 -62.6889 -61.4648 calculate D2E/DX2 analyti! ! D23 D(12,1,16,17) 63.9329 69.0602 60.9641 calculate D2E/DX2 analyti! ! D24 D(12,1,16,22) 173.0413 170.6098 176.8121 calculate D2E/DX2 analyti! ! D25 D(1,3,5,6) -171.9127 -172.5417 179.6641 calculate D2E/DX2 analyti! ! D26 D(1,3,5,7) 6.2551 7.4075 0.0145 calculate D2E/DX2 analyti! ! D27 D(4,3,5,6) 2.938 7.509 0.0092 calculate D2E/DX2 analyti! ! D28 D(4,3,5,7) -178.8942 -172.5418 -179.6404 calculate D2E/DX2 analyti! ! D29 D(3,5,7,8) 177.8451 179.584 -179.6326 calculate D2E/DX2 analyti! ! D30 D(3,5,7,9) 28.4843 1.6578 57.6423 calculate D2E/DX2 analyti! ! D31 D(3,5,7,17) -74.1379 -84.3209 -57.2738 calculate D2E/DX2 analyti! ! D32 D(6,5,7,8) -3.9602 -0.469 0.6936 calculate D2E/DX2 analyti! ! D33 D(6,5,7,9) -153.321 -178.3953 -122.0315 calculate D2E/DX2 analyti! ! D34 D(6,5,7,17) 104.0569 95.626 123.0524 calculate D2E/DX2 analyti! ! D35 D(5,7,9,10) 84.864 103.8843 65.9268 calculate D2E/DX2 analyti! ! D36 D(5,7,9,11) -158.7219 -140.5631 -176.6055 calculate D2E/DX2 analyti! ! D37 D(5,7,9,12) -38.5583 -18.022 -55.0678 calculate D2E/DX2 analyti! ! D38 D(8,7,9,10) -66.8422 -74.1553 -57.3602 calculate D2E/DX2 analyti! ! D39 D(8,7,9,11) 49.572 41.3973 60.1075 calculate D2E/DX2 analyti! ! D40 D(8,7,9,12) 169.7356 163.9384 -178.3548 calculate D2E/DX2 analyti! ! D41 D(17,7,9,10) -175.3499 -173.6902 -177.7805 calculate D2E/DX2 analyti! ! D42 D(17,7,9,11) -58.9358 -58.1376 -60.3129 calculate D2E/DX2 analyti! ! D43 D(17,7,9,12) 61.2278 64.4035 61.2249 calculate D2E/DX2 analyti! ! D44 D(5,7,17,16) 59.9707 61.0093 54.4923 calculate D2E/DX2 analyti! ! D45 D(5,7,17,18) -168.8225 -167.2271 176.9251 calculate D2E/DX2 analyti! ! D46 D(5,7,17,19) -48.7138 -45.1797 -61.345 calculate D2E/DX2 analyti! ! D47 D(8,7,17,16) -177.6231 -177.8458 177.9953 calculate D2E/DX2 analyti! ! D48 D(8,7,17,18) -46.4163 -46.0822 -59.5719 calculate D2E/DX2 analyti! ! D49 D(8,7,17,19) 73.6925 75.9652 62.158 calculate D2E/DX2 analyti! ! D50 D(9,7,17,16) -62.471 -61.7306 -60.9519 calculate D2E/DX2 analyti! ! D51 D(9,7,17,18) 68.7358 70.033 61.481 calculate D2E/DX2 analyti! ! D52 D(9,7,17,19) -171.1554 -167.9197 -176.7891 calculate D2E/DX2 analyti! ! D53 D(7,9,12,1) 14.4376 24.9095 0.0154 calculate D2E/DX2 analyti! ! D54 D(7,9,12,13) -106.9062 -96.0779 -120.9576 calculate D2E/DX2 analyti! ! D55 D(7,9,12,14) 135.3717 147.7179 120.2034 calculate D2E/DX2 analyti! ! D56 D(10,9,12,1) -107.8634 -96.0777 -120.1622 calculate D2E/DX2 analyti! ! D57 D(10,9,12,13) 130.7929 142.9349 118.8648 calculate D2E/DX2 analyti! ! D58 D(10,9,12,14) 13.0707 26.7306 0.0258 calculate D2E/DX2 analyti! ! D59 D(11,9,12,1) 134.7404 147.7179 120.9977 calculate D2E/DX2 analyti! ! D60 D(11,9,12,13) 13.3967 26.7305 0.0247 calculate D2E/DX2 analyti! ! D61 D(11,9,12,14) -104.3254 -89.4737 -118.8143 calculate D2E/DX2 analyti! ! D62 D(1,12,13,15) -30.8617 -28.0686 -30.8516 calculate D2E/DX2 analyti! ! D63 D(9,12,13,15) 94.1516 97.052 90.4425 calculate D2E/DX2 analyti! ! D64 D(14,12,13,15) -146.9111 -145.369 -149.1237 calculate D2E/DX2 analyti! ! D65 D(12,13,15,16) -23.1717 -39.1047 -0.9119 calculate D2E/DX2 analyti! ! D66 D(13,15,16,17) -77.7115 -72.0568 -89.296 calculate D2E/DX2 analyti! ! D67 D(13,15,16,22) 135.6375 107.9417 156.5712 calculate D2E/DX2 analyti! ! D68 D(1,16,17,7) 0.299 -1.2885 -0.0025 calculate D2E/DX2 analyti! ! D69 D(1,16,17,18) -113.3924 -103.347 -121.3977 calculate D2E/DX2 analyti! ! D70 D(1,16,17,19) 95.3274 76.6689 121.5934 calculate D2E/DX2 analyti! ! D71 D(15,16,17,7) 111.4756 102.0329 121.3866 calculate D2E/DX2 analyti! ! D72 D(15,16,17,18) -2.2158 -0.0256 -0.0086 calculate D2E/DX2 analyti! ! D73 D(15,16,17,19) -153.496 179.9903 -117.0175 calculate D2E/DX2 analyti! ! D74 D(22,16,17,7) -98.0299 -77.9658 -121.6087 calculate D2E/DX2 analyti! ! D75 D(22,16,17,18) 148.2788 179.9757 116.9961 calculate D2E/DX2 analyti! ! D76 D(22,16,17,19) -3.0014 -0.0084 -0.0128 calculate D2E/DX2 analyti! ! D77 D(1,16,22,21) -111.1273 -110.5584 -120.099 calculate D2E/DX2 analyti! ! D78 D(1,16,22,23) 67.5824 69.4456 61.4381 calculate D2E/DX2 analyti! ! D79 D(15,16,22,21) 155.5316 -179.9939 117.7232 calculate D2E/DX2 analyti! ! D80 D(15,16,22,23) -25.7587 0.0101 -60.7397 calculate D2E/DX2 analyti! ! D81 D(17,16,22,21) 3.8812 0.0049 -1.041 calculate D2E/DX2 analyti! ! D82 D(17,16,22,23) -177.4092 -179.9911 -179.5039 calculate D2E/DX2 analyti! ! D83 D(7,17,19,20) -67.4843 -84.0744 -61.4288 calculate D2E/DX2 analyti! ! D84 D(7,17,19,21) 106.1466 95.9214 120.113 calculate D2E/DX2 analyti! ! D85 D(16,17,19,20) -172.5537 -179.9866 179.5215 calculate D2E/DX2 analyti! ! D86 D(16,17,19,21) 1.0773 0.0092 1.0633 calculate D2E/DX2 analyti! ! D87 D(18,17,19,20) 34.0112 0.0276 60.7558 calculate D2E/DX2 analyti! ! D88 D(18,17,19,21) -152.3579 -179.9765 -117.7025 calculate D2E/DX2 analyti! ! D89 D(17,19,21,22) 1.4173 -0.006 -1.7756 calculate D2E/DX2 analyti! ! D90 D(20,19,21,22) 176.3721 179.9907 179.4747 calculate D2E/DX2 analyti! ! D91 D(19,21,22,16) -3.2557 0.001 1.7665 calculate D2E/DX2 analyti! ! D92 D(19,21,22,23) 177.7693 179.9978 -179.4799 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377696 1.015662 1.164771 2 1 0 2.350763 1.165012 0.653723 3 6 0 0.204370 0.791312 0.380498 4 1 0 0.268906 0.712518 -0.711467 5 6 0 -1.006176 0.566921 1.054241 6 1 0 -1.916798 0.260016 0.525719 7 6 0 -1.005219 0.713776 2.468411 8 1 0 -1.943227 0.582872 3.045764 9 6 0 -0.050444 1.651280 3.155650 10 1 0 -0.494256 2.682499 3.155501 11 1 0 0.053396 1.333536 4.225997 12 6 0 1.328990 1.659286 2.524853 13 1 0 2.058594 1.139140 3.159974 14 1 0 1.678799 2.719942 2.424608 15 1 0 2.192490 -0.713705 2.581679 16 6 0 1.198839 -0.809659 2.082655 17 6 0 -0.033701 -0.984226 2.771558 18 1 0 -0.157769 -1.080225 3.866264 19 6 0 -0.978426 -1.696444 1.856451 20 8 0 -2.160578 -1.988315 1.891011 21 8 0 -0.277146 -1.954986 0.644205 22 6 0 1.061878 -1.478916 0.750320 23 8 0 1.799675 -1.668212 -0.200302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109205 0.000000 3 C 1.429024 2.195748 0.000000 4 H 2.200360 2.530341 1.096705 0.000000 5 C 2.428257 3.433245 1.403461 2.182832 0.000000 6 H 3.439924 4.364342 2.191510 2.551997 1.096703 7 C 2.732927 3.841786 2.414227 3.425641 1.421775 8 H 3.841090 4.949657 3.429178 4.362009 2.201018 9 C 2.531244 3.501699 2.916495 3.992225 2.550526 10 H 3.200868 4.081151 3.430059 4.406437 3.025397 11 H 3.350510 4.250581 3.886472 4.981030 3.430806 12 C 1.505472 2.188482 2.572238 3.534673 2.967990 13 H 2.111801 2.523356 3.359258 4.286379 3.762229 14 H 2.140659 2.450587 3.173631 3.981521 3.704389 15 H 2.379544 2.696599 3.326094 4.071745 3.768891 16 C 2.050926 2.695942 2.539570 3.314953 2.795478 17 C 2.928030 3.845793 2.987705 3.886126 2.510168 18 H 3.748127 4.653412 3.972953 4.934734 3.367545 19 C 3.658586 4.551701 3.125120 3.735390 2.401485 20 O 4.697945 5.641503 3.949804 4.468756 2.926099 21 O 3.440093 4.079262 2.800634 3.041643 2.656996 22 C 2.548417 2.942943 2.454796 2.751002 2.924836 23 O 3.040505 3.010019 2.988576 2.876182 3.800328 6 7 8 9 10 6 H 0.000000 7 C 2.193382 0.000000 8 H 2.540779 1.109204 0.000000 9 C 3.512183 1.504263 2.176281 0.000000 10 H 3.848091 2.146869 2.553428 1.122667 0.000000 11 H 4.327374 2.143333 2.437817 1.121332 1.807094 12 C 4.060743 2.519068 3.483880 1.516842 2.183783 13 H 4.849320 3.169565 4.041912 2.170334 2.983123 14 H 4.752402 3.351204 4.251114 2.160264 2.292983 15 H 4.696952 3.503695 4.358973 3.309585 4.368304 16 C 3.643549 2.706941 3.569215 2.961123 4.026504 17 C 3.184020 1.979635 2.485412 2.663400 3.715427 18 H 4.006204 2.427057 2.574290 2.824466 3.844021 19 C 2.545412 2.486840 2.746012 3.708952 4.593157 20 O 2.641674 2.994919 2.826959 4.393021 5.117819 21 O 2.758393 3.313624 3.870921 4.400444 5.278258 22 C 3.456420 3.468807 4.307050 4.101341 5.052111 23 O 4.249393 4.545692 5.441841 5.069949 5.954176 11 12 13 14 15 11 H 0.000000 12 C 2.151080 0.000000 13 H 2.279258 1.098295 0.000000 14 H 2.794469 1.121341 1.784360 0.000000 15 H 3.386843 2.525856 1.945607 3.475411 0.000000 16 C 3.240253 2.511607 2.386967 3.578460 1.116054 17 C 2.737699 2.984283 3.006202 4.095594 2.250592 18 H 2.449538 3.393340 3.215073 4.460114 2.703371 19 C 3.982484 4.126966 4.354675 5.185374 3.398005 20 O 4.624774 5.087616 5.403023 6.098624 4.588121 21 O 4.873691 4.379437 4.621514 5.371266 3.375454 22 C 4.583367 3.615055 3.695144 4.562262 2.284230 23 O 5.626020 4.326691 4.386310 5.114749 2.967289 16 17 18 19 20 16 C 0.000000 17 C 1.422750 0.000000 18 H 2.257178 1.105888 0.000000 19 C 2.361787 1.495721 2.256668 0.000000 20 O 3.565339 2.511407 2.955926 1.218141 0.000000 21 O 2.357847 2.351016 3.340827 1.424142 2.258972 22 C 1.497257 2.351683 3.369807 2.331026 3.456137 23 O 2.511973 3.558238 4.551293 3.456714 4.489950 21 22 23 21 O 0.000000 22 C 1.425092 0.000000 23 O 2.260224 1.218138 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.282651 1.309488 0.345884 2 1 0 1.440100 2.407454 0.349967 3 6 0 0.505208 0.711777 1.385324 4 1 0 0.022500 1.332888 2.149507 5 6 0 0.289815 -0.674102 1.333853 6 1 0 -0.400480 -1.180442 2.019323 7 6 0 0.974372 -1.405918 0.325255 8 1 0 0.867393 -2.508187 0.262863 9 6 0 2.298742 -0.940014 -0.214917 10 1 0 3.114982 -1.312558 0.459876 11 1 0 2.458567 -1.408578 -1.221043 12 6 0 2.377128 0.566544 -0.372864 13 1 0 2.330621 0.857387 -1.430929 14 1 0 3.363454 0.924584 0.022578 15 1 0 0.484554 1.259641 -1.895273 16 6 0 -0.025421 0.668406 -1.097813 17 6 0 -0.195565 -0.743811 -1.127953 18 1 0 0.118771 -1.418390 -1.945955 19 6 0 -1.406109 -1.081435 -0.316920 20 8 0 -1.925245 -2.111906 0.073583 21 8 0 -1.949165 0.145241 0.161134 22 6 0 -1.174695 1.238061 -0.325517 23 8 0 -1.545241 2.360692 -0.031829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573585 1.0055734 0.7215864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.9352559269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.287349739535E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.11D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.31D-04 Max=7.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-04 Max=1.84D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.05D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.09D-06 Max=1.05D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.62D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.44D-07 Max=5.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=7.23D-08 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.89D-08 Max=2.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.47D-09 Max=4.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56839 -1.44255 -1.43787 -1.36068 -1.21063 Alpha occ. eigenvalues -- -1.19659 -1.18379 -0.96670 -0.89183 -0.87067 Alpha occ. eigenvalues -- -0.82455 -0.80672 -0.68002 -0.65597 -0.65090 Alpha occ. eigenvalues -- -0.64543 -0.63066 -0.59555 -0.58458 -0.56679 Alpha occ. eigenvalues -- -0.55048 -0.54692 -0.53467 -0.52821 -0.52404 Alpha occ. eigenvalues -- -0.47791 -0.47005 -0.45715 -0.45118 -0.44716 Alpha occ. eigenvalues -- -0.42346 -0.42038 -0.36463 -0.35319 Alpha virt. eigenvalues -- -0.02053 -0.00973 0.01625 0.05689 0.06964 Alpha virt. eigenvalues -- 0.07785 0.09334 0.10449 0.11210 0.11358 Alpha virt. eigenvalues -- 0.12021 0.12535 0.13149 0.13533 0.13825 Alpha virt. eigenvalues -- 0.14037 0.14175 0.15021 0.15159 0.15560 Alpha virt. eigenvalues -- 0.15734 0.15994 0.17210 0.18079 0.18920 Alpha virt. eigenvalues -- 0.20008 0.23248 0.23466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053717 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163531 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.837615 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174662 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830877 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.059596 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862083 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.145703 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898543 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.908786 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143953 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908482 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829693 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.220697 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.201522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827363 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 3.666742 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.276157 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.279436 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.668649 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.275768 Mulliken charges: 1 1 C -0.053717 2 H 0.143087 3 C -0.163531 4 H 0.162385 5 C -0.174662 6 H 0.169123 7 C -0.059596 8 H 0.137917 9 C -0.145703 10 H 0.101457 11 H 0.091214 12 C -0.143953 13 H 0.090487 14 H 0.091518 15 H 0.170307 16 C -0.220697 17 C -0.201522 18 H 0.172637 19 C 0.333258 20 O -0.276157 21 O -0.279436 22 C 0.331351 23 O -0.275768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089370 3 C -0.001145 5 C -0.005539 7 C 0.078322 9 C 0.046968 12 C 0.038053 16 C -0.050391 17 C -0.028885 19 C 0.333258 20 O -0.276157 21 O -0.279436 22 C 0.331351 23 O -0.275768 APT charges: 1 1 C -0.053717 2 H 0.143087 3 C -0.163531 4 H 0.162385 5 C -0.174662 6 H 0.169123 7 C -0.059596 8 H 0.137917 9 C -0.145703 10 H 0.101457 11 H 0.091214 12 C -0.143953 13 H 0.090487 14 H 0.091518 15 H 0.170307 16 C -0.220697 17 C -0.201522 18 H 0.172637 19 C 0.333258 20 O -0.276157 21 O -0.279436 22 C 0.331351 23 O -0.275768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089370 3 C -0.001145 5 C -0.005539 7 C 0.078322 9 C 0.046968 12 C 0.038053 16 C -0.050391 17 C -0.028885 19 C 0.333258 20 O -0.276157 21 O -0.279436 22 C 0.331351 23 O -0.275768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8127 Y= -0.4992 Z= -1.7451 Tot= 6.0895 N-N= 4.789352559269D+02 E-N=-8.599999801014D+02 KE=-4.728738560846D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.953 7.187 108.904 -1.204 1.245 69.551 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017942032 -0.010238547 0.017533970 2 1 -0.003537727 -0.010287161 0.001075228 3 6 -0.027049970 0.016009596 0.019994332 4 1 0.001036911 -0.002260016 -0.000667690 5 6 0.024806518 0.042432113 -0.023380391 6 1 -0.000867286 0.000085720 -0.001752084 7 6 0.015828380 -0.014146902 0.018525777 8 1 -0.000107505 -0.003133557 -0.005477518 9 6 -0.002269492 -0.005160485 -0.005565211 10 1 0.000407808 0.000074910 -0.001265846 11 1 -0.001657667 0.000935128 0.002114657 12 6 -0.012095352 0.018946231 -0.021006673 13 1 0.011089257 -0.001714696 0.013777577 14 1 0.000577470 0.003200043 0.000088896 15 1 -0.011503075 -0.010668717 -0.005581260 16 6 0.042228728 -0.000995172 -0.022601914 17 6 -0.035364771 0.024252573 0.012386621 18 1 0.004307503 -0.000487786 -0.007534194 19 6 0.028184818 -0.013958797 -0.010746182 20 8 -0.002015535 -0.007162329 0.000050901 21 8 0.002707523 -0.006031289 0.002651032 22 6 -0.016724725 -0.016320065 0.021238118 23 8 -0.000039780 -0.003370796 -0.003858144 ------------------------------------------------------------------- Cartesian Forces: Max 0.042432113 RMS 0.014379943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035098901 RMS 0.007402858 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02077 -0.01547 -0.00212 0.00671 0.00865 Eigenvalues --- 0.01124 0.01217 0.01302 0.01658 0.01852 Eigenvalues --- 0.01988 0.02147 0.02311 0.02597 0.03203 Eigenvalues --- 0.03359 0.03551 0.03743 0.03775 0.03795 Eigenvalues --- 0.04349 0.04414 0.05050 0.05181 0.05804 Eigenvalues --- 0.06396 0.07564 0.07811 0.08585 0.09345 Eigenvalues --- 0.10674 0.10830 0.11104 0.11288 0.12619 Eigenvalues --- 0.13315 0.15557 0.16096 0.20713 0.27972 Eigenvalues --- 0.28406 0.29403 0.30948 0.31436 0.32049 Eigenvalues --- 0.32861 0.34106 0.34249 0.34685 0.35499 Eigenvalues --- 0.36000 0.36300 0.36902 0.37576 0.38651 Eigenvalues --- 0.39746 0.41533 0.46829 0.49971 0.54443 Eigenvalues --- 0.63763 1.17106 1.180551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R17 R11 D12 D11 1 0.30382 -0.29706 0.26676 -0.21533 -0.21206 D10 D75 D79 D87 D88 1 -0.21100 0.18032 0.17778 -0.17714 -0.17638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00553 -0.00553 -0.03452 -0.02077 2 R2 0.04796 -0.04796 -0.00500 -0.01547 3 R3 0.01916 -0.01916 -0.00078 -0.00212 4 R4 -0.30382 0.30382 -0.00083 0.00671 5 R5 -0.00188 0.00188 0.00048 0.00865 6 R6 -0.03532 0.03532 -0.00151 0.01124 7 R7 -0.00188 0.00188 0.00225 0.01217 8 R8 0.04840 -0.04840 -0.00013 0.01302 9 R9 0.00553 -0.00553 -0.00189 0.01658 10 R10 0.01652 -0.01652 0.00152 0.01852 11 R11 -0.26676 0.26676 -0.00029 0.01988 12 R12 -0.00210 0.00210 -0.00335 0.02147 13 R13 -0.00129 0.00129 -0.00057 0.02311 14 R14 0.00334 -0.00334 -0.00389 0.02597 15 R15 -0.00326 0.00326 0.00016 0.03203 16 R16 -0.00128 0.00128 0.00242 0.03359 17 R17 0.29706 -0.29706 -0.00339 0.03551 18 R18 0.00732 -0.00732 -0.00030 0.03743 19 R19 0.05887 -0.05887 -0.00014 0.03775 20 R20 0.00353 -0.00353 -0.00416 0.03795 21 R21 0.00954 -0.00954 0.00071 0.04349 22 R22 0.00237 -0.00237 0.00087 0.04414 23 R23 0.00103 -0.00103 -0.00010 0.05050 24 R24 -0.00022 0.00022 -0.00417 0.05181 25 R25 0.00042 -0.00042 -0.00065 0.05804 26 R26 0.00102 -0.00102 -0.00124 0.06396 27 A1 -0.02474 0.02474 -0.00420 0.07564 28 A2 -0.01093 0.01093 -0.00170 0.07811 29 A3 -0.01317 0.01317 -0.00108 0.08585 30 A4 -0.03666 0.03666 0.00139 0.09345 31 A5 0.06970 -0.06970 0.00225 0.10674 32 A6 0.09313 -0.09313 -0.00273 0.10830 33 A7 -0.00743 0.00743 0.00126 0.11104 34 A8 -0.01578 0.01578 0.00180 0.11288 35 A9 0.02304 -0.02304 0.00008 0.12619 36 A10 0.02364 -0.02364 -0.00173 0.13315 37 A11 -0.01574 0.01574 -0.00003 0.15557 38 A12 -0.00789 0.00789 0.00082 0.16096 39 A13 -0.02476 0.02476 -0.00401 0.20713 40 A14 -0.03790 0.03790 -0.02350 0.27972 41 A15 0.06671 -0.06671 0.00437 0.28406 42 A16 -0.01100 0.01100 -0.00280 0.29403 43 A17 0.03348 -0.03348 0.00329 0.30948 44 A18 0.04453 -0.04453 -0.00366 0.31436 45 A19 0.00281 -0.00281 0.00058 0.32049 46 A20 -0.00010 0.00010 0.00513 0.32861 47 A21 -0.01111 0.01111 0.00054 0.34106 48 A22 0.00311 -0.00311 -0.01388 0.34249 49 A23 0.00432 -0.00432 -0.00069 0.34685 50 A24 0.00158 -0.00158 0.00066 0.35499 51 A25 -0.01320 0.01320 0.00908 0.36000 52 A26 0.00616 -0.00616 0.00494 0.36300 53 A27 -0.00083 0.00083 0.00684 0.36902 54 A28 0.00416 -0.00416 0.00410 0.37576 55 A29 0.00386 -0.00386 -0.00469 0.38651 56 A30 0.00045 -0.00045 0.01557 0.39746 57 A31 -0.11163 0.11163 0.01041 0.41533 58 A32 -0.02821 0.02821 0.00364 0.46829 59 A33 0.06903 -0.06903 0.01746 0.49971 60 A34 -0.01367 0.01367 -0.01073 0.54443 61 A35 0.12005 -0.12005 -0.00564 0.63763 62 A36 -0.05047 0.05047 -0.00021 1.17106 63 A37 -0.02835 0.02835 0.00159 1.18055 64 A38 -0.01089 0.01089 0.000001000.00000 65 A39 0.03027 -0.03027 0.000001000.00000 66 A40 0.04448 -0.04448 0.000001000.00000 67 A41 0.10283 -0.10283 0.000001000.00000 68 A42 -0.05044 0.05044 0.000001000.00000 69 A43 -0.00697 0.00697 0.000001000.00000 70 A44 -0.02693 0.02693 0.000001000.00000 71 A45 -0.00240 0.00240 0.000001000.00000 72 A46 0.00396 -0.00396 0.000001000.00000 73 A47 -0.00163 0.00163 0.000001000.00000 74 A48 0.00805 -0.00805 0.000001000.00000 75 A49 0.00584 -0.00584 0.000001000.00000 76 A50 -0.00329 0.00329 0.000001000.00000 77 A51 -0.00248 0.00248 0.000001000.00000 78 D1 0.00310 -0.00310 0.000001000.00000 79 D2 0.00227 -0.00227 0.000001000.00000 80 D3 -0.17201 0.17201 0.000001000.00000 81 D4 -0.17284 0.17284 0.000001000.00000 82 D5 -0.01839 0.01839 0.000001000.00000 83 D6 -0.01922 0.01922 0.000001000.00000 84 D7 0.04310 -0.04310 0.000001000.00000 85 D8 0.04416 -0.04416 0.000001000.00000 86 D9 0.04743 -0.04743 0.000001000.00000 87 D10 0.21100 -0.21100 0.000001000.00000 88 D11 0.21206 -0.21206 0.000001000.00000 89 D12 0.21533 -0.21533 0.000001000.00000 90 D13 0.06884 -0.06884 0.000001000.00000 91 D14 0.06990 -0.06990 0.000001000.00000 92 D15 0.07317 -0.07317 0.000001000.00000 93 D16 0.02774 -0.02774 0.000001000.00000 94 D17 0.00479 -0.00479 0.000001000.00000 95 D18 0.04659 -0.04659 0.000001000.00000 96 D19 0.03341 -0.03341 0.000001000.00000 97 D20 0.01046 -0.01046 0.000001000.00000 98 D21 0.05226 -0.05226 0.000001000.00000 99 D22 -0.00175 0.00175 0.000001000.00000 100 D23 -0.02470 0.02470 0.000001000.00000 101 D24 0.01710 -0.01710 0.000001000.00000 102 D25 -0.02114 0.02114 0.000001000.00000 103 D26 -0.02092 0.02092 0.000001000.00000 104 D27 -0.02362 0.02362 0.000001000.00000 105 D28 -0.02340 0.02340 0.000001000.00000 106 D29 -0.00384 0.00384 0.000001000.00000 107 D30 0.15967 -0.15967 0.000001000.00000 108 D31 0.07195 -0.07195 0.000001000.00000 109 D32 -0.00301 0.00301 0.000001000.00000 110 D33 0.16050 -0.16050 0.000001000.00000 111 D34 0.07278 -0.07278 0.000001000.00000 112 D35 -0.10906 0.10906 0.000001000.00000 113 D36 -0.10390 0.10390 0.000001000.00000 114 D37 -0.10904 0.10904 0.000001000.00000 115 D38 0.04496 -0.04496 0.000001000.00000 116 D39 0.05013 -0.05013 0.000001000.00000 117 D40 0.04499 -0.04499 0.000001000.00000 118 D41 -0.01035 0.01035 0.000001000.00000 119 D42 -0.00519 0.00519 0.000001000.00000 120 D43 -0.01033 0.01033 0.000001000.00000 121 D44 -0.01564 0.01564 0.000001000.00000 122 D45 -0.03700 0.03700 0.000001000.00000 123 D46 -0.03885 0.03885 0.000001000.00000 124 D47 -0.01232 0.01232 0.000001000.00000 125 D48 -0.03369 0.03369 0.000001000.00000 126 D49 -0.03554 0.03554 0.000001000.00000 127 D50 0.00054 -0.00054 0.000001000.00000 128 D51 -0.02082 0.02082 0.000001000.00000 129 D52 -0.02267 0.02267 0.000001000.00000 130 D53 -0.07028 0.07028 0.000001000.00000 131 D54 -0.07194 0.07194 0.000001000.00000 132 D55 -0.07735 0.07735 0.000001000.00000 133 D56 -0.06917 0.06917 0.000001000.00000 134 D57 -0.07084 0.07084 0.000001000.00000 135 D58 -0.07625 0.07625 0.000001000.00000 136 D59 -0.07634 0.07634 0.000001000.00000 137 D60 -0.07801 0.07801 0.000001000.00000 138 D61 -0.08342 0.08342 0.000001000.00000 139 D62 -0.00503 0.00503 0.000001000.00000 140 D63 -0.01463 0.01463 0.000001000.00000 141 D64 -0.00733 0.00733 0.000001000.00000 142 D65 0.10764 -0.10764 0.000001000.00000 143 D66 -0.05236 0.05236 0.000001000.00000 144 D67 0.14399 -0.14399 0.000001000.00000 145 D68 0.00624 -0.00624 0.000001000.00000 146 D69 -0.05209 0.05209 0.000001000.00000 147 D70 0.12681 -0.12681 0.000001000.00000 148 D71 0.05463 -0.05463 0.000001000.00000 149 D72 -0.00369 0.00369 0.000001000.00000 150 D73 0.17521 -0.17521 0.000001000.00000 151 D74 -0.12200 0.12200 0.000001000.00000 152 D75 -0.18032 0.18032 0.000001000.00000 153 D76 -0.00142 0.00142 0.000001000.00000 154 D77 -0.02542 0.02542 0.000001000.00000 155 D78 -0.02120 0.02120 0.000001000.00000 156 D79 -0.17778 0.17778 0.000001000.00000 157 D80 -0.17356 0.17356 0.000001000.00000 158 D81 0.00004 -0.00004 0.000001000.00000 159 D82 0.00426 -0.00426 0.000001000.00000 160 D83 0.06933 -0.06933 0.000001000.00000 161 D84 0.06857 -0.06857 0.000001000.00000 162 D85 0.00324 -0.00324 0.000001000.00000 163 D86 0.00248 -0.00248 0.000001000.00000 164 D87 0.17714 -0.17714 0.000001000.00000 165 D88 0.17638 -0.17638 0.000001000.00000 166 D89 -0.00243 0.00243 0.000001000.00000 167 D90 -0.00317 0.00317 0.000001000.00000 168 D91 0.00077 -0.00077 0.000001000.00000 169 D92 -0.00255 0.00255 0.000001000.00000 RFO step: Lambda0=2.566037569D-02 Lambda=-1.78639221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03840293 RMS(Int)= 0.00527233 Iteration 2 RMS(Cart)= 0.00537176 RMS(Int)= 0.00094231 Iteration 3 RMS(Cart)= 0.00002126 RMS(Int)= 0.00094212 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09609 -0.00498 0.00000 -0.00607 -0.00607 2.09002 R2 2.70046 -0.00689 0.00000 0.01053 0.01060 2.71106 R3 2.84493 -0.00798 0.00000 -0.00652 -0.00780 2.83713 R4 3.87569 0.01477 0.00000 -0.00954 -0.00840 3.86728 R5 2.07247 0.00089 0.00000 0.00206 0.00206 2.07453 R6 2.65216 -0.03510 0.00000 -0.03155 -0.03121 2.62094 R7 2.07247 0.00154 0.00000 0.00214 0.00214 2.07461 R8 2.68676 0.00420 0.00000 0.01474 0.01502 2.70178 R9 2.09609 -0.00239 0.00000 -0.00395 -0.00395 2.09214 R10 2.84264 -0.00591 0.00000 -0.00489 -0.00469 2.83795 R11 3.74097 0.01153 0.00000 -0.01988 -0.02105 3.71992 R12 2.12153 -0.00009 0.00000 0.00038 0.00038 2.12191 R13 2.11901 0.00160 0.00000 0.00273 0.00273 2.12174 R14 2.86642 -0.00512 0.00000 -0.00856 -0.00775 2.85867 R15 2.07548 0.01259 0.00000 0.01469 0.01579 2.09127 R16 2.11903 0.00320 0.00000 -0.00147 -0.00147 2.11756 R17 3.67667 0.00191 0.00000 -0.25820 -0.25711 3.41955 R18 2.10904 -0.01182 0.00000 -0.00933 -0.01136 2.09767 R19 2.68861 0.01409 0.00000 0.02553 0.02461 2.71322 R20 2.82941 -0.00018 0.00000 -0.00229 -0.00216 2.82724 R21 2.08983 -0.00790 0.00000 -0.00836 -0.00836 2.08147 R22 2.82650 0.00494 0.00000 0.00449 0.00445 2.83095 R23 2.30195 0.00367 0.00000 0.00118 0.00118 2.30313 R24 2.69124 -0.01329 0.00000 -0.01265 -0.01281 2.67843 R25 2.69303 -0.01385 0.00000 -0.01146 -0.01154 2.68149 R26 2.30195 0.00351 0.00000 0.00100 0.00100 2.30295 A1 2.08125 -0.00054 0.00000 0.00191 0.00157 2.08282 A2 1.96823 -0.00066 0.00000 0.00551 0.00447 1.97270 A3 1.98508 -0.01003 0.00000 -0.01883 -0.01764 1.96745 A4 2.13693 -0.00270 0.00000 0.01412 0.01431 2.15124 A5 1.60509 0.01424 0.00000 -0.00336 -0.00321 1.60189 A6 1.54414 0.00279 0.00000 -0.02263 -0.02380 1.52035 A7 2.10529 -0.00231 0.00000 -0.00590 -0.00594 2.09935 A8 2.05991 0.00379 0.00000 0.00179 0.00155 2.06146 A9 2.11443 -0.00162 0.00000 0.00181 0.00176 2.11619 A10 2.12891 -0.00273 0.00000 0.00009 -0.00017 2.12874 A11 2.04924 0.00291 0.00000 0.00205 0.00171 2.05095 A12 2.10459 -0.00036 0.00000 -0.00341 -0.00370 2.10089 A13 2.10014 0.00038 0.00000 0.00539 0.00503 2.10517 A14 2.11673 -0.00922 0.00000 -0.00313 -0.00336 2.11337 A15 1.63489 0.01386 0.00000 -0.00931 -0.00847 1.62642 A16 1.95250 0.00403 0.00000 0.01315 0.01341 1.96591 A17 1.80707 -0.00481 0.00000 -0.01880 -0.01900 1.78806 A18 1.72452 -0.00077 0.00000 -0.00335 -0.00443 1.72009 A19 1.89810 -0.00143 0.00000 0.00173 0.00211 1.90021 A20 1.89469 0.00121 0.00000 0.00262 0.00232 1.89701 A21 1.97199 -0.00011 0.00000 -0.00206 -0.00226 1.96972 A22 1.87236 -0.00026 0.00000 -0.00517 -0.00519 1.86718 A23 1.93329 -0.00059 0.00000 0.00961 0.00915 1.94244 A24 1.89045 0.00124 0.00000 -0.00709 -0.00651 1.88393 A25 1.98544 -0.00343 0.00000 -0.00574 -0.00728 1.97816 A26 1.87388 -0.00005 0.00000 -0.01683 -0.02000 1.85388 A27 1.88970 0.00192 0.00000 0.02740 0.02877 1.91847 A28 1.94029 0.00175 0.00000 -0.01980 -0.01602 1.92427 A29 1.90272 0.00213 0.00000 0.02197 0.02100 1.92373 A30 1.86756 -0.00232 0.00000 -0.00642 -0.00698 1.86058 A31 1.90165 -0.00031 0.00000 0.07550 0.07416 1.97581 A32 1.72491 0.00520 0.00000 -0.00144 -0.00526 1.71965 A33 1.61676 0.00085 0.00000 -0.02951 -0.02883 1.58793 A34 1.98390 -0.01198 0.00000 -0.02332 -0.02294 1.96096 A35 1.57834 0.01991 0.00000 -0.00349 -0.00347 1.57487 A36 2.17164 0.00479 0.00000 0.02623 0.02370 2.19534 A37 2.11502 -0.00243 0.00000 0.00778 0.00856 2.12358 A38 1.87212 -0.00652 0.00000 -0.00368 -0.00395 1.86817 A39 1.81910 -0.00028 0.00000 0.01578 0.01538 1.83448 A40 1.74263 -0.00738 0.00000 -0.05405 -0.05386 1.68877 A41 1.57556 0.02361 0.00000 -0.00247 -0.00201 1.57355 A42 2.19833 0.00456 0.00000 0.02114 0.02082 2.21915 A43 1.88531 -0.01030 0.00000 -0.01654 -0.01648 1.86883 A44 2.08683 -0.00107 0.00000 0.01770 0.01710 2.10393 A45 2.35986 -0.00226 0.00000 -0.00934 -0.00929 2.35056 A46 1.87152 0.01107 0.00000 0.01625 0.01585 1.88736 A47 2.04713 -0.00843 0.00000 -0.00461 -0.00454 2.04259 A48 1.91628 -0.00519 0.00000 -0.00702 -0.00754 1.90874 A49 1.87710 0.01129 0.00000 0.01084 0.01080 1.88790 A50 2.35815 -0.00162 0.00000 -0.00519 -0.00520 2.35295 A51 2.04775 -0.00959 0.00000 -0.00543 -0.00544 2.04231 D1 0.05773 0.00135 0.00000 0.01448 0.01490 0.07263 D2 3.10994 -0.00050 0.00000 -0.01435 -0.01346 3.09648 D3 2.70750 -0.00809 0.00000 0.06714 0.06771 2.77521 D4 -0.52347 -0.00994 0.00000 0.03830 0.03935 -0.48413 D5 -2.01468 0.00418 0.00000 0.03858 0.03755 -1.97713 D6 1.03753 0.00234 0.00000 0.00974 0.00919 1.04672 D7 2.98949 0.00354 0.00000 -0.03286 -0.03300 2.95649 D8 -1.13925 0.00346 0.00000 -0.07435 -0.07196 -1.21121 D9 0.87152 0.00170 0.00000 -0.07672 -0.07634 0.79518 D10 0.31115 0.01236 0.00000 -0.08133 -0.08188 0.22927 D11 2.46560 0.01228 0.00000 -0.12282 -0.12084 2.34476 D12 -1.80682 0.01051 0.00000 -0.12519 -0.12522 -1.93204 D13 -1.28335 -0.00632 0.00000 -0.06281 -0.06228 -1.34563 D14 0.87110 -0.00640 0.00000 -0.10431 -0.10124 0.76986 D15 2.88186 -0.00817 0.00000 -0.10668 -0.10562 2.77624 D16 0.84766 0.00262 0.00000 -0.01197 -0.01072 0.83694 D17 3.11046 0.00368 0.00000 -0.00905 -0.00903 3.10143 D18 -1.26842 0.00386 0.00000 -0.01847 -0.01839 -1.28681 D19 2.99978 0.00651 0.00000 -0.01785 -0.01629 2.98349 D20 -1.02060 0.00756 0.00000 -0.01493 -0.01460 -1.03520 D21 0.88370 0.00775 0.00000 -0.02435 -0.02396 0.85973 D22 -1.14696 0.00374 0.00000 -0.00423 -0.00222 -1.14918 D23 1.11584 0.00479 0.00000 -0.00131 -0.00053 1.11531 D24 3.02014 0.00497 0.00000 -0.01073 -0.00989 3.01025 D25 -3.00044 0.00192 0.00000 0.05477 0.05438 -2.94606 D26 0.10917 -0.00470 0.00000 0.00945 0.00912 0.11829 D27 0.05128 0.00003 0.00000 0.02536 0.02532 0.07660 D28 -3.12229 -0.00659 0.00000 -0.01996 -0.01995 3.14095 D29 3.10398 0.00340 0.00000 0.02159 0.02143 3.12542 D30 0.49714 0.01265 0.00000 -0.01579 -0.01650 0.48065 D31 -1.29395 0.00660 0.00000 -0.00525 -0.00524 -1.29919 D32 -0.06912 -0.00318 0.00000 -0.02299 -0.02301 -0.09213 D33 -2.67596 0.00608 0.00000 -0.06038 -0.06094 -2.73689 D34 1.81613 0.00003 0.00000 -0.04984 -0.04969 1.76645 D35 1.48116 -0.00851 0.00000 -0.01739 -0.01709 1.46406 D36 -2.77022 -0.00894 0.00000 -0.02116 -0.02084 -2.79106 D37 -0.67297 -0.00662 0.00000 -0.02960 -0.02887 -0.70184 D38 -1.16662 0.00065 0.00000 -0.05022 -0.05037 -1.21699 D39 0.86519 0.00023 0.00000 -0.05399 -0.05412 0.81107 D40 2.96244 0.00254 0.00000 -0.06243 -0.06215 2.90029 D41 -3.06043 0.00520 0.00000 -0.03154 -0.03091 -3.09134 D42 -1.02862 0.00477 0.00000 -0.03531 -0.03466 -1.06328 D43 1.06863 0.00709 0.00000 -0.04374 -0.04269 1.02594 D44 1.04669 -0.00812 0.00000 -0.01171 -0.01154 1.03515 D45 -2.94651 -0.00672 0.00000 -0.00718 -0.00742 -2.95393 D46 -0.85022 -0.00379 0.00000 0.00464 0.00474 -0.84548 D47 -3.10011 -0.00431 0.00000 -0.01337 -0.01302 -3.11313 D48 -0.81012 -0.00290 0.00000 -0.00884 -0.00890 -0.81902 D49 1.28618 0.00002 0.00000 0.00298 0.00325 1.28942 D50 -1.09032 -0.00163 0.00000 -0.00582 -0.00550 -1.09583 D51 1.19967 -0.00023 0.00000 -0.00129 -0.00138 1.19828 D52 -2.98723 0.00270 0.00000 0.01054 0.01077 -2.97645 D53 0.25198 -0.00353 0.00000 0.07213 0.07174 0.32372 D54 -1.86586 -0.00231 0.00000 0.11318 0.11418 -1.75169 D55 2.36268 -0.00182 0.00000 0.11919 0.11948 2.48216 D56 -1.88257 -0.00114 0.00000 0.06423 0.06378 -1.81879 D57 2.28277 0.00008 0.00000 0.10528 0.10622 2.38899 D58 0.22813 0.00057 0.00000 0.11128 0.11152 0.33965 D59 2.35166 -0.00123 0.00000 0.06926 0.06880 2.42046 D60 0.23382 -0.00001 0.00000 0.11031 0.11124 0.34506 D61 -1.82082 0.00048 0.00000 0.11632 0.11654 -1.70428 D62 -0.53864 0.00116 0.00000 0.10629 0.10901 -0.42963 D63 1.64326 -0.00204 0.00000 0.07451 0.07685 1.72011 D64 -2.56408 0.00011 0.00000 0.08605 0.08902 -2.47506 D65 -0.40442 -0.00052 0.00000 -0.13251 -0.13450 -0.53892 D66 -1.35632 0.00844 0.00000 0.10675 0.10639 -1.24993 D67 2.36732 0.01948 0.00000 0.04278 0.04180 2.40912 D68 0.00522 -0.00129 0.00000 0.01505 0.01481 0.02003 D69 -1.97907 0.00637 0.00000 0.06234 0.06273 -1.91634 D70 1.66378 0.02141 0.00000 0.01319 0.01307 1.67685 D71 1.94562 -0.00741 0.00000 -0.02860 -0.02984 1.91577 D72 -0.03867 0.00025 0.00000 0.01868 0.01808 -0.02059 D73 -2.67901 0.01529 0.00000 -0.03047 -0.03158 -2.71059 D74 -1.71094 -0.01658 0.00000 0.02971 0.02916 -1.68178 D75 2.58795 -0.00892 0.00000 0.07699 0.07709 2.66504 D76 -0.05239 0.00612 0.00000 0.02785 0.02743 -0.02496 D77 -1.93954 0.00181 0.00000 0.02617 0.02581 -1.91373 D78 1.17953 0.00690 0.00000 0.03926 0.03924 1.21878 D79 2.71454 -0.01116 0.00000 0.06247 0.06147 2.77601 D80 -0.44957 -0.00606 0.00000 0.07556 0.07491 -0.37467 D81 0.06774 -0.00498 0.00000 -0.00029 -0.00019 0.06755 D82 -3.09637 0.00012 0.00000 0.01280 0.01325 -3.08313 D83 -1.17782 -0.00167 0.00000 -0.05796 -0.05795 -1.23577 D84 1.85261 0.00251 0.00000 -0.03046 -0.03068 1.82193 D85 -3.01163 -0.00841 0.00000 -0.07225 -0.07198 -3.08361 D86 0.01880 -0.00423 0.00000 -0.04476 -0.04470 -0.02590 D87 0.59361 0.00336 0.00000 -0.11974 -0.11985 0.47376 D88 -2.65915 0.00754 0.00000 -0.09225 -0.09257 -2.75172 D89 0.02474 0.00080 0.00000 0.04453 0.04476 0.06950 D90 3.07827 0.00428 0.00000 0.06566 0.06588 -3.13903 D91 -0.05682 0.00235 0.00000 -0.02834 -0.02831 -0.08514 D92 3.10266 -0.00176 0.00000 -0.03869 -0.03897 3.06369 Item Value Threshold Converged? Maximum Force 0.035099 0.000450 NO RMS Force 0.007403 0.000300 NO Maximum Displacement 0.231208 0.001800 NO RMS Displacement 0.039344 0.001200 NO Predicted change in Energy= 4.197417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365038 1.031421 1.164968 2 1 0 2.335669 1.177131 0.655199 3 6 0 0.188667 0.788364 0.380594 4 1 0 0.262683 0.679745 -0.709303 5 6 0 -1.004817 0.555028 1.047498 6 1 0 -1.898737 0.186459 0.527591 7 6 0 -1.010790 0.719339 2.467735 8 1 0 -1.939216 0.561237 3.049743 9 6 0 -0.059186 1.664776 3.142972 10 1 0 -0.492944 2.700037 3.112605 11 1 0 0.026972 1.376940 4.224802 12 6 0 1.327928 1.632438 2.540263 13 1 0 2.002773 1.016790 3.164954 14 1 0 1.764693 2.664136 2.517971 15 1 0 2.214011 -0.668026 2.539457 16 6 0 1.215225 -0.796700 2.072492 17 6 0 -0.026073 -0.957055 2.775991 18 1 0 -0.172229 -0.994508 3.867073 19 6 0 -0.962157 -1.680723 1.857141 20 8 0 -2.130068 -2.023431 1.919743 21 8 0 -0.289667 -1.905829 0.629949 22 6 0 1.050634 -1.452558 0.737910 23 8 0 1.782246 -1.655928 -0.215263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105992 0.000000 3 C 1.434632 2.199128 0.000000 4 H 2.202670 2.531112 1.097794 0.000000 5 C 2.420117 3.420491 1.386943 2.169898 0.000000 6 H 3.431099 4.350622 2.177419 2.538695 1.097834 7 C 2.727482 3.833229 2.408240 3.422991 1.429723 8 H 3.832955 4.938401 3.421086 4.358076 2.209553 9 C 2.518344 3.487427 2.908653 3.989224 2.552797 10 H 3.166965 4.044644 3.403377 4.388568 3.021216 11 H 3.357438 4.255828 3.892365 4.988690 3.440260 12 C 1.501345 2.185478 2.583515 3.549937 2.971677 13 H 2.099253 2.536809 3.331039 4.260443 3.707081 14 H 2.157800 2.450942 3.251271 4.075431 3.778996 15 H 2.344802 2.640044 3.299058 4.022264 3.752688 16 C 2.046478 2.675841 2.535502 3.290229 2.793988 17 C 2.912839 3.824962 2.971620 3.861317 2.496403 18 H 3.710654 4.617543 3.932482 4.892390 3.323292 19 C 3.640147 4.526329 3.098544 3.695765 2.378220 20 O 4.702933 5.637860 3.956223 4.465904 2.945412 21 O 3.413464 4.049403 2.747663 2.963760 2.596460 22 C 2.539958 2.928041 2.427425 2.694811 2.889832 23 O 3.049745 3.014996 2.978103 2.829932 3.774999 6 7 8 9 10 6 H 0.000000 7 C 2.199221 0.000000 8 H 2.550166 1.107115 0.000000 9 C 3.522724 1.501781 2.181972 0.000000 10 H 3.869964 2.146435 2.582657 1.122868 0.000000 11 H 4.335317 2.143985 2.431466 1.122778 1.804960 12 C 4.068547 2.511695 3.475812 1.512742 2.186988 13 H 4.781937 3.107435 3.969896 2.161492 3.010759 14 H 4.849868 3.389404 4.292307 2.171608 2.334910 15 H 4.657516 3.511306 4.361281 3.312646 4.358894 16 C 3.612490 2.722082 3.570645 2.971349 4.028256 17 C 3.141624 1.968499 2.457695 2.647598 3.702108 18 H 3.940515 2.366136 2.492110 2.758422 3.784408 19 C 2.476138 2.476992 2.720906 3.696090 4.581202 20 O 2.622064 3.012618 2.827337 4.403148 5.139479 21 O 2.641449 3.284659 3.829208 4.372371 5.236306 22 C 3.380740 3.458164 4.282423 4.090697 5.026516 23 O 4.182806 4.543283 5.424515 5.069092 5.935118 11 12 13 14 15 11 H 0.000000 12 C 2.143697 0.000000 13 H 2.270854 1.106652 0.000000 14 H 2.754963 1.120563 1.785783 0.000000 15 H 3.435901 2.465214 1.809550 3.362388 0.000000 16 C 3.281629 2.476333 2.258860 3.532387 1.110040 17 C 2.747617 2.931615 2.857197 4.048018 2.271006 18 H 2.406536 3.303293 3.044491 4.354012 2.750145 19 C 3.991678 4.085118 4.216368 5.172060 3.402816 20 O 4.639896 5.070322 5.279571 6.123751 4.592623 21 O 4.878504 4.334196 4.497025 5.354400 3.383309 22 C 4.605688 3.583654 3.590932 4.541550 2.283530 23 O 5.656275 4.314242 4.314848 5.112126 2.958184 16 17 18 19 20 16 C 0.000000 17 C 1.435773 0.000000 18 H 2.276988 1.101465 0.000000 19 C 2.359844 1.498076 2.265988 0.000000 20 O 3.566396 2.509404 2.946847 1.218763 0.000000 21 O 2.361313 2.361176 3.365007 1.417363 2.250439 22 C 1.496112 2.357668 3.390703 2.314317 3.440856 23 O 2.508707 3.564554 4.574158 3.439073 4.472081 21 22 23 21 O 0.000000 22 C 1.418984 0.000000 23 O 2.251590 1.218669 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.278230 1.310818 0.349321 2 1 0 1.425309 2.406953 0.340724 3 6 0 0.479947 0.716829 1.382806 4 1 0 -0.035632 1.349737 2.116807 5 6 0 0.267061 -0.652955 1.338310 6 1 0 -0.472280 -1.147478 1.981787 7 6 0 0.979786 -1.400287 0.349560 8 1 0 0.860253 -2.498616 0.278222 9 6 0 2.306448 -0.928093 -0.172310 10 1 0 3.114049 -1.263286 0.532146 11 1 0 2.503518 -1.427356 -1.158479 12 6 0 2.353454 0.568183 -0.389882 13 1 0 2.211144 0.804091 -1.461690 14 1 0 3.359979 0.969633 -0.104563 15 1 0 0.513785 1.282645 -1.867192 16 6 0 -0.015411 0.675277 -1.103488 17 6 0 -0.159804 -0.753130 -1.119286 18 1 0 0.210126 -1.450610 -1.887333 19 6 0 -1.383564 -1.080434 -0.319588 20 8 0 -1.929470 -2.113319 0.027569 21 8 0 -1.920754 0.131859 0.181099 22 6 0 -1.169095 1.223918 -0.324799 23 8 0 -1.563848 2.343151 -0.047956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652038 1.0129412 0.7271582 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.1360972835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002173 0.003769 -0.002547 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.243949332107E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018604300 -0.012525727 0.012918965 2 1 -0.002281822 -0.008776107 -0.000528232 3 6 -0.011132851 0.021083904 0.013440926 4 1 0.001343211 -0.000944035 -0.000660276 5 6 0.009133937 0.042241024 -0.012046950 6 1 -0.002129898 0.002600735 -0.001775460 7 6 0.017751214 -0.017283612 0.012064901 8 1 -0.001610820 -0.001253104 -0.005503107 9 6 -0.004969609 -0.001343132 -0.002447162 10 1 0.000860429 0.000198719 -0.001765538 11 1 -0.002134725 0.001097377 0.001740242 12 6 -0.007343757 0.020212012 -0.015782286 13 1 0.009460617 0.004522568 0.014416900 14 1 -0.001100018 0.002944737 -0.000904165 15 1 -0.008263992 -0.016308162 -0.003051236 16 6 0.026011769 -0.001771882 -0.022167347 17 6 -0.026247878 0.025089053 0.001109434 18 1 0.006403606 -0.005204771 -0.004931275 19 6 0.022714689 -0.017927903 -0.002516414 20 8 -0.003171269 -0.005792013 0.000140783 21 8 0.002934114 -0.009410051 0.002505048 22 6 -0.008601446 -0.018940551 0.020410054 23 8 0.000978798 -0.002509077 -0.004667805 ------------------------------------------------------------------- Cartesian Forces: Max 0.042241024 RMS 0.012162491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025633552 RMS 0.007438885 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 --- -0.02454 -0.01162 -0.00177 0.00696 0.00870 Eigenvalues --- 0.01124 0.01196 0.01301 0.01657 0.01844 Eigenvalues --- 0.01990 0.02156 0.02312 0.02599 0.03207 Eigenvalues --- 0.03356 0.03551 0.03739 0.03775 0.03811 Eigenvalues --- 0.04346 0.04408 0.05051 0.05176 0.05797 Eigenvalues --- 0.06394 0.07551 0.07809 0.08584 0.09326 Eigenvalues --- 0.10663 0.10822 0.11094 0.11275 0.12598 Eigenvalues --- 0.13310 0.15553 0.16081 0.20741 0.27957 Eigenvalues --- 0.28386 0.29397 0.30937 0.31429 0.32049 Eigenvalues --- 0.32850 0.34105 0.34246 0.34681 0.35493 Eigenvalues --- 0.35997 0.36298 0.36899 0.37569 0.38634 Eigenvalues --- 0.39728 0.41514 0.46823 0.49962 0.54440 Eigenvalues --- 0.63788 1.17106 1.180551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D10 D12 1 0.32376 0.28425 -0.28144 -0.21274 -0.21240 D11 D75 D4 D87 D73 1 -0.20830 0.18231 0.18216 -0.17833 -0.17596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00512 -0.00512 -0.03869 -0.02454 2 R2 0.05480 -0.05480 -0.00084 -0.01162 3 R3 0.01986 -0.01986 -0.00013 -0.00177 4 R4 -0.32376 0.32376 0.00119 0.00696 5 R5 -0.00174 0.00174 -0.00129 0.00870 6 R6 -0.03860 0.03860 -0.00159 0.01124 7 R7 -0.00174 0.00174 0.00295 0.01196 8 R8 0.05321 -0.05321 -0.00017 0.01301 9 R9 0.00538 -0.00538 -0.00103 0.01657 10 R10 0.01454 -0.01454 0.00157 0.01844 11 R11 -0.28425 0.28425 -0.00071 0.01990 12 R12 -0.00218 0.00218 -0.00203 0.02156 13 R13 -0.00103 0.00103 0.00012 0.02312 14 R14 -0.00020 0.00020 -0.00272 0.02599 15 R15 -0.00669 0.00669 -0.00124 0.03207 16 R16 -0.00155 0.00155 0.00193 0.03356 17 R17 0.28144 -0.28144 -0.00199 0.03551 18 R18 0.01147 -0.01147 -0.00077 0.03739 19 R19 0.06323 -0.06323 -0.00071 0.03775 20 R20 0.00223 -0.00223 -0.00478 0.03811 21 R21 0.00909 -0.00909 -0.00070 0.04346 22 R22 0.00285 -0.00285 0.00160 0.04408 23 R23 0.00124 -0.00124 0.00093 0.05051 24 R24 0.00045 -0.00045 -0.00317 0.05176 25 R25 0.00067 -0.00067 -0.00135 0.05797 26 R26 0.00121 -0.00121 -0.00037 0.06394 27 A1 -0.02208 0.02208 -0.00451 0.07551 28 A2 -0.01151 0.01151 -0.00186 0.07809 29 A3 -0.01827 0.01827 -0.00173 0.08584 30 A4 -0.03124 0.03124 0.00181 0.09326 31 A5 0.07130 -0.07130 0.00239 0.10663 32 A6 0.09682 -0.09682 -0.00145 0.10822 33 A7 -0.00881 0.00881 -0.00083 0.11094 34 A8 -0.01649 0.01649 0.00147 0.11275 35 A9 0.02387 -0.02387 0.00134 0.12598 36 A10 0.02637 -0.02637 -0.00151 0.13310 37 A11 -0.01860 0.01860 0.00285 0.15553 38 A12 -0.00833 0.00833 0.00095 0.16081 39 A13 -0.02083 0.02083 -0.01186 0.20741 40 A14 -0.03506 0.03506 -0.02416 0.27957 41 A15 0.06665 -0.06665 0.00811 0.28386 42 A16 -0.01429 0.01429 -0.00099 0.29397 43 A17 0.03224 -0.03224 0.00548 0.30937 44 A18 0.04922 -0.04922 -0.00362 0.31429 45 A19 0.00432 -0.00432 0.00062 0.32049 46 A20 -0.00034 0.00034 0.00555 0.32850 47 A21 -0.01314 0.01314 0.00038 0.34105 48 A22 0.00254 -0.00254 -0.01456 0.34246 49 A23 0.00798 -0.00798 -0.00033 0.34681 50 A24 -0.00080 0.00080 -0.00169 0.35493 51 A25 -0.01107 0.01107 0.00981 0.35997 52 A26 0.00489 -0.00489 0.00430 0.36298 53 A27 -0.00034 0.00034 0.00531 0.36899 54 A28 -0.00089 0.00089 0.00396 0.37569 55 A29 0.00660 -0.00660 -0.00231 0.38634 56 A30 0.00140 -0.00140 0.01437 0.39728 57 A31 -0.11369 0.11369 0.00695 0.41514 58 A32 -0.02083 0.02083 0.00301 0.46823 59 A33 0.06330 -0.06330 0.01498 0.49962 60 A34 -0.01603 0.01603 -0.00936 0.54440 61 A35 0.12537 -0.12537 -0.00081 0.63788 62 A36 -0.04256 0.04256 -0.00002 1.17106 63 A37 -0.02644 0.02644 0.00304 1.18055 64 A38 -0.00918 0.00918 0.000001000.00000 65 A39 0.03260 -0.03260 0.000001000.00000 66 A40 0.03956 -0.03956 0.000001000.00000 67 A41 0.10328 -0.10328 0.000001000.00000 68 A42 -0.04377 0.04377 0.000001000.00000 69 A43 -0.00949 0.00949 0.000001000.00000 70 A44 -0.02231 0.02231 0.000001000.00000 71 A45 -0.00295 0.00295 0.000001000.00000 72 A46 0.00473 -0.00473 0.000001000.00000 73 A47 -0.00225 0.00225 0.000001000.00000 74 A48 0.00868 -0.00868 0.000001000.00000 75 A49 0.00461 -0.00461 0.000001000.00000 76 A50 -0.00247 0.00247 0.000001000.00000 77 A51 -0.00212 0.00212 0.000001000.00000 78 D1 0.00944 -0.00944 0.000001000.00000 79 D2 -0.00254 0.00254 0.000001000.00000 80 D3 -0.17018 0.17018 0.000001000.00000 81 D4 -0.18216 0.18216 0.000001000.00000 82 D5 -0.00785 0.00785 0.000001000.00000 83 D6 -0.01983 0.01983 0.000001000.00000 84 D7 0.04119 -0.04119 0.000001000.00000 85 D8 0.03675 -0.03675 0.000001000.00000 86 D9 0.04084 -0.04084 0.000001000.00000 87 D10 0.21274 -0.21274 0.000001000.00000 88 D11 0.20830 -0.20830 0.000001000.00000 89 D12 0.21240 -0.21240 0.000001000.00000 90 D13 0.06245 -0.06245 0.000001000.00000 91 D14 0.05801 -0.05801 0.000001000.00000 92 D15 0.06210 -0.06210 0.000001000.00000 93 D16 0.02011 -0.02011 0.000001000.00000 94 D17 0.00047 -0.00047 0.000001000.00000 95 D18 0.04274 -0.04274 0.000001000.00000 96 D19 0.02662 -0.02662 0.000001000.00000 97 D20 0.00698 -0.00698 0.000001000.00000 98 D21 0.04925 -0.04925 0.000001000.00000 99 D22 -0.00711 0.00711 0.000001000.00000 100 D23 -0.02676 0.02676 0.000001000.00000 101 D24 0.01552 -0.01552 0.000001000.00000 102 D25 -0.00834 0.00834 0.000001000.00000 103 D26 -0.01718 0.01718 0.000001000.00000 104 D27 -0.02279 0.02279 0.000001000.00000 105 D28 -0.03163 0.03163 0.000001000.00000 106 D29 -0.00389 0.00389 0.000001000.00000 107 D30 0.16528 -0.16528 0.000001000.00000 108 D31 0.07170 -0.07170 0.000001000.00000 109 D32 -0.01095 0.01095 0.000001000.00000 110 D33 0.15821 -0.15821 0.000001000.00000 111 D34 0.06464 -0.06464 0.000001000.00000 112 D35 -0.11778 0.11778 0.000001000.00000 113 D36 -0.11259 0.11259 0.000001000.00000 114 D37 -0.12211 0.12211 0.000001000.00000 115 D38 0.04017 -0.04017 0.000001000.00000 116 D39 0.04536 -0.04536 0.000001000.00000 117 D40 0.03584 -0.03584 0.000001000.00000 118 D41 -0.01569 0.01569 0.000001000.00000 119 D42 -0.01050 0.01050 0.000001000.00000 120 D43 -0.02002 0.02002 0.000001000.00000 121 D44 -0.01521 0.01521 0.000001000.00000 122 D45 -0.03245 0.03245 0.000001000.00000 123 D46 -0.03763 0.03763 0.000001000.00000 124 D47 -0.01059 0.01059 0.000001000.00000 125 D48 -0.02782 0.02782 0.000001000.00000 126 D49 -0.03300 0.03300 0.000001000.00000 127 D50 -0.00135 0.00135 0.000001000.00000 128 D51 -0.01859 0.01859 0.000001000.00000 129 D52 -0.02377 0.02377 0.000001000.00000 130 D53 -0.06239 0.06239 0.000001000.00000 131 D54 -0.06069 0.06069 0.000001000.00000 132 D55 -0.06587 0.06587 0.000001000.00000 133 D56 -0.06440 0.06440 0.000001000.00000 134 D57 -0.06270 0.06270 0.000001000.00000 135 D58 -0.06788 0.06788 0.000001000.00000 136 D59 -0.07149 0.07149 0.000001000.00000 137 D60 -0.06979 0.06979 0.000001000.00000 138 D61 -0.07497 0.07497 0.000001000.00000 139 D62 0.00188 -0.00188 0.000001000.00000 140 D63 -0.00903 0.00903 0.000001000.00000 141 D64 -0.00077 0.00077 0.000001000.00000 142 D65 0.09669 -0.09669 0.000001000.00000 143 D66 -0.03706 0.03706 0.000001000.00000 144 D67 0.16278 -0.16278 0.000001000.00000 145 D68 0.00984 -0.00984 0.000001000.00000 146 D69 -0.04930 0.04930 0.000001000.00000 147 D70 0.13016 -0.13016 0.000001000.00000 148 D71 0.05564 -0.05564 0.000001000.00000 149 D72 -0.00350 0.00350 0.000001000.00000 150 D73 0.17596 -0.17596 0.000001000.00000 151 D74 -0.12317 0.12317 0.000001000.00000 152 D75 -0.18231 0.18231 0.000001000.00000 153 D76 -0.00285 0.00285 0.000001000.00000 154 D77 -0.01786 0.01786 0.000001000.00000 155 D78 -0.01521 0.01521 0.000001000.00000 156 D79 -0.16915 0.16915 0.000001000.00000 157 D80 -0.16650 0.16650 0.000001000.00000 158 D81 0.00609 -0.00609 0.000001000.00000 159 D82 0.00874 -0.00874 0.000001000.00000 160 D83 0.07258 -0.07258 0.000001000.00000 161 D84 0.06517 -0.06517 0.000001000.00000 162 D85 0.00614 -0.00614 0.000001000.00000 163 D86 -0.00127 0.00127 0.000001000.00000 164 D87 0.17833 -0.17833 0.000001000.00000 165 D88 0.17092 -0.17092 0.000001000.00000 166 D89 0.00571 -0.00571 0.000001000.00000 167 D90 -0.00032 0.00032 0.000001000.00000 168 D91 -0.00787 0.00787 0.000001000.00000 169 D92 -0.00997 0.00997 0.000001000.00000 RFO step: Lambda0=2.832278327D-02 Lambda=-1.17969252D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.04017358 RMS(Int)= 0.00406003 Iteration 2 RMS(Cart)= 0.00412860 RMS(Int)= 0.00106208 Iteration 3 RMS(Cart)= 0.00002214 RMS(Int)= 0.00106191 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00106191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09002 -0.00292 0.00000 -0.00494 -0.00494 2.08508 R2 2.71106 -0.01035 0.00000 -0.00766 -0.00739 2.70367 R3 2.83713 -0.00466 0.00000 -0.00923 -0.00995 2.82718 R4 3.86728 0.02287 0.00000 0.09617 0.09720 3.96449 R5 2.07453 0.00084 0.00000 0.00218 0.00218 2.07671 R6 2.62094 -0.01951 0.00000 -0.01518 -0.01476 2.60618 R7 2.07461 0.00170 0.00000 0.00159 0.00159 2.07620 R8 2.70178 -0.00074 0.00000 0.00618 0.00635 2.70813 R9 2.09214 -0.00136 0.00000 -0.00253 -0.00253 2.08962 R10 2.83795 -0.00329 0.00000 -0.00127 -0.00111 2.83684 R11 3.71992 0.01945 0.00000 -0.02887 -0.03017 3.68976 R12 2.12191 -0.00010 0.00000 0.00025 0.00025 2.12216 R13 2.12174 0.00123 0.00000 0.00154 0.00154 2.12328 R14 2.85867 -0.00456 0.00000 -0.00465 -0.00407 2.85460 R15 2.09127 0.00924 0.00000 0.01465 0.01639 2.10766 R16 2.11756 0.00230 0.00000 -0.00152 -0.00152 2.11603 R17 3.41955 0.00681 0.00000 -0.23717 -0.23613 3.18342 R18 2.09767 -0.00802 0.00000 -0.01151 -0.01446 2.08321 R19 2.71322 0.00918 0.00000 0.01074 0.01010 2.72332 R20 2.82724 0.00043 0.00000 -0.00987 -0.00961 2.81764 R21 2.08147 -0.00556 0.00000 -0.00537 -0.00537 2.07610 R22 2.83095 0.00463 0.00000 0.00706 0.00693 2.83789 R23 2.30313 0.00467 0.00000 0.00063 0.00063 2.30375 R24 2.67843 -0.00902 0.00000 -0.01209 -0.01238 2.66604 R25 2.68149 -0.00940 0.00000 -0.00561 -0.00569 2.67580 R26 2.30295 0.00466 0.00000 0.00103 0.00103 2.30398 A1 2.08282 -0.00086 0.00000 0.00297 0.00226 2.08508 A2 1.97270 -0.00113 0.00000 0.00921 0.00814 1.98084 A3 1.96745 -0.00894 0.00000 -0.00885 -0.00739 1.96006 A4 2.15124 -0.00221 0.00000 0.01675 0.01572 2.16696 A5 1.60189 0.01553 0.00000 -0.01954 -0.01935 1.58253 A6 1.52035 0.00202 0.00000 -0.03850 -0.03945 1.48090 A7 2.09935 -0.00201 0.00000 -0.00406 -0.00398 2.09537 A8 2.06146 0.00248 0.00000 0.00623 0.00605 2.06751 A9 2.11619 -0.00062 0.00000 -0.00320 -0.00307 2.11312 A10 2.12874 -0.00169 0.00000 -0.00384 -0.00383 2.12491 A11 2.05095 0.00147 0.00000 0.00179 0.00110 2.05205 A12 2.10089 -0.00020 0.00000 -0.00076 -0.00082 2.10007 A13 2.10517 0.00033 0.00000 0.00030 0.00037 2.10553 A14 2.11337 -0.00864 0.00000 -0.01327 -0.01359 2.09978 A15 1.62642 0.01545 0.00000 0.00074 0.00160 1.62802 A16 1.96591 0.00269 0.00000 0.01403 0.01446 1.98037 A17 1.78806 -0.00358 0.00000 -0.01487 -0.01521 1.77286 A18 1.72009 -0.00107 0.00000 0.01076 0.00987 1.72997 A19 1.90021 -0.00182 0.00000 -0.00129 -0.00089 1.89932 A20 1.89701 0.00130 0.00000 0.00540 0.00540 1.90241 A21 1.96972 0.00038 0.00000 -0.00392 -0.00456 1.96516 A22 1.86718 -0.00008 0.00000 -0.00295 -0.00305 1.86413 A23 1.94244 -0.00027 0.00000 0.00616 0.00593 1.94837 A24 1.88393 0.00055 0.00000 -0.00334 -0.00272 1.88121 A25 1.97816 -0.00307 0.00000 -0.00893 -0.01161 1.96655 A26 1.85388 0.00104 0.00000 -0.01026 -0.01267 1.84120 A27 1.91847 0.00108 0.00000 0.02447 0.02638 1.94485 A28 1.92427 0.00085 0.00000 -0.01910 -0.01487 1.90940 A29 1.92373 0.00236 0.00000 0.01980 0.01932 1.94305 A30 1.86058 -0.00230 0.00000 -0.00723 -0.00853 1.85205 A31 1.97581 0.00078 0.00000 0.08299 0.08193 2.05774 A32 1.71965 0.00504 0.00000 -0.00392 -0.00739 1.71226 A33 1.58793 -0.00021 0.00000 -0.03663 -0.03611 1.55182 A34 1.96096 -0.01047 0.00000 -0.03065 -0.03056 1.93041 A35 1.57487 0.02166 0.00000 -0.01365 -0.01286 1.56202 A36 2.19534 0.00311 0.00000 0.02237 0.01910 2.21444 A37 2.12358 -0.00291 0.00000 0.01369 0.01360 2.13718 A38 1.86817 -0.00470 0.00000 0.00297 0.00215 1.87032 A39 1.83448 -0.00038 0.00000 0.01984 0.01971 1.85419 A40 1.68877 -0.00706 0.00000 -0.04243 -0.04265 1.64612 A41 1.57355 0.02563 0.00000 0.00414 0.00470 1.57826 A42 2.21915 0.00319 0.00000 0.01157 0.01160 2.23075 A43 1.86883 -0.00738 0.00000 -0.01583 -0.01582 1.85302 A44 2.10393 -0.00272 0.00000 0.01494 0.01474 2.11867 A45 2.35056 -0.00192 0.00000 -0.00907 -0.00904 2.34153 A46 1.88736 0.00826 0.00000 0.01225 0.01173 1.89909 A47 2.04259 -0.00606 0.00000 -0.00102 -0.00097 2.04162 A48 1.90874 -0.00465 0.00000 -0.00798 -0.00851 1.90023 A49 1.88790 0.00869 0.00000 0.00730 0.00749 1.89539 A50 2.35295 -0.00130 0.00000 -0.00086 -0.00102 2.35193 A51 2.04231 -0.00735 0.00000 -0.00631 -0.00647 2.03584 D1 0.07263 0.00183 0.00000 -0.00034 0.00029 0.07291 D2 3.09648 0.00040 0.00000 -0.01028 -0.00914 3.08733 D3 2.77521 -0.00988 0.00000 0.08069 0.08156 2.85677 D4 -0.48413 -0.01132 0.00000 0.07075 0.07213 -0.41199 D5 -1.97713 0.00269 0.00000 0.02193 0.02081 -1.95632 D6 1.04672 0.00126 0.00000 0.01199 0.01138 1.05810 D7 2.95649 0.00335 0.00000 -0.04271 -0.04275 2.91374 D8 -1.21121 0.00328 0.00000 -0.07883 -0.07606 -1.28726 D9 0.79518 0.00167 0.00000 -0.08080 -0.08015 0.71502 D10 0.22927 0.01432 0.00000 -0.11762 -0.11826 0.11101 D11 2.34476 0.01425 0.00000 -0.15374 -0.15157 2.19319 D12 -1.93204 0.01264 0.00000 -0.15571 -0.15566 -2.08771 D13 -1.34563 -0.00569 0.00000 -0.06819 -0.06721 -1.41284 D14 0.76986 -0.00576 0.00000 -0.10431 -0.10052 0.66934 D15 2.77624 -0.00737 0.00000 -0.10629 -0.10462 2.67162 D16 0.83694 0.00298 0.00000 -0.00131 -0.00028 0.83666 D17 3.10143 0.00259 0.00000 -0.00707 -0.00713 3.09430 D18 -1.28681 0.00540 0.00000 -0.01413 -0.01404 -1.30086 D19 2.98349 0.00731 0.00000 -0.01085 -0.00971 2.97379 D20 -1.03520 0.00693 0.00000 -0.01661 -0.01656 -1.05176 D21 0.85973 0.00974 0.00000 -0.02367 -0.02347 0.83627 D22 -1.14918 0.00449 0.00000 0.00654 0.00826 -1.14092 D23 1.11531 0.00410 0.00000 0.00079 0.00141 1.11672 D24 3.01025 0.00691 0.00000 -0.00628 -0.00550 3.00475 D25 -2.94606 0.00108 0.00000 0.02978 0.02930 -2.91676 D26 0.11829 -0.00513 0.00000 -0.01192 -0.01208 0.10621 D27 0.07660 -0.00046 0.00000 0.01969 0.01972 0.09631 D28 3.14095 -0.00667 0.00000 -0.02201 -0.02166 3.11928 D29 3.12542 0.00237 0.00000 0.00764 0.00735 3.13276 D30 0.48065 0.01485 0.00000 0.00128 0.00051 0.48116 D31 -1.29919 0.00800 0.00000 -0.00945 -0.00957 -1.30876 D32 -0.09213 -0.00380 0.00000 -0.03351 -0.03356 -0.12569 D33 -2.73689 0.00867 0.00000 -0.03986 -0.04039 -2.77729 D34 1.76645 0.00183 0.00000 -0.05060 -0.05048 1.71597 D35 1.46406 -0.01075 0.00000 -0.04752 -0.04732 1.41674 D36 -2.79106 -0.01113 0.00000 -0.04877 -0.04848 -2.83954 D37 -0.70184 -0.00933 0.00000 -0.05177 -0.05113 -0.75297 D38 -1.21699 0.00112 0.00000 -0.05051 -0.05067 -1.26766 D39 0.81107 0.00074 0.00000 -0.05177 -0.05183 0.75925 D40 2.90029 0.00255 0.00000 -0.05477 -0.05447 2.84582 D41 -3.09134 0.00487 0.00000 -0.04310 -0.04267 -3.13401 D42 -1.06328 0.00450 0.00000 -0.04435 -0.04383 -1.10711 D43 1.02594 0.00630 0.00000 -0.04735 -0.04648 0.97946 D44 1.03515 -0.00717 0.00000 -0.01284 -0.01285 1.02230 D45 -2.95393 -0.00706 0.00000 -0.01186 -0.01222 -2.96615 D46 -0.84548 -0.00675 0.00000 0.00067 0.00041 -0.84507 D47 -3.11313 -0.00298 0.00000 -0.01537 -0.01507 -3.12820 D48 -0.81902 -0.00287 0.00000 -0.01438 -0.01444 -0.83346 D49 1.28942 -0.00256 0.00000 -0.00186 -0.00180 1.28762 D50 -1.09583 -0.00144 0.00000 -0.00114 -0.00088 -1.09670 D51 1.19828 -0.00133 0.00000 -0.00016 -0.00024 1.19804 D52 -2.97645 -0.00102 0.00000 0.01237 0.01239 -2.96406 D53 0.32372 -0.00321 0.00000 0.10290 0.10245 0.42618 D54 -1.75169 -0.00311 0.00000 0.13517 0.13574 -1.61594 D55 2.48216 -0.00223 0.00000 0.14359 0.14370 2.62586 D56 -1.81879 -0.00090 0.00000 0.10284 0.10253 -1.71626 D57 2.38899 -0.00080 0.00000 0.13510 0.13582 2.52481 D58 0.33965 0.00008 0.00000 0.14353 0.14378 0.48343 D59 2.42046 -0.00098 0.00000 0.10496 0.10454 2.52500 D60 0.34506 -0.00088 0.00000 0.13722 0.13783 0.48289 D61 -1.70428 0.00000 0.00000 0.14565 0.14579 -1.55849 D62 -0.42963 0.00035 0.00000 0.10318 0.10690 -0.32273 D63 1.72011 -0.00223 0.00000 0.07459 0.07685 1.79696 D64 -2.47506 -0.00030 0.00000 0.08352 0.08684 -2.38822 D65 -0.53892 -0.00062 0.00000 -0.14477 -0.14667 -0.68559 D66 -1.24993 0.00749 0.00000 0.11390 0.11189 -1.13804 D67 2.40912 0.02024 0.00000 0.01456 0.01177 2.42089 D68 0.02003 -0.00122 0.00000 0.01447 0.01450 0.03453 D69 -1.91634 0.00703 0.00000 0.04825 0.04883 -1.86751 D70 1.67685 0.02433 0.00000 0.02085 0.02114 1.69799 D71 1.91577 -0.00883 0.00000 -0.04946 -0.05083 1.86494 D72 -0.02059 -0.00057 0.00000 -0.01568 -0.01651 -0.03710 D73 -2.71059 0.01673 0.00000 -0.04309 -0.04419 -2.75478 D74 -1.68178 -0.01999 0.00000 0.03983 0.03903 -1.64275 D75 2.66504 -0.01173 0.00000 0.07361 0.07336 2.73840 D76 -0.02496 0.00557 0.00000 0.04620 0.04567 0.02071 D77 -1.91373 -0.00042 0.00000 0.01570 0.01543 -1.89830 D78 1.21878 0.00554 0.00000 0.03349 0.03350 1.25227 D79 2.77601 -0.01349 0.00000 0.06693 0.06616 2.84217 D80 -0.37467 -0.00753 0.00000 0.08472 0.08422 -0.29045 D81 0.06755 -0.00484 0.00000 -0.02081 -0.02076 0.04679 D82 -3.08313 0.00112 0.00000 -0.00302 -0.00270 -3.08583 D83 -1.23577 -0.00118 0.00000 -0.06956 -0.06941 -1.30518 D84 1.82193 0.00302 0.00000 -0.03549 -0.03546 1.78647 D85 -3.08361 -0.00833 0.00000 -0.09029 -0.09005 3.10953 D86 -0.02590 -0.00413 0.00000 -0.05622 -0.05610 -0.08200 D87 0.47376 0.00565 0.00000 -0.11521 -0.11530 0.35846 D88 -2.75172 0.00985 0.00000 -0.08115 -0.08135 -2.83307 D89 0.06950 0.00090 0.00000 0.04329 0.04349 0.11299 D90 -3.13903 0.00433 0.00000 0.06988 0.07024 -3.06879 D91 -0.08514 0.00236 0.00000 -0.01449 -0.01453 -0.09967 D92 3.06369 -0.00241 0.00000 -0.02867 -0.02890 3.03479 Item Value Threshold Converged? Maximum Force 0.025634 0.000450 NO RMS Force 0.007439 0.000300 NO Maximum Displacement 0.233368 0.001800 NO RMS Displacement 0.040866 0.001200 NO Predicted change in Energy= 8.195285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354459 1.074766 1.155206 2 1 0 2.320136 1.224901 0.642985 3 6 0 0.183142 0.797690 0.381770 4 1 0 0.260355 0.667654 -0.706723 5 6 0 -0.999568 0.549236 1.046201 6 1 0 -1.874932 0.130110 0.531265 7 6 0 -1.008548 0.716062 2.469511 8 1 0 -1.931617 0.538514 3.051889 9 6 0 -0.064596 1.681877 3.125049 10 1 0 -0.491188 2.717476 3.043307 11 1 0 0.000545 1.442919 4.221004 12 6 0 1.331481 1.607891 2.552887 13 1 0 1.940992 0.893297 3.154385 14 1 0 1.853028 2.596330 2.622390 15 1 0 2.220709 -0.638840 2.512374 16 6 0 1.223995 -0.807419 2.072599 17 6 0 -0.023188 -0.940324 2.782307 18 1 0 -0.184366 -0.928452 3.868979 19 6 0 -0.951428 -1.679539 1.861887 20 8 0 -2.098646 -2.081139 1.955689 21 8 0 -0.305878 -1.870533 0.622061 22 6 0 1.036315 -1.433102 0.732277 23 8 0 1.759453 -1.640292 -0.227215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103378 0.000000 3 C 1.430720 2.194877 0.000000 4 H 2.197632 2.524863 1.098949 0.000000 5 C 2.414437 3.411677 1.379130 2.161984 0.000000 6 H 3.422082 4.337009 2.168797 2.526068 1.098676 7 C 2.727612 3.830829 2.405296 3.420661 1.433082 8 H 3.831875 4.934709 3.415979 4.352998 2.211699 9 C 2.502515 3.472235 2.892878 3.977024 2.545321 10 H 3.109636 3.986586 3.350235 4.339276 2.991346 11 H 3.371607 4.269690 3.897355 4.995101 3.446486 12 C 1.496082 2.184455 2.586282 3.557585 2.970629 13 H 2.091332 2.561414 3.284292 4.217062 3.634517 14 H 2.171717 2.452968 3.323252 4.164060 3.848671 15 H 2.351327 2.641596 3.279446 3.989048 3.732475 16 C 2.097916 2.715814 2.553165 3.290756 2.799685 17 C 2.933591 3.841363 2.970832 3.852185 2.487201 18 H 3.707483 4.616979 3.908357 4.866455 3.288798 19 C 3.660971 4.541434 3.100751 3.684494 2.373836 20 O 4.745992 5.672629 3.996427 4.495463 2.992325 21 O 3.422828 4.059323 2.723288 2.920391 2.552721 22 C 2.563101 2.953159 2.413958 2.661956 2.858851 23 O 3.073540 3.046464 2.966374 2.793535 3.745373 6 7 8 9 10 6 H 0.000000 7 C 2.202444 0.000000 8 H 2.554125 1.105778 0.000000 9 C 3.523211 1.501191 2.190525 0.000000 10 H 3.862586 2.145358 2.612047 1.122999 0.000000 11 H 4.342241 2.148096 2.432700 1.123593 1.803681 12 C 4.068399 2.505602 3.469925 1.510587 2.189478 13 H 4.693026 3.033191 3.890177 2.155251 3.042281 14 H 4.934849 3.427447 4.329274 2.183156 2.384784 15 H 4.614147 3.502241 4.349603 3.314169 4.347543 16 C 3.585808 2.731809 3.567693 2.994114 4.038442 17 C 3.105153 1.952534 2.429349 2.644831 3.696843 18 H 3.888304 2.311323 2.423327 2.716909 3.750822 19 C 2.428630 2.472120 2.701229 3.698807 4.576169 20 O 2.639820 3.045761 2.844668 4.434530 5.176248 21 O 2.544160 3.255348 3.788219 4.352332 5.191012 22 C 3.310498 3.437783 4.251646 4.079272 4.990133 23 O 4.113194 4.526208 5.396639 5.059806 5.895069 11 12 13 14 15 11 H 0.000000 12 C 2.140378 0.000000 13 H 2.281467 1.115325 0.000000 14 H 2.705108 1.119756 1.786359 0.000000 15 H 3.490309 2.416644 1.684595 3.257854 0.000000 16 C 3.343127 2.464945 2.139342 3.504777 1.102388 17 C 2.783929 2.895024 2.712676 4.006705 2.280094 18 H 2.404478 3.234645 2.889041 4.257822 2.776443 19 C 4.027584 4.061570 4.081192 5.169758 3.401270 20 O 4.685855 5.072608 5.157792 6.159458 4.587695 21 O 4.901556 4.302147 4.370337 5.349305 3.387328 22 C 4.638484 3.556597 3.478100 4.525027 2.280874 23 O 5.690922 4.296838 4.229332 5.106659 2.953136 16 17 18 19 20 16 C 0.000000 17 C 1.441116 0.000000 18 H 2.285850 1.098624 0.000000 19 C 2.353180 1.501746 2.276167 0.000000 20 O 3.560333 2.508442 2.941740 1.219094 0.000000 21 O 2.361097 2.368938 3.383011 1.410809 2.244311 22 C 1.491028 2.359662 3.403474 2.299538 3.427050 23 O 2.503904 3.567210 4.589548 3.422683 4.454699 21 22 23 21 O 0.000000 22 C 1.415972 0.000000 23 O 2.244966 1.219213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.329330 1.294276 0.353832 2 1 0 1.495868 2.384764 0.330502 3 6 0 0.498584 0.730851 1.373328 4 1 0 -0.023155 1.387481 2.083480 5 6 0 0.251718 -0.625703 1.344761 6 1 0 -0.532919 -1.083661 1.962586 7 6 0 0.953292 -1.407244 0.369717 8 1 0 0.800063 -2.500590 0.307586 9 6 0 2.295087 -0.961998 -0.135174 10 1 0 3.080347 -1.262790 0.609150 11 1 0 2.526247 -1.507724 -1.089746 12 6 0 2.342976 0.519297 -0.427316 13 1 0 2.089933 0.693837 -1.499442 14 1 0 3.374197 0.930244 -0.280485 15 1 0 0.545575 1.260241 -1.862766 16 6 0 -0.016405 0.662545 -1.126426 17 6 0 -0.158496 -0.771375 -1.104050 18 1 0 0.237281 -1.498787 -1.825998 19 6 0 -1.398550 -1.056364 -0.306374 20 8 0 -1.995635 -2.073871 0.000803 21 8 0 -1.896349 0.158447 0.210167 22 6 0 -1.140742 1.228581 -0.327279 23 8 0 -1.524791 2.355399 -0.064092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2716605 1.0122014 0.7295537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.7170750290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.005523 -0.000130 0.008742 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158603040319E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 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 -0.016907171 -0.010889470 0.005170587 2 1 -0.000964360 -0.007651092 -0.001460804 3 6 0.001391807 0.024928730 0.008769218 4 1 0.001411347 -0.000151041 -0.000714166 5 6 -0.002888629 0.039533927 -0.001511138 6 1 -0.003250903 0.004279583 -0.001904503 7 6 0.016602235 -0.014320011 0.004103685 8 1 -0.002404065 0.000145056 -0.004965642 9 6 -0.006397851 0.000842474 0.000822189 10 1 0.001197237 0.000218557 -0.001998612 11 1 -0.002292014 0.001015796 0.001234701 12 6 -0.005069440 0.018434311 -0.009957944 13 1 0.008009963 0.012125021 0.015995961 14 1 -0.002605385 0.003242295 -0.002139244 15 1 -0.003509189 -0.020304013 -0.002396798 16 6 0.009484561 -0.006301254 -0.018631988 17 6 -0.015597249 0.020901853 -0.007724435 18 1 0.007331413 -0.008458000 -0.002547135 19 6 0.017325561 -0.019956680 0.004706864 20 8 -0.004281105 -0.004122803 -0.000034472 21 8 0.003324637 -0.011770337 0.001801304 22 6 -0.001779652 -0.019914346 0.018851700 23 8 0.001868250 -0.001828557 -0.005469330 ------------------------------------------------------------------- Cartesian Forces: Max 0.039533927 RMS 0.010644605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030883101 RMS 0.007665022 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 --- -0.02987 -0.00603 0.00019 0.00738 0.00881 Eigenvalues --- 0.01116 0.01155 0.01300 0.01660 0.01829 Eigenvalues --- 0.01991 0.02160 0.02318 0.02605 0.03208 Eigenvalues --- 0.03351 0.03551 0.03729 0.03773 0.03812 Eigenvalues --- 0.04333 0.04391 0.05048 0.05165 0.05769 Eigenvalues --- 0.06386 0.07518 0.07804 0.08579 0.09271 Eigenvalues --- 0.10638 0.10793 0.11070 0.11242 0.12519 Eigenvalues --- 0.13293 0.15533 0.16027 0.20722 0.27890 Eigenvalues --- 0.28305 0.29375 0.30895 0.31406 0.32048 Eigenvalues --- 0.32817 0.34097 0.34218 0.34669 0.35470 Eigenvalues --- 0.35972 0.36286 0.36878 0.37542 0.38564 Eigenvalues --- 0.39659 0.41469 0.46808 0.49927 0.54428 Eigenvalues --- 0.63786 1.17104 1.180531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D10 D67 1 0.34169 0.32592 -0.24308 -0.20632 -0.19644 D12 D11 D4 D75 D30 1 -0.19473 -0.19080 0.18956 0.18221 -0.18155 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00421 -0.00421 -0.03778 -0.02987 2 R2 0.06277 -0.06277 0.00251 -0.00603 3 R3 0.01783 -0.01783 0.00140 0.00019 4 R4 -0.34169 0.34169 0.00368 0.00738 5 R5 -0.00133 0.00133 -0.00490 0.00881 6 R6 -0.04655 0.04655 -0.00252 0.01116 7 R7 -0.00144 0.00144 0.00325 0.01155 8 R8 0.06246 -0.06246 -0.00007 0.01300 9 R9 0.00519 -0.00519 0.00025 0.01660 10 R10 0.01384 -0.01384 0.00158 0.01829 11 R11 -0.32592 0.32592 -0.00121 0.01991 12 R12 -0.00237 0.00237 -0.00075 0.02160 13 R13 -0.00061 0.00061 0.00138 0.02318 14 R14 -0.00390 0.00390 -0.00128 0.02605 15 R15 -0.00862 0.00862 -0.00250 0.03208 16 R16 -0.00218 0.00218 0.00140 0.03351 17 R17 0.24308 -0.24308 0.00079 0.03551 18 R18 0.01501 -0.01501 -0.00175 0.03729 19 R19 0.07212 -0.07212 -0.00099 0.03773 20 R20 -0.00146 0.00146 -0.00547 0.03812 21 R21 0.00841 -0.00841 -0.00239 0.04333 22 R22 0.00505 -0.00505 0.00188 0.04391 23 R23 0.00162 -0.00162 0.00215 0.05048 24 R24 -0.00040 0.00040 -0.00200 0.05165 25 R25 0.00034 -0.00034 -0.00210 0.05769 26 R26 0.00166 -0.00166 0.00068 0.06386 27 A1 -0.01981 0.01981 0.00524 0.07518 28 A2 -0.01140 0.01140 -0.00199 0.07804 29 A3 -0.02550 0.02550 -0.00211 0.08579 30 A4 -0.02063 0.02063 0.00237 0.09271 31 A5 0.07364 -0.07364 0.00240 0.10638 32 A6 0.09785 -0.09785 -0.00020 0.10793 33 A7 -0.01125 0.01125 -0.00040 0.11070 34 A8 -0.01740 0.01740 0.00104 0.11242 35 A9 0.02560 -0.02560 0.00257 0.12519 36 A10 0.02945 -0.02945 -0.00155 0.13293 37 A11 -0.02229 0.02229 0.00534 0.15533 38 A12 -0.00980 0.00980 0.00065 0.16027 39 A13 -0.02026 0.02026 -0.01797 0.20722 40 A14 -0.03864 0.03864 -0.02351 0.27890 41 A15 0.07251 -0.07251 0.01114 0.28305 42 A16 -0.01734 0.01734 0.00075 0.29375 43 A17 0.03072 -0.03072 0.00694 0.30895 44 A18 0.05925 -0.05925 -0.00333 0.31406 45 A19 0.00656 -0.00656 0.00061 0.32048 46 A20 0.00013 -0.00013 0.00582 0.32817 47 A21 -0.01760 0.01760 -0.00006 0.34097 48 A22 0.00156 -0.00156 -0.01479 0.34218 49 A23 0.01291 -0.01291 0.00009 0.34669 50 A24 -0.00296 0.00296 -0.00349 0.35470 51 A25 -0.01122 0.01122 0.00999 0.35972 52 A26 -0.00054 0.00054 0.00367 0.36286 53 A27 0.00455 -0.00455 0.00380 0.36878 54 A28 -0.00739 0.00739 0.00354 0.37542 55 A29 0.01253 -0.01253 -0.00012 0.38564 56 A30 0.00171 -0.00171 0.01281 0.39659 57 A31 -0.11024 0.11024 0.00410 0.41469 58 A32 -0.01921 0.01921 0.00234 0.46808 59 A33 0.05512 -0.05512 0.01267 0.49927 60 A34 -0.02446 0.02446 -0.00801 0.54428 61 A35 0.13457 -0.13457 0.00299 0.63786 62 A36 -0.03448 0.03448 0.00020 1.17104 63 A37 -0.01972 0.01972 0.00421 1.18053 64 A38 -0.00578 0.00578 0.000001000.00000 65 A39 0.04019 -0.04019 0.000001000.00000 66 A40 0.03096 -0.03096 0.000001000.00000 67 A41 0.11138 -0.11138 0.000001000.00000 68 A42 -0.03919 0.03919 0.000001000.00000 69 A43 -0.01653 0.01653 0.000001000.00000 70 A44 -0.01810 0.01810 0.000001000.00000 71 A45 -0.00518 0.00518 0.000001000.00000 72 A46 0.00774 -0.00774 0.000001000.00000 73 A47 -0.00290 0.00290 0.000001000.00000 74 A48 0.00822 -0.00822 0.000001000.00000 75 A49 0.00379 -0.00379 0.000001000.00000 76 A50 -0.00129 0.00129 0.000001000.00000 77 A51 -0.00254 0.00254 0.000001000.00000 78 D1 0.01594 -0.01594 0.000001000.00000 79 D2 -0.00905 0.00905 0.000001000.00000 80 D3 -0.16457 0.16457 0.000001000.00000 81 D4 -0.18956 0.18956 0.000001000.00000 82 D5 0.00511 -0.00511 0.000001000.00000 83 D6 -0.01988 0.01988 0.000001000.00000 84 D7 0.03393 -0.03393 0.000001000.00000 85 D8 0.01841 -0.01841 0.000001000.00000 86 D9 0.02234 -0.02234 0.000001000.00000 87 D10 0.20632 -0.20632 0.000001000.00000 88 D11 0.19080 -0.19080 0.000001000.00000 89 D12 0.19473 -0.19473 0.000001000.00000 90 D13 0.04748 -0.04748 0.000001000.00000 91 D14 0.03195 -0.03195 0.000001000.00000 92 D15 0.03588 -0.03588 0.000001000.00000 93 D16 0.01455 -0.01455 0.000001000.00000 94 D17 -0.00456 0.00456 0.000001000.00000 95 D18 0.03930 -0.03930 0.000001000.00000 96 D19 0.02180 -0.02180 0.000001000.00000 97 D20 0.00269 -0.00269 0.000001000.00000 98 D21 0.04655 -0.04655 0.000001000.00000 99 D22 -0.01099 0.01099 0.000001000.00000 100 D23 -0.03010 0.03010 0.000001000.00000 101 D24 0.01375 -0.01375 0.000001000.00000 102 D25 0.00790 -0.00790 0.000001000.00000 103 D26 -0.01828 0.01828 0.000001000.00000 104 D27 -0.02019 0.02019 0.000001000.00000 105 D28 -0.04637 0.04637 0.000001000.00000 106 D29 -0.00259 0.00259 0.000001000.00000 107 D30 0.18155 -0.18155 0.000001000.00000 108 D31 0.07496 -0.07496 0.000001000.00000 109 D32 -0.02557 0.02557 0.000001000.00000 110 D33 0.15857 -0.15857 0.000001000.00000 111 D34 0.05198 -0.05198 0.000001000.00000 112 D35 -0.14294 0.14294 0.000001000.00000 113 D36 -0.13739 0.13739 0.000001000.00000 114 D37 -0.15213 0.15213 0.000001000.00000 115 D38 0.02910 -0.02910 0.000001000.00000 116 D39 0.03465 -0.03465 0.000001000.00000 117 D40 0.01991 -0.01991 0.000001000.00000 118 D41 -0.03022 0.03022 0.000001000.00000 119 D42 -0.02467 0.02467 0.000001000.00000 120 D43 -0.03941 0.03941 0.000001000.00000 121 D44 -0.01694 0.01694 0.000001000.00000 122 D45 -0.03161 0.03161 0.000001000.00000 123 D46 -0.03771 0.03771 0.000001000.00000 124 D47 -0.01179 0.01179 0.000001000.00000 125 D48 -0.02646 0.02646 0.000001000.00000 126 D49 -0.03256 0.03256 0.000001000.00000 127 D50 -0.00325 0.00325 0.000001000.00000 128 D51 -0.01792 0.01792 0.000001000.00000 129 D52 -0.02402 0.02402 0.000001000.00000 130 D53 -0.03917 0.03917 0.000001000.00000 131 D54 -0.02688 0.02688 0.000001000.00000 132 D55 -0.03186 0.03186 0.000001000.00000 133 D56 -0.04444 0.04444 0.000001000.00000 134 D57 -0.03215 0.03215 0.000001000.00000 135 D58 -0.03713 0.03713 0.000001000.00000 136 D59 -0.05179 0.05179 0.000001000.00000 137 D60 -0.03951 0.03951 0.000001000.00000 138 D61 -0.04449 0.04449 0.000001000.00000 139 D62 0.02704 -0.02704 0.000001000.00000 140 D63 0.00939 -0.00939 0.000001000.00000 141 D64 0.02129 -0.02129 0.000001000.00000 142 D65 0.06339 -0.06339 0.000001000.00000 143 D66 -0.00096 0.00096 0.000001000.00000 144 D67 0.19644 -0.19644 0.000001000.00000 145 D68 0.01567 -0.01567 0.000001000.00000 146 D69 -0.04185 0.04185 0.000001000.00000 147 D70 0.14448 -0.14448 0.000001000.00000 148 D71 0.05011 -0.05011 0.000001000.00000 149 D72 -0.00741 0.00741 0.000001000.00000 150 D73 0.17893 -0.17893 0.000001000.00000 151 D74 -0.12469 0.12469 0.000001000.00000 152 D75 -0.18221 0.18221 0.000001000.00000 153 D76 0.00412 -0.00412 0.000001000.00000 154 D77 -0.00947 0.00947 0.000001000.00000 155 D78 -0.00438 0.00438 0.000001000.00000 156 D79 -0.16097 0.16097 0.000001000.00000 157 D80 -0.15589 0.15589 0.000001000.00000 158 D81 0.00832 -0.00832 0.000001000.00000 159 D82 0.01341 -0.01341 0.000001000.00000 160 D83 0.06769 -0.06769 0.000001000.00000 161 D84 0.05895 -0.05895 0.000001000.00000 162 D85 -0.00678 0.00678 0.000001000.00000 163 D86 -0.01552 0.01552 0.000001000.00000 164 D87 0.17118 -0.17118 0.000001000.00000 165 D88 0.16244 -0.16244 0.000001000.00000 166 D89 0.02243 -0.02243 0.000001000.00000 167 D90 0.01525 -0.01525 0.000001000.00000 168 D91 -0.01912 0.01912 0.000001000.00000 169 D92 -0.02316 0.02316 0.000001000.00000 RFO step: Lambda0=2.568679057D-02 Lambda=-1.20412948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.01947118 RMS(Int)= 0.00244404 Iteration 2 RMS(Cart)= 0.00391606 RMS(Int)= 0.00023207 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00023205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08508 -0.00121 0.00000 -0.00077 -0.00077 2.08431 R2 2.70367 -0.01357 0.00000 -0.03632 -0.03629 2.66738 R3 2.82718 -0.00161 0.00000 -0.00593 -0.00618 2.82101 R4 3.96449 0.03088 0.00000 0.10594 0.10599 4.07048 R5 2.07671 0.00082 0.00000 0.00117 0.00117 2.07788 R6 2.60618 -0.00662 0.00000 0.02688 0.02701 2.63319 R7 2.07620 0.00185 0.00000 0.00130 0.00130 2.07750 R8 2.70813 -0.00506 0.00000 -0.04294 -0.04284 2.66529 R9 2.08962 -0.00063 0.00000 -0.00333 -0.00333 2.08629 R10 2.83684 -0.00115 0.00000 -0.01194 -0.01182 2.82502 R11 3.68976 0.02777 0.00000 0.23389 0.23368 3.92343 R12 2.12216 -0.00011 0.00000 0.00213 0.00213 2.12430 R13 2.12328 0.00086 0.00000 -0.00045 -0.00045 2.12283 R14 2.85460 -0.00437 0.00000 0.00473 0.00469 2.85929 R15 2.10766 0.00604 0.00000 0.00362 0.00367 2.11133 R16 2.11603 0.00152 0.00000 0.00194 0.00194 2.11797 R17 3.18342 0.01270 0.00000 0.09981 0.09990 3.28332 R18 2.08321 -0.00374 0.00000 -0.00601 -0.00595 2.07727 R19 2.72332 0.00451 0.00000 -0.04106 -0.04081 2.68250 R20 2.81764 0.00059 0.00000 0.00090 0.00088 2.81851 R21 2.07610 -0.00369 0.00000 -0.00678 -0.00678 2.06932 R22 2.83789 0.00421 0.00000 -0.01254 -0.01234 2.82555 R23 2.30375 0.00538 0.00000 0.00077 0.00077 2.30452 R24 2.66604 -0.00488 0.00000 0.00216 0.00198 2.66803 R25 2.67580 -0.00563 0.00000 -0.00376 -0.00407 2.67173 R26 2.30398 0.00572 0.00000 0.00024 0.00024 2.30422 A1 2.08508 -0.00080 0.00000 0.00409 0.00387 2.08895 A2 1.98084 -0.00153 0.00000 0.00915 0.00916 1.99000 A3 1.96006 -0.00779 0.00000 -0.02390 -0.02396 1.93610 A4 2.16696 -0.00127 0.00000 -0.00326 -0.00356 2.16340 A5 1.58253 0.01551 0.00000 -0.00716 -0.00702 1.57551 A6 1.48090 0.00135 0.00000 0.00018 0.00013 1.48103 A7 2.09537 -0.00158 0.00000 0.00541 0.00545 2.10082 A8 2.06751 0.00141 0.00000 0.00584 0.00577 2.07328 A9 2.11312 0.00006 0.00000 -0.01152 -0.01148 2.10164 A10 2.12491 -0.00096 0.00000 -0.01383 -0.01381 2.11110 A11 2.05205 0.00039 0.00000 0.00777 0.00773 2.05979 A12 2.10007 -0.00001 0.00000 0.00652 0.00653 2.10660 A13 2.10553 0.00035 0.00000 0.00799 0.00693 2.11246 A14 2.09978 -0.00776 0.00000 0.01165 0.01065 2.11043 A15 1.62802 0.01589 0.00000 -0.02823 -0.02818 1.59984 A16 1.98037 0.00131 0.00000 0.01470 0.01365 1.99402 A17 1.77286 -0.00264 0.00000 -0.01900 -0.01870 1.75416 A18 1.72997 -0.00106 0.00000 -0.02659 -0.02645 1.70352 A19 1.89932 -0.00219 0.00000 -0.00857 -0.00854 1.89078 A20 1.90241 0.00149 0.00000 0.00540 0.00525 1.90766 A21 1.96516 0.00070 0.00000 0.00615 0.00615 1.97131 A22 1.86413 0.00011 0.00000 0.00027 0.00032 1.86445 A23 1.94837 -0.00006 0.00000 -0.01034 -0.01031 1.93806 A24 1.88121 0.00001 0.00000 0.00739 0.00727 1.88848 A25 1.96655 -0.00261 0.00000 0.00678 0.00656 1.97311 A26 1.84120 0.00223 0.00000 0.01318 0.01319 1.85439 A27 1.94485 0.00013 0.00000 -0.01161 -0.01159 1.93326 A28 1.90940 0.00019 0.00000 0.00038 0.00029 1.90969 A29 1.94305 0.00237 0.00000 -0.00993 -0.00987 1.93318 A30 1.85205 -0.00233 0.00000 0.00250 0.00256 1.85461 A31 2.05774 0.00168 0.00000 -0.00543 -0.00552 2.05222 A32 1.71226 0.00489 0.00000 -0.01051 -0.01042 1.70184 A33 1.55182 -0.00165 0.00000 -0.01088 -0.01079 1.54103 A34 1.93041 -0.00880 0.00000 0.00347 0.00346 1.93387 A35 1.56202 0.02210 0.00000 -0.01652 -0.01666 1.54535 A36 2.21444 0.00165 0.00000 0.00970 0.00958 2.22402 A37 2.13718 -0.00280 0.00000 -0.00227 -0.00265 2.13453 A38 1.87032 -0.00264 0.00000 0.00100 0.00119 1.87151 A39 1.85419 -0.00074 0.00000 -0.01339 -0.01344 1.84075 A40 1.64612 -0.00667 0.00000 -0.01592 -0.01570 1.63042 A41 1.57826 0.02602 0.00000 -0.04236 -0.04218 1.53607 A42 2.23075 0.00224 0.00000 0.01114 0.01046 2.24121 A43 1.85302 -0.00504 0.00000 0.01181 0.01115 1.86416 A44 2.11867 -0.00384 0.00000 0.00651 0.00511 2.12377 A45 2.34153 -0.00133 0.00000 0.00680 0.00663 2.34816 A46 1.89909 0.00564 0.00000 -0.00293 -0.00261 1.89648 A47 2.04162 -0.00416 0.00000 -0.00366 -0.00382 2.03779 A48 1.90023 -0.00402 0.00000 -0.00576 -0.00601 1.89422 A49 1.89539 0.00607 0.00000 -0.00128 -0.00129 1.89409 A50 2.35193 -0.00074 0.00000 0.00060 0.00060 2.35253 A51 2.03584 -0.00537 0.00000 0.00072 0.00072 2.03656 D1 0.07291 0.00203 0.00000 -0.00335 -0.00334 0.06958 D2 3.08733 0.00107 0.00000 -0.00661 -0.00648 3.08085 D3 2.85677 -0.01062 0.00000 0.03282 0.03276 2.88953 D4 -0.41199 -0.01159 0.00000 0.02955 0.02961 -0.38238 D5 -1.95632 0.00164 0.00000 0.02834 0.02837 -1.92795 D6 1.05810 0.00068 0.00000 0.02508 0.02523 1.08332 D7 2.91374 0.00313 0.00000 0.00683 0.00686 2.92060 D8 -1.28726 0.00334 0.00000 0.01940 0.01947 -1.26780 D9 0.71502 0.00190 0.00000 0.02409 0.02413 0.73915 D10 0.11101 0.01499 0.00000 -0.02668 -0.02662 0.08439 D11 2.19319 0.01520 0.00000 -0.01411 -0.01401 2.17918 D12 -2.08771 0.01376 0.00000 -0.00942 -0.00935 -2.09706 D13 -1.41284 -0.00493 0.00000 -0.01850 -0.01863 -1.43148 D14 0.66934 -0.00472 0.00000 -0.00593 -0.00602 0.66331 D15 2.67162 -0.00615 0.00000 -0.00124 -0.00136 2.67026 D16 0.83666 0.00297 0.00000 -0.01146 -0.01149 0.82517 D17 3.09430 0.00152 0.00000 -0.00487 -0.00500 3.08930 D18 -1.30086 0.00636 0.00000 -0.00989 -0.00988 -1.31074 D19 2.97379 0.00759 0.00000 -0.01700 -0.01677 2.95701 D20 -1.05176 0.00613 0.00000 -0.01041 -0.01028 -1.06204 D21 0.83627 0.01097 0.00000 -0.01544 -0.01517 0.82110 D22 -1.14092 0.00468 0.00000 -0.01956 -0.01963 -1.16055 D23 1.11672 0.00323 0.00000 -0.01298 -0.01314 1.10358 D24 3.00475 0.00807 0.00000 -0.01800 -0.01803 2.98672 D25 -2.91676 0.00016 0.00000 0.00792 0.00779 -2.90897 D26 0.10621 -0.00538 0.00000 0.01287 0.01270 0.11891 D27 0.09631 -0.00093 0.00000 0.00592 0.00593 0.10224 D28 3.11928 -0.00648 0.00000 0.01087 0.01084 3.13012 D29 3.13276 0.00152 0.00000 0.03531 0.03527 -3.11516 D30 0.48116 0.01551 0.00000 -0.04947 -0.04970 0.43147 D31 -1.30876 0.00850 0.00000 -0.00319 -0.00314 -1.31190 D32 -0.12569 -0.00401 0.00000 0.03873 0.03872 -0.08696 D33 -2.77729 0.00998 0.00000 -0.04605 -0.04624 -2.82353 D34 1.71597 0.00297 0.00000 0.00023 0.00031 1.71629 D35 1.41674 -0.01179 0.00000 0.03575 0.03602 1.45276 D36 -2.83954 -0.01205 0.00000 0.03431 0.03455 -2.80499 D37 -0.75297 -0.01060 0.00000 0.05110 0.05128 -0.70168 D38 -1.26766 0.00129 0.00000 -0.04163 -0.04183 -1.30949 D39 0.75925 0.00102 0.00000 -0.04307 -0.04330 0.71595 D40 2.84582 0.00248 0.00000 -0.02628 -0.02657 2.81925 D41 -3.13401 0.00441 0.00000 -0.01119 -0.01125 3.13792 D42 -1.10711 0.00415 0.00000 -0.01263 -0.01272 -1.11983 D43 0.97946 0.00561 0.00000 0.00415 0.00401 0.98347 D44 1.02230 -0.00593 0.00000 -0.00935 -0.00920 1.01310 D45 -2.96615 -0.00677 0.00000 -0.00913 -0.00922 -2.97537 D46 -0.84507 -0.00857 0.00000 -0.00741 -0.00750 -0.85256 D47 -3.12820 -0.00166 0.00000 -0.01264 -0.01253 -3.14073 D48 -0.83346 -0.00250 0.00000 -0.01242 -0.01256 -0.84602 D49 1.28762 -0.00430 0.00000 -0.01070 -0.01083 1.27679 D50 -1.09670 -0.00134 0.00000 -0.01061 -0.01075 -1.10745 D51 1.19804 -0.00218 0.00000 -0.01039 -0.01078 1.18726 D52 -2.96406 -0.00398 0.00000 -0.00868 -0.00905 -2.97312 D53 0.42618 -0.00285 0.00000 -0.01109 -0.01100 0.41518 D54 -1.61594 -0.00416 0.00000 -0.03184 -0.03171 -1.64765 D55 2.62586 -0.00282 0.00000 -0.02925 -0.02919 2.59667 D56 -1.71626 -0.00045 0.00000 0.00336 0.00336 -1.71290 D57 2.52481 -0.00176 0.00000 -0.01739 -0.01736 2.50746 D58 0.48343 -0.00043 0.00000 -0.01480 -0.01484 0.46859 D59 2.52500 -0.00056 0.00000 0.00435 0.00439 2.52940 D60 0.48289 -0.00187 0.00000 -0.01640 -0.01632 0.46657 D61 -1.55849 -0.00053 0.00000 -0.01381 -0.01380 -1.57230 D62 -0.32273 -0.00039 0.00000 0.00382 0.00387 -0.31886 D63 1.79696 -0.00209 0.00000 0.01976 0.01968 1.81664 D64 -2.38822 -0.00051 0.00000 0.00960 0.00957 -2.37865 D65 -0.68559 -0.00081 0.00000 -0.02984 -0.02991 -0.71550 D66 -1.13804 0.00625 0.00000 -0.00169 -0.00179 -1.13982 D67 2.42089 0.01931 0.00000 -0.02933 -0.02953 2.39136 D68 0.03453 -0.00117 0.00000 0.01061 0.01042 0.04495 D69 -1.86751 0.00749 0.00000 0.03867 0.03873 -1.82877 D70 1.69799 0.02532 0.00000 -0.03601 -0.03627 1.66173 D71 1.86494 -0.01019 0.00000 0.00433 0.00417 1.86911 D72 -0.03710 -0.00153 0.00000 0.03239 0.03248 -0.00462 D73 -2.75478 0.01630 0.00000 -0.04229 -0.04252 -2.79730 D74 -1.64275 -0.02185 0.00000 0.02756 0.02746 -1.61529 D75 2.73840 -0.01319 0.00000 0.05561 0.05578 2.79417 D76 0.02071 0.00464 0.00000 -0.01906 -0.01922 0.00149 D77 -1.89830 -0.00215 0.00000 0.00629 0.00629 -1.89201 D78 1.25227 0.00414 0.00000 0.00052 0.00055 1.25282 D79 2.84217 -0.01433 0.00000 0.02963 0.02955 2.87172 D80 -0.29045 -0.00805 0.00000 0.02386 0.02381 -0.26664 D81 0.04679 -0.00445 0.00000 0.00463 0.00463 0.05142 D82 -3.08583 0.00184 0.00000 -0.00114 -0.00111 -3.08694 D83 -1.30518 -0.00064 0.00000 -0.00335 -0.00345 -1.30863 D84 1.78647 0.00316 0.00000 0.00198 0.00188 1.78835 D85 3.10953 -0.00733 0.00000 0.02245 0.02264 3.13216 D86 -0.08200 -0.00353 0.00000 0.02778 0.02797 -0.05404 D87 0.35846 0.00726 0.00000 -0.04760 -0.04765 0.31081 D88 -2.83307 0.01105 0.00000 -0.04227 -0.04232 -2.87539 D89 0.11299 0.00063 0.00000 -0.02617 -0.02608 0.08691 D90 -3.06879 0.00372 0.00000 -0.02155 -0.02149 -3.09028 D91 -0.09967 0.00240 0.00000 0.01376 0.01379 -0.08588 D92 3.03479 -0.00258 0.00000 0.01835 0.01835 3.05314 Item Value Threshold Converged? Maximum Force 0.030883 0.000450 NO RMS Force 0.007665 0.000300 NO Maximum Displacement 0.107762 0.001800 NO RMS Displacement 0.021288 0.001200 NO Predicted change in Energy=-3.361348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352003 1.090370 1.153208 2 1 0 2.321183 1.226813 0.644667 3 6 0 0.197832 0.803645 0.392905 4 1 0 0.271541 0.651331 -0.693566 5 6 0 -1.001900 0.562359 1.059275 6 1 0 -1.863451 0.127115 0.533067 7 6 0 -1.035874 0.760630 2.455270 8 1 0 -1.952986 0.560613 3.036430 9 6 0 -0.078096 1.695002 3.121938 10 1 0 -0.486489 2.738984 3.038375 11 1 0 -0.025385 1.453214 4.217697 12 6 0 1.320927 1.611644 2.551707 13 1 0 1.929687 0.902068 3.163428 14 1 0 1.836517 2.604634 2.617247 15 1 0 2.236655 -0.673848 2.499329 16 6 0 1.235935 -0.850502 2.080179 17 6 0 0.016289 -0.997350 2.791467 18 1 0 -0.148250 -0.965938 3.873618 19 6 0 -0.940846 -1.684889 1.871222 20 8 0 -2.097924 -2.058675 1.964155 21 8 0 -0.311653 -1.869683 0.620897 22 6 0 1.031995 -1.442687 0.726564 23 8 0 1.742946 -1.625767 -0.246994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102970 0.000000 3 C 1.411517 2.179696 0.000000 4 H 2.184199 2.514573 1.099568 0.000000 5 C 2.414224 3.414130 1.393423 2.168414 0.000000 6 H 3.413440 4.328158 2.173988 2.517463 1.099364 7 C 2.739717 3.842583 2.403587 3.411223 1.410413 8 H 3.840588 4.942962 3.416623 4.343917 2.194016 9 C 2.507321 3.480318 2.884143 3.971091 2.528018 10 H 3.106740 3.987421 3.348484 4.342843 2.986667 11 H 3.379341 4.280675 3.885975 4.985146 3.423862 12 C 1.492814 2.187558 2.564105 3.543333 2.953621 13 H 2.100039 2.569608 3.268763 4.205796 3.624509 14 H 2.161286 2.454458 3.297961 4.150424 3.828155 15 H 2.388957 2.656958 3.282804 3.976474 3.753692 16 C 2.154003 2.748399 2.580844 3.298366 2.836605 17 C 2.970959 3.855929 3.004936 3.863775 2.543598 18 H 3.725559 4.618698 3.920020 4.863224 3.314353 19 C 3.670798 4.541286 3.110435 3.675043 2.390211 20 O 4.740898 5.662507 3.991516 4.474593 2.981593 21 O 3.437007 4.064564 2.730977 2.902317 2.565823 22 C 2.588592 2.965627 2.419331 2.641964 2.875350 23 O 3.080714 3.044114 2.949388 2.747660 3.745453 6 7 8 9 10 6 H 0.000000 7 C 2.186569 0.000000 8 H 2.542196 1.104015 0.000000 9 C 3.513974 1.494937 2.193026 0.000000 10 H 3.872266 2.134413 2.626007 1.124129 0.000000 11 H 4.325912 2.146371 2.430591 1.123355 1.804610 12 C 4.052036 2.507596 3.472482 1.513069 2.185061 13 H 4.680518 3.052220 3.899728 2.159087 3.037730 14 H 4.916468 3.417194 4.325976 2.178965 2.364690 15 H 4.617206 3.573390 4.400621 3.370039 4.399262 16 C 3.599373 2.810259 3.615921 3.048201 4.095033 17 C 3.146143 2.076191 2.522955 2.714199 3.778086 18 H 3.911005 2.404293 2.507652 2.765961 3.812936 19 C 2.434177 2.516089 2.724779 3.705710 4.597753 20 O 2.623103 3.052479 2.833982 4.417042 5.173800 21 O 2.530414 3.287547 3.799357 4.360818 5.207166 22 C 3.299292 3.481251 4.273032 4.100635 5.013645 23 O 4.084996 4.551809 5.405650 5.068866 5.900431 11 12 13 14 15 11 H 0.000000 12 C 2.147831 0.000000 13 H 2.288570 1.117269 0.000000 14 H 2.711805 1.120784 1.790454 0.000000 15 H 3.548803 2.462676 1.737460 3.304914 0.000000 16 C 3.386299 2.508331 2.173988 3.547830 1.099242 17 C 2.835689 2.926844 2.721624 4.039538 2.262747 18 H 2.446586 3.248054 2.882991 4.273961 2.767987 19 C 4.023892 4.055343 4.074568 5.164330 3.393116 20 O 4.659103 5.050248 5.140614 6.136188 4.581783 21 O 4.905157 4.302672 4.378433 5.349725 3.384140 22 C 4.657500 3.569813 3.498862 4.539024 2.277062 23 O 5.704436 4.300193 4.249212 5.109689 2.948252 16 17 18 19 20 16 C 0.000000 17 C 1.419519 0.000000 18 H 2.268417 1.095038 0.000000 19 C 2.340564 1.495215 2.270394 0.000000 20 O 3.547924 2.506143 2.939618 1.219501 0.000000 21 O 2.358657 2.362179 3.379889 1.411859 2.242950 22 C 1.491492 2.343888 3.394733 2.293688 3.421617 23 O 2.504762 3.550846 4.581642 3.419514 4.452962 21 22 23 21 O 0.000000 22 C 1.413818 0.000000 23 O 2.243681 1.219338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.321151 1.316769 0.351724 2 1 0 1.458884 2.410553 0.316957 3 6 0 0.509504 0.745922 1.355589 4 1 0 -0.036934 1.388602 2.060867 5 6 0 0.288911 -0.629823 1.338506 6 1 0 -0.498072 -1.084098 1.957290 7 6 0 1.006839 -1.404363 0.403661 8 1 0 0.852521 -2.495059 0.330069 9 6 0 2.315757 -0.931264 -0.142001 10 1 0 3.123367 -1.202437 0.591413 11 1 0 2.542398 -1.482977 -1.093933 12 6 0 2.328881 0.551957 -0.440762 13 1 0 2.071799 0.716652 -1.515506 14 1 0 3.355379 0.977588 -0.294826 15 1 0 0.473206 1.290495 -1.881528 16 6 0 -0.071994 0.668280 -1.157693 17 6 0 -0.195117 -0.745887 -1.155916 18 1 0 0.221530 -1.465993 -1.867928 19 6 0 -1.383328 -1.075389 -0.310190 20 8 0 -1.937987 -2.110161 0.019634 21 8 0 -1.899422 0.122560 0.230098 22 6 0 -1.177693 1.209056 -0.315350 23 8 0 -1.565283 2.326992 -0.020768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638594 1.0058368 0.7281312 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.9765027879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.001387 -0.005221 -0.008959 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.193740380294E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018548855 0.005351438 -0.007177420 2 1 -0.000351751 -0.006703159 -0.000866510 3 6 0.011591932 0.023009804 0.008658128 4 1 0.000940766 -0.000395302 -0.000776042 5 6 -0.006751998 0.033489001 0.008599427 6 1 -0.002720040 0.003159540 -0.002126817 7 6 0.001813692 0.004626534 -0.006168804 8 1 -0.001133452 -0.001592064 -0.003389380 9 6 -0.003380098 -0.001495669 0.001110769 10 1 0.000678248 0.000113365 -0.001497497 11 1 -0.001589871 0.000920105 0.000975388 12 6 -0.003815063 0.012197710 -0.006731838 13 1 0.006459679 0.010711295 0.013303072 14 1 -0.002029107 0.002572741 -0.002000862 15 1 -0.002738830 -0.013364950 -0.003102378 16 6 -0.000272184 -0.022494069 -0.003099460 17 6 0.005150763 0.000718597 -0.007009439 18 1 0.003799689 -0.002502876 -0.002710859 19 6 0.012375082 -0.014935742 0.003501686 20 8 -0.004065118 -0.004594209 0.000510697 21 8 0.002776722 -0.011380002 0.000985920 22 6 -0.000545562 -0.014795818 0.013965062 23 8 0.002355357 -0.002616269 -0.004952844 ------------------------------------------------------------------- Cartesian Forces: Max 0.033489001 RMS 0.008479806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039378851 RMS 0.007451744 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 --- -0.02753 -0.00991 0.00056 0.00784 0.00838 Eigenvalues --- 0.01114 0.01150 0.01306 0.01659 0.01833 Eigenvalues --- 0.01991 0.02163 0.02312 0.02610 0.03212 Eigenvalues --- 0.03352 0.03558 0.03731 0.03773 0.03823 Eigenvalues --- 0.04330 0.04382 0.05035 0.05152 0.05765 Eigenvalues --- 0.06384 0.07486 0.07798 0.08571 0.09257 Eigenvalues --- 0.10619 0.10797 0.11067 0.11237 0.12496 Eigenvalues --- 0.13281 0.15516 0.16023 0.20563 0.27852 Eigenvalues --- 0.28290 0.29367 0.30877 0.31410 0.32048 Eigenvalues --- 0.32815 0.34096 0.34196 0.34666 0.35458 Eigenvalues --- 0.35959 0.36285 0.36877 0.37544 0.38571 Eigenvalues --- 0.39655 0.41452 0.46794 0.49915 0.54415 Eigenvalues --- 0.63783 1.17105 1.180531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D67 D10 1 0.34043 0.29162 -0.27266 -0.20881 -0.20839 D12 D4 D11 D30 D75 1 -0.19776 0.19504 -0.19332 -0.18370 0.17838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00395 -0.00395 -0.01967 -0.02753 2 R2 0.05940 -0.05940 0.00694 -0.00991 3 R3 0.01737 -0.01737 0.00167 0.00056 4 R4 -0.34043 0.34043 0.00344 0.00784 5 R5 -0.00096 0.00096 0.00720 0.00838 6 R6 -0.04438 0.04438 -0.00244 0.01114 7 R7 -0.00107 0.00107 -0.00326 0.01150 8 R8 0.05689 -0.05689 -0.00087 0.01306 9 R9 0.00449 -0.00449 0.00074 0.01659 10 R10 0.01100 -0.01100 0.00177 0.01833 11 R11 -0.29162 0.29162 -0.00127 0.01991 12 R12 -0.00197 0.00197 -0.00046 0.02163 13 R13 -0.00063 0.00063 0.00171 0.02312 14 R14 -0.00381 0.00381 -0.00081 0.02610 15 R15 -0.00765 0.00765 -0.00277 0.03212 16 R16 -0.00196 0.00196 0.00124 0.03352 17 R17 0.27266 -0.27266 -0.00013 0.03558 18 R18 0.01374 -0.01374 -0.00152 0.03731 19 R19 0.06602 -0.06602 -0.00067 0.03773 20 R20 -0.00197 0.00197 -0.00583 0.03823 21 R21 0.00677 -0.00677 -0.00298 0.04330 22 R22 0.00130 -0.00130 0.00223 0.04382 23 R23 0.00204 -0.00204 0.00246 0.05035 24 R24 0.00071 -0.00071 -0.00160 0.05152 25 R25 0.00085 -0.00085 -0.00235 0.05765 26 R26 0.00196 -0.00196 0.00093 0.06384 27 A1 -0.01876 0.01876 0.00572 0.07486 28 A2 -0.00943 0.00943 -0.00198 0.07798 29 A3 -0.03529 0.03529 -0.00243 0.08571 30 A4 -0.01848 0.01848 0.00262 0.09257 31 A5 0.07698 -0.07698 0.00282 0.10619 32 A6 0.10395 -0.10395 0.00018 0.10797 33 A7 -0.01171 0.01171 -0.00030 0.11067 34 A8 -0.01639 0.01639 0.00112 0.11237 35 A9 0.02398 -0.02398 0.00305 0.12496 36 A10 0.02823 -0.02823 -0.00163 0.13281 37 A11 -0.02213 0.02213 0.00647 0.15516 38 A12 -0.00920 0.00920 0.00084 0.16023 39 A13 -0.01440 0.01440 -0.02127 0.20563 40 A14 -0.03281 0.03281 -0.02352 0.27852 41 A15 0.06994 -0.06994 0.01095 0.28290 42 A16 -0.01236 0.01236 0.00125 0.29367 43 A17 0.02554 -0.02554 0.00755 0.30877 44 A18 0.05715 -0.05715 -0.00310 0.31410 45 A19 0.00496 -0.00496 0.00062 0.32048 46 A20 0.00162 -0.00162 0.00577 0.32815 47 A21 -0.01729 0.01729 0.00062 0.34096 48 A22 0.00150 -0.00150 -0.01464 0.34196 49 A23 0.01212 -0.01212 0.00015 0.34666 50 A24 -0.00205 0.00205 -0.00440 0.35458 51 A25 -0.01031 0.01031 0.00968 0.35959 52 A26 0.00113 -0.00113 0.00327 0.36285 53 A27 0.00340 -0.00340 0.00334 0.36877 54 A28 -0.00796 0.00796 0.00348 0.37544 55 A29 0.01192 -0.01192 0.00063 0.38571 56 A30 0.00180 -0.00180 0.01098 0.39655 57 A31 -0.11677 0.11677 0.00221 0.41452 58 A32 -0.02469 0.02469 0.00210 0.46794 59 A33 0.05225 -0.05225 0.01073 0.49915 60 A34 -0.02729 0.02729 -0.00742 0.54415 61 A35 0.14180 -0.14180 0.00341 0.63783 62 A36 -0.03167 0.03167 0.00029 1.17105 63 A37 -0.01793 0.01793 0.00437 1.18053 64 A38 -0.00651 0.00651 0.000001000.00000 65 A39 0.04056 -0.04056 0.000001000.00000 66 A40 0.02428 -0.02428 0.000001000.00000 67 A41 0.10756 -0.10756 0.000001000.00000 68 A42 -0.03306 0.03306 0.000001000.00000 69 A43 -0.01291 0.01291 0.000001000.00000 70 A44 -0.01108 0.01108 0.000001000.00000 71 A45 -0.00310 0.00310 0.000001000.00000 72 A46 0.00606 -0.00606 0.000001000.00000 73 A47 -0.00331 0.00331 0.000001000.00000 74 A48 0.00779 -0.00779 0.000001000.00000 75 A49 0.00344 -0.00344 0.000001000.00000 76 A50 -0.00084 0.00084 0.000001000.00000 77 A51 -0.00260 0.00260 0.000001000.00000 78 D1 0.01954 -0.01954 0.000001000.00000 79 D2 -0.01448 0.01448 0.000001000.00000 80 D3 -0.16102 0.16102 0.000001000.00000 81 D4 -0.19504 0.19504 0.000001000.00000 82 D5 0.01781 -0.01781 0.000001000.00000 83 D6 -0.01622 0.01622 0.000001000.00000 84 D7 0.03552 -0.03552 0.000001000.00000 85 D8 0.02045 -0.02045 0.000001000.00000 86 D9 0.02489 -0.02489 0.000001000.00000 87 D10 0.20839 -0.20839 0.000001000.00000 88 D11 0.19332 -0.19332 0.000001000.00000 89 D12 0.19776 -0.19776 0.000001000.00000 90 D13 0.04210 -0.04210 0.000001000.00000 91 D14 0.02703 -0.02703 0.000001000.00000 92 D15 0.03147 -0.03147 0.000001000.00000 93 D16 0.00888 -0.00888 0.000001000.00000 94 D17 -0.00916 0.00916 0.000001000.00000 95 D18 0.03669 -0.03669 0.000001000.00000 96 D19 0.01459 -0.01459 0.000001000.00000 97 D20 -0.00344 0.00344 0.000001000.00000 98 D21 0.04240 -0.04240 0.000001000.00000 99 D22 -0.01785 0.01785 0.000001000.00000 100 D23 -0.03589 0.03589 0.000001000.00000 101 D24 0.00996 -0.00996 0.000001000.00000 102 D25 0.01774 -0.01774 0.000001000.00000 103 D26 -0.01377 0.01377 0.000001000.00000 104 D27 -0.01905 0.01905 0.000001000.00000 105 D28 -0.05055 0.05055 0.000001000.00000 106 D29 0.00677 -0.00677 0.000001000.00000 107 D30 0.18370 -0.18370 0.000001000.00000 108 D31 0.07816 -0.07816 0.000001000.00000 109 D32 -0.02209 0.02209 0.000001000.00000 110 D33 0.15483 -0.15483 0.000001000.00000 111 D34 0.04929 -0.04929 0.000001000.00000 112 D35 -0.14951 0.14951 0.000001000.00000 113 D36 -0.14411 0.14411 0.000001000.00000 114 D37 -0.15692 0.15692 0.000001000.00000 115 D38 0.01624 -0.01624 0.000001000.00000 116 D39 0.02164 -0.02164 0.000001000.00000 117 D40 0.00883 -0.00883 0.000001000.00000 118 D41 -0.03808 0.03808 0.000001000.00000 119 D42 -0.03268 0.03268 0.000001000.00000 120 D43 -0.04549 0.04549 0.000001000.00000 121 D44 -0.02165 0.02165 0.000001000.00000 122 D45 -0.03419 0.03419 0.000001000.00000 123 D46 -0.04015 0.04015 0.000001000.00000 124 D47 -0.01605 0.01605 0.000001000.00000 125 D48 -0.02860 0.02860 0.000001000.00000 126 D49 -0.03455 0.03455 0.000001000.00000 127 D50 -0.00715 0.00715 0.000001000.00000 128 D51 -0.01970 0.01970 0.000001000.00000 129 D52 -0.02565 0.02565 0.000001000.00000 130 D53 -0.03785 0.03785 0.000001000.00000 131 D54 -0.02745 0.02745 0.000001000.00000 132 D55 -0.03183 0.03183 0.000001000.00000 133 D56 -0.04086 0.04086 0.000001000.00000 134 D57 -0.03046 0.03046 0.000001000.00000 135 D58 -0.03484 0.03484 0.000001000.00000 136 D59 -0.04830 0.04830 0.000001000.00000 137 D60 -0.03790 0.03790 0.000001000.00000 138 D61 -0.04228 0.04228 0.000001000.00000 139 D62 0.03813 -0.03813 0.000001000.00000 140 D63 0.02189 -0.02189 0.000001000.00000 141 D64 0.03280 -0.03280 0.000001000.00000 142 D65 0.04837 -0.04837 0.000001000.00000 143 D66 0.00897 -0.00897 0.000001000.00000 144 D67 0.20881 -0.20881 0.000001000.00000 145 D68 0.02198 -0.02198 0.000001000.00000 146 D69 -0.03106 0.03106 0.000001000.00000 147 D70 0.14764 -0.14764 0.000001000.00000 148 D71 0.05169 -0.05169 0.000001000.00000 149 D72 -0.00135 0.00135 0.000001000.00000 150 D73 0.17735 -0.17735 0.000001000.00000 151 D74 -0.12534 0.12534 0.000001000.00000 152 D75 -0.17838 0.17838 0.000001000.00000 153 D76 0.00032 -0.00032 0.000001000.00000 154 D77 -0.00403 0.00403 0.000001000.00000 155 D78 -0.00053 0.00053 0.000001000.00000 156 D79 -0.15691 0.15691 0.000001000.00000 157 D80 -0.15340 0.15340 0.000001000.00000 158 D81 0.01248 -0.01248 0.000001000.00000 159 D82 0.01598 -0.01598 0.000001000.00000 160 D83 0.07185 -0.07185 0.000001000.00000 161 D84 0.06138 -0.06138 0.000001000.00000 162 D85 -0.00263 0.00263 0.000001000.00000 163 D86 -0.01310 0.01310 0.000001000.00000 164 D87 0.16671 -0.16671 0.000001000.00000 165 D88 0.15624 -0.15624 0.000001000.00000 166 D89 0.02191 -0.02191 0.000001000.00000 167 D90 0.01351 -0.01351 0.000001000.00000 168 D91 -0.02152 0.02152 0.000001000.00000 169 D92 -0.02430 0.02430 0.000001000.00000 RFO step: Lambda0=1.024595273D-02 Lambda=-1.78859457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.01956338 RMS(Int)= 0.00209457 Iteration 2 RMS(Cart)= 0.00338330 RMS(Int)= 0.00018691 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00018690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08431 -0.00074 0.00000 -0.00018 -0.00018 2.08413 R2 2.66738 -0.01756 0.00000 -0.04214 -0.04212 2.62527 R3 2.82101 -0.00123 0.00000 -0.00411 -0.00432 2.81669 R4 4.07048 0.03938 0.00000 0.10643 0.10647 4.17694 R5 2.07788 0.00088 0.00000 0.00091 0.00091 2.07880 R6 2.63319 0.00140 0.00000 0.03522 0.03538 2.66857 R7 2.07750 0.00190 0.00000 0.00110 0.00110 2.07860 R8 2.66529 -0.01119 0.00000 -0.04957 -0.04943 2.61587 R9 2.08629 -0.00055 0.00000 -0.00287 -0.00287 2.08341 R10 2.82502 -0.00141 0.00000 -0.01072 -0.01061 2.81441 R11 3.92343 0.03844 0.00000 0.22919 0.22900 4.15243 R12 2.12430 -0.00003 0.00000 0.00184 0.00184 2.12614 R13 2.12283 0.00068 0.00000 -0.00067 -0.00067 2.12217 R14 2.85929 -0.00418 0.00000 0.00612 0.00612 2.86541 R15 2.11133 0.00519 0.00000 0.00292 0.00293 2.11426 R16 2.11797 0.00123 0.00000 0.00146 0.00146 2.11943 R17 3.28332 0.01103 0.00000 0.10323 0.10333 3.38666 R18 2.07727 -0.00294 0.00000 -0.00395 -0.00390 2.07336 R19 2.68250 -0.00261 0.00000 -0.05084 -0.05078 2.63172 R20 2.81851 0.00190 0.00000 0.00313 0.00313 2.82164 R21 2.06932 -0.00332 0.00000 -0.00545 -0.00545 2.06387 R22 2.82555 0.00424 0.00000 -0.00948 -0.00935 2.81620 R23 2.30452 0.00530 0.00000 0.00037 0.00037 2.30489 R24 2.66803 -0.00381 0.00000 0.00230 0.00216 2.67019 R25 2.67173 -0.00440 0.00000 -0.00301 -0.00323 2.66850 R26 2.30422 0.00572 0.00000 -0.00034 -0.00034 2.30387 A1 2.08895 -0.00018 0.00000 0.00632 0.00621 2.09515 A2 1.99000 -0.00147 0.00000 0.00773 0.00771 1.99771 A3 1.93610 -0.00689 0.00000 -0.02377 -0.02382 1.91228 A4 2.16340 -0.00080 0.00000 -0.00648 -0.00670 2.15670 A5 1.57551 0.01418 0.00000 -0.00446 -0.00434 1.57117 A6 1.48103 -0.00063 0.00000 0.00108 0.00107 1.48210 A7 2.10082 -0.00104 0.00000 0.00744 0.00745 2.10827 A8 2.07328 0.00111 0.00000 0.00602 0.00601 2.07929 A9 2.10164 -0.00016 0.00000 -0.01326 -0.01325 2.08839 A10 2.11110 -0.00124 0.00000 -0.01531 -0.01536 2.09575 A11 2.05979 0.00052 0.00000 0.00798 0.00805 2.06783 A12 2.10660 0.00026 0.00000 0.00825 0.00820 2.11480 A13 2.11246 0.00109 0.00000 0.00721 0.00638 2.11884 A14 2.11043 -0.00577 0.00000 0.00693 0.00604 2.11648 A15 1.59984 0.01369 0.00000 -0.02853 -0.02851 1.57132 A16 1.99402 0.00117 0.00000 0.01140 0.01062 2.00465 A17 1.75416 -0.00247 0.00000 -0.01420 -0.01401 1.74015 A18 1.70352 -0.00292 0.00000 -0.02329 -0.02320 1.68032 A19 1.89078 -0.00245 0.00000 -0.00835 -0.00831 1.88247 A20 1.90766 0.00154 0.00000 0.00459 0.00442 1.91208 A21 1.97131 0.00108 0.00000 0.00611 0.00617 1.97748 A22 1.86445 0.00015 0.00000 0.00109 0.00114 1.86559 A23 1.93806 -0.00003 0.00000 -0.01036 -0.01041 1.92765 A24 1.88848 -0.00029 0.00000 0.00694 0.00687 1.89536 A25 1.97311 -0.00213 0.00000 0.00631 0.00615 1.97926 A26 1.85439 0.00262 0.00000 0.01379 0.01375 1.86815 A27 1.93326 -0.00034 0.00000 -0.01292 -0.01295 1.92031 A28 1.90969 0.00008 0.00000 0.00080 0.00073 1.91042 A29 1.93318 0.00189 0.00000 -0.01201 -0.01201 1.92117 A30 1.85461 -0.00211 0.00000 0.00534 0.00541 1.86002 A31 2.05222 0.00360 0.00000 -0.00681 -0.00686 2.04536 A32 1.70184 0.00508 0.00000 -0.00738 -0.00725 1.69459 A33 1.54103 -0.00307 0.00000 -0.01047 -0.01040 1.53063 A34 1.93387 -0.00742 0.00000 0.00280 0.00276 1.93663 A35 1.54535 0.01964 0.00000 -0.01337 -0.01347 1.53188 A36 2.22402 0.00191 0.00000 0.00878 0.00871 2.23273 A37 2.13453 -0.00283 0.00000 -0.00556 -0.00582 2.12871 A38 1.87151 -0.00176 0.00000 0.00350 0.00361 1.87512 A39 1.84075 -0.00064 0.00000 -0.00880 -0.00886 1.83189 A40 1.63042 -0.00798 0.00000 -0.01764 -0.01749 1.61293 A41 1.53607 0.02294 0.00000 -0.03766 -0.03753 1.49855 A42 2.24121 0.00260 0.00000 0.00819 0.00765 2.24886 A43 1.86416 -0.00298 0.00000 0.01233 0.01182 1.87598 A44 2.12377 -0.00365 0.00000 0.00127 0.00008 2.12385 A45 2.34816 -0.00111 0.00000 0.00621 0.00612 2.35428 A46 1.89648 0.00440 0.00000 -0.00412 -0.00396 1.89252 A47 2.03779 -0.00315 0.00000 -0.00192 -0.00200 2.03579 A48 1.89422 -0.00446 0.00000 -0.00603 -0.00629 1.88793 A49 1.89409 0.00495 0.00000 -0.00339 -0.00344 1.89066 A50 2.35253 -0.00056 0.00000 0.00115 0.00117 2.35370 A51 2.03656 -0.00440 0.00000 0.00225 0.00227 2.03883 D1 0.06958 0.00184 0.00000 -0.00814 -0.00814 0.06144 D2 3.08085 0.00105 0.00000 -0.00739 -0.00727 3.07358 D3 2.88953 -0.00778 0.00000 0.02235 0.02231 2.91184 D4 -0.38238 -0.00857 0.00000 0.02309 0.02318 -0.35921 D5 -1.92795 0.00111 0.00000 0.02107 0.02113 -1.90682 D6 1.08332 0.00031 0.00000 0.02182 0.02200 1.10532 D7 2.92060 0.00263 0.00000 0.00733 0.00734 2.92794 D8 -1.26780 0.00322 0.00000 0.02109 0.02119 -1.24661 D9 0.73915 0.00201 0.00000 0.02861 0.02862 0.76777 D10 0.08439 0.01156 0.00000 -0.02156 -0.02150 0.06289 D11 2.17918 0.01214 0.00000 -0.00780 -0.00765 2.17153 D12 -2.09706 0.01093 0.00000 -0.00029 -0.00022 -2.09727 D13 -1.43148 -0.00531 0.00000 -0.01772 -0.01783 -1.44930 D14 0.66331 -0.00472 0.00000 -0.00395 -0.00398 0.65933 D15 2.67026 -0.00594 0.00000 0.00356 0.00345 2.67372 D16 0.82517 0.00225 0.00000 -0.00964 -0.00964 0.81553 D17 3.08930 0.00087 0.00000 -0.00407 -0.00413 3.08517 D18 -1.31074 0.00594 0.00000 -0.00527 -0.00526 -1.31600 D19 2.95701 0.00681 0.00000 -0.01057 -0.01035 2.94666 D20 -1.06204 0.00543 0.00000 -0.00500 -0.00484 -1.06688 D21 0.82110 0.01050 0.00000 -0.00620 -0.00597 0.81513 D22 -1.16055 0.00454 0.00000 -0.01667 -0.01669 -1.17724 D23 1.10358 0.00316 0.00000 -0.01111 -0.01118 1.09240 D24 2.98672 0.00824 0.00000 -0.01230 -0.01231 2.97441 D25 -2.90897 0.00034 0.00000 0.00406 0.00402 -2.90495 D26 0.11891 -0.00422 0.00000 0.01389 0.01378 0.13270 D27 0.10224 -0.00052 0.00000 0.00640 0.00645 0.10869 D28 3.13012 -0.00508 0.00000 0.01623 0.01621 -3.13685 D29 -3.11516 0.00186 0.00000 0.03255 0.03254 -3.08262 D30 0.43147 0.01188 0.00000 -0.04468 -0.04484 0.38663 D31 -1.31190 0.00769 0.00000 -0.00079 -0.00081 -1.31272 D32 -0.08696 -0.00279 0.00000 0.04076 0.04081 -0.04615 D33 -2.82353 0.00723 0.00000 -0.03648 -0.03657 -2.86010 D34 1.71629 0.00304 0.00000 0.00741 0.00746 1.72375 D35 1.45276 -0.00902 0.00000 0.02990 0.03009 1.48285 D36 -2.80499 -0.00936 0.00000 0.02906 0.02922 -2.77577 D37 -0.70168 -0.00794 0.00000 0.04509 0.04524 -0.65644 D38 -1.30949 0.00024 0.00000 -0.04160 -0.04170 -1.35118 D39 0.71595 -0.00010 0.00000 -0.04243 -0.04256 0.67338 D40 2.81925 0.00132 0.00000 -0.02641 -0.02654 2.79271 D41 3.13792 0.00420 0.00000 -0.01685 -0.01684 3.12108 D42 -1.11983 0.00386 0.00000 -0.01768 -0.01770 -1.13753 D43 0.98347 0.00528 0.00000 -0.00166 -0.00168 0.98179 D44 1.01310 -0.00522 0.00000 -0.00660 -0.00648 1.00662 D45 -2.97537 -0.00597 0.00000 -0.00800 -0.00806 -2.98343 D46 -0.85256 -0.00848 0.00000 -0.00850 -0.00844 -0.86100 D47 -3.14073 -0.00122 0.00000 -0.00808 -0.00800 3.13445 D48 -0.84602 -0.00197 0.00000 -0.00948 -0.00959 -0.85560 D49 1.27679 -0.00448 0.00000 -0.00997 -0.00996 1.26683 D50 -1.10745 -0.00140 0.00000 -0.00597 -0.00613 -1.11359 D51 1.18726 -0.00215 0.00000 -0.00737 -0.00772 1.17954 D52 -2.97312 -0.00466 0.00000 -0.00786 -0.00809 -2.98121 D53 0.41518 -0.00239 0.00000 -0.00926 -0.00916 0.40602 D54 -1.64765 -0.00439 0.00000 -0.03107 -0.03094 -1.67859 D55 2.59667 -0.00297 0.00000 -0.03102 -0.03096 2.56571 D56 -1.71290 0.00004 0.00000 0.00488 0.00490 -1.70800 D57 2.50746 -0.00196 0.00000 -0.01693 -0.01689 2.49057 D58 0.46859 -0.00054 0.00000 -0.01688 -0.01690 0.45169 D59 2.52940 0.00005 0.00000 0.00526 0.00532 2.53472 D60 0.46657 -0.00196 0.00000 -0.01656 -0.01646 0.45010 D61 -1.57230 -0.00054 0.00000 -0.01651 -0.01648 -1.58878 D62 -0.31886 -0.00115 0.00000 0.00060 0.00065 -0.31821 D63 1.81664 -0.00210 0.00000 0.01695 0.01694 1.83358 D64 -2.37865 -0.00101 0.00000 0.00616 0.00616 -2.37249 D65 -0.71550 -0.00216 0.00000 -0.02450 -0.02453 -0.74003 D66 -1.13982 0.00568 0.00000 -0.00337 -0.00336 -1.14318 D67 2.39136 0.01559 0.00000 -0.02771 -0.02773 2.36364 D68 0.04495 -0.00123 0.00000 0.00630 0.00620 0.05115 D69 -1.82877 0.00902 0.00000 0.03440 0.03449 -1.79428 D70 1.66173 0.02257 0.00000 -0.03372 -0.03395 1.62778 D71 1.86911 -0.01097 0.00000 -0.00059 -0.00069 1.86842 D72 -0.00462 -0.00072 0.00000 0.02751 0.02760 0.02298 D73 -2.79730 0.01284 0.00000 -0.04061 -0.04083 -2.83814 D74 -1.61529 -0.02002 0.00000 0.01892 0.01892 -1.59637 D75 2.79417 -0.00977 0.00000 0.04702 0.04721 2.84138 D76 0.00149 0.00378 0.00000 -0.02110 -0.02123 -0.01974 D77 -1.89201 -0.00233 0.00000 0.00531 0.00533 -1.88667 D78 1.25282 0.00363 0.00000 0.00051 0.00059 1.25341 D79 2.87172 -0.01132 0.00000 0.02586 0.02573 2.89745 D80 -0.26664 -0.00535 0.00000 0.02106 0.02099 -0.24565 D81 0.05142 -0.00396 0.00000 0.00426 0.00421 0.05562 D82 -3.08694 0.00201 0.00000 -0.00054 -0.00054 -3.08748 D83 -1.30863 -0.00040 0.00000 0.00640 0.00622 -1.30241 D84 1.78835 0.00376 0.00000 0.01134 0.01115 1.79951 D85 3.13216 -0.00655 0.00000 0.02645 0.02663 -3.12439 D86 -0.05404 -0.00240 0.00000 0.03140 0.03157 -0.02247 D87 0.31081 0.00437 0.00000 -0.03755 -0.03747 0.27334 D88 -2.87539 0.00853 0.00000 -0.03260 -0.03254 -2.90793 D89 0.08691 -0.00030 0.00000 -0.02952 -0.02938 0.05754 D90 -3.09028 0.00303 0.00000 -0.02532 -0.02522 -3.11550 D91 -0.08588 0.00264 0.00000 0.01628 0.01634 -0.06954 D92 3.05314 -0.00209 0.00000 0.02009 0.02011 3.07325 Item Value Threshold Converged? Maximum Force 0.039379 0.000450 NO RMS Force 0.007452 0.000300 NO Maximum Displacement 0.106697 0.001800 NO RMS Displacement 0.021461 0.001200 NO Predicted change in Energy=-1.177180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348963 1.103720 1.150436 2 1 0 2.322276 1.225670 0.646327 3 6 0 0.211848 0.814459 0.406622 4 1 0 0.276271 0.647338 -0.678751 5 6 0 -1.007991 0.580326 1.078431 6 1 0 -1.857770 0.136228 0.539417 7 6 0 -1.063283 0.803942 2.443388 8 1 0 -1.973877 0.584674 3.024967 9 6 0 -0.092249 1.709302 3.118288 10 1 0 -0.482394 2.760919 3.030259 11 1 0 -0.051528 1.467063 4.214095 12 6 0 1.310341 1.615365 2.549864 13 1 0 1.918632 0.912655 3.172708 14 1 0 1.816862 2.614355 2.607672 15 1 0 2.249865 -0.710480 2.488977 16 6 0 1.245864 -0.895677 2.087129 17 6 0 0.056575 -1.053811 2.794276 18 1 0 -0.111017 -1.005614 3.872417 19 6 0 -0.928254 -1.693520 1.876786 20 8 0 -2.095289 -2.035626 1.969807 21 8 0 -0.311685 -1.879793 0.619119 22 6 0 1.032796 -1.460306 0.721376 23 8 0 1.735699 -1.622105 -0.261524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102877 0.000000 3 C 1.389231 2.163438 0.000000 4 H 2.169073 2.505282 1.100052 0.000000 5 C 2.415441 3.419629 1.412144 2.177500 0.000000 6 H 3.404779 4.321007 2.181960 2.509840 1.099947 7 C 2.753275 3.856073 2.403016 3.400983 1.384258 8 H 3.850265 4.952347 3.418468 4.334123 2.173007 9 C 2.513218 3.489186 2.871646 3.959934 2.504833 10 H 3.103854 3.988270 3.339783 4.335845 2.973361 11 H 3.388127 4.292108 3.871965 4.971856 3.396103 12 C 1.490528 2.190737 2.538036 3.525668 2.934465 13 H 2.109648 2.577500 3.251767 4.195411 3.614078 14 H 2.150461 2.455761 3.265014 4.128335 3.802058 15 H 2.427888 2.673813 3.288641 3.971554 3.777492 16 C 2.210343 2.781131 2.611104 3.312265 2.876790 17 C 3.004566 3.865634 3.035694 3.873512 2.597659 18 H 3.740323 4.615972 3.927931 4.857507 3.335585 19 C 3.679382 4.538904 3.122687 3.668960 2.411246 20 O 4.731779 5.648233 3.986153 4.453925 2.969844 21 O 3.455633 4.072149 2.752860 2.901129 2.597690 22 C 2.618832 2.980413 2.438767 2.640994 2.908002 23 O 3.094078 3.045995 2.950489 2.730271 3.764839 6 7 8 9 10 6 H 0.000000 7 C 2.168446 0.000000 8 H 2.528347 1.102494 0.000000 9 C 3.498886 1.489321 2.194089 0.000000 10 H 3.871041 2.124055 2.638294 1.125105 0.000000 11 H 4.305449 2.144477 2.426534 1.123002 1.805874 12 C 4.033196 2.510744 3.474786 1.516307 2.181048 13 H 4.668861 3.071732 3.909095 2.163619 3.033364 14 H 4.890982 3.405851 4.320121 2.173603 2.342358 15 H 4.624972 3.643145 4.450248 3.425912 4.450712 16 C 3.618396 2.889254 3.665749 3.104795 4.152959 17 C 3.188307 2.197374 2.619273 2.786024 3.859838 18 H 3.932409 2.494679 2.591802 2.817771 3.877361 19 C 2.449599 2.564485 2.757138 3.717450 4.622913 20 O 2.611394 3.058179 2.827379 4.399508 5.170381 21 O 2.541864 3.330959 3.824210 4.378996 5.232490 22 C 3.307174 3.533509 4.304481 4.130052 5.044352 23 O 4.079983 4.586562 5.425113 5.085548 5.913262 11 12 13 14 15 11 H 0.000000 12 C 2.155538 0.000000 13 H 2.296385 1.118818 0.000000 14 H 2.718043 1.121555 1.795942 0.000000 15 H 3.607511 2.509177 1.792141 3.355012 0.000000 16 C 3.433621 2.554137 2.213857 3.594069 1.097177 17 C 2.895234 2.959083 2.734493 4.072944 2.240894 18 H 2.496881 3.261738 2.879031 4.291908 2.752231 19 C 4.027524 4.051304 4.071402 5.160198 3.382542 20 O 4.634935 5.026383 5.123562 6.110165 4.572299 21 O 4.918636 4.309858 4.392368 5.355597 3.380119 22 C 4.684478 3.588893 3.524865 4.558040 2.273303 23 O 5.724361 4.308834 4.272285 5.117271 2.942904 16 17 18 19 20 16 C 0.000000 17 C 1.392649 0.000000 18 H 2.245097 1.092153 0.000000 19 C 2.325422 1.490270 2.263544 0.000000 20 O 3.532217 2.504842 2.935675 1.219697 0.000000 21 O 2.355737 2.355668 3.374671 1.413005 2.242741 22 C 1.493146 2.327049 3.382914 2.288029 3.416795 23 O 2.506752 3.532751 4.569451 3.416741 4.452675 21 22 23 21 O 0.000000 22 C 1.412110 0.000000 23 O 2.243595 1.219157 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.302849 1.346344 0.352288 2 1 0 1.402883 2.443851 0.309767 3 6 0 0.525600 0.756571 1.341233 4 1 0 -0.042251 1.373030 2.053720 5 6 0 0.343201 -0.643688 1.328611 6 1 0 -0.435368 -1.103852 1.954680 7 6 0 1.074422 -1.396451 0.425930 8 1 0 0.930136 -2.485807 0.336612 9 6 0 2.344310 -0.883094 -0.158814 10 1 0 3.176041 -1.119729 0.560969 11 1 0 2.569786 -1.434656 -1.110693 12 6 0 2.309314 0.603037 -0.457771 13 1 0 2.045388 0.760705 -1.533521 14 1 0 3.327356 1.049649 -0.309399 15 1 0 0.383407 1.325644 -1.894674 16 6 0 -0.138776 0.674437 -1.182598 17 6 0 -0.233016 -0.714865 -1.203333 18 1 0 0.205105 -1.420749 -1.912258 19 6 0 -1.363614 -1.100337 -0.312230 20 8 0 -1.862120 -2.157053 0.037774 21 8 0 -1.908833 0.074978 0.251643 22 6 0 -1.228700 1.183668 -0.298158 23 8 0 -1.626051 2.289347 0.027315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559886 0.9968240 0.7250647 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.0641987809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.003151 -0.006727 -0.012561 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.300254105672E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.015755409 0.020092077 -0.013946112 2 1 0.000046555 -0.005721872 -0.000229571 3 6 0.014237363 0.018162563 0.006087334 4 1 0.000338136 -0.000592918 -0.000794871 5 6 -0.007991520 0.026084646 0.008791566 6 1 -0.001919177 0.001889263 -0.002328878 7 6 -0.008290459 0.017035233 -0.008144283 8 1 -0.000674107 -0.002425810 -0.001839914 9 6 0.000066481 -0.002582611 0.002074749 10 1 0.000325764 -0.000015656 -0.000915295 11 1 -0.000841221 0.000837197 0.000769786 12 6 -0.003070284 0.007268867 -0.003701801 13 1 0.005011579 0.009227347 0.010638202 14 1 -0.001149817 0.001864681 -0.001631547 15 1 -0.001980744 -0.007058274 -0.003633785 16 6 0.000691717 -0.034567195 0.005862866 17 6 0.013020823 -0.012749760 -0.001010400 18 1 0.000893728 0.002073345 -0.001855788 19 6 0.006117267 -0.010564171 0.000727335 20 8 -0.002981588 -0.005051118 0.000872568 21 8 0.002129706 -0.010692820 0.000177749 22 6 -0.000582641 -0.009267311 0.007846763 23 8 0.002357847 -0.003245699 -0.003816675 ------------------------------------------------------------------- Cartesian Forces: Max 0.034567195 RMS 0.008648014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043628559 RMS 0.006926617 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 --- -0.04670 -0.00228 0.00122 0.00819 0.01083 Eigenvalues --- 0.01117 0.01300 0.01467 0.01727 0.01908 Eigenvalues --- 0.01989 0.02165 0.02361 0.02623 0.03265 Eigenvalues --- 0.03346 0.03573 0.03748 0.03774 0.03902 Eigenvalues --- 0.04354 0.04493 0.05047 0.05143 0.05784 Eigenvalues --- 0.06391 0.07559 0.07812 0.08588 0.09284 Eigenvalues --- 0.10631 0.10804 0.11067 0.11238 0.12500 Eigenvalues --- 0.13272 0.15660 0.16018 0.21647 0.28120 Eigenvalues --- 0.28786 0.29374 0.31002 0.31424 0.32048 Eigenvalues --- 0.32861 0.34098 0.34385 0.34668 0.35492 Eigenvalues --- 0.36029 0.36289 0.36885 0.37559 0.38582 Eigenvalues --- 0.39677 0.41492 0.46780 0.49956 0.54406 Eigenvalues --- 0.64400 1.17106 1.180651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D10 D73 1 0.49568 0.48201 -0.17759 -0.16888 -0.16579 D4 D30 D75 D11 D37 1 0.15908 -0.15876 0.14692 -0.14034 0.13722 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00388 0.00038 0.02298 -0.04670 2 R2 0.05025 -0.11545 0.00122 -0.00228 3 R3 0.01701 -0.01207 -0.00044 0.00122 4 R4 -0.32933 0.49568 0.00058 0.00819 5 R5 -0.00058 0.00122 -0.00047 0.01083 6 R6 -0.03675 0.11374 -0.00265 0.01117 7 R7 -0.00065 0.00121 -0.00092 0.01300 8 R8 0.04441 -0.11014 0.00804 0.01467 9 R9 0.00364 -0.00144 0.00265 0.01727 10 R10 0.00753 -0.01021 0.00521 0.01908 11 R11 -0.23437 0.48201 -0.00245 0.01989 12 R12 -0.00145 0.00155 -0.00068 0.02165 13 R13 -0.00079 -0.00111 0.00362 0.02361 14 R14 -0.00268 0.01081 -0.00109 0.02623 15 R15 -0.00638 0.00676 -0.00331 0.03265 16 R16 -0.00168 0.00211 0.00227 0.03346 17 R17 0.31760 0.00906 0.00167 0.03573 18 R18 0.01271 -0.00914 0.00113 0.03748 19 R19 0.05284 -0.12435 0.00005 0.03774 20 R20 -0.00160 0.00327 -0.00863 0.03902 21 R21 0.00495 -0.00254 0.00006 0.04354 22 R22 -0.00266 0.00071 0.00734 0.04493 23 R23 0.00242 -0.00225 -0.00512 0.05047 24 R24 0.00204 0.00296 -0.00233 0.05143 25 R25 0.00102 0.00309 -0.00423 0.05784 26 R26 0.00208 -0.00203 0.00171 0.06391 27 A1 -0.01698 0.02350 -0.00947 0.07559 28 A2 -0.00665 0.00453 -0.00444 0.07812 29 A3 -0.04756 0.00782 -0.00440 0.08588 30 A4 -0.01858 0.00809 0.00509 0.09284 31 A5 0.08140 -0.06204 0.00485 0.10631 32 A6 0.11097 -0.07307 0.00053 0.10804 33 A7 -0.01084 0.02319 -0.00013 0.11067 34 A8 -0.01476 0.01627 0.00220 0.11238 35 A9 0.02076 -0.03585 0.00465 0.12500 36 A10 0.02526 -0.03624 -0.00216 0.13272 37 A11 -0.02118 0.01599 0.00796 0.15660 38 A12 -0.00718 0.02361 0.00137 0.16018 39 A13 -0.00886 0.01774 -0.03291 0.21647 40 A14 -0.02776 0.02381 -0.01661 0.28120 41 A15 0.06485 -0.06357 -0.04321 0.28786 42 A16 -0.00742 0.00149 0.00803 0.29374 43 A17 0.02045 -0.02450 0.01895 0.31002 44 A18 0.05346 -0.04734 -0.00791 0.31424 45 A19 0.00242 -0.01062 0.00133 0.32048 46 A20 0.00340 0.00186 0.01156 0.32861 47 A21 -0.01627 0.01560 -0.00094 0.34098 48 A22 0.00182 0.00138 -0.03066 0.34385 49 A23 0.01009 -0.01838 0.00205 0.34668 50 A24 -0.00045 0.00937 -0.01058 0.35492 51 A25 -0.00883 0.01036 0.02286 0.36029 52 A26 0.00477 0.02715 0.00853 0.36289 53 A27 0.00029 -0.02793 0.00760 0.36885 54 A28 -0.00853 0.00282 0.00808 0.37559 55 A29 0.00945 -0.01887 0.00291 0.38582 56 A30 0.00328 0.00796 0.02203 0.39677 57 A31 -0.12533 0.07573 0.00142 0.41492 58 A32 -0.03050 0.02725 0.00428 0.46780 59 A33 0.04933 -0.06203 0.02078 0.49956 60 A34 -0.02996 0.01029 -0.01330 0.54406 61 A35 0.14885 -0.08756 0.01258 0.64400 62 A36 -0.02869 0.03133 0.00065 1.17106 63 A37 -0.01784 -0.00265 0.00838 1.18065 64 A38 -0.00626 0.01565 0.000001000.00000 65 A39 0.04103 -0.03451 0.000001000.00000 66 A40 0.01619 -0.03236 0.000001000.00000 67 A41 0.10146 -0.09001 0.000001000.00000 68 A42 -0.02767 0.02511 0.000001000.00000 69 A43 -0.00819 0.02472 0.000001000.00000 70 A44 -0.00598 -0.00788 0.000001000.00000 71 A45 -0.00061 0.00921 0.000001000.00000 72 A46 0.00394 -0.01477 0.000001000.00000 73 A47 -0.00367 0.00587 0.000001000.00000 74 A48 0.00668 -0.01208 0.000001000.00000 75 A49 0.00230 -0.01049 0.000001000.00000 76 A50 -0.00021 0.00619 0.000001000.00000 77 A51 -0.00208 0.00431 0.000001000.00000 78 D1 0.02098 -0.02407 0.000001000.00000 79 D2 -0.02053 0.00529 0.000001000.00000 80 D3 -0.15886 0.12972 0.000001000.00000 81 D4 -0.20036 0.15908 0.000001000.00000 82 D5 0.03018 -0.00009 0.000001000.00000 83 D6 -0.01132 0.02926 0.000001000.00000 84 D7 0.03867 -0.01997 0.000001000.00000 85 D8 0.02585 0.00857 0.000001000.00000 86 D9 0.03249 0.01857 0.000001000.00000 87 D10 0.21090 -0.16888 0.000001000.00000 88 D11 0.19807 -0.14034 0.000001000.00000 89 D12 0.20471 -0.13034 0.000001000.00000 90 D13 0.03592 -0.04401 0.000001000.00000 91 D14 0.02310 -0.01547 0.000001000.00000 92 D15 0.02974 -0.00547 0.000001000.00000 93 D16 0.00298 -0.01889 0.000001000.00000 94 D17 -0.01375 -0.01047 0.000001000.00000 95 D18 0.03510 -0.02695 0.000001000.00000 96 D19 0.00811 -0.01770 0.000001000.00000 97 D20 -0.00862 -0.00927 0.000001000.00000 98 D21 0.04023 -0.02576 0.000001000.00000 99 D22 -0.02580 0.00136 0.000001000.00000 100 D23 -0.04253 0.00979 0.000001000.00000 101 D24 0.00632 -0.00670 0.000001000.00000 102 D25 0.02603 -0.02069 0.000001000.00000 103 D26 -0.00786 0.01712 0.000001000.00000 104 D27 -0.01734 0.01273 0.000001000.00000 105 D28 -0.05123 0.05053 0.000001000.00000 106 D29 0.01912 0.00005 0.000001000.00000 107 D30 0.18270 -0.15876 0.000001000.00000 108 D31 0.08250 -0.06622 0.000001000.00000 109 D32 -0.01316 0.03456 0.000001000.00000 110 D33 0.15042 -0.12424 0.000001000.00000 111 D34 0.05023 -0.03170 0.000001000.00000 112 D35 -0.15392 0.11649 0.000001000.00000 113 D36 -0.14861 0.11325 0.000001000.00000 114 D37 -0.15779 0.13722 0.000001000.00000 115 D38 -0.00042 -0.03514 0.000001000.00000 116 D39 0.00488 -0.03838 0.000001000.00000 117 D40 -0.00430 -0.01441 0.000001000.00000 118 D41 -0.04869 0.01594 0.000001000.00000 119 D42 -0.04338 0.01270 0.000001000.00000 120 D43 -0.05256 0.03668 0.000001000.00000 121 D44 -0.02652 0.00733 0.000001000.00000 122 D45 -0.03794 0.01154 0.000001000.00000 123 D46 -0.04439 0.00510 0.000001000.00000 124 D47 -0.02029 0.00998 0.000001000.00000 125 D48 -0.03171 0.01419 0.000001000.00000 126 D49 -0.03816 0.00775 0.000001000.00000 127 D50 -0.01054 -0.00524 0.000001000.00000 128 D51 -0.02196 -0.00103 0.000001000.00000 129 D52 -0.02841 -0.00747 0.000001000.00000 130 D53 -0.03842 0.02890 0.000001000.00000 131 D54 -0.03280 -0.01425 0.000001000.00000 132 D55 -0.03725 -0.01459 0.000001000.00000 133 D56 -0.03758 0.04516 0.000001000.00000 134 D57 -0.03196 0.00201 0.000001000.00000 135 D58 -0.03641 0.00166 0.000001000.00000 136 D59 -0.04523 0.04838 0.000001000.00000 137 D60 -0.03961 0.00524 0.000001000.00000 138 D61 -0.04406 0.00489 0.000001000.00000 139 D62 0.04734 -0.05281 0.000001000.00000 140 D63 0.03446 -0.02157 0.000001000.00000 141 D64 0.04299 -0.03796 0.000001000.00000 142 D65 0.03404 -0.04997 0.000001000.00000 143 D66 0.01627 -0.00662 0.000001000.00000 144 D67 0.21787 -0.17759 0.000001000.00000 145 D68 0.02755 -0.00510 0.000001000.00000 146 D69 -0.01825 0.05836 0.000001000.00000 147 D70 0.14815 -0.10679 0.000001000.00000 148 D71 0.05264 -0.06409 0.000001000.00000 149 D72 0.00684 -0.00064 0.000001000.00000 150 D73 0.17324 -0.16579 0.000001000.00000 151 D74 -0.12703 0.08347 0.000001000.00000 152 D75 -0.17282 0.14692 0.000001000.00000 153 D76 -0.00642 -0.01823 0.000001000.00000 154 D77 0.00082 0.00312 0.000001000.00000 155 D78 0.00249 0.00633 0.000001000.00000 156 D79 -0.15252 0.13123 0.000001000.00000 157 D80 -0.15085 0.13444 0.000001000.00000 158 D81 0.01674 -0.01300 0.000001000.00000 159 D82 0.01841 -0.00979 0.000001000.00000 160 D83 0.07949 -0.03057 0.000001000.00000 161 D84 0.06812 -0.02014 0.000001000.00000 162 D85 0.00541 0.03306 0.000001000.00000 163 D86 -0.00596 0.04349 0.000001000.00000 164 D87 0.16156 -0.12365 0.000001000.00000 165 D88 0.15018 -0.11323 0.000001000.00000 166 D89 0.01687 -0.05221 0.000001000.00000 167 D90 0.00790 -0.04375 0.000001000.00000 168 D91 -0.02096 0.04149 0.000001000.00000 169 D92 -0.02229 0.03893 0.000001000.00000 RFO step: Lambda0=9.409967095D-03 Lambda=-2.82425139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.04307517 RMS(Int)= 0.00151291 Iteration 2 RMS(Cart)= 0.00151063 RMS(Int)= 0.00081992 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00081992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08413 -0.00049 0.00000 0.00027 0.00027 2.08441 R2 2.62527 -0.01507 0.00000 0.00712 0.00768 2.63295 R3 2.81669 -0.00007 0.00000 0.00730 0.00794 2.82463 R4 4.17694 0.04363 0.00000 -0.15752 -0.15978 4.01716 R5 2.07880 0.00089 0.00000 0.00018 0.00018 2.07897 R6 2.66857 0.00540 0.00000 -0.00614 -0.00532 2.66325 R7 2.07860 0.00186 0.00000 0.00120 0.00120 2.07980 R8 2.61587 -0.00874 0.00000 -0.00678 -0.00663 2.60924 R9 2.08341 0.00007 0.00000 -0.00172 -0.00172 2.08170 R10 2.81441 0.00043 0.00000 -0.00313 -0.00363 2.81078 R11 4.15243 0.04224 0.00000 0.08619 0.08666 4.23910 R12 2.12614 -0.00006 0.00000 0.00054 0.00054 2.12668 R13 2.12217 0.00054 0.00000 0.00029 0.00029 2.12246 R14 2.86541 -0.00310 0.00000 0.00142 0.00101 2.86641 R15 2.11426 0.00441 0.00000 0.00485 0.00521 2.11947 R16 2.11943 0.00106 0.00000 -0.00114 -0.00114 2.11829 R17 3.38666 0.00969 0.00000 0.18165 0.18195 3.56860 R18 2.07336 -0.00194 0.00000 0.00449 0.00599 2.07935 R19 2.63172 -0.00101 0.00000 0.00729 0.00745 2.63918 R20 2.82164 0.00388 0.00000 0.01019 0.01044 2.83208 R21 2.06387 -0.00188 0.00000 -0.00379 -0.00379 2.06008 R22 2.81620 0.00615 0.00000 -0.00928 -0.00921 2.80699 R23 2.30489 0.00434 0.00000 0.00142 0.00142 2.30631 R24 2.67019 -0.00203 0.00000 0.00182 0.00129 2.67148 R25 2.66850 -0.00242 0.00000 -0.00883 -0.00924 2.65927 R26 2.30387 0.00487 0.00000 0.00053 0.00053 2.30440 A1 2.09515 -0.00002 0.00000 -0.00927 -0.00925 2.08591 A2 1.99771 -0.00131 0.00000 0.00430 0.00490 2.00261 A3 1.91228 -0.00581 0.00000 -0.04290 -0.04432 1.86797 A4 2.15670 -0.00014 0.00000 -0.01450 -0.01801 2.13870 A5 1.57117 0.01219 0.00000 0.04771 0.04973 1.62090 A6 1.48210 -0.00206 0.00000 0.05976 0.06005 1.54215 A7 2.10827 -0.00039 0.00000 -0.00142 -0.00153 2.10673 A8 2.07929 0.00091 0.00000 -0.00566 -0.00570 2.07359 A9 2.08839 -0.00056 0.00000 0.00482 0.00475 2.09314 A10 2.09575 -0.00147 0.00000 0.00067 0.00080 2.09654 A11 2.06783 0.00034 0.00000 -0.00077 -0.00110 2.06674 A12 2.11480 0.00081 0.00000 -0.00054 -0.00035 2.11445 A13 2.11884 0.00146 0.00000 -0.00068 -0.00022 2.11862 A14 2.11648 -0.00454 0.00000 -0.00743 -0.00814 2.10834 A15 1.57132 0.01155 0.00000 -0.00065 0.00005 1.57137 A16 2.00465 0.00125 0.00000 0.01220 0.01229 2.01694 A17 1.74015 -0.00269 0.00000 -0.00435 -0.00441 1.73574 A18 1.68032 -0.00376 0.00000 -0.00908 -0.00958 1.67074 A19 1.88247 -0.00230 0.00000 -0.00313 -0.00291 1.87956 A20 1.91208 0.00133 0.00000 0.00433 0.00445 1.91653 A21 1.97748 0.00146 0.00000 -0.00262 -0.00319 1.97429 A22 1.86559 0.00016 0.00000 -0.00086 -0.00094 1.86464 A23 1.92765 -0.00046 0.00000 0.00018 0.00030 1.92795 A24 1.89536 -0.00024 0.00000 0.00221 0.00242 1.89778 A25 1.97926 -0.00144 0.00000 -0.00061 0.00029 1.97955 A26 1.86815 0.00253 0.00000 -0.00141 -0.00073 1.86742 A27 1.92031 -0.00076 0.00000 0.00281 0.00202 1.92233 A28 1.91042 0.00012 0.00000 -0.01022 -0.01236 1.89806 A29 1.92117 0.00138 0.00000 0.00461 0.00462 1.92579 A30 1.86002 -0.00184 0.00000 0.00485 0.00615 1.86617 A31 2.04536 0.00485 0.00000 -0.05357 -0.05456 1.99080 A32 1.69459 0.00498 0.00000 -0.05086 -0.05117 1.64342 A33 1.53063 -0.00392 0.00000 0.02076 0.02065 1.55128 A34 1.93663 -0.00628 0.00000 -0.01208 -0.01306 1.92357 A35 1.53188 0.01678 0.00000 0.07757 0.07871 1.61059 A36 2.23273 0.00211 0.00000 -0.00782 -0.00743 2.22530 A37 2.12871 -0.00206 0.00000 -0.01220 -0.01575 2.11296 A38 1.87512 -0.00172 0.00000 -0.00722 -0.00786 1.86726 A39 1.83189 -0.00112 0.00000 0.01192 0.01115 1.84304 A40 1.61293 -0.00813 0.00000 -0.03007 -0.03009 1.58284 A41 1.49855 0.01977 0.00000 0.02040 0.02104 1.51959 A42 2.24886 0.00277 0.00000 -0.00449 -0.00426 2.24461 A43 1.87598 -0.00219 0.00000 0.00063 0.00061 1.87660 A44 2.12385 -0.00283 0.00000 0.00532 0.00509 2.12894 A45 2.35428 -0.00072 0.00000 0.00220 0.00199 2.35627 A46 1.89252 0.00321 0.00000 0.00515 0.00533 1.89785 A47 2.03579 -0.00237 0.00000 -0.00660 -0.00681 2.02898 A48 1.88793 -0.00320 0.00000 -0.00242 -0.00269 1.88524 A49 1.89066 0.00411 0.00000 0.00378 0.00428 1.89494 A50 2.35370 -0.00051 0.00000 -0.00538 -0.00564 2.34807 A51 2.03883 -0.00359 0.00000 0.00161 0.00135 2.04018 D1 0.06144 0.00135 0.00000 0.01138 0.01094 0.07238 D2 3.07358 0.00095 0.00000 -0.00833 -0.00910 3.06449 D3 2.91184 -0.00511 0.00000 -0.07037 -0.06978 2.84206 D4 -0.35921 -0.00551 0.00000 -0.09008 -0.08981 -0.44902 D5 -1.90682 0.00057 0.00000 0.03434 0.03446 -1.87236 D6 1.10532 0.00017 0.00000 0.01463 0.01443 1.11975 D7 2.92794 0.00208 0.00000 0.00456 0.00427 2.93221 D8 -1.24661 0.00308 0.00000 -0.00957 -0.01148 -1.25809 D9 0.76777 0.00191 0.00000 -0.00318 -0.00357 0.76421 D10 0.06289 0.00803 0.00000 0.08405 0.08338 0.14627 D11 2.17153 0.00903 0.00000 0.06992 0.06764 2.23916 D12 -2.09727 0.00786 0.00000 0.07631 0.07555 -2.02173 D13 -1.44930 -0.00532 0.00000 -0.01544 -0.01638 -1.46569 D14 0.65933 -0.00432 0.00000 -0.02957 -0.03213 0.62721 D15 2.67372 -0.00549 0.00000 -0.02318 -0.02422 2.64950 D16 0.81553 0.00163 0.00000 -0.01729 -0.01755 0.79798 D17 3.08517 0.00045 0.00000 -0.01950 -0.01975 3.06543 D18 -1.31600 0.00463 0.00000 0.00200 0.00134 -1.31466 D19 2.94666 0.00543 0.00000 -0.01690 -0.01785 2.92881 D20 -1.06688 0.00424 0.00000 -0.01911 -0.02005 -1.08693 D21 0.81513 0.00842 0.00000 0.00239 0.00104 0.81617 D22 -1.17724 0.00411 0.00000 -0.04010 -0.03907 -1.21632 D23 1.09240 0.00292 0.00000 -0.04230 -0.04128 1.05113 D24 2.97441 0.00710 0.00000 -0.02081 -0.02019 2.95422 D25 -2.90495 0.00003 0.00000 0.03577 0.03623 -2.86872 D26 0.13270 -0.00336 0.00000 0.02886 0.02948 0.16218 D27 0.10869 -0.00036 0.00000 0.01583 0.01589 0.12458 D28 -3.13685 -0.00375 0.00000 0.00892 0.00914 -3.12771 D29 -3.08262 0.00161 0.00000 0.04908 0.04885 -3.03377 D30 0.38663 0.00811 0.00000 0.03183 0.03188 0.41851 D31 -1.31272 0.00581 0.00000 0.04347 0.04366 -1.26906 D32 -0.04615 -0.00196 0.00000 0.04217 0.04210 -0.00405 D33 -2.86010 0.00454 0.00000 0.02492 0.02513 -2.83497 D34 1.72375 0.00224 0.00000 0.03655 0.03691 1.76065 D35 1.48285 -0.00637 0.00000 -0.03629 -0.03652 1.44633 D36 -2.77577 -0.00674 0.00000 -0.03674 -0.03689 -2.81266 D37 -0.65644 -0.00510 0.00000 -0.03256 -0.03275 -0.68919 D38 -1.35118 -0.00039 0.00000 -0.05049 -0.05060 -1.40178 D39 0.67338 -0.00077 0.00000 -0.05094 -0.05097 0.62241 D40 2.79271 0.00087 0.00000 -0.04676 -0.04683 2.74589 D41 3.12108 0.00425 0.00000 -0.04378 -0.04347 3.07761 D42 -1.13753 0.00387 0.00000 -0.04423 -0.04385 -1.18138 D43 0.98179 0.00552 0.00000 -0.04005 -0.03970 0.94209 D44 1.00662 -0.00441 0.00000 -0.03071 -0.03132 0.97530 D45 -2.98343 -0.00496 0.00000 -0.04390 -0.04444 -3.02787 D46 -0.86100 -0.00722 0.00000 -0.03669 -0.03779 -0.89879 D47 3.13445 -0.00088 0.00000 -0.03201 -0.03201 3.10245 D48 -0.85560 -0.00143 0.00000 -0.04519 -0.04512 -0.90073 D49 1.26683 -0.00369 0.00000 -0.03798 -0.03848 1.22835 D50 -1.11359 -0.00107 0.00000 -0.02252 -0.02251 -1.13609 D51 1.17954 -0.00162 0.00000 -0.03570 -0.03563 1.14392 D52 -2.98121 -0.00388 0.00000 -0.02849 -0.02898 -3.01019 D53 0.40602 -0.00180 0.00000 -0.02341 -0.02321 0.38281 D54 -1.67859 -0.00416 0.00000 -0.01411 -0.01396 -1.69255 D55 2.56571 -0.00280 0.00000 -0.01665 -0.01678 2.54893 D56 -1.70800 0.00048 0.00000 -0.01767 -0.01747 -1.72547 D57 2.49057 -0.00188 0.00000 -0.00837 -0.00822 2.48235 D58 0.45169 -0.00051 0.00000 -0.01091 -0.01105 0.44064 D59 2.53472 0.00070 0.00000 -0.01804 -0.01793 2.51679 D60 0.45010 -0.00166 0.00000 -0.00874 -0.00867 0.44143 D61 -1.58878 -0.00030 0.00000 -0.01128 -0.01150 -1.60028 D62 -0.31821 -0.00176 0.00000 0.09025 0.08845 -0.22976 D63 1.83358 -0.00186 0.00000 0.08251 0.08106 1.91464 D64 -2.37249 -0.00121 0.00000 0.08526 0.08337 -2.28912 D65 -0.74003 -0.00284 0.00000 -0.06299 -0.06028 -0.80031 D66 -1.14318 0.00536 0.00000 0.03133 0.03094 -1.11224 D67 2.36364 0.01207 0.00000 0.13626 0.13452 2.49816 D68 0.05115 -0.00126 0.00000 0.03336 0.03337 0.08452 D69 -1.79428 0.00959 0.00000 0.06624 0.06675 -1.72753 D70 1.62778 0.01920 0.00000 0.05939 0.05994 1.68772 D71 1.86842 -0.01113 0.00000 0.04691 0.04608 1.91450 D72 0.02298 -0.00029 0.00000 0.07979 0.07947 0.10245 D73 -2.83814 0.00932 0.00000 0.07294 0.07266 -2.76548 D74 -1.59637 -0.01727 0.00000 -0.04679 -0.04736 -1.64372 D75 2.84138 -0.00642 0.00000 -0.01391 -0.01397 2.82741 D76 -0.01974 0.00319 0.00000 -0.02076 -0.02078 -0.04051 D77 -1.88667 -0.00241 0.00000 0.00273 0.00283 -1.88384 D78 1.25341 0.00329 0.00000 0.00816 0.00787 1.26128 D79 2.89745 -0.00850 0.00000 -0.07157 -0.07008 2.82737 D80 -0.24565 -0.00280 0.00000 -0.06615 -0.06504 -0.31070 D81 0.05562 -0.00375 0.00000 0.01443 0.01434 0.06996 D82 -3.08748 0.00195 0.00000 0.01985 0.01937 -3.06810 D83 -1.30241 -0.00088 0.00000 0.01463 0.01424 -1.28818 D84 1.79951 0.00342 0.00000 0.03946 0.03920 1.83870 D85 -3.12439 -0.00575 0.00000 -0.00412 -0.00399 -3.12838 D86 -0.02247 -0.00146 0.00000 0.02070 0.02097 -0.00150 D87 0.27334 0.00195 0.00000 -0.00855 -0.00850 0.26484 D88 -2.90793 0.00624 0.00000 0.01628 0.01646 -2.89147 D89 0.05754 -0.00104 0.00000 -0.01141 -0.01169 0.04585 D90 -3.11550 0.00238 0.00000 0.00843 0.00815 -3.10734 D91 -0.06954 0.00291 0.00000 -0.00128 -0.00114 -0.07068 D92 3.07325 -0.00162 0.00000 -0.00558 -0.00516 3.06810 Item Value Threshold Converged? Maximum Force 0.043629 0.000450 NO RMS Force 0.006927 0.000300 NO Maximum Displacement 0.186811 0.001800 NO RMS Displacement 0.043414 0.001200 NO Predicted change in Energy=-8.427990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346584 1.063957 1.188957 2 1 0 2.325775 1.160747 0.690485 3 6 0 0.203051 0.855022 0.420873 4 1 0 0.275164 0.718198 -0.668347 5 6 0 -1.025587 0.639516 1.076784 6 1 0 -1.881149 0.222713 0.524004 7 6 0 -1.084895 0.836390 2.442137 8 1 0 -1.989477 0.586632 3.019063 9 6 0 -0.116074 1.735121 3.124804 10 1 0 -0.493951 2.789756 3.017775 11 1 0 -0.095015 1.507126 4.224373 12 6 0 1.293182 1.618482 2.575994 13 1 0 1.878469 0.920842 3.230720 14 1 0 1.809794 2.612547 2.614424 15 1 0 2.284878 -0.736066 2.421008 16 6 0 1.266920 -0.886246 2.031180 17 6 0 0.090188 -1.046792 2.766027 18 1 0 -0.055009 -0.967710 3.843562 19 6 0 -0.897307 -1.723637 1.886742 20 8 0 -2.056032 -2.086649 2.009521 21 8 0 -0.297985 -1.959991 0.628388 22 6 0 1.037110 -1.519915 0.692647 23 8 0 1.732022 -1.720961 -0.289037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103022 0.000000 3 C 1.393296 2.161508 0.000000 4 H 2.171881 2.499456 1.100146 0.000000 5 C 2.412452 3.413581 1.409330 2.177986 0.000000 6 H 3.401194 4.313449 2.180445 2.513343 1.100581 7 C 2.744875 3.847878 2.396802 3.396887 1.380748 8 H 3.834896 4.936930 3.410250 4.329307 2.168947 9 C 2.517406 3.495489 2.861408 3.946542 2.494383 10 H 3.116172 4.002600 3.312539 4.297719 2.945101 11 H 3.389448 4.297507 3.870491 4.969723 3.395001 12 C 1.494732 2.197934 2.532944 3.517474 2.929624 13 H 2.114754 2.590450 3.272095 4.220708 3.626586 14 H 2.155145 2.464853 3.237620 4.089037 3.781081 15 H 2.374537 2.567933 3.296377 3.962063 3.828621 16 C 2.125789 2.666237 2.599408 3.293216 2.914517 17 C 2.919066 3.765496 3.021487 3.865790 2.634792 18 H 3.624785 4.487801 3.886354 4.827901 3.343689 19 C 3.645906 4.487646 3.163707 3.723672 2.501395 20 O 4.709293 5.611209 4.034933 4.524668 3.060031 21 O 3.487564 4.077619 2.866774 3.030300 2.736402 22 C 2.649244 2.974325 2.531767 2.728006 3.010884 23 O 3.176286 3.101007 3.078540 2.866323 3.878365 6 7 8 9 10 6 H 0.000000 7 C 2.165608 0.000000 8 H 2.523786 1.101586 0.000000 9 C 3.488127 1.487402 2.199964 0.000000 10 H 3.838350 2.120428 2.662772 1.125390 0.000000 11 H 4.304966 2.146186 2.426740 1.123155 1.805593 12 C 4.029295 2.506958 3.469420 1.516839 2.181949 13 H 4.684916 3.067658 3.888123 2.156960 3.027634 14 H 4.868699 3.400535 4.324641 2.177001 2.345493 15 H 4.676929 3.718660 4.514123 3.516627 4.528735 16 C 3.662200 2.944044 3.708019 3.159154 4.193690 17 C 3.244146 2.243234 2.656521 2.812526 3.888920 18 H 3.971318 2.505880 2.614946 2.797434 3.872098 19 C 2.571630 2.626288 2.795054 3.755812 4.670402 20 O 2.751454 3.110373 2.858328 4.428681 5.218813 21 O 2.698425 3.424712 3.880948 4.463074 5.320495 22 C 3.403150 3.621573 4.360044 4.223799 5.130657 23 O 4.182572 4.683414 5.487992 5.197525 6.019679 11 12 13 14 15 11 H 0.000000 12 C 2.157926 0.000000 13 H 2.285983 1.121574 0.000000 14 H 2.728037 1.120950 1.801778 0.000000 15 H 3.734692 2.559565 1.888424 3.387671 0.000000 16 C 3.520397 2.563430 2.253543 3.588375 1.100344 17 C 2.946790 2.930357 2.699162 4.046083 2.243269 18 H 2.504283 3.180053 2.771379 4.219776 2.748161 19 C 4.067680 4.055006 4.062571 5.163371 3.374468 20 O 4.654716 5.026542 5.100650 6.114978 4.564745 21 O 4.999320 4.373837 4.450650 5.412501 3.373819 22 C 4.787251 3.669074 3.620358 4.622500 2.271250 23 O 5.842044 4.421862 4.403323 5.216840 2.935985 16 17 18 19 20 16 C 0.000000 17 C 1.396594 0.000000 18 H 2.244741 1.090146 0.000000 19 C 2.325073 1.485398 2.260539 0.000000 20 O 3.533192 2.501972 2.935954 1.220449 0.000000 21 O 2.360017 2.356716 3.373574 1.413685 2.239263 22 C 1.498673 2.327963 3.380225 2.282397 3.409233 23 O 2.509278 3.533205 4.565002 3.412828 4.445947 21 22 23 21 O 0.000000 22 C 1.407223 0.000000 23 O 2.240476 1.219436 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.207052 1.403521 0.300633 2 1 0 1.211024 2.505306 0.248565 3 6 0 0.555111 0.768580 1.355668 4 1 0 -0.011507 1.350545 2.097679 5 6 0 0.478051 -0.638640 1.358018 6 1 0 -0.235265 -1.151637 2.020810 7 6 0 1.215095 -1.338590 0.423512 8 1 0 1.115361 -2.430253 0.314807 9 6 0 2.430811 -0.740876 -0.190603 10 1 0 3.288552 -0.905186 0.519175 11 1 0 2.684891 -1.285417 -1.139495 12 6 0 2.276019 0.735435 -0.502607 13 1 0 1.993620 0.848099 -1.582184 14 1 0 3.252774 1.267553 -0.363582 15 1 0 0.216130 1.423475 -1.857167 16 6 0 -0.209864 0.717947 -1.128114 17 6 0 -0.198058 -0.677302 -1.188256 18 1 0 0.302449 -1.322819 -1.910211 19 6 0 -1.297944 -1.171616 -0.320897 20 8 0 -1.720509 -2.272448 -0.006091 21 8 0 -1.957791 -0.060930 0.253110 22 6 0 -1.365797 1.108907 -0.258064 23 8 0 -1.866811 2.170397 0.072464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590057 0.9649234 0.7090318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8527265554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999329 -0.006823 -0.008074 -0.035079 Ang= -4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.375830798841E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013194915 0.021412466 -0.010421791 2 1 0.000266460 -0.005152231 0.000375866 3 6 0.009727811 0.010039435 0.004825177 4 1 0.000383306 -0.001280277 -0.000302504 5 6 -0.004239296 0.016281322 0.001999771 6 1 -0.000671481 0.000566741 -0.001235569 7 6 -0.004770295 0.008480628 -0.002020271 8 1 -0.000834284 -0.001769260 -0.001249389 9 6 0.000406385 -0.001441392 0.002510966 10 1 0.000517596 0.000074427 -0.000708808 11 1 -0.000737156 0.000668138 0.000447273 12 6 -0.001397510 0.002878200 -0.002570955 13 1 0.004470517 0.008006579 0.008444203 14 1 -0.001280899 0.001528005 -0.001665102 15 1 -0.003500150 -0.005127671 -0.002780864 16 6 0.004214634 -0.029814311 0.002024420 17 6 0.006554346 -0.005062510 -0.002241289 18 1 0.000613546 0.001356431 -0.000910397 19 6 0.002944818 -0.006761471 0.000474340 20 8 -0.001936998 -0.002876243 0.000440432 21 8 0.000534728 -0.006007111 0.000582466 22 6 0.000588445 -0.004499814 0.006653715 23 8 0.001340394 -0.001500082 -0.002671688 ------------------------------------------------------------------- Cartesian Forces: Max 0.029814311 RMS 0.006352947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029874894 RMS 0.004252109 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 --- -0.04357 0.00088 0.00575 0.01041 0.01082 Eigenvalues --- 0.01141 0.01327 0.01419 0.01728 0.01883 Eigenvalues --- 0.01984 0.02166 0.02349 0.02623 0.03276 Eigenvalues --- 0.03356 0.03575 0.03758 0.03775 0.03898 Eigenvalues --- 0.04357 0.04476 0.05041 0.05142 0.05799 Eigenvalues --- 0.06403 0.07523 0.07805 0.08581 0.09294 Eigenvalues --- 0.10617 0.10808 0.11061 0.11241 0.12539 Eigenvalues --- 0.13291 0.15644 0.16031 0.21578 0.28067 Eigenvalues --- 0.28658 0.29385 0.30992 0.31424 0.32048 Eigenvalues --- 0.32851 0.34100 0.34342 0.34667 0.35503 Eigenvalues --- 0.36019 0.36291 0.36902 0.37555 0.38597 Eigenvalues --- 0.39654 0.41518 0.46793 0.49987 0.54386 Eigenvalues --- 0.64397 1.17106 1.180701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D30 D73 D10 1 0.52900 0.44177 -0.16929 -0.16122 -0.15920 D75 D67 D4 D37 D87 1 0.15455 -0.15435 0.14706 0.14439 -0.13718 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00405 0.00039 0.01477 -0.04357 2 R2 0.04949 -0.10972 -0.00095 0.00088 3 R3 0.02162 -0.01166 0.00180 0.00575 4 R4 -0.34094 0.44177 0.00053 0.01041 5 R5 -0.00081 0.00074 -0.00122 0.01082 6 R6 -0.03341 0.11408 -0.00564 0.01141 7 R7 -0.00062 0.00147 -0.00258 0.01327 8 R8 0.04002 -0.11721 0.00741 0.01419 9 R9 0.00343 -0.00263 0.00224 0.01728 10 R10 0.00561 -0.01187 0.00501 0.01883 11 R11 -0.20339 0.52900 -0.00148 0.01984 12 R12 -0.00138 0.00206 -0.00049 0.02166 13 R13 -0.00078 -0.00107 0.00292 0.02349 14 R14 -0.00266 0.01239 -0.00117 0.02623 15 R15 -0.00421 0.00250 -0.00235 0.03276 16 R16 -0.00172 0.00153 0.00274 0.03356 17 R17 0.33011 0.02019 0.00103 0.03575 18 R18 0.01731 -0.00465 0.00074 0.03758 19 R19 0.05305 -0.12827 -0.00066 0.03775 20 R20 0.00257 0.01105 -0.00619 0.03898 21 R21 0.00481 -0.00372 0.00003 0.04357 22 R22 -0.00336 -0.00443 0.00560 0.04476 23 R23 0.00223 -0.00260 -0.00354 0.05041 24 R24 0.00083 0.00778 -0.00175 0.05142 25 R25 -0.00176 0.00086 -0.00324 0.05799 26 R26 0.00180 -0.00293 0.00232 0.06403 27 A1 -0.01857 0.02251 0.00737 0.07523 28 A2 -0.00315 0.00805 -0.00299 0.07805 29 A3 -0.05060 0.00560 -0.00322 0.08581 30 A4 -0.03483 0.01154 0.00439 0.09294 31 A5 0.08818 -0.05670 0.00435 0.10617 32 A6 0.11500 -0.06577 -0.00087 0.10808 33 A7 -0.01005 0.02411 0.00009 0.11061 34 A8 -0.01500 0.01670 0.00280 0.11241 35 A9 0.02042 -0.03646 0.00227 0.12539 36 A10 0.02387 -0.03938 -0.00051 0.13291 37 A11 -0.02026 0.01991 0.00519 0.15644 38 A12 -0.00599 0.02377 0.00097 0.16031 39 A13 -0.00728 0.01709 -0.01976 0.21578 40 A14 -0.03011 0.02878 -0.01262 0.28067 41 A15 0.06163 -0.07527 -0.02557 0.28658 42 A16 -0.00119 0.00139 0.00256 0.29385 43 A17 0.02037 -0.02312 0.01022 0.30992 44 A18 0.04500 -0.05756 -0.00434 0.31424 45 A19 0.00176 -0.01253 0.00069 0.32048 46 A20 0.00502 0.00109 0.00656 0.32851 47 A21 -0.01742 0.01989 -0.00121 0.34100 48 A22 0.00134 0.00183 -0.01731 0.34342 49 A23 0.00916 -0.01953 0.00076 0.34667 50 A24 0.00121 0.00814 -0.00465 0.35503 51 A25 -0.00514 0.01188 0.01222 0.36019 52 A26 0.00809 0.02136 0.00413 0.36291 53 A27 -0.00248 -0.02434 0.00327 0.36902 54 A28 -0.01646 0.00682 0.00473 0.37555 55 A29 0.00880 -0.02163 0.00206 0.38597 56 A30 0.00763 0.00775 0.01312 0.39654 57 A31 -0.12337 0.06621 0.00222 0.41518 58 A32 -0.03540 0.00956 0.00107 0.46793 59 A33 0.05459 -0.05924 0.01415 0.49987 60 A34 -0.02951 0.01924 -0.00712 0.54386 61 A35 0.15192 -0.08468 0.00802 0.64397 62 A36 -0.02994 0.03034 0.00046 1.17106 63 A37 -0.03157 0.00507 0.00531 1.18070 64 A38 -0.00993 0.01535 0.000001000.00000 65 A39 0.03700 -0.03886 0.000001000.00000 66 A40 0.01393 -0.03619 0.000001000.00000 67 A41 0.09991 -0.10097 0.000001000.00000 68 A42 -0.02837 0.02567 0.000001000.00000 69 A43 -0.00688 0.02676 0.000001000.00000 70 A44 -0.00358 -0.00611 0.000001000.00000 71 A45 -0.00065 0.01038 0.000001000.00000 72 A46 0.00517 -0.01532 0.000001000.00000 73 A47 -0.00453 0.00513 0.000001000.00000 74 A48 0.00568 -0.01139 0.000001000.00000 75 A49 0.00485 -0.01337 0.000001000.00000 76 A50 -0.00269 0.00455 0.000001000.00000 77 A51 -0.00217 0.00880 0.000001000.00000 78 D1 0.01532 -0.01941 0.000001000.00000 79 D2 -0.01835 0.01061 0.000001000.00000 80 D3 -0.16619 0.11704 0.000001000.00000 81 D4 -0.19986 0.14706 0.000001000.00000 82 D5 0.02489 0.00336 0.000001000.00000 83 D6 -0.00878 0.03337 0.000001000.00000 84 D7 0.03677 -0.02591 0.000001000.00000 85 D8 0.01866 0.00416 0.000001000.00000 86 D9 0.03091 0.01261 0.000001000.00000 87 D10 0.21299 -0.15920 0.000001000.00000 88 D11 0.19488 -0.12914 0.000001000.00000 89 D12 0.20713 -0.12068 0.000001000.00000 90 D13 0.03501 -0.05000 0.000001000.00000 91 D14 0.01689 -0.01993 0.000001000.00000 92 D15 0.02914 -0.01148 0.000001000.00000 93 D16 0.00389 -0.02679 0.000001000.00000 94 D17 -0.01214 -0.01537 0.000001000.00000 95 D18 0.03341 -0.02970 0.000001000.00000 96 D19 0.00585 -0.02344 0.000001000.00000 97 D20 -0.01018 -0.01203 0.000001000.00000 98 D21 0.03537 -0.02636 0.000001000.00000 99 D22 -0.02447 -0.01449 0.000001000.00000 100 D23 -0.04050 -0.00307 0.000001000.00000 101 D24 0.00506 -0.01740 0.000001000.00000 102 D25 0.02233 -0.01514 0.000001000.00000 103 D26 -0.00216 0.02997 0.000001000.00000 104 D27 -0.01371 0.01990 0.000001000.00000 105 D28 -0.03820 0.06502 0.000001000.00000 106 D29 0.02327 0.01297 0.000001000.00000 107 D30 0.17206 -0.16929 0.000001000.00000 108 D31 0.08471 -0.05900 0.000001000.00000 109 D32 0.00048 0.05439 0.000001000.00000 110 D33 0.14927 -0.12787 0.000001000.00000 111 D34 0.06192 -0.01758 0.000001000.00000 112 D35 -0.14176 0.12370 0.000001000.00000 113 D36 -0.13652 0.11948 0.000001000.00000 114 D37 -0.14330 0.14439 0.000001000.00000 115 D38 -0.00054 -0.05080 0.000001000.00000 116 D39 0.00469 -0.05501 0.000001000.00000 117 D40 -0.00209 -0.03010 0.000001000.00000 118 D41 -0.04648 0.00468 0.000001000.00000 119 D42 -0.04125 0.00046 0.000001000.00000 120 D43 -0.04803 0.02537 0.000001000.00000 121 D44 -0.03142 0.00506 0.000001000.00000 122 D45 -0.04704 0.00890 0.000001000.00000 123 D46 -0.05314 0.00649 0.000001000.00000 124 D47 -0.02461 0.00529 0.000001000.00000 125 D48 -0.04023 0.00912 0.000001000.00000 126 D49 -0.04634 0.00672 0.000001000.00000 127 D50 -0.01107 -0.01158 0.000001000.00000 128 D51 -0.02669 -0.00774 0.000001000.00000 129 D52 -0.03280 -0.01015 0.000001000.00000 130 D53 -0.04883 0.02327 0.000001000.00000 131 D54 -0.04456 -0.01568 0.000001000.00000 132 D55 -0.04911 -0.01675 0.000001000.00000 133 D56 -0.04568 0.03975 0.000001000.00000 134 D57 -0.04141 0.00079 0.000001000.00000 135 D58 -0.04596 -0.00027 0.000001000.00000 136 D59 -0.05324 0.04386 0.000001000.00000 137 D60 -0.04896 0.00490 0.000001000.00000 138 D61 -0.05351 0.00384 0.000001000.00000 139 D62 0.04469 -0.02624 0.000001000.00000 140 D63 0.03376 0.00492 0.000001000.00000 141 D64 0.03960 -0.01272 0.000001000.00000 142 D65 0.04375 -0.07598 0.000001000.00000 143 D66 0.00622 -0.00550 0.000001000.00000 144 D67 0.21358 -0.15435 0.000001000.00000 145 D68 0.02867 0.00093 0.000001000.00000 146 D69 -0.00962 0.07264 0.000001000.00000 147 D70 0.14738 -0.11379 0.000001000.00000 148 D71 0.06071 -0.04650 0.000001000.00000 149 D72 0.02242 0.02521 0.000001000.00000 150 D73 0.17942 -0.16122 0.000001000.00000 151 D74 -0.12756 0.08284 0.000001000.00000 152 D75 -0.16584 0.15455 0.000001000.00000 153 D76 -0.00884 -0.03188 0.000001000.00000 154 D77 -0.00597 0.00180 0.000001000.00000 155 D78 -0.00319 0.00824 0.000001000.00000 156 D79 -0.15998 0.12182 0.000001000.00000 157 D80 -0.15719 0.12825 0.000001000.00000 158 D81 0.01360 -0.00452 0.000001000.00000 159 D82 0.01639 0.00191 0.000001000.00000 160 D83 0.07237 -0.03169 0.000001000.00000 161 D84 0.07138 -0.01365 0.000001000.00000 162 D85 0.00249 0.03981 0.000001000.00000 163 D86 0.00149 0.05785 0.000001000.00000 164 D87 0.15152 -0.13718 0.000001000.00000 165 D88 0.15053 -0.11914 0.000001000.00000 166 D89 0.00734 -0.06044 0.000001000.00000 167 D90 0.00657 -0.04613 0.000001000.00000 168 D91 -0.01331 0.04206 0.000001000.00000 169 D92 -0.01554 0.03692 0.000001000.00000 RFO step: Lambda0=4.535087572D-03 Lambda=-1.55016220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.03403198 RMS(Int)= 0.00185769 Iteration 2 RMS(Cart)= 0.00175753 RMS(Int)= 0.00044171 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00044171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08441 -0.00039 0.00000 -0.00038 -0.00038 2.08403 R2 2.63295 -0.00995 0.00000 -0.00672 -0.00637 2.62658 R3 2.82463 -0.00031 0.00000 -0.00251 -0.00274 2.82189 R4 4.01716 0.02987 0.00000 0.03000 0.03019 4.04735 R5 2.07897 0.00048 0.00000 0.00176 0.00176 2.08073 R6 2.66325 0.00248 0.00000 -0.01366 -0.01339 2.64986 R7 2.07980 0.00093 0.00000 -0.00004 -0.00004 2.07976 R8 2.60924 -0.00270 0.00000 0.01734 0.01728 2.62652 R9 2.08170 0.00043 0.00000 0.00205 0.00205 2.08375 R10 2.81078 0.00141 0.00000 0.00422 0.00428 2.81506 R11 4.23910 0.02405 0.00000 -0.11776 -0.11850 4.12060 R12 2.12668 -0.00004 0.00000 0.00001 0.00001 2.12669 R13 2.12246 0.00029 0.00000 -0.00128 -0.00128 2.12117 R14 2.86641 -0.00169 0.00000 -0.00008 0.00002 2.86643 R15 2.11947 0.00408 0.00000 0.00662 0.00717 2.12664 R16 2.11829 0.00071 0.00000 0.00206 0.00206 2.12035 R17 3.56860 0.00883 0.00000 0.22408 0.22454 3.79314 R18 2.07935 -0.00268 0.00000 -0.00901 -0.00956 2.06979 R19 2.63918 0.00008 0.00000 0.01803 0.01803 2.65721 R20 2.83208 0.00073 0.00000 -0.01789 -0.01816 2.81392 R21 2.06008 -0.00088 0.00000 0.00165 0.00165 2.06172 R22 2.80699 0.00425 0.00000 0.00716 0.00762 2.81461 R23 2.30631 0.00274 0.00000 0.00158 0.00158 2.30789 R24 2.67148 -0.00149 0.00000 -0.00908 -0.00912 2.66236 R25 2.65927 -0.00055 0.00000 0.00338 0.00290 2.66216 R26 2.30440 0.00316 0.00000 0.00232 0.00232 2.30672 A1 2.08591 -0.00015 0.00000 -0.00336 -0.00331 2.08259 A2 2.00261 -0.00089 0.00000 0.01049 0.01121 2.01382 A3 1.86797 -0.00396 0.00000 -0.04985 -0.05009 1.81788 A4 2.13870 0.00023 0.00000 -0.00778 -0.00861 2.13009 A5 1.62090 0.00684 0.00000 0.01222 0.01263 1.63352 A6 1.54215 -0.00099 0.00000 0.03758 0.03761 1.57976 A7 2.10673 -0.00051 0.00000 -0.00491 -0.00475 2.10199 A8 2.07359 0.00105 0.00000 0.00125 0.00080 2.07439 A9 2.09314 -0.00062 0.00000 0.00130 0.00147 2.09460 A10 2.09654 -0.00072 0.00000 0.00540 0.00558 2.10213 A11 2.06674 -0.00028 0.00000 -0.00656 -0.00764 2.05910 A12 2.11445 0.00076 0.00000 -0.00268 -0.00249 2.11196 A13 2.11862 0.00117 0.00000 -0.01022 -0.01053 2.10808 A14 2.10834 -0.00312 0.00000 -0.02486 -0.02672 2.08161 A15 1.57137 0.00645 0.00000 0.03854 0.03914 1.61051 A16 2.01694 0.00090 0.00000 0.01375 0.01296 2.02989 A17 1.73574 -0.00204 0.00000 -0.00770 -0.00790 1.72784 A18 1.67074 -0.00130 0.00000 0.03836 0.03881 1.70955 A19 1.87956 -0.00108 0.00000 -0.00264 -0.00252 1.87705 A20 1.91653 0.00086 0.00000 0.00713 0.00709 1.92362 A21 1.97429 0.00043 0.00000 -0.00870 -0.00894 1.96535 A22 1.86464 0.00002 0.00000 0.00068 0.00066 1.86530 A23 1.92795 -0.00052 0.00000 -0.00398 -0.00418 1.92377 A24 1.89778 0.00026 0.00000 0.00796 0.00826 1.90603 A25 1.97955 -0.00070 0.00000 -0.00169 -0.00248 1.97707 A26 1.86742 0.00190 0.00000 0.02845 0.02853 1.89595 A27 1.92233 -0.00105 0.00000 -0.01498 -0.01468 1.90765 A28 1.89806 -0.00027 0.00000 -0.01834 -0.01752 1.88054 A29 1.92579 0.00094 0.00000 0.00560 0.00554 1.93133 A30 1.86617 -0.00080 0.00000 0.00172 0.00144 1.86761 A31 1.99080 0.00233 0.00000 -0.05824 -0.05770 1.93310 A32 1.64342 0.00379 0.00000 0.00783 0.00732 1.65075 A33 1.55128 -0.00196 0.00000 0.00741 0.00733 1.55861 A34 1.92357 -0.00472 0.00000 -0.04286 -0.04282 1.88075 A35 1.61059 0.00975 0.00000 0.04817 0.04829 1.65888 A36 2.22530 0.00124 0.00000 0.00119 0.00063 2.22593 A37 2.11296 -0.00132 0.00000 -0.00773 -0.00804 2.10492 A38 1.86726 -0.00081 0.00000 0.00242 0.00326 1.87052 A39 1.84304 -0.00014 0.00000 0.03677 0.03657 1.87961 A40 1.58284 -0.00528 0.00000 -0.00509 -0.00483 1.57801 A41 1.51959 0.01162 0.00000 0.05355 0.05368 1.57327 A42 2.24461 0.00161 0.00000 -0.01752 -0.01806 2.22655 A43 1.87660 -0.00126 0.00000 -0.00913 -0.01076 1.86584 A44 2.12894 -0.00166 0.00000 0.00538 0.00405 2.13300 A45 2.35627 -0.00004 0.00000 -0.00299 -0.00334 2.35293 A46 1.89785 0.00138 0.00000 0.00384 0.00454 1.90239 A47 2.02898 -0.00132 0.00000 -0.00082 -0.00117 2.02781 A48 1.88524 -0.00161 0.00000 -0.00070 -0.00101 1.88423 A49 1.89494 0.00247 0.00000 0.00525 0.00485 1.89979 A50 2.34807 -0.00027 0.00000 0.00440 0.00460 2.35267 A51 2.04018 -0.00220 0.00000 -0.00966 -0.00946 2.03072 D1 0.07238 0.00039 0.00000 -0.02639 -0.02632 0.04606 D2 3.06449 -0.00019 0.00000 -0.04433 -0.04404 3.02045 D3 2.84206 -0.00239 0.00000 -0.02626 -0.02623 2.81583 D4 -0.44902 -0.00297 0.00000 -0.04420 -0.04395 -0.49297 D5 -1.87236 0.00081 0.00000 0.02577 0.02573 -1.84662 D6 1.11975 0.00023 0.00000 0.00784 0.00801 1.12776 D7 2.93221 0.00185 0.00000 0.05862 0.05834 2.99054 D8 -1.25809 0.00238 0.00000 0.05398 0.05431 -1.20377 D9 0.76421 0.00194 0.00000 0.06408 0.06409 0.82829 D10 0.14627 0.00438 0.00000 0.06100 0.06090 0.20717 D11 2.23916 0.00490 0.00000 0.05636 0.05688 2.29604 D12 -2.02173 0.00446 0.00000 0.06645 0.06665 -1.95508 D13 -1.46569 -0.00311 0.00000 0.02253 0.02241 -1.44328 D14 0.62721 -0.00259 0.00000 0.01789 0.01838 0.64559 D15 2.64950 -0.00302 0.00000 0.02799 0.02815 2.67766 D16 0.79798 0.00124 0.00000 0.01180 0.01193 0.80991 D17 3.06543 0.00036 0.00000 0.00444 0.00444 3.06987 D18 -1.31466 0.00262 0.00000 0.01922 0.01855 -1.29611 D19 2.92881 0.00277 0.00000 0.00047 0.00099 2.92981 D20 -1.08693 0.00190 0.00000 -0.00690 -0.00649 -1.09342 D21 0.81617 0.00415 0.00000 0.00789 0.00762 0.82379 D22 -1.21632 0.00295 0.00000 -0.00580 -0.00505 -1.22137 D23 1.05113 0.00207 0.00000 -0.01316 -0.01253 1.03859 D24 2.95422 0.00433 0.00000 0.00162 0.00158 2.95580 D25 -2.86872 0.00003 0.00000 0.00016 0.00012 -2.86860 D26 0.16218 -0.00232 0.00000 -0.03890 -0.03912 0.12305 D27 0.12458 -0.00054 0.00000 -0.01818 -0.01807 0.10651 D28 -3.12771 -0.00289 0.00000 -0.05724 -0.05731 3.09816 D29 -3.03377 0.00102 0.00000 0.01688 0.01736 -3.01641 D30 0.41851 0.00490 0.00000 0.09666 0.09597 0.51448 D31 -1.26906 0.00277 0.00000 0.03054 0.03079 -1.23826 D32 -0.00405 -0.00146 0.00000 -0.02207 -0.02159 -0.02564 D33 -2.83497 0.00242 0.00000 0.05771 0.05703 -2.77794 D34 1.76065 0.00029 0.00000 -0.00840 -0.00815 1.75250 D35 1.44633 -0.00396 0.00000 -0.08424 -0.08379 1.36254 D36 -2.81266 -0.00408 0.00000 -0.08112 -0.08065 -2.89331 D37 -0.68919 -0.00282 0.00000 -0.07170 -0.07107 -0.76026 D38 -1.40178 -0.00039 0.00000 -0.00527 -0.00501 -1.40679 D39 0.62241 -0.00051 0.00000 -0.00216 -0.00187 0.62055 D40 2.74589 0.00075 0.00000 0.00727 0.00771 2.75360 D41 3.07761 0.00239 0.00000 -0.01932 -0.01973 3.05788 D42 -1.18138 0.00227 0.00000 -0.01620 -0.01659 -1.19797 D43 0.94209 0.00353 0.00000 -0.00678 -0.00701 0.93508 D44 0.97530 -0.00305 0.00000 -0.01946 -0.01883 0.95647 D45 -3.02787 -0.00335 0.00000 -0.03072 -0.03049 -3.05836 D46 -0.89879 -0.00495 0.00000 -0.02601 -0.02653 -0.92532 D47 3.10245 -0.00080 0.00000 -0.02310 -0.02260 3.07985 D48 -0.90073 -0.00111 0.00000 -0.03436 -0.03426 -0.93498 D49 1.22835 -0.00270 0.00000 -0.02966 -0.03030 1.19805 D50 -1.13609 -0.00058 0.00000 -0.00128 -0.00134 -1.13743 D51 1.14392 -0.00089 0.00000 -0.01254 -0.01299 1.13092 D52 -3.01019 -0.00249 0.00000 -0.00783 -0.00904 -3.01923 D53 0.38281 -0.00084 0.00000 -0.00373 -0.00351 0.37930 D54 -1.69255 -0.00260 0.00000 -0.02592 -0.02580 -1.71836 D55 2.54893 -0.00201 0.00000 -0.02039 -0.02038 2.52855 D56 -1.72547 0.00062 0.00000 0.00853 0.00873 -1.71675 D57 2.48235 -0.00114 0.00000 -0.01366 -0.01357 2.46878 D58 0.44064 -0.00055 0.00000 -0.00813 -0.00814 0.43250 D59 2.51679 0.00074 0.00000 0.00527 0.00545 2.52224 D60 0.44143 -0.00102 0.00000 -0.01692 -0.01684 0.42458 D61 -1.60028 -0.00044 0.00000 -0.01139 -0.01142 -1.61170 D62 -0.22976 -0.00193 0.00000 -0.01907 -0.01820 -0.24796 D63 1.91464 -0.00179 0.00000 -0.01469 -0.01449 1.90015 D64 -2.28912 -0.00127 0.00000 -0.01695 -0.01649 -2.30561 D65 -0.80031 -0.00108 0.00000 0.02674 0.02613 -0.77418 D66 -1.11224 0.00323 0.00000 0.02626 0.02591 -1.08634 D67 2.49816 0.00606 0.00000 0.03766 0.03698 2.53514 D68 0.08452 -0.00113 0.00000 0.00928 0.00898 0.09349 D69 -1.72753 0.00543 0.00000 -0.00804 -0.00760 -1.73513 D70 1.68772 0.01110 0.00000 0.07684 0.07639 1.76412 D71 1.91450 -0.00734 0.00000 -0.01793 -0.01820 1.89630 D72 0.10245 -0.00077 0.00000 -0.03525 -0.03477 0.06768 D73 -2.76548 0.00489 0.00000 0.04962 0.04922 -2.71626 D74 -1.64372 -0.01005 0.00000 -0.03029 -0.03051 -1.67424 D75 2.82741 -0.00348 0.00000 -0.04761 -0.04709 2.78032 D76 -0.04051 0.00218 0.00000 0.03727 0.03690 -0.00361 D77 -1.88384 -0.00066 0.00000 -0.00276 -0.00308 -1.88692 D78 1.26128 0.00204 0.00000 -0.00242 -0.00278 1.25850 D79 2.82737 -0.00419 0.00000 -0.04012 -0.03992 2.78745 D80 -0.31070 -0.00149 0.00000 -0.03978 -0.03963 -0.35033 D81 0.06996 -0.00242 0.00000 -0.03109 -0.03088 0.03909 D82 -3.06810 0.00028 0.00000 -0.03075 -0.03058 -3.09869 D83 -1.28818 -0.00002 0.00000 0.02003 0.01973 -1.26844 D84 1.83870 0.00234 0.00000 0.02325 0.02313 1.86183 D85 -3.12838 -0.00347 0.00000 -0.03501 -0.03490 3.11990 D86 -0.00150 -0.00111 0.00000 -0.03179 -0.03151 -0.03301 D87 0.26484 0.00112 0.00000 0.04718 0.04760 0.31244 D88 -2.89147 0.00348 0.00000 0.05040 0.05099 -2.84047 D89 0.04585 -0.00051 0.00000 0.01155 0.01170 0.05755 D90 -3.10734 0.00135 0.00000 0.01406 0.01435 -3.09299 D91 -0.07068 0.00176 0.00000 0.01106 0.01098 -0.05970 D92 3.06810 -0.00040 0.00000 0.01082 0.01077 3.07887 Item Value Threshold Converged? Maximum Force 0.029875 0.000450 NO RMS Force 0.004252 0.000300 NO Maximum Displacement 0.153634 0.001800 NO RMS Displacement 0.034531 0.001200 NO Predicted change in Energy=-6.166035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346121 1.074127 1.203991 2 1 0 2.330153 1.124789 0.708687 3 6 0 0.203257 0.903342 0.431597 4 1 0 0.281231 0.775948 -0.659301 5 6 0 -1.024026 0.692824 1.076379 6 1 0 -1.888373 0.304012 0.516948 7 6 0 -1.062599 0.813768 2.460464 8 1 0 -1.970505 0.544631 3.025405 9 6 0 -0.115555 1.743601 3.136944 10 1 0 -0.514251 2.787929 3.006804 11 1 0 -0.092523 1.538789 4.240336 12 6 0 1.292814 1.647057 2.581961 13 1 0 1.887988 0.984615 3.269997 14 1 0 1.789181 2.653330 2.584666 15 1 0 2.279103 -0.779790 2.396536 16 6 0 1.264503 -0.910467 2.005172 17 6 0 0.071341 -1.027643 2.739916 18 1 0 -0.054576 -0.950455 3.820891 19 6 0 -0.897954 -1.759700 1.877966 20 8 0 -2.049001 -2.145143 2.012355 21 8 0 -0.293030 -2.029855 0.634598 22 6 0 1.038427 -1.573086 0.690966 23 8 0 1.728927 -1.793541 -0.291192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102821 0.000000 3 C 1.389927 2.156271 0.000000 4 H 2.166739 2.488205 1.101076 0.000000 5 C 2.404012 3.401810 1.402243 2.173290 0.000000 6 H 3.395151 4.301907 2.177475 2.512661 1.100560 7 C 2.729183 3.830956 2.393055 3.397093 1.389894 8 H 3.820722 4.919291 3.403198 4.324452 2.171747 9 C 2.514160 3.501550 2.850715 3.937673 2.485031 10 H 3.106161 4.017215 3.270807 4.256899 2.894111 11 H 3.391902 4.302709 3.872696 4.972732 3.404993 12 C 1.493282 2.204085 2.522758 3.505412 2.923198 13 H 2.137759 2.602973 3.301733 4.250247 3.657449 14 H 2.143933 2.479594 3.195828 4.040025 3.746018 15 H 2.393664 2.545361 3.317085 3.968621 3.849944 16 C 2.141767 2.637944 2.625316 3.303065 2.944583 17 C 2.898545 3.723048 3.012381 3.853787 2.631956 18 H 3.592916 4.436145 3.871737 4.813040 3.342536 19 C 3.677048 4.484213 3.224351 3.775938 2.583275 20 O 4.748052 5.618629 4.106667 4.593527 3.159221 21 O 3.556083 4.103457 2.981804 3.142687 2.853508 22 C 2.713965 2.991221 2.626304 2.813277 3.088139 23 O 3.256629 3.142910 3.181708 2.972137 3.953607 6 7 8 9 10 6 H 0.000000 7 C 2.172328 0.000000 8 H 2.521310 1.102673 0.000000 9 C 3.475583 1.489666 2.211517 0.000000 10 H 3.775902 2.120492 2.674585 1.125396 0.000000 11 H 4.314321 2.152823 2.447697 1.122476 1.805494 12 C 4.023431 2.501420 3.472929 1.516849 2.178891 13 H 4.722648 3.064392 3.891192 2.146614 3.015289 14 H 4.828991 3.395889 4.333139 2.181888 2.345659 15 H 4.698439 3.702767 4.495412 3.556697 4.572075 16 C 3.691937 2.931839 3.690998 3.198366 4.224378 17 C 3.248903 2.180529 2.592814 2.805771 3.869462 18 H 3.981524 2.445271 2.557120 2.780187 3.853511 19 C 2.663120 2.643700 2.788714 3.803983 4.701322 20 O 2.874092 3.151023 2.875294 4.486116 5.261139 21 O 2.829470 3.465864 3.893310 4.531248 5.374695 22 C 3.481370 3.639025 4.357522 4.279590 5.176134 23 O 4.258835 4.707684 5.491144 5.259810 6.074413 11 12 13 14 15 11 H 0.000000 12 C 2.163583 0.000000 13 H 2.274003 1.125369 0.000000 14 H 2.743037 1.122039 1.806669 0.000000 15 H 3.794735 2.626163 2.007244 3.473000 0.000000 16 C 3.582783 2.621911 2.362171 3.648527 1.095288 17 C 2.977361 2.944650 2.762313 4.065050 2.248011 18 H 2.524620 3.177652 2.796700 4.232606 2.739337 19 C 4.136368 4.111090 4.150962 5.214878 3.364941 20 O 4.728959 5.086546 5.184296 6.171265 4.554587 21 O 5.077083 4.452730 4.559518 5.483666 3.359011 22 C 4.853950 3.742979 3.730280 4.691729 2.253345 23 O 5.912432 4.503656 4.519460 5.296117 2.924768 16 17 18 19 20 16 C 0.000000 17 C 1.406135 0.000000 18 H 2.244639 1.091017 0.000000 19 C 2.326714 1.489429 2.267404 0.000000 20 O 3.536069 2.504796 2.945473 1.221285 0.000000 21 O 2.357416 2.359992 3.372600 1.408858 2.234936 22 C 1.489063 2.330442 3.373241 2.278895 3.406688 23 O 2.503756 3.538617 4.560801 3.406889 4.438771 21 22 23 21 O 0.000000 22 C 1.408756 0.000000 23 O 2.236345 1.220666 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.239542 1.397163 0.279166 2 1 0 1.203617 2.496675 0.201726 3 6 0 0.636038 0.771057 1.363449 4 1 0 0.089720 1.361499 2.115302 5 6 0 0.558103 -0.628932 1.379099 6 1 0 -0.123883 -1.141729 2.074201 7 6 0 1.221572 -1.330129 0.379131 8 1 0 1.096531 -2.420881 0.276602 9 6 0 2.451466 -0.746888 -0.226093 10 1 0 3.298518 -0.918521 0.494713 11 1 0 2.713577 -1.290844 -1.172328 12 6 0 2.308788 0.733435 -0.524620 13 1 0 2.056776 0.840519 -1.616169 14 1 0 3.282188 1.266305 -0.358741 15 1 0 0.150732 1.423818 -1.852361 16 6 0 -0.247299 0.725453 -1.108376 17 6 0 -0.200177 -0.679519 -1.140751 18 1 0 0.290848 -1.311773 -1.882012 19 6 0 -1.328155 -1.170157 -0.300905 20 8 0 -1.761539 -2.271573 0.000089 21 8 0 -2.002330 -0.064109 0.253193 22 6 0 -1.405664 1.106936 -0.253992 23 8 0 -1.919119 2.163733 0.077021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2651762 0.9351616 0.6929632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8518918617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000507 -0.006674 0.000003 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.438650405952E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.003224608 0.011344044 -0.002178774 2 1 0.000529245 -0.003360547 0.000798029 3 6 0.001378676 0.004557103 -0.001420492 4 1 0.000071948 -0.000770364 -0.000131403 5 6 -0.002521128 0.009028167 0.002089551 6 1 -0.000414894 0.000775090 -0.000750753 7 6 -0.004266612 0.006677822 -0.002427084 8 1 0.000282562 -0.001084378 -0.000827252 9 6 -0.000952448 -0.001406525 0.002065415 10 1 0.000328133 0.000163333 -0.000273037 11 1 -0.000534249 0.000178222 0.000148208 12 6 0.000963453 0.000108223 0.000304172 13 1 0.003826198 0.005435170 0.002251325 14 1 -0.001614045 0.001047132 -0.000554358 15 1 -0.001580207 -0.002528825 -0.000223295 16 6 0.000660085 -0.012261953 0.002902624 17 6 0.004894576 -0.004069834 -0.003538193 18 1 0.000525447 -0.000051898 -0.000713490 19 6 0.000312945 -0.003860208 0.002524176 20 8 -0.000549132 -0.001122146 0.000521048 21 8 0.000947296 -0.004080053 -0.000195407 22 6 0.000603309 -0.004254229 0.000389436 23 8 0.000333452 -0.000463347 -0.000760446 ------------------------------------------------------------------- Cartesian Forces: Max 0.012261953 RMS 0.003161861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015379905 RMS 0.002360462 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 --- -0.03735 0.00108 0.00578 0.01028 0.01058 Eigenvalues --- 0.01236 0.01328 0.01545 0.01742 0.01892 Eigenvalues --- 0.02061 0.02172 0.02512 0.02618 0.03262 Eigenvalues --- 0.03448 0.03574 0.03762 0.03776 0.03880 Eigenvalues --- 0.04367 0.04436 0.05060 0.05162 0.05803 Eigenvalues --- 0.06445 0.07490 0.07798 0.08567 0.09268 Eigenvalues --- 0.10626 0.10782 0.11035 0.11229 0.12570 Eigenvalues --- 0.13290 0.15612 0.16030 0.21138 0.27904 Eigenvalues --- 0.28353 0.29403 0.30939 0.31416 0.32048 Eigenvalues --- 0.32830 0.34097 0.34187 0.34671 0.35491 Eigenvalues --- 0.35961 0.36287 0.36895 0.37552 0.38611 Eigenvalues --- 0.39566 0.41537 0.46799 0.49926 0.54376 Eigenvalues --- 0.64354 1.17106 1.180661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D10 D75 D73 1 0.48023 0.46582 -0.16934 0.16630 -0.16455 D67 D30 D4 D87 D11 1 -0.16072 -0.15438 0.15293 -0.14027 -0.13918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00423 -0.00002 0.00693 -0.03735 2 R2 0.04739 -0.11711 0.00285 0.00108 3 R3 0.02201 -0.01690 0.00121 0.00578 4 R4 -0.31175 0.46582 0.00246 0.01028 5 R5 -0.00081 0.00149 -0.00166 0.01058 6 R6 -0.03340 0.11164 -0.00149 0.01236 7 R7 -0.00096 0.00122 -0.00209 0.01328 8 R8 0.04282 -0.11109 0.00425 0.01545 9 R9 0.00418 -0.00060 0.00155 0.01742 10 R10 0.00762 -0.01223 -0.00311 0.01892 11 R11 -0.23149 0.48023 -0.00237 0.02061 12 R12 -0.00152 0.00223 -0.00046 0.02172 13 R13 -0.00109 -0.00163 0.00260 0.02512 14 R14 -0.00167 0.00932 -0.00080 0.02618 15 R15 -0.00190 -0.00036 -0.00192 0.03262 16 R16 -0.00121 0.00299 -0.00072 0.03448 17 R17 0.33990 0.09352 0.00084 0.03574 18 R18 0.01407 -0.00609 -0.00044 0.03762 19 R19 0.05583 -0.12376 -0.00037 0.03776 20 R20 -0.00082 0.00196 0.00399 0.03880 21 R21 0.00619 -0.00175 0.00020 0.04367 22 R22 0.00090 -0.00025 0.00323 0.04436 23 R23 0.00203 -0.00233 -0.00186 0.05060 24 R24 -0.00100 0.00449 -0.00064 0.05162 25 R25 -0.00193 0.00546 -0.00147 0.05803 26 R26 0.00185 -0.00233 0.00032 0.06445 27 A1 -0.01600 0.02129 0.00379 0.07490 28 A2 0.00224 0.01373 -0.00138 0.07798 29 A3 -0.04936 0.00127 -0.00183 0.08567 30 A4 -0.04053 0.01478 0.00249 0.09268 31 A5 0.08365 -0.07091 0.00128 0.10626 32 A6 0.11210 -0.06780 0.00010 0.10782 33 A7 -0.00932 0.02372 0.00034 0.11035 34 A8 -0.01535 0.02151 0.00135 0.11229 35 A9 0.02078 -0.04065 0.00145 0.12570 36 A10 0.02456 -0.03957 0.00017 0.13290 37 A11 -0.02215 0.02154 0.00339 0.15612 38 A12 -0.00536 0.02317 0.00087 0.16030 39 A13 -0.01169 0.01650 -0.01342 0.21138 40 A14 -0.04004 0.02932 -0.01179 0.27904 41 A15 0.06761 -0.07294 0.00893 0.28353 42 A16 -0.00151 0.00983 0.00170 0.29403 43 A17 0.02143 -0.02744 0.00486 0.30939 44 A18 0.05047 -0.04585 -0.00164 0.31416 45 A19 0.00155 -0.01235 0.00023 0.32048 46 A20 0.00578 0.00200 0.00372 0.32830 47 A21 -0.01834 0.01752 -0.00243 0.34097 48 A22 0.00152 0.00249 -0.00823 0.34187 49 A23 0.00707 -0.02149 0.00028 0.34671 50 A24 0.00344 0.01058 -0.00316 0.35491 51 A25 -0.00685 0.01804 0.00518 0.35961 52 A26 0.01449 0.03796 0.00167 0.36287 53 A27 -0.00542 -0.03679 0.00295 0.36895 54 A28 -0.01613 -0.00584 0.00098 0.37552 55 A29 0.00822 -0.02218 -0.00012 0.38611 56 A30 0.00656 0.01058 0.00632 0.39566 57 A31 -0.12075 0.04201 0.00048 0.41537 58 A32 -0.02718 0.00063 0.00526 0.46799 59 A33 0.05622 -0.06133 0.00736 0.49926 60 A34 -0.03199 0.01299 -0.00269 0.54376 61 A35 0.14528 -0.09863 0.00665 0.64354 62 A36 -0.03038 0.03922 0.00009 1.17106 63 A37 -0.03368 0.00454 0.00225 1.18066 64 A38 -0.00610 0.01715 0.000001000.00000 65 A39 0.03827 -0.02950 0.000001000.00000 66 A40 0.02145 -0.03499 0.000001000.00000 67 A41 0.10515 -0.10774 0.000001000.00000 68 A42 -0.03564 0.02486 0.000001000.00000 69 A43 -0.01225 0.02619 0.000001000.00000 70 A44 -0.00860 0.00896 0.000001000.00000 71 A45 -0.00280 0.01029 0.000001000.00000 72 A46 0.00759 -0.01737 0.000001000.00000 73 A47 -0.00478 0.00718 0.000001000.00000 74 A48 0.00565 -0.00932 0.000001000.00000 75 A49 0.00474 -0.01314 0.000001000.00000 76 A50 -0.00162 0.00704 0.000001000.00000 77 A51 -0.00313 0.00608 0.000001000.00000 78 D1 0.00546 -0.03437 0.000001000.00000 79 D2 -0.01899 -0.00717 0.000001000.00000 80 D3 -0.16534 0.12573 0.000001000.00000 81 D4 -0.18978 0.15293 0.000001000.00000 82 D5 0.01621 0.00221 0.000001000.00000 83 D6 -0.00823 0.02941 0.000001000.00000 84 D7 0.04396 -0.01359 0.000001000.00000 85 D8 0.02926 0.01656 0.000001000.00000 86 D9 0.04221 0.03015 0.000001000.00000 87 D10 0.21169 -0.16934 0.000001000.00000 88 D11 0.19699 -0.13918 0.000001000.00000 89 D12 0.20994 -0.12560 0.000001000.00000 90 D13 0.04478 -0.04382 0.000001000.00000 91 D14 0.03009 -0.01366 0.000001000.00000 92 D15 0.04304 -0.00008 0.000001000.00000 93 D16 0.01298 -0.03854 0.000001000.00000 94 D17 -0.00497 -0.01783 0.000001000.00000 95 D18 0.03590 -0.03348 0.000001000.00000 96 D19 0.01278 -0.03946 0.000001000.00000 97 D20 -0.00516 -0.01875 0.000001000.00000 98 D21 0.03570 -0.03440 0.000001000.00000 99 D22 -0.01474 -0.03360 0.000001000.00000 100 D23 -0.03269 -0.01289 0.000001000.00000 101 D24 0.00817 -0.02854 0.000001000.00000 102 D25 0.00936 -0.01862 0.000001000.00000 103 D26 -0.01328 0.02184 0.000001000.00000 104 D27 -0.01791 0.01475 0.000001000.00000 105 D28 -0.04055 0.05521 0.000001000.00000 106 D29 0.01820 0.01101 0.000001000.00000 107 D30 0.17477 -0.15438 0.000001000.00000 108 D31 0.08318 -0.06352 0.000001000.00000 109 D32 -0.00189 0.04607 0.000001000.00000 110 D33 0.15468 -0.11932 0.000001000.00000 111 D34 0.06309 -0.02847 0.000001000.00000 112 D35 -0.13866 0.10276 0.000001000.00000 113 D36 -0.13289 0.09981 0.000001000.00000 114 D37 -0.13706 0.12711 0.000001000.00000 115 D38 0.01279 -0.05660 0.000001000.00000 116 D39 0.01856 -0.05955 0.000001000.00000 117 D40 0.01439 -0.03225 0.000001000.00000 118 D41 -0.03892 -0.00277 0.000001000.00000 119 D42 -0.03314 -0.00572 0.000001000.00000 120 D43 -0.03732 0.02158 0.000001000.00000 121 D44 -0.02855 -0.00265 0.000001000.00000 122 D45 -0.04760 0.00140 0.000001000.00000 123 D46 -0.05497 0.00901 0.000001000.00000 124 D47 -0.02318 -0.00509 0.000001000.00000 125 D48 -0.04223 -0.00104 0.000001000.00000 126 D49 -0.04961 0.00657 0.000001000.00000 127 D50 -0.00663 -0.01326 0.000001000.00000 128 D51 -0.02568 -0.00921 0.000001000.00000 129 D52 -0.03305 -0.00160 0.000001000.00000 130 D53 -0.05333 0.03720 0.000001000.00000 131 D54 -0.05620 -0.01755 0.000001000.00000 132 D55 -0.05919 -0.01471 0.000001000.00000 133 D56 -0.04798 0.05615 0.000001000.00000 134 D57 -0.05086 0.00140 0.000001000.00000 135 D58 -0.05384 0.00424 0.000001000.00000 136 D59 -0.05597 0.05934 0.000001000.00000 137 D60 -0.05885 0.00458 0.000001000.00000 138 D61 -0.06183 0.00742 0.000001000.00000 139 D62 0.02275 -0.02772 0.000001000.00000 140 D63 0.01329 0.01345 0.000001000.00000 141 D64 0.01796 -0.01002 0.000001000.00000 142 D65 0.06702 -0.08971 0.000001000.00000 143 D66 -0.00866 0.01213 0.000001000.00000 144 D67 0.18792 -0.16072 0.000001000.00000 145 D68 0.02226 0.00716 0.000001000.00000 146 D69 -0.02179 0.06778 0.000001000.00000 147 D70 0.14680 -0.11238 0.000001000.00000 148 D71 0.05556 -0.04501 0.000001000.00000 149 D72 0.01151 0.01562 0.000001000.00000 150 D73 0.18010 -0.16455 0.000001000.00000 151 D74 -0.12543 0.10568 0.000001000.00000 152 D75 -0.16948 0.16630 0.000001000.00000 153 D76 -0.00088 -0.01386 0.000001000.00000 154 D77 -0.01327 -0.00191 0.000001000.00000 155 D78 -0.01058 0.00526 0.000001000.00000 156 D79 -0.16163 0.12787 0.000001000.00000 157 D80 -0.15894 0.13504 0.000001000.00000 158 D81 0.00395 -0.02020 0.000001000.00000 159 D82 0.00665 -0.01303 0.000001000.00000 160 D83 0.06857 -0.03111 0.000001000.00000 161 D84 0.07024 -0.01922 0.000001000.00000 162 D85 -0.00414 0.03176 0.000001000.00000 163 D86 -0.00247 0.04365 0.000001000.00000 164 D87 0.16010 -0.14027 0.000001000.00000 165 D88 0.16177 -0.12838 0.000001000.00000 166 D89 0.00537 -0.05713 0.000001000.00000 167 D90 0.00668 -0.04766 0.000001000.00000 168 D91 -0.00585 0.04835 0.000001000.00000 169 D92 -0.00798 0.04269 0.000001000.00000 RFO step: Lambda0=1.242687040D-03 Lambda=-7.22810271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04063208 RMS(Int)= 0.00143379 Iteration 2 RMS(Cart)= 0.00125222 RMS(Int)= 0.00067542 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00067542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08403 -0.00004 0.00000 -0.00027 -0.00027 2.08375 R2 2.62658 -0.00013 0.00000 0.01160 0.01202 2.63860 R3 2.82189 0.00009 0.00000 0.00164 0.00160 2.82349 R4 4.04735 0.01538 0.00000 -0.03265 -0.03170 4.01565 R5 2.08073 0.00022 0.00000 -0.00039 -0.00039 2.08034 R6 2.64986 0.00142 0.00000 -0.00825 -0.00778 2.64207 R7 2.07976 0.00043 0.00000 -0.00010 -0.00010 2.07965 R8 2.62652 -0.00133 0.00000 0.00220 0.00225 2.62877 R9 2.08375 -0.00039 0.00000 -0.00244 -0.00244 2.08131 R10 2.81506 0.00092 0.00000 -0.00001 -0.00017 2.81489 R11 4.12060 0.01489 0.00000 0.00237 0.00139 4.12199 R12 2.12669 0.00007 0.00000 0.00174 0.00174 2.12843 R13 2.12117 0.00010 0.00000 -0.00227 -0.00227 2.11890 R14 2.86643 0.00021 0.00000 0.01006 0.01039 2.87682 R15 2.12664 0.00073 0.00000 0.00236 0.00300 2.12964 R16 2.12035 0.00022 0.00000 0.00193 0.00193 2.12228 R17 3.79314 0.00382 0.00000 0.19792 0.19816 3.99130 R18 2.06979 -0.00051 0.00000 -0.00592 -0.00738 2.06242 R19 2.65721 -0.00056 0.00000 0.00026 -0.00014 2.65707 R20 2.81392 0.00313 0.00000 0.00669 0.00667 2.82059 R21 2.06172 -0.00077 0.00000 -0.00106 -0.00106 2.06067 R22 2.81461 0.00180 0.00000 -0.00526 -0.00505 2.80957 R23 2.30789 0.00093 0.00000 -0.00015 -0.00015 2.30775 R24 2.66236 0.00059 0.00000 0.00247 0.00227 2.66463 R25 2.66216 -0.00006 0.00000 -0.00204 -0.00238 2.65978 R26 2.30672 0.00088 0.00000 -0.00041 -0.00041 2.30632 A1 2.08259 0.00022 0.00000 0.00132 0.00156 2.08415 A2 2.01382 -0.00064 0.00000 0.00731 0.00852 2.02233 A3 1.81788 -0.00224 0.00000 -0.07681 -0.07648 1.74140 A4 2.13009 -0.00003 0.00000 -0.01033 -0.01182 2.11827 A5 1.63352 0.00392 0.00000 0.02510 0.02526 1.65878 A6 1.57976 -0.00062 0.00000 0.05360 0.05347 1.63324 A7 2.10199 0.00030 0.00000 -0.00163 -0.00159 2.10039 A8 2.07439 -0.00025 0.00000 -0.00629 -0.00658 2.06781 A9 2.09460 -0.00009 0.00000 0.00447 0.00453 2.09913 A10 2.10213 -0.00061 0.00000 -0.00087 -0.00063 2.10150 A11 2.05910 0.00003 0.00000 -0.00003 -0.00082 2.05828 A12 2.11196 0.00039 0.00000 -0.00292 -0.00273 2.10923 A13 2.10808 0.00040 0.00000 -0.00729 -0.00693 2.10115 A14 2.08161 -0.00125 0.00000 -0.00885 -0.00934 2.07227 A15 1.61051 0.00401 0.00000 0.02042 0.02090 1.63141 A16 2.02989 0.00017 0.00000 0.01240 0.01257 2.04246 A17 1.72784 -0.00085 0.00000 -0.01492 -0.01522 1.71262 A18 1.70955 -0.00149 0.00000 0.00337 0.00310 1.71265 A19 1.87705 -0.00084 0.00000 -0.00880 -0.00864 1.86841 A20 1.92362 0.00034 0.00000 0.00814 0.00791 1.93153 A21 1.96535 0.00076 0.00000 0.00317 0.00294 1.96829 A22 1.86530 0.00010 0.00000 0.00122 0.00128 1.86658 A23 1.92377 -0.00027 0.00000 -0.01490 -0.01537 1.90840 A24 1.90603 -0.00013 0.00000 0.01067 0.01111 1.91714 A25 1.97707 -0.00085 0.00000 -0.00141 -0.00307 1.97400 A26 1.89595 0.00063 0.00000 0.00137 0.00025 1.89620 A27 1.90765 0.00002 0.00000 -0.00389 -0.00263 1.90502 A28 1.88054 0.00074 0.00000 0.02223 0.02476 1.90531 A29 1.93133 0.00023 0.00000 -0.01646 -0.01706 1.91427 A30 1.86761 -0.00076 0.00000 -0.00112 -0.00174 1.86587 A31 1.93310 0.00174 0.00000 -0.05115 -0.05223 1.88088 A32 1.65075 0.00211 0.00000 0.03520 0.03364 1.68438 A33 1.55861 -0.00150 0.00000 0.01380 0.01344 1.57204 A34 1.88075 -0.00206 0.00000 -0.02170 -0.02182 1.85894 A35 1.65888 0.00576 0.00000 0.05489 0.05526 1.71414 A36 2.22593 0.00073 0.00000 -0.01603 -0.01678 2.20915 A37 2.10492 -0.00079 0.00000 0.00300 0.00234 2.10726 A38 1.87052 -0.00062 0.00000 -0.00489 -0.00459 1.86593 A39 1.87961 -0.00016 0.00000 0.01853 0.01833 1.89794 A40 1.57801 -0.00266 0.00000 -0.00390 -0.00380 1.57421 A41 1.57327 0.00630 0.00000 0.03792 0.03785 1.61111 A42 2.22655 0.00067 0.00000 -0.01513 -0.01535 2.21119 A43 1.86584 -0.00008 0.00000 0.00486 0.00436 1.87020 A44 2.13300 -0.00162 0.00000 -0.00723 -0.00784 2.12516 A45 2.35293 -0.00051 0.00000 0.00134 0.00116 2.35409 A46 1.90239 0.00086 0.00000 -0.00047 -0.00014 1.90225 A47 2.02781 -0.00034 0.00000 -0.00078 -0.00097 2.02685 A48 1.88423 -0.00091 0.00000 0.00018 -0.00011 1.88412 A49 1.89979 0.00080 0.00000 0.00149 0.00147 1.90126 A50 2.35267 -0.00007 0.00000 -0.00122 -0.00122 2.35144 A51 2.03072 -0.00074 0.00000 -0.00025 -0.00025 2.03047 D1 0.04606 0.00024 0.00000 -0.02931 -0.02915 0.01691 D2 3.02045 0.00001 0.00000 -0.05225 -0.05178 2.96867 D3 2.81583 -0.00132 0.00000 -0.03308 -0.03274 2.78309 D4 -0.49297 -0.00155 0.00000 -0.05603 -0.05536 -0.54833 D5 -1.84662 0.00042 0.00000 0.04519 0.04481 -1.80181 D6 1.12776 0.00018 0.00000 0.02224 0.02219 1.14995 D7 2.99054 0.00125 0.00000 0.10061 0.10010 3.09065 D8 -1.20377 0.00208 0.00000 0.12865 0.12960 -1.07417 D9 0.82829 0.00154 0.00000 0.12594 0.12622 0.95451 D10 0.20717 0.00258 0.00000 0.10525 0.10476 0.31193 D11 2.29604 0.00342 0.00000 0.13330 0.13426 2.43030 D12 -1.95508 0.00288 0.00000 0.13058 0.13088 -1.82420 D13 -1.44328 -0.00166 0.00000 0.04252 0.04271 -1.40057 D14 0.64559 -0.00082 0.00000 0.07056 0.07221 0.71781 D15 2.67766 -0.00136 0.00000 0.06784 0.06883 2.74649 D16 0.80991 0.00053 0.00000 0.02497 0.02546 0.83537 D17 3.06987 0.00020 0.00000 0.00788 0.00742 3.07729 D18 -1.29611 0.00124 0.00000 0.01854 0.01783 -1.27828 D19 2.92981 0.00156 0.00000 0.01724 0.01792 2.94772 D20 -1.09342 0.00122 0.00000 0.00016 -0.00012 -1.09354 D21 0.82379 0.00227 0.00000 0.01081 0.01029 0.83408 D22 -1.22137 0.00168 0.00000 0.01241 0.01422 -1.20714 D23 1.03859 0.00135 0.00000 -0.00468 -0.00382 1.03478 D24 2.95580 0.00239 0.00000 0.00598 0.00660 2.96240 D25 -2.86860 -0.00015 0.00000 -0.00058 -0.00081 -2.86940 D26 0.12305 -0.00149 0.00000 -0.02930 -0.02944 0.09361 D27 0.10651 -0.00034 0.00000 -0.02402 -0.02401 0.08250 D28 3.09816 -0.00169 0.00000 -0.05274 -0.05264 3.04552 D29 -3.01641 0.00070 0.00000 0.04938 0.04933 -2.96708 D30 0.51448 0.00266 0.00000 0.05763 0.05719 0.57168 D31 -1.23826 0.00225 0.00000 0.04322 0.04308 -1.19518 D32 -0.02564 -0.00074 0.00000 0.02068 0.02075 -0.00489 D33 -2.77794 0.00122 0.00000 0.02893 0.02862 -2.74932 D34 1.75250 0.00080 0.00000 0.01452 0.01451 1.76701 D35 1.36254 -0.00220 0.00000 -0.02561 -0.02536 1.33718 D36 -2.89331 -0.00237 0.00000 -0.02479 -0.02455 -2.91786 D37 -0.76026 -0.00176 0.00000 -0.00293 -0.00220 -0.76246 D38 -1.40679 -0.00039 0.00000 -0.01367 -0.01370 -1.42049 D39 0.62055 -0.00057 0.00000 -0.01285 -0.01289 0.60766 D40 2.75360 0.00004 0.00000 0.00901 0.00947 2.76306 D41 3.05788 0.00135 0.00000 -0.00172 -0.00128 3.05660 D42 -1.19797 0.00117 0.00000 -0.00090 -0.00047 -1.19843 D43 0.93508 0.00178 0.00000 0.02096 0.02189 0.95697 D44 0.95647 -0.00115 0.00000 -0.00905 -0.00902 0.94745 D45 -3.05836 -0.00159 0.00000 -0.02199 -0.02226 -3.08062 D46 -0.92532 -0.00317 0.00000 -0.02887 -0.02947 -0.95479 D47 3.07985 -0.00001 0.00000 -0.01436 -0.01407 3.06578 D48 -0.93498 -0.00045 0.00000 -0.02730 -0.02732 -0.96230 D49 1.19805 -0.00203 0.00000 -0.03417 -0.03452 1.16353 D50 -1.13743 -0.00043 0.00000 -0.00423 -0.00393 -1.14136 D51 1.13092 -0.00087 0.00000 -0.01717 -0.01717 1.11375 D52 -3.01923 -0.00245 0.00000 -0.02405 -0.02438 -3.04360 D53 0.37930 -0.00076 0.00000 -0.07201 -0.07225 0.30705 D54 -1.71836 -0.00154 0.00000 -0.08806 -0.08782 -1.80617 D55 2.52855 -0.00119 0.00000 -0.09065 -0.09054 2.43801 D56 -1.71675 -0.00001 0.00000 -0.05259 -0.05272 -1.76947 D57 2.46878 -0.00079 0.00000 -0.06863 -0.06829 2.40049 D58 0.43250 -0.00044 0.00000 -0.07122 -0.07101 0.36149 D59 2.52224 0.00009 0.00000 -0.05174 -0.05183 2.47042 D60 0.42458 -0.00068 0.00000 -0.06779 -0.06739 0.35719 D61 -1.61170 -0.00033 0.00000 -0.07038 -0.07011 -1.68181 D62 -0.24796 -0.00134 0.00000 -0.08082 -0.07767 -0.32563 D63 1.90015 -0.00153 0.00000 -0.06813 -0.06582 1.83433 D64 -2.30561 -0.00128 0.00000 -0.07635 -0.07376 -2.37937 D65 -0.77418 -0.00029 0.00000 0.11396 0.11378 -0.66040 D66 -1.08634 0.00149 0.00000 -0.03058 -0.03233 -1.11867 D67 2.53514 0.00358 0.00000 0.02003 0.01819 2.55333 D68 0.09349 -0.00042 0.00000 0.00108 0.00095 0.09444 D69 -1.73513 0.00301 0.00000 -0.00182 -0.00151 -1.73664 D70 1.76412 0.00645 0.00000 0.05085 0.05097 1.81509 D71 1.89630 -0.00386 0.00000 -0.00710 -0.00767 1.88863 D72 0.06768 -0.00044 0.00000 -0.01000 -0.01013 0.05755 D73 -2.71626 0.00301 0.00000 0.04267 0.04235 -2.67391 D74 -1.67424 -0.00583 0.00000 -0.05007 -0.05050 -1.72474 D75 2.78032 -0.00240 0.00000 -0.05298 -0.05296 2.72737 D76 -0.00361 0.00104 0.00000 -0.00030 -0.00048 -0.00409 D77 -1.88692 -0.00105 0.00000 -0.00594 -0.00596 -1.89287 D78 1.25850 0.00064 0.00000 -0.01510 -0.01513 1.24337 D79 2.78745 -0.00265 0.00000 -0.05506 -0.05534 2.73211 D80 -0.35033 -0.00095 0.00000 -0.06422 -0.06451 -0.41483 D81 0.03909 -0.00129 0.00000 -0.01023 -0.01002 0.02906 D82 -3.09869 0.00040 0.00000 -0.01940 -0.01920 -3.11788 D83 -1.26844 0.00000 0.00000 0.03137 0.03162 -1.23683 D84 1.86183 0.00139 0.00000 0.04300 0.04338 1.90521 D85 3.11990 -0.00185 0.00000 -0.00080 -0.00087 3.11903 D86 -0.03301 -0.00046 0.00000 0.01084 0.01090 -0.02211 D87 0.31244 0.00081 0.00000 0.05059 0.05053 0.36297 D88 -2.84047 0.00221 0.00000 0.06222 0.06230 -2.77818 D89 0.05755 -0.00038 0.00000 -0.01726 -0.01719 0.04036 D90 -3.09299 0.00072 0.00000 -0.00805 -0.00789 -3.10088 D91 -0.05970 0.00104 0.00000 0.01699 0.01683 -0.04287 D92 3.07887 -0.00030 0.00000 0.02424 0.02410 3.10297 Item Value Threshold Converged? Maximum Force 0.015380 0.000450 NO RMS Force 0.002360 0.000300 NO Maximum Displacement 0.198506 0.001800 NO RMS Displacement 0.040646 0.001200 NO Predicted change in Energy=-3.944271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343819 1.063393 1.225943 2 1 0 2.335997 1.041504 0.745322 3 6 0 0.197435 0.941675 0.438161 4 1 0 0.282842 0.808904 -0.651329 5 6 0 -1.033521 0.760545 1.075887 6 1 0 -1.908458 0.409057 0.508392 7 6 0 -1.063402 0.825362 2.465139 8 1 0 -1.968974 0.528669 3.017362 9 6 0 -0.117128 1.742402 3.159718 10 1 0 -0.522933 2.786500 3.042380 11 1 0 -0.089591 1.524090 4.259188 12 6 0 1.291363 1.681329 2.585288 13 1 0 1.948082 1.082970 3.278630 14 1 0 1.725144 2.716089 2.536575 15 1 0 2.268099 -0.807089 2.391917 16 6 0 1.264141 -0.921866 1.979588 17 6 0 0.065932 -1.024910 2.708073 18 1 0 -0.046500 -0.955804 3.790515 19 6 0 -0.892947 -1.790989 1.868953 20 8 0 -2.041725 -2.180399 2.010432 21 8 0 -0.274960 -2.112061 0.642871 22 6 0 1.047754 -1.632809 0.685151 23 8 0 1.740187 -1.867479 -0.292072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102675 0.000000 3 C 1.396285 2.162813 0.000000 4 H 2.171310 2.494029 1.100868 0.000000 5 C 2.401245 3.397332 1.398126 2.172194 0.000000 6 H 3.394163 4.297851 2.173339 2.511300 1.100505 7 C 2.717899 3.815809 2.389954 3.394851 1.391084 8 H 3.803907 4.894685 3.393550 4.313757 2.167525 9 C 2.516923 3.512603 2.854292 3.944042 2.479147 10 H 3.123028 4.061400 3.271738 4.266573 2.869196 11 H 3.386367 4.296932 3.875802 4.976281 3.406965 12 C 1.494126 2.210455 2.520698 3.500561 2.920824 13 H 2.139869 2.563171 3.339610 4.276998 3.721020 14 H 2.143494 2.527046 3.144166 3.985012 3.683476 15 H 2.390082 2.476526 3.341106 3.976685 3.884599 16 C 2.124990 2.554821 2.643226 3.298520 2.987713 17 C 2.861942 3.643576 3.006202 3.833472 2.657193 18 H 3.547840 4.351865 3.859819 4.790891 3.359950 19 C 3.682944 4.439779 3.271628 3.807065 2.675638 20 O 4.753895 5.580826 4.151291 4.628662 3.246383 21 O 3.611638 4.095432 3.096832 3.243167 3.002463 22 C 2.765794 2.969031 2.722501 2.886733 3.195704 23 O 3.324378 3.145371 3.287045 3.068541 4.058482 6 7 8 9 10 6 H 0.000000 7 C 2.171702 0.000000 8 H 2.512548 1.101380 0.000000 9 C 3.466439 1.489576 2.218726 0.000000 10 H 3.740723 2.114563 2.681317 1.126316 0.000000 11 H 4.315095 2.157578 2.462738 1.121274 1.806125 12 C 4.021321 2.508392 3.484983 1.522348 2.173018 13 H 4.795965 3.130042 3.964699 2.171193 3.010605 14 H 4.758045 3.369857 4.320008 2.174934 2.305352 15 H 4.740286 3.710682 4.486448 3.574735 4.596395 16 C 3.741812 2.950597 3.692432 3.224737 4.251487 17 C 3.285281 2.181266 2.578781 2.809894 3.871094 18 H 4.012737 2.441979 2.548986 2.771860 3.845976 19 C 2.778955 2.688826 2.803122 3.840940 4.739963 20 O 2.996525 3.193506 2.891064 4.518108 5.295445 21 O 3.007065 3.545527 3.934634 4.606117 5.460315 22 C 3.597172 3.697018 4.383132 4.344247 5.249179 23 O 4.374468 4.765891 5.518311 5.328763 6.156282 11 12 13 14 15 11 H 0.000000 12 C 2.175707 0.000000 13 H 2.303951 1.126959 0.000000 14 H 2.771556 1.123062 1.807602 0.000000 15 H 3.805233 2.680229 2.112107 3.567704 0.000000 16 C 3.607196 2.672870 2.484884 3.709107 1.091385 17 C 2.987900 2.973294 2.882911 4.096030 2.235383 18 H 2.524160 3.193261 2.897754 4.265429 2.708424 19 C 4.165136 4.164292 4.279985 5.254890 3.351680 20 O 4.752997 5.133505 5.308151 6.200139 4.539394 21 O 5.131638 4.540502 4.700783 5.558558 3.351009 22 C 4.902378 3.827973 3.861629 4.774887 2.254797 23 O 5.963623 4.590717 4.636624 5.386146 2.933755 16 17 18 19 20 16 C 0.000000 17 C 1.406062 0.000000 18 H 2.235707 1.090457 0.000000 19 C 2.328227 1.486758 2.259736 0.000000 20 O 3.537458 2.502815 2.940961 1.221208 0.000000 21 O 2.360553 2.358637 3.361069 1.410061 2.235252 22 C 1.492593 2.329320 3.361401 2.278756 3.406039 23 O 2.506242 3.537503 4.548728 3.407239 4.438728 21 22 23 21 O 0.000000 22 C 1.407495 0.000000 23 O 2.234895 1.220450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.229042 1.401845 0.258006 2 1 0 1.113217 2.492859 0.147708 3 6 0 0.692328 0.765123 1.378781 4 1 0 0.144351 1.343994 2.138082 5 6 0 0.662704 -0.632511 1.401088 6 1 0 0.030823 -1.164719 2.128131 7 6 0 1.273858 -1.314002 0.353626 8 1 0 1.136252 -2.400890 0.240592 9 6 0 2.478980 -0.714387 -0.284322 10 1 0 3.344608 -0.890138 0.414525 11 1 0 2.721834 -1.240572 -1.244221 12 6 0 2.330292 0.779439 -0.537149 13 1 0 2.125410 0.950797 -1.631999 14 1 0 3.296160 1.301130 -0.300069 15 1 0 0.079196 1.432399 -1.837086 16 6 0 -0.287411 0.741354 -1.076049 17 6 0 -0.206423 -0.661969 -1.109774 18 1 0 0.278082 -1.268438 -1.875638 19 6 0 -1.332888 -1.185984 -0.293114 20 8 0 -1.742657 -2.299486 -0.004060 21 8 0 -2.055492 -0.099995 0.242371 22 6 0 -1.473566 1.087778 -0.238876 23 8 0 -2.010780 2.129914 0.100023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671058 0.9052353 0.6767121 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6168740950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.004104 -0.006768 -0.009007 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480535886324E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.002566846 0.004604916 -0.001440663 2 1 0.000194168 -0.000351682 0.000229156 3 6 0.002403438 0.002129602 0.000149011 4 1 -0.000023267 0.000006124 -0.000083771 5 6 -0.000263747 0.003345988 -0.001805277 6 1 -0.000534391 0.001048643 -0.000640357 7 6 -0.000741941 0.002242987 0.000863237 8 1 -0.000177822 -0.000280673 0.000304917 9 6 0.001335385 -0.001446276 0.000369992 10 1 0.000200419 0.000128005 0.000578214 11 1 0.000058936 -0.000550757 -0.000141218 12 6 -0.000161148 -0.002207162 0.000264076 13 1 0.000398776 0.003895370 0.000385205 14 1 -0.000715573 0.000203103 -0.000752469 15 1 0.001272908 -0.001277432 0.000449064 16 6 0.000286157 -0.004013903 -0.002035585 17 6 -0.001852398 -0.000971879 0.000634059 18 1 -0.000086138 0.000381025 0.000397189 19 6 0.000023020 -0.003338946 0.001141629 20 8 -0.000359221 -0.000396302 0.000091101 21 8 0.000245920 -0.002245249 0.000362993 22 6 0.000551840 -0.000467533 0.001016280 23 8 0.000511525 -0.000437969 -0.000336785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604916 RMS 0.001417049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007194477 RMS 0.001207233 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 --- -0.03616 0.00240 0.00567 0.01029 0.01133 Eigenvalues --- 0.01253 0.01403 0.01442 0.01729 0.01917 Eigenvalues --- 0.02041 0.02200 0.02474 0.02621 0.03279 Eigenvalues --- 0.03447 0.03578 0.03762 0.03776 0.03858 Eigenvalues --- 0.04367 0.04489 0.05068 0.05163 0.05800 Eigenvalues --- 0.06454 0.07468 0.07795 0.08561 0.09264 Eigenvalues --- 0.10608 0.10746 0.11003 0.11218 0.12592 Eigenvalues --- 0.13273 0.15590 0.16035 0.20965 0.27786 Eigenvalues --- 0.28309 0.29420 0.30920 0.31416 0.32048 Eigenvalues --- 0.32835 0.34093 0.34133 0.34677 0.35489 Eigenvalues --- 0.35943 0.36286 0.36897 0.37552 0.38636 Eigenvalues --- 0.39510 0.41543 0.46799 0.49869 0.54345 Eigenvalues --- 0.64310 1.17106 1.180621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D10 1 0.49208 0.44842 -0.16780 0.16698 -0.16077 D67 D30 D4 D87 D37 1 -0.16036 -0.15626 0.14709 -0.14030 0.13187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00469 -0.00038 0.00113 -0.03616 2 R2 0.04966 -0.11561 -0.00256 0.00240 3 R3 0.02469 -0.01776 0.00118 0.00567 4 R4 -0.30213 0.44842 0.00139 0.01029 5 R5 -0.00132 0.00134 0.00028 0.01133 6 R6 -0.03228 0.10903 -0.00043 0.01253 7 R7 -0.00137 0.00113 -0.00013 0.01403 8 R8 0.04360 -0.11384 0.00290 0.01442 9 R9 0.00450 -0.00114 0.00067 0.01729 10 R10 0.00939 -0.01281 0.00117 0.01917 11 R11 -0.24343 0.49208 -0.00095 0.02041 12 R12 -0.00161 0.00238 -0.00002 0.02200 13 R13 -0.00132 -0.00187 0.00144 0.02474 14 R14 0.00111 0.01223 -0.00002 0.02621 15 R15 -0.00123 -0.00009 -0.00031 0.03279 16 R16 -0.00106 0.00306 0.00091 0.03447 17 R17 0.32498 0.10526 0.00009 0.03578 18 R18 0.01003 -0.00772 -0.00005 0.03762 19 R19 0.05569 -0.12779 -0.00008 0.03776 20 R20 0.00127 0.00474 0.00112 0.03858 21 R21 0.00749 -0.00246 0.00032 0.04367 22 R22 0.00242 -0.00272 -0.00020 0.04489 23 R23 0.00149 -0.00236 -0.00033 0.05068 24 R24 -0.00099 0.00684 -0.00018 0.05163 25 R25 -0.00251 0.00659 -0.00092 0.05800 26 R26 0.00138 -0.00260 0.00127 0.06454 27 A1 -0.01274 0.01855 0.00114 0.07468 28 A2 0.00613 0.01337 -0.00042 0.07795 29 A3 -0.04156 -0.00669 -0.00048 0.08561 30 A4 -0.04799 0.02025 0.00018 0.09264 31 A5 0.07963 -0.07227 0.00111 0.10608 32 A6 0.10904 -0.06339 -0.00015 0.10746 33 A7 -0.00834 0.02312 -0.00014 0.11003 34 A8 -0.01595 0.02215 0.00058 0.11218 35 A9 0.02177 -0.04082 0.00009 0.12592 36 A10 0.02484 -0.04129 -0.00018 0.13273 37 A11 -0.02216 0.02555 0.00134 0.15590 38 A12 -0.00472 0.02154 -0.00019 0.16035 39 A13 -0.01210 0.01368 -0.00484 0.20965 40 A14 -0.04207 0.03415 -0.00553 0.27786 41 A15 0.06805 -0.07910 0.00481 0.28309 42 A16 -0.00063 0.01252 0.00176 0.29420 43 A17 0.02359 -0.02763 0.00276 0.30920 44 A18 0.04856 -0.04809 -0.00044 0.31416 45 A19 0.00068 -0.01330 0.00012 0.32048 46 A20 0.00519 0.00206 0.00165 0.32835 47 A21 -0.01586 0.01854 -0.00230 0.34093 48 A22 0.00208 0.00317 -0.00324 0.34133 49 A23 0.00389 -0.02241 0.00059 0.34677 50 A24 0.00484 0.01005 -0.00147 0.35489 51 A25 -0.01047 0.02170 0.00248 0.35943 52 A26 0.01382 0.03051 0.00084 0.36286 53 A27 -0.00351 -0.03716 0.00048 0.36897 54 A28 -0.00689 -0.00123 0.00083 0.37552 55 A29 0.00436 -0.02648 0.00090 0.38636 56 A30 0.00355 0.01292 0.00588 0.39510 57 A31 -0.11435 0.03766 -0.00041 0.41543 58 A32 -0.02041 0.00477 -0.00049 0.46799 59 A33 0.06048 -0.05811 0.00524 0.49869 60 A34 -0.02695 0.01592 -0.00214 0.54345 61 A35 0.13649 -0.10378 0.00498 0.64310 62 A36 -0.03602 0.03651 0.00010 1.17106 63 A37 -0.03669 0.01531 0.00142 1.18062 64 A38 -0.00608 0.01574 0.000001000.00000 65 A39 0.03377 -0.02857 0.000001000.00000 66 A40 0.03152 -0.03444 0.000001000.00000 67 A41 0.10443 -0.11510 0.000001000.00000 68 A42 -0.04109 0.02555 0.000001000.00000 69 A43 -0.01260 0.03061 0.000001000.00000 70 A44 -0.01392 0.01509 0.000001000.00000 71 A45 -0.00360 0.01222 0.000001000.00000 72 A46 0.00790 -0.02053 0.000001000.00000 73 A47 -0.00430 0.00831 0.000001000.00000 74 A48 0.00598 -0.00845 0.000001000.00000 75 A49 0.00483 -0.01486 0.000001000.00000 76 A50 -0.00229 0.00733 0.000001000.00000 77 A51 -0.00253 0.00754 0.000001000.00000 78 D1 -0.00007 -0.03873 0.000001000.00000 79 D2 -0.01260 -0.01689 0.000001000.00000 80 D3 -0.16731 0.12525 0.000001000.00000 81 D4 -0.17984 0.14709 0.000001000.00000 82 D5 0.00352 0.00841 0.000001000.00000 83 D6 -0.00902 0.03025 0.000001000.00000 84 D7 0.04710 -0.00128 0.000001000.00000 85 D8 0.04124 0.03291 0.000001000.00000 86 D9 0.05119 0.04486 0.000001000.00000 87 D10 0.21208 -0.16077 0.000001000.00000 88 D11 0.20622 -0.12659 0.000001000.00000 89 D12 0.21617 -0.11464 0.000001000.00000 90 D13 0.05714 -0.03888 0.000001000.00000 91 D14 0.05128 -0.00470 0.000001000.00000 92 D15 0.06124 0.00725 0.000001000.00000 93 D16 0.02329 -0.03669 0.000001000.00000 94 D17 0.00132 -0.01593 0.000001000.00000 95 D18 0.03817 -0.03319 0.000001000.00000 96 D19 0.02174 -0.03722 0.000001000.00000 97 D20 -0.00022 -0.01646 0.000001000.00000 98 D21 0.03662 -0.03373 0.000001000.00000 99 D22 -0.00100 -0.03509 0.000001000.00000 100 D23 -0.02297 -0.01432 0.000001000.00000 101 D24 0.01388 -0.03159 0.000001000.00000 102 D25 -0.00488 -0.01532 0.000001000.00000 103 D26 -0.01826 0.02330 0.000001000.00000 104 D27 -0.02078 0.01368 0.000001000.00000 105 D28 -0.03416 0.05230 0.000001000.00000 106 D29 0.01238 0.01678 0.000001000.00000 107 D30 0.16710 -0.15626 0.000001000.00000 108 D31 0.07943 -0.06147 0.000001000.00000 109 D32 0.00209 0.04885 0.000001000.00000 110 D33 0.15682 -0.12419 0.000001000.00000 111 D34 0.06914 -0.02940 0.000001000.00000 112 D35 -0.12346 0.10637 0.000001000.00000 113 D36 -0.11785 0.10364 0.000001000.00000 114 D37 -0.11920 0.13187 0.000001000.00000 115 D38 0.02829 -0.06094 0.000001000.00000 116 D39 0.03390 -0.06368 0.000001000.00000 117 D40 0.03255 -0.03545 0.000001000.00000 118 D41 -0.02590 -0.00555 0.000001000.00000 119 D42 -0.02030 -0.00828 0.000001000.00000 120 D43 -0.02164 0.01995 0.000001000.00000 121 D44 -0.02365 -0.00054 0.000001000.00000 122 D45 -0.04517 0.00417 0.000001000.00000 123 D46 -0.05451 0.01423 0.000001000.00000 124 D47 -0.01839 -0.00707 0.000001000.00000 125 D48 -0.03991 -0.00236 0.000001000.00000 126 D49 -0.04925 0.00769 0.000001000.00000 127 D50 -0.00157 -0.01241 0.000001000.00000 128 D51 -0.02309 -0.00770 0.000001000.00000 129 D52 -0.03243 0.00236 0.000001000.00000 130 D53 -0.06616 0.02813 0.000001000.00000 131 D54 -0.07194 -0.02423 0.000001000.00000 132 D55 -0.07473 -0.02400 0.000001000.00000 133 D56 -0.05957 0.04820 0.000001000.00000 134 D57 -0.06535 -0.00417 0.000001000.00000 135 D58 -0.06814 -0.00394 0.000001000.00000 136 D59 -0.06716 0.05165 0.000001000.00000 137 D60 -0.07294 -0.00072 0.000001000.00000 138 D61 -0.07573 -0.00049 0.000001000.00000 139 D62 0.00312 -0.03914 0.000001000.00000 140 D63 -0.00533 0.00654 0.000001000.00000 141 D64 -0.00186 -0.01828 0.000001000.00000 142 D65 0.09677 -0.07572 0.000001000.00000 143 D66 -0.03570 0.00984 0.000001000.00000 144 D67 0.15988 -0.16036 0.000001000.00000 145 D68 0.01445 0.00616 0.000001000.00000 146 D69 -0.03501 0.06367 0.000001000.00000 147 D70 0.13844 -0.12083 0.000001000.00000 148 D71 0.05566 -0.04080 0.000001000.00000 149 D72 0.00619 0.01670 0.000001000.00000 150 D73 0.17964 -0.16780 0.000001000.00000 151 D74 -0.12467 0.10947 0.000001000.00000 152 D75 -0.17414 0.16698 0.000001000.00000 153 D76 -0.00069 -0.01753 0.000001000.00000 154 D77 -0.02065 -0.00019 0.000001000.00000 155 D78 -0.01816 0.00212 0.000001000.00000 156 D79 -0.16799 0.12863 0.000001000.00000 157 D80 -0.16549 0.13094 0.000001000.00000 158 D81 0.00008 -0.01794 0.000001000.00000 159 D82 0.00258 -0.01563 0.000001000.00000 160 D83 0.06645 -0.02919 0.000001000.00000 161 D84 0.07081 -0.01753 0.000001000.00000 162 D85 -0.00327 0.03585 0.000001000.00000 163 D86 0.00109 0.04752 0.000001000.00000 164 D87 0.16756 -0.14030 0.000001000.00000 165 D88 0.17192 -0.12863 0.000001000.00000 166 D89 -0.00074 -0.05922 0.000001000.00000 167 D90 0.00270 -0.05001 0.000001000.00000 168 D91 0.00033 0.04823 0.000001000.00000 169 D92 -0.00164 0.04638 0.000001000.00000 RFO step: Lambda0=3.555111355D-05 Lambda=-2.98410807D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04330134 RMS(Int)= 0.00142160 Iteration 2 RMS(Cart)= 0.00159530 RMS(Int)= 0.00055737 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00055737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08375 0.00008 0.00000 0.00097 0.00097 2.08472 R2 2.63860 -0.00157 0.00000 -0.01124 -0.01125 2.62734 R3 2.82349 -0.00050 0.00000 -0.00939 -0.01013 2.81336 R4 4.01565 0.00719 0.00000 0.06990 0.07041 4.08606 R5 2.08034 0.00008 0.00000 0.00022 0.00022 2.08055 R6 2.64207 0.00067 0.00000 0.00183 0.00193 2.64401 R7 2.07965 0.00042 0.00000 -0.00004 -0.00004 2.07962 R8 2.62877 0.00231 0.00000 0.00518 0.00530 2.63407 R9 2.08131 0.00037 0.00000 0.00192 0.00192 2.08322 R10 2.81489 -0.00006 0.00000 0.00024 0.00020 2.81509 R11 4.12199 0.00488 0.00000 -0.03713 -0.03780 4.08420 R12 2.12843 -0.00001 0.00000 0.00076 0.00076 2.12919 R13 2.11890 -0.00003 0.00000 -0.00001 -0.00001 2.11889 R14 2.87682 -0.00144 0.00000 0.00021 0.00070 2.87752 R15 2.12964 -0.00155 0.00000 -0.00542 -0.00525 2.12439 R16 2.12228 -0.00006 0.00000 0.00372 0.00372 2.12600 R17 3.99130 0.00080 0.00000 0.15176 0.15256 4.14386 R18 2.06242 0.00131 0.00000 0.00092 0.00034 2.06276 R19 2.65707 0.00304 0.00000 0.00463 0.00399 2.66106 R20 2.82059 0.00006 0.00000 -0.00556 -0.00559 2.81500 R21 2.06067 0.00043 0.00000 0.00322 0.00322 2.06388 R22 2.80957 0.00157 0.00000 0.00344 0.00345 2.81302 R23 2.30775 0.00047 0.00000 -0.00034 -0.00034 2.30741 R24 2.66463 0.00044 0.00000 -0.00404 -0.00399 2.66064 R25 2.65978 0.00070 0.00000 0.00228 0.00230 2.66208 R26 2.30632 0.00064 0.00000 0.00030 0.00030 2.30662 A1 2.08415 -0.00009 0.00000 0.00583 0.00589 2.09004 A2 2.02233 -0.00039 0.00000 -0.00516 -0.00526 2.01707 A3 1.74140 -0.00032 0.00000 -0.01069 -0.01017 1.73123 A4 2.11827 0.00011 0.00000 0.00228 0.00233 2.12060 A5 1.65878 0.00239 0.00000 -0.00102 -0.00063 1.65815 A6 1.63324 -0.00112 0.00000 0.00338 0.00232 1.63556 A7 2.10039 0.00006 0.00000 0.00437 0.00457 2.10496 A8 2.06781 0.00024 0.00000 -0.00119 -0.00163 2.06618 A9 2.09913 -0.00025 0.00000 -0.00100 -0.00079 2.09834 A10 2.10150 -0.00008 0.00000 0.00099 0.00117 2.10267 A11 2.05828 -0.00050 0.00000 0.00162 0.00127 2.05955 A12 2.10923 0.00054 0.00000 -0.00090 -0.00078 2.10845 A13 2.10115 0.00074 0.00000 -0.00307 -0.00310 2.09805 A14 2.07227 -0.00138 0.00000 0.00664 0.00653 2.07880 A15 1.63141 0.00275 0.00000 0.02851 0.02934 1.66075 A16 2.04246 0.00027 0.00000 -0.00210 -0.00183 2.04063 A17 1.71262 -0.00089 0.00000 -0.01139 -0.01156 1.70106 A18 1.71265 -0.00098 0.00000 -0.02135 -0.02252 1.69013 A19 1.86841 -0.00045 0.00000 0.00232 0.00301 1.87142 A20 1.93153 0.00003 0.00000 -0.00316 -0.00309 1.92844 A21 1.96829 0.00080 0.00000 0.00726 0.00596 1.97425 A22 1.86658 0.00012 0.00000 -0.00409 -0.00428 1.86230 A23 1.90840 -0.00056 0.00000 -0.00840 -0.00845 1.89995 A24 1.91714 0.00001 0.00000 0.00520 0.00600 1.92314 A25 1.97400 0.00002 0.00000 0.00619 0.00512 1.97912 A26 1.89620 0.00103 0.00000 0.02010 0.01827 1.91446 A27 1.90502 -0.00048 0.00000 -0.01757 -0.01661 1.88841 A28 1.90531 -0.00014 0.00000 0.00413 0.00626 1.91156 A29 1.91427 0.00015 0.00000 -0.01048 -0.01089 1.90338 A30 1.86587 -0.00062 0.00000 -0.00253 -0.00269 1.86318 A31 1.88088 0.00104 0.00000 -0.04352 -0.04519 1.83568 A32 1.68438 0.00027 0.00000 0.02369 0.02206 1.70644 A33 1.57204 -0.00079 0.00000 0.00092 0.00115 1.57319 A34 1.85894 -0.00071 0.00000 -0.00650 -0.00641 1.85252 A35 1.71414 0.00283 0.00000 0.02476 0.02482 1.73896 A36 2.20915 0.00037 0.00000 0.00747 0.00637 2.21552 A37 2.10726 -0.00064 0.00000 -0.01602 -0.01523 2.09203 A38 1.86593 -0.00024 0.00000 -0.00032 -0.00025 1.86568 A39 1.89794 -0.00091 0.00000 0.00269 0.00237 1.90031 A40 1.57421 -0.00124 0.00000 -0.00881 -0.00878 1.56543 A41 1.61111 0.00390 0.00000 0.03493 0.03509 1.64620 A42 2.21119 0.00067 0.00000 -0.00736 -0.00766 2.20354 A43 1.87020 -0.00057 0.00000 -0.00148 -0.00145 1.86875 A44 2.12516 -0.00068 0.00000 -0.00128 -0.00133 2.12383 A45 2.35409 0.00004 0.00000 -0.00249 -0.00242 2.35167 A46 1.90225 0.00008 0.00000 0.00053 0.00039 1.90264 A47 2.02685 -0.00012 0.00000 0.00196 0.00203 2.02888 A48 1.88412 0.00027 0.00000 0.00032 0.00012 1.88423 A49 1.90126 0.00048 0.00000 0.00231 0.00205 1.90331 A50 2.35144 -0.00028 0.00000 0.00066 0.00072 2.35217 A51 2.03047 -0.00019 0.00000 -0.00289 -0.00283 2.02765 D1 0.01691 0.00037 0.00000 -0.02195 -0.02170 -0.00479 D2 2.96867 0.00064 0.00000 -0.00913 -0.00859 2.96008 D3 2.78309 -0.00086 0.00000 -0.01390 -0.01350 2.76959 D4 -0.54833 -0.00059 0.00000 -0.00109 -0.00039 -0.54872 D5 -1.80181 -0.00067 0.00000 -0.01016 -0.01075 -1.81256 D6 1.14995 -0.00040 0.00000 0.00266 0.00235 1.15231 D7 3.09065 0.00031 0.00000 0.07590 0.07578 -3.11676 D8 -1.07417 0.00087 0.00000 0.09938 0.10054 -0.97363 D9 0.95451 0.00044 0.00000 0.09788 0.09814 1.05265 D10 0.31193 0.00144 0.00000 0.06596 0.06571 0.37764 D11 2.43030 0.00201 0.00000 0.08944 0.09046 2.52077 D12 -1.82420 0.00157 0.00000 0.08793 0.08807 -1.73613 D13 -1.40057 -0.00070 0.00000 0.06471 0.06464 -1.33592 D14 0.71781 -0.00014 0.00000 0.08819 0.08940 0.80720 D15 2.74649 -0.00057 0.00000 0.08669 0.08700 2.83349 D16 0.83537 -0.00001 0.00000 -0.00898 -0.00811 0.82726 D17 3.07729 -0.00008 0.00000 -0.00218 -0.00239 3.07490 D18 -1.27828 0.00053 0.00000 0.00492 0.00480 -1.27348 D19 2.94772 0.00044 0.00000 -0.00542 -0.00424 2.94348 D20 -1.09354 0.00037 0.00000 0.00138 0.00147 -1.09207 D21 0.83408 0.00097 0.00000 0.00848 0.00866 0.84274 D22 -1.20714 0.00070 0.00000 -0.00276 -0.00164 -1.20878 D23 1.03478 0.00062 0.00000 0.00404 0.00408 1.03886 D24 2.96240 0.00123 0.00000 0.01114 0.01127 2.97367 D25 -2.86940 -0.00076 0.00000 -0.04708 -0.04735 -2.91675 D26 0.09361 -0.00096 0.00000 -0.03656 -0.03677 0.05685 D27 0.08250 -0.00045 0.00000 -0.03367 -0.03369 0.04881 D28 3.04552 -0.00066 0.00000 -0.02315 -0.02311 3.02241 D29 -2.96708 0.00001 0.00000 0.01065 0.01055 -2.95652 D30 0.57168 0.00099 0.00000 0.00694 0.00640 0.57807 D31 -1.19518 0.00078 0.00000 0.01414 0.01431 -1.18086 D32 -0.00489 -0.00026 0.00000 0.02143 0.02138 0.01650 D33 -2.74932 0.00072 0.00000 0.01772 0.01722 -2.73210 D34 1.76701 0.00051 0.00000 0.02492 0.02514 1.79215 D35 1.33718 -0.00087 0.00000 0.05536 0.05556 1.39274 D36 -2.91786 -0.00097 0.00000 0.05015 0.05055 -2.86731 D37 -0.76246 -0.00035 0.00000 0.05987 0.06045 -0.70200 D38 -1.42049 -0.00005 0.00000 0.05209 0.05191 -1.36858 D39 0.60766 -0.00015 0.00000 0.04687 0.04690 0.65456 D40 2.76306 0.00047 0.00000 0.05659 0.05680 2.81986 D41 3.05660 0.00145 0.00000 0.07773 0.07808 3.13468 D42 -1.19843 0.00135 0.00000 0.07252 0.07307 -1.12536 D43 0.95697 0.00197 0.00000 0.08224 0.08297 1.03994 D44 0.94745 -0.00101 0.00000 -0.00917 -0.00884 0.93861 D45 -3.08062 -0.00108 0.00000 -0.02034 -0.02038 -3.10101 D46 -0.95479 -0.00171 0.00000 -0.02104 -0.02109 -0.97588 D47 3.06578 0.00017 0.00000 -0.00829 -0.00795 3.05783 D48 -0.96230 0.00010 0.00000 -0.01946 -0.01949 -0.98179 D49 1.16353 -0.00053 0.00000 -0.02016 -0.02020 1.14333 D50 -1.14136 0.00001 0.00000 -0.01839 -0.01757 -1.15893 D51 1.11375 -0.00007 0.00000 -0.02957 -0.02912 1.08463 D52 -3.04360 -0.00069 0.00000 -0.03026 -0.02982 -3.07343 D53 0.30705 -0.00034 0.00000 -0.08644 -0.08665 0.22040 D54 -1.80617 -0.00157 0.00000 -0.11906 -0.11815 -1.92433 D55 2.43801 -0.00083 0.00000 -0.11242 -0.11228 2.32573 D56 -1.76947 0.00010 0.00000 -0.08829 -0.08848 -1.85795 D57 2.40049 -0.00113 0.00000 -0.12091 -0.11998 2.28051 D58 0.36149 -0.00039 0.00000 -0.11427 -0.11411 0.24738 D59 2.47042 0.00027 0.00000 -0.08144 -0.08182 2.38860 D60 0.35719 -0.00095 0.00000 -0.11407 -0.11332 0.24387 D61 -1.68181 -0.00021 0.00000 -0.10743 -0.10745 -1.78925 D62 -0.32563 -0.00067 0.00000 -0.10105 -0.09940 -0.42503 D63 1.83433 -0.00007 0.00000 -0.07783 -0.07674 1.75759 D64 -2.37937 -0.00031 0.00000 -0.08947 -0.08784 -2.46721 D65 -0.66040 -0.00038 0.00000 0.09556 0.09403 -0.56637 D66 -1.11867 0.00065 0.00000 -0.03657 -0.03683 -1.15550 D67 2.55333 0.00199 0.00000 -0.01418 -0.01442 2.53891 D68 0.09444 -0.00040 0.00000 -0.00245 -0.00258 0.09186 D69 -1.73664 0.00171 0.00000 0.01128 0.01148 -1.72516 D70 1.81509 0.00340 0.00000 0.03696 0.03700 1.85209 D71 1.88863 -0.00186 0.00000 -0.00308 -0.00340 1.88523 D72 0.05755 0.00025 0.00000 0.01066 0.01066 0.06820 D73 -2.67391 0.00194 0.00000 0.03634 0.03618 -2.63772 D74 -1.72474 -0.00319 0.00000 -0.02737 -0.02761 -1.75235 D75 2.72737 -0.00108 0.00000 -0.01363 -0.01355 2.71381 D76 -0.00409 0.00062 0.00000 0.01205 0.01197 0.00788 D77 -1.89287 -0.00104 0.00000 -0.02909 -0.02922 -1.92209 D78 1.24337 0.00025 0.00000 -0.01086 -0.01094 1.23243 D79 2.73211 -0.00171 0.00000 -0.04212 -0.04227 2.68984 D80 -0.41483 -0.00042 0.00000 -0.02388 -0.02399 -0.43882 D81 0.02906 -0.00080 0.00000 -0.02686 -0.02676 0.00231 D82 -3.11788 0.00049 0.00000 -0.00862 -0.00848 -3.12636 D83 -1.23683 -0.00033 0.00000 0.02160 0.02157 -1.21526 D84 1.90521 0.00005 0.00000 0.02107 0.02105 1.92627 D85 3.11903 -0.00063 0.00000 0.00696 0.00698 3.12602 D86 -0.02211 -0.00024 0.00000 0.00642 0.00646 -0.01565 D87 0.36297 0.00058 0.00000 0.03283 0.03290 0.39586 D88 -2.77818 0.00097 0.00000 0.03230 0.03238 -2.74580 D89 0.04036 -0.00026 0.00000 -0.02337 -0.02331 0.01705 D90 -3.10088 0.00004 0.00000 -0.02379 -0.02372 -3.12460 D91 -0.04287 0.00063 0.00000 0.03078 0.03074 -0.01213 D92 3.10297 -0.00039 0.00000 0.01632 0.01627 3.11923 Item Value Threshold Converged? Maximum Force 0.007194 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.209714 0.001800 NO RMS Displacement 0.043555 0.001200 NO Predicted change in Energy=-1.920754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346353 1.087844 1.214959 2 1 0 2.344916 1.049468 0.747600 3 6 0 0.209226 0.972163 0.423392 4 1 0 0.295663 0.847002 -0.667032 5 6 0 -1.027105 0.802328 1.056050 6 1 0 -1.912706 0.497975 0.477994 7 6 0 -1.058287 0.827877 2.449357 8 1 0 -1.970985 0.526809 2.989368 9 6 0 -0.100916 1.704962 3.179640 10 1 0 -0.515973 2.751934 3.146906 11 1 0 -0.047597 1.413114 4.260946 12 6 0 1.293126 1.708757 2.567013 13 1 0 2.007398 1.179626 3.255213 14 1 0 1.653308 2.771036 2.480225 15 1 0 2.250910 -0.824539 2.399317 16 6 0 1.247068 -0.930614 1.983911 17 6 0 0.038821 -1.017008 2.701980 18 1 0 -0.076690 -0.930595 3.784570 19 6 0 -0.903323 -1.821634 1.876856 20 8 0 -2.052742 -2.209199 2.016658 21 8 0 -0.264433 -2.187689 0.676796 22 6 0 1.046791 -1.673735 0.708503 23 8 0 1.747831 -1.926798 -0.258138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103188 0.000000 3 C 1.390330 2.161541 0.000000 4 H 2.168835 2.498323 1.100982 0.000000 5 C 2.395846 3.395107 1.399148 2.172723 0.000000 6 H 3.393012 4.301648 2.174955 2.511931 1.100486 7 C 2.715440 3.811413 2.394147 3.397856 1.393889 8 H 3.803685 4.891390 3.396453 4.313870 2.168994 9 C 2.517021 3.510923 2.868812 3.961092 2.486404 10 H 3.157511 4.103626 3.333321 4.339774 2.904117 11 H 3.365552 4.266141 3.871333 4.972251 3.406443 12 C 1.488764 2.202541 2.512473 3.492363 2.913434 13 H 2.146634 2.533570 3.360903 4.292397 3.766547 14 H 2.127969 2.538524 3.090611 3.930690 3.617830 15 H 2.424486 2.499781 3.361679 4.002440 3.898261 16 C 2.162248 2.579624 2.670748 3.330554 3.005974 17 C 2.889857 3.661694 3.029489 3.858853 2.674933 18 H 3.563994 4.359818 3.872952 4.807833 3.369144 19 C 3.736872 4.479900 3.340003 3.876925 2.752130 20 O 4.802818 5.618613 4.216166 4.696548 3.323250 21 O 3.689630 4.158474 3.205187 3.365847 3.108971 22 C 2.823571 3.017033 2.789906 2.968232 3.248496 23 O 3.379240 3.197840 3.351978 3.157523 4.107979 6 7 8 9 10 6 H 0.000000 7 C 2.173738 0.000000 8 H 2.512216 1.102394 0.000000 9 C 3.469624 1.489682 2.218424 0.000000 10 H 3.762218 2.117233 2.663279 1.126718 0.000000 11 H 4.315882 2.155425 2.470196 1.121268 1.803580 12 C 4.013397 2.513749 3.497114 1.522720 2.167333 13 H 4.852299 3.189287 4.040343 2.174092 2.975111 14 H 4.678909 3.336100 4.293166 2.168639 2.269495 15 H 4.772444 3.699157 4.471990 3.540955 4.583196 16 C 3.780586 2.936595 3.672995 3.192662 4.245236 17 C 3.324116 2.161265 2.550546 2.767093 3.835450 18 H 4.042922 2.416309 2.518874 2.704199 3.763058 19 C 2.890719 2.715083 2.809408 3.844214 4.762414 20 O 3.117032 3.224902 2.904925 4.525793 5.315257 21 O 3.157390 3.586894 3.953329 4.630734 5.528525 22 C 3.678054 3.704050 4.376267 4.340431 5.289101 23 O 4.452072 4.774207 5.513263 5.331591 6.213667 11 12 13 14 15 11 H 0.000000 12 C 2.180448 0.000000 13 H 2.299787 1.124181 0.000000 14 H 2.812116 1.125033 1.805151 0.000000 15 H 3.708893 2.713496 2.192837 3.645796 0.000000 16 C 3.514842 2.703407 2.578259 3.756803 1.091563 17 C 2.888484 3.003547 3.001093 4.123714 2.240979 18 H 2.391810 3.213258 3.012753 4.289089 2.710701 19 C 4.108497 4.214779 4.402241 5.290844 3.349081 20 O 4.709415 5.181515 5.431656 6.225145 4.537083 21 O 5.085168 4.602304 4.811264 5.614182 3.339492 22 C 4.831789 3.867298 3.943370 4.823157 2.242741 23 O 5.899212 4.626608 4.696901 5.438493 2.920638 16 17 18 19 20 16 C 0.000000 17 C 1.408172 0.000000 18 H 2.234885 1.092159 0.000000 19 C 2.330141 1.488586 2.262000 0.000000 20 O 3.539011 2.503122 2.943658 1.221030 0.000000 21 O 2.360810 2.358777 3.357647 1.407949 2.234668 22 C 1.489633 2.328357 3.358074 2.278128 3.406625 23 O 2.503983 3.537051 4.545854 3.405565 4.438333 21 22 23 21 O 0.000000 22 C 1.408710 0.000000 23 O 2.234138 1.220611 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.290437 1.388849 0.257727 2 1 0 1.186497 2.479330 0.127061 3 6 0 0.764633 0.776419 1.389751 4 1 0 0.248921 1.370452 2.160029 5 6 0 0.713554 -0.621308 1.426724 6 1 0 0.121268 -1.137961 2.197007 7 6 0 1.257314 -1.324710 0.353189 8 1 0 1.085304 -2.409300 0.256502 9 6 0 2.441689 -0.763887 -0.355248 10 1 0 3.348635 -1.005643 0.268048 11 1 0 2.585101 -1.273016 -1.343916 12 6 0 2.364360 0.744686 -0.547357 13 1 0 2.212461 0.977423 -1.636643 14 1 0 3.348161 1.203501 -0.251852 15 1 0 0.072112 1.409585 -1.838313 16 6 0 -0.289211 0.730485 -1.063859 17 6 0 -0.228378 -0.676318 -1.076276 18 1 0 0.245608 -1.295556 -1.840928 19 6 0 -1.380063 -1.170627 -0.273053 20 8 0 -1.807455 -2.274115 0.027889 21 8 0 -2.099511 -0.067349 0.224434 22 6 0 -1.473989 1.105358 -0.242410 23 8 0 -1.995053 2.159901 0.083661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629519 0.8871400 0.6668885 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0256902431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.003339 -0.005547 0.009090 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501337341465E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002735894 0.000851518 -0.001159984 2 1 -0.000151566 -0.000582836 -0.000094927 3 6 -0.001425049 0.001119958 -0.000783478 4 1 -0.000019386 -0.000119904 0.000052157 5 6 -0.000424211 0.002598579 0.001477170 6 1 -0.000045086 0.000343740 -0.000253919 7 6 -0.000843439 0.001700923 -0.002093890 8 1 -0.000054568 0.000568178 -0.000087964 9 6 0.000080539 -0.000284591 -0.000144287 10 1 -0.000345949 -0.000172363 0.000544338 11 1 0.000374954 -0.000611562 -0.000127042 12 6 -0.001015083 0.000584829 0.001915212 13 1 0.000477059 0.001425325 -0.000253311 14 1 0.000044077 0.000009501 -0.000147165 15 1 0.000250180 0.001379730 0.000756224 16 6 -0.002001236 -0.002899836 0.000340613 17 6 0.001942613 -0.001494195 -0.000363438 18 1 -0.000176584 -0.000234318 -0.000230420 19 6 -0.000115121 -0.001533897 0.001508821 20 8 -0.000223340 -0.000393995 0.000194155 21 8 0.000120839 -0.000828780 -0.000617555 22 6 0.000703488 -0.001427493 -0.000244001 23 8 0.000110977 0.000001490 -0.000187311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899836 RMS 0.001006438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004488094 RMS 0.000702698 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03606 0.00207 0.00582 0.01049 0.01137 Eigenvalues --- 0.01255 0.01380 0.01427 0.01745 0.01907 Eigenvalues --- 0.02039 0.02205 0.02472 0.02623 0.03284 Eigenvalues --- 0.03454 0.03579 0.03762 0.03777 0.03852 Eigenvalues --- 0.04367 0.04500 0.05070 0.05165 0.05803 Eigenvalues --- 0.06450 0.07465 0.07794 0.08561 0.09271 Eigenvalues --- 0.10622 0.10761 0.11015 0.11226 0.12598 Eigenvalues --- 0.13255 0.15581 0.16037 0.20902 0.27742 Eigenvalues --- 0.28321 0.29417 0.30919 0.31410 0.32048 Eigenvalues --- 0.32840 0.34085 0.34119 0.34680 0.35484 Eigenvalues --- 0.35938 0.36287 0.36894 0.37558 0.38645 Eigenvalues --- 0.39500 0.41546 0.46799 0.49840 0.54340 Eigenvalues --- 0.64296 1.17105 1.180601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D67 1 0.48979 0.45388 0.16662 -0.16505 -0.15808 D30 D10 D4 D37 D87 1 -0.15704 -0.15390 0.14662 0.13938 -0.13705 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00516 -0.00036 0.00149 -0.03606 2 R2 0.04990 -0.11659 -0.00208 0.00207 3 R3 0.02372 -0.01864 0.00053 0.00582 4 R4 -0.29744 0.45388 0.00032 0.01049 5 R5 -0.00163 0.00134 -0.00001 0.01137 6 R6 -0.03196 0.10810 -0.00008 0.01255 7 R7 -0.00166 0.00111 0.00106 0.01380 8 R8 0.04576 -0.11465 -0.00028 0.01427 9 R9 0.00512 -0.00099 -0.00018 0.01745 10 R10 0.01194 -0.01365 0.00048 0.01907 11 R11 -0.25852 0.48979 -0.00021 0.02039 12 R12 -0.00186 0.00241 -0.00038 0.02205 13 R13 -0.00129 -0.00181 0.00032 0.02472 14 R14 0.00160 0.01349 0.00010 0.02623 15 R15 -0.00079 -0.00180 -0.00079 0.03284 16 R16 -0.00107 0.00342 0.00021 0.03454 17 R17 0.30993 0.12065 0.00035 0.03579 18 R18 0.00768 -0.00675 0.00012 0.03762 19 R19 0.05770 -0.12911 -0.00037 0.03777 20 R20 0.00193 0.00440 0.00051 0.03852 21 R21 0.00871 -0.00225 0.00025 0.04367 22 R22 0.00395 -0.00312 0.00082 0.04500 23 R23 0.00119 -0.00239 -0.00027 0.05070 24 R24 -0.00140 0.00758 0.00053 0.05165 25 R25 -0.00259 0.00800 -0.00001 0.05803 26 R26 0.00117 -0.00262 0.00029 0.06450 27 A1 -0.01182 0.01796 0.00073 0.07465 28 A2 0.00588 0.01154 -0.00004 0.07794 29 A3 -0.02858 -0.00740 -0.00002 0.08561 30 A4 -0.04781 0.02184 -0.00060 0.09271 31 A5 0.07522 -0.07265 -0.00064 0.10622 32 A6 0.10230 -0.06344 0.00055 0.10761 33 A7 -0.00744 0.02325 0.00021 0.11015 34 A8 -0.01615 0.02250 -0.00030 0.11226 35 A9 0.02282 -0.04148 0.00086 0.12598 36 A10 0.02517 -0.04150 -0.00038 0.13255 37 A11 -0.02093 0.02608 0.00121 0.15581 38 A12 -0.00484 0.02102 0.00045 0.16037 39 A13 -0.01332 0.01303 -0.00410 0.20902 40 A14 -0.04026 0.03471 -0.00321 0.27742 41 A15 0.06789 -0.07589 0.00099 0.28321 42 A16 -0.00105 0.01217 0.00217 0.29417 43 A17 0.02766 -0.02861 0.00175 0.30919 44 A18 0.04611 -0.05102 -0.00061 0.31410 45 A19 0.00175 -0.01305 0.00016 0.32048 46 A20 0.00287 0.00257 0.00126 0.32840 47 A21 -0.01379 0.01769 -0.00210 0.34085 48 A22 0.00236 0.00247 -0.00123 0.34119 49 A23 0.00282 -0.02191 0.00023 0.34680 50 A24 0.00482 0.01017 -0.00118 0.35484 51 A25 -0.01346 0.02438 0.00121 0.35938 52 A26 0.01274 0.02892 -0.00012 0.36287 53 A27 -0.00210 -0.03891 0.00026 0.36894 54 A28 -0.00129 -0.00107 -0.00007 0.37558 55 A29 0.00346 -0.02860 -0.00032 0.38645 56 A30 0.00144 0.01396 0.00167 0.39500 57 A31 -0.11022 0.03197 -0.00039 0.41546 58 A32 -0.02222 0.00935 0.00286 0.46799 59 A33 0.06428 -0.05789 0.00190 0.49840 60 A34 -0.02158 0.01646 -0.00088 0.54340 61 A35 0.12920 -0.10361 0.00227 0.64296 62 A36 -0.04038 0.03752 -0.00009 1.17105 63 A37 -0.03635 0.01653 0.00080 1.18060 64 A38 -0.00626 0.01562 0.000001000.00000 65 A39 0.03060 -0.02870 0.000001000.00000 66 A40 0.03800 -0.03521 0.000001000.00000 67 A41 0.10443 -0.11281 0.000001000.00000 68 A42 -0.04366 0.02498 0.000001000.00000 69 A43 -0.01331 0.03208 0.000001000.00000 70 A44 -0.01705 0.01848 0.000001000.00000 71 A45 -0.00431 0.01286 0.000001000.00000 72 A46 0.00818 -0.02227 0.000001000.00000 73 A47 -0.00387 0.00941 0.000001000.00000 74 A48 0.00639 -0.00844 0.000001000.00000 75 A49 0.00506 -0.01589 0.000001000.00000 76 A50 -0.00274 0.00794 0.000001000.00000 77 A51 -0.00236 0.00791 0.000001000.00000 78 D1 -0.00014 -0.04248 0.000001000.00000 79 D2 -0.00267 -0.01946 0.000001000.00000 80 D3 -0.17020 0.12360 0.000001000.00000 81 D4 -0.17274 0.14662 0.000001000.00000 82 D5 -0.00970 0.00637 0.000001000.00000 83 D6 -0.01223 0.02939 0.000001000.00000 84 D7 0.04444 0.00682 0.000001000.00000 85 D8 0.04278 0.04416 0.000001000.00000 86 D9 0.05023 0.05469 0.000001000.00000 87 D10 0.21076 -0.15390 0.000001000.00000 88 D11 0.20910 -0.11657 0.000001000.00000 89 D12 0.21654 -0.10603 0.000001000.00000 90 D13 0.06484 -0.03145 0.000001000.00000 91 D14 0.06318 0.00588 0.000001000.00000 92 D15 0.07063 0.01642 0.000001000.00000 93 D16 0.02904 -0.03825 0.000001000.00000 94 D17 0.00485 -0.01593 0.000001000.00000 95 D18 0.04016 -0.03303 0.000001000.00000 96 D19 0.02934 -0.03880 0.000001000.00000 97 D20 0.00514 -0.01648 0.000001000.00000 98 D21 0.04045 -0.03358 0.000001000.00000 99 D22 0.00556 -0.03538 0.000001000.00000 100 D23 -0.01863 -0.01307 0.000001000.00000 101 D24 0.01668 -0.03016 0.000001000.00000 102 D25 -0.01597 -0.02061 0.000001000.00000 103 D26 -0.02059 0.01885 0.000001000.00000 104 D27 -0.02164 0.00906 0.000001000.00000 105 D28 -0.02626 0.04852 0.000001000.00000 106 D29 0.00469 0.01712 0.000001000.00000 107 D30 0.16127 -0.15704 0.000001000.00000 108 D31 0.07604 -0.06032 0.000001000.00000 109 D32 0.00307 0.05043 0.000001000.00000 110 D33 0.15964 -0.12372 0.000001000.00000 111 D34 0.07441 -0.02701 0.000001000.00000 112 D35 -0.11228 0.11404 0.000001000.00000 113 D36 -0.10697 0.11094 0.000001000.00000 114 D37 -0.10863 0.13938 0.000001000.00000 115 D38 0.04158 -0.05445 0.000001000.00000 116 D39 0.04689 -0.05754 0.000001000.00000 117 D40 0.04523 -0.02911 0.000001000.00000 118 D41 -0.01495 0.00329 0.000001000.00000 119 D42 -0.00964 0.00020 0.000001000.00000 120 D43 -0.01130 0.02863 0.000001000.00000 121 D44 -0.01989 -0.00112 0.000001000.00000 122 D45 -0.04289 0.00323 0.000001000.00000 123 D46 -0.05253 0.01420 0.000001000.00000 124 D47 -0.01426 -0.00891 0.000001000.00000 125 D48 -0.03725 -0.00456 0.000001000.00000 126 D49 -0.04689 0.00641 0.000001000.00000 127 D50 0.00025 -0.01321 0.000001000.00000 128 D51 -0.02275 -0.00886 0.000001000.00000 129 D52 -0.03238 0.00212 0.000001000.00000 130 D53 -0.07085 0.01579 0.000001000.00000 131 D54 -0.07695 -0.03800 0.000001000.00000 132 D55 -0.07993 -0.03792 0.000001000.00000 133 D56 -0.06630 0.03593 0.000001000.00000 134 D57 -0.07240 -0.01786 0.000001000.00000 135 D58 -0.07538 -0.01778 0.000001000.00000 136 D59 -0.07353 0.03996 0.000001000.00000 137 D60 -0.07964 -0.01383 0.000001000.00000 138 D61 -0.08261 -0.01375 0.000001000.00000 139 D62 -0.00274 -0.05327 0.000001000.00000 140 D63 -0.01192 -0.00342 0.000001000.00000 141 D64 -0.00769 -0.03005 0.000001000.00000 142 D65 0.10807 -0.06494 0.000001000.00000 143 D66 -0.05203 0.00878 0.000001000.00000 144 D67 0.14367 -0.15808 0.000001000.00000 145 D68 0.00930 0.00541 0.000001000.00000 146 D69 -0.04437 0.06375 0.000001000.00000 147 D70 0.13269 -0.11901 0.000001000.00000 148 D71 0.05825 -0.04062 0.000001000.00000 149 D72 0.00457 0.01772 0.000001000.00000 150 D73 0.18163 -0.16505 0.000001000.00000 151 D74 -0.12365 0.10828 0.000001000.00000 152 D75 -0.17733 0.16662 0.000001000.00000 153 D76 -0.00027 -0.01614 0.000001000.00000 154 D77 -0.02679 -0.00313 0.000001000.00000 155 D78 -0.02314 0.00127 0.000001000.00000 156 D79 -0.17083 0.12272 0.000001000.00000 157 D80 -0.16717 0.12712 0.000001000.00000 158 D81 -0.00212 -0.02073 0.000001000.00000 159 D82 0.00154 -0.01633 0.000001000.00000 160 D83 0.06470 -0.02734 0.000001000.00000 161 D84 0.06993 -0.01642 0.000001000.00000 162 D85 -0.00271 0.03729 0.000001000.00000 163 D86 0.00253 0.04821 0.000001000.00000 164 D87 0.17264 -0.13705 0.000001000.00000 165 D88 0.17787 -0.12613 0.000001000.00000 166 D89 -0.00366 -0.06149 0.000001000.00000 167 D90 0.00048 -0.05284 0.000001000.00000 168 D91 0.00365 0.05106 0.000001000.00000 169 D92 0.00074 0.04762 0.000001000.00000 RFO step: Lambda0=6.120087972D-05 Lambda=-1.63367179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04433697 RMS(Int)= 0.00148372 Iteration 2 RMS(Cart)= 0.00176850 RMS(Int)= 0.00055576 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00055575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08472 -0.00008 0.00000 -0.00167 -0.00167 2.08306 R2 2.62734 0.00140 0.00000 0.00721 0.00722 2.63457 R3 2.81336 0.00136 0.00000 0.00330 0.00256 2.81591 R4 4.08606 0.00329 0.00000 -0.00159 -0.00131 4.08475 R5 2.08055 -0.00004 0.00000 -0.00052 -0.00052 2.08004 R6 2.64401 0.00028 0.00000 -0.00279 -0.00242 2.64159 R7 2.07962 0.00007 0.00000 0.00000 0.00000 2.07962 R8 2.63407 -0.00088 0.00000 -0.00455 -0.00421 2.62986 R9 2.08322 -0.00015 0.00000 -0.00013 -0.00013 2.08309 R10 2.81509 -0.00013 0.00000 -0.00164 -0.00168 2.81341 R11 4.08420 0.00449 0.00000 0.00621 0.00574 4.08994 R12 2.12919 -0.00005 0.00000 -0.00025 -0.00025 2.12894 R13 2.11889 0.00005 0.00000 0.00158 0.00158 2.12047 R14 2.87752 -0.00062 0.00000 0.00150 0.00152 2.87904 R15 2.12439 -0.00073 0.00000 -0.00280 -0.00261 2.12178 R16 2.12600 0.00003 0.00000 0.00115 0.00115 2.12715 R17 4.14386 0.00008 0.00000 0.06569 0.06625 4.21011 R18 2.06276 0.00082 0.00000 0.00217 0.00183 2.06459 R19 2.66106 -0.00018 0.00000 -0.00310 -0.00347 2.65759 R20 2.81500 0.00122 0.00000 0.00191 0.00194 2.81694 R21 2.06388 -0.00023 0.00000 -0.00008 -0.00008 2.06380 R22 2.81302 0.00072 0.00000 -0.00254 -0.00256 2.81046 R23 2.30741 0.00036 0.00000 -0.00047 -0.00047 2.30695 R24 2.66064 0.00071 0.00000 0.00286 0.00283 2.66347 R25 2.66208 0.00025 0.00000 -0.00010 -0.00010 2.66198 R26 2.30662 0.00021 0.00000 -0.00014 -0.00014 2.30648 A1 2.09004 0.00037 0.00000 0.00138 0.00161 2.09165 A2 2.01707 0.00019 0.00000 0.01107 0.01149 2.02856 A3 1.73123 -0.00027 0.00000 -0.02193 -0.02169 1.70954 A4 2.12060 -0.00073 0.00000 -0.01971 -0.02050 2.10010 A5 1.65815 0.00113 0.00000 0.01809 0.01896 1.67711 A6 1.63556 -0.00047 0.00000 0.02292 0.02190 1.65746 A7 2.10496 0.00017 0.00000 -0.00042 -0.00007 2.10490 A8 2.06618 -0.00018 0.00000 -0.00062 -0.00137 2.06481 A9 2.09834 0.00001 0.00000 0.00054 0.00096 2.09930 A10 2.10267 -0.00038 0.00000 -0.00248 -0.00225 2.10041 A11 2.05955 0.00023 0.00000 0.00164 0.00120 2.06075 A12 2.10845 0.00009 0.00000 0.00052 0.00075 2.10920 A13 2.09805 0.00018 0.00000 -0.00240 -0.00245 2.09560 A14 2.07880 -0.00021 0.00000 0.00616 0.00587 2.08467 A15 1.66075 0.00148 0.00000 0.02497 0.02585 1.68660 A16 2.04063 -0.00024 0.00000 -0.00565 -0.00522 2.03541 A17 1.70106 -0.00011 0.00000 0.00314 0.00294 1.70399 A18 1.69013 -0.00070 0.00000 -0.02383 -0.02489 1.66524 A19 1.87142 -0.00058 0.00000 -0.00107 -0.00034 1.87108 A20 1.92844 0.00006 0.00000 -0.00370 -0.00326 1.92519 A21 1.97425 0.00060 0.00000 0.00673 0.00475 1.97900 A22 1.86230 0.00013 0.00000 -0.00274 -0.00304 1.85926 A23 1.89995 0.00017 0.00000 0.00331 0.00352 1.90347 A24 1.92314 -0.00040 0.00000 -0.00289 -0.00194 1.92120 A25 1.97912 -0.00026 0.00000 0.00501 0.00301 1.98213 A26 1.91446 0.00007 0.00000 -0.00220 -0.00314 1.91132 A27 1.88841 0.00007 0.00000 -0.00572 -0.00443 1.88398 A28 1.91156 0.00027 0.00000 0.00822 0.01031 1.92187 A29 1.90338 0.00030 0.00000 0.00157 0.00142 1.90480 A30 1.86318 -0.00047 0.00000 -0.00785 -0.00815 1.85503 A31 1.83568 0.00048 0.00000 -0.04802 -0.04986 1.78582 A32 1.70644 0.00070 0.00000 0.06465 0.06332 1.76976 A33 1.57319 -0.00097 0.00000 -0.02410 -0.02445 1.54874 A34 1.85252 0.00018 0.00000 0.00647 0.00628 1.85881 A35 1.73896 0.00134 0.00000 0.02023 0.02052 1.75948 A36 2.21552 0.00001 0.00000 -0.01572 -0.01630 2.19921 A37 2.09203 -0.00011 0.00000 0.01767 0.01830 2.11033 A38 1.86568 -0.00006 0.00000 -0.00048 -0.00052 1.86517 A39 1.90031 -0.00058 0.00000 -0.00526 -0.00550 1.89480 A40 1.56543 -0.00047 0.00000 -0.00325 -0.00330 1.56213 A41 1.64620 0.00186 0.00000 0.03047 0.03080 1.67700 A42 2.20354 0.00032 0.00000 -0.00179 -0.00201 2.20153 A43 1.86875 0.00005 0.00000 0.00233 0.00245 1.87119 A44 2.12383 -0.00069 0.00000 -0.00950 -0.00962 2.11421 A45 2.35167 -0.00008 0.00000 0.00157 0.00160 2.35326 A46 1.90264 0.00015 0.00000 -0.00095 -0.00100 1.90164 A47 2.02888 -0.00007 0.00000 -0.00063 -0.00061 2.02827 A48 1.88423 -0.00027 0.00000 -0.00040 -0.00046 1.88377 A49 1.90331 0.00013 0.00000 -0.00042 -0.00041 1.90290 A50 2.35217 -0.00007 0.00000 -0.00050 -0.00051 2.35165 A51 2.02765 -0.00006 0.00000 0.00097 0.00096 2.02861 D1 -0.00479 0.00021 0.00000 -0.01178 -0.01158 -0.01638 D2 2.96008 0.00018 0.00000 -0.01484 -0.01451 2.94556 D3 2.76959 -0.00029 0.00000 -0.03259 -0.03180 2.73779 D4 -0.54872 -0.00031 0.00000 -0.03565 -0.03473 -0.58346 D5 -1.81256 -0.00025 0.00000 0.00263 0.00197 -1.81060 D6 1.15231 -0.00028 0.00000 -0.00043 -0.00097 1.15134 D7 -3.11676 0.00036 0.00000 0.08640 0.08622 -3.03053 D8 -0.97363 0.00058 0.00000 0.09896 0.09941 -0.87422 D9 1.05265 0.00010 0.00000 0.08521 0.08560 1.13826 D10 0.37764 0.00079 0.00000 0.10798 0.10740 0.48504 D11 2.52077 0.00100 0.00000 0.12054 0.12058 2.64135 D12 -1.73613 0.00052 0.00000 0.10679 0.10678 -1.62935 D13 -1.33592 -0.00015 0.00000 0.07521 0.07506 -1.26087 D14 0.80720 0.00007 0.00000 0.08777 0.08824 0.89544 D15 2.83349 -0.00041 0.00000 0.07402 0.07443 2.90792 D16 0.82726 0.00041 0.00000 0.04343 0.04379 0.87105 D17 3.07490 0.00010 0.00000 0.01919 0.01889 3.09379 D18 -1.27348 0.00058 0.00000 0.02812 0.02812 -1.24536 D19 2.94348 0.00102 0.00000 0.04485 0.04545 2.98893 D20 -1.09207 0.00070 0.00000 0.02060 0.02056 -1.07151 D21 0.84274 0.00119 0.00000 0.02954 0.02979 0.87253 D22 -1.20878 0.00036 0.00000 0.03057 0.03098 -1.17780 D23 1.03886 0.00004 0.00000 0.00632 0.00608 1.04494 D24 2.97367 0.00053 0.00000 0.01526 0.01532 2.98898 D25 -2.91675 -0.00009 0.00000 -0.02293 -0.02299 -2.93974 D26 0.05685 -0.00045 0.00000 -0.02500 -0.02492 0.03193 D27 0.04881 -0.00010 0.00000 -0.02608 -0.02602 0.02280 D28 3.02241 -0.00047 0.00000 -0.02815 -0.02795 2.99446 D29 -2.95652 0.00003 0.00000 0.00727 0.00713 -2.94939 D30 0.57807 0.00085 0.00000 0.01389 0.01342 0.59149 D31 -1.18086 0.00084 0.00000 0.02577 0.02597 -1.15489 D32 0.01650 -0.00038 0.00000 0.00490 0.00489 0.02139 D33 -2.73210 0.00044 0.00000 0.01152 0.01118 -2.72092 D34 1.79215 0.00043 0.00000 0.02340 0.02373 1.81588 D35 1.39274 -0.00034 0.00000 0.06976 0.06978 1.46252 D36 -2.86731 -0.00049 0.00000 0.06395 0.06427 -2.80303 D37 -0.70200 -0.00052 0.00000 0.06229 0.06273 -0.63927 D38 -1.36858 0.00036 0.00000 0.07556 0.07535 -1.29323 D39 0.65456 0.00021 0.00000 0.06975 0.06984 0.72440 D40 2.81986 0.00018 0.00000 0.06808 0.06830 2.88816 D41 3.13468 0.00092 0.00000 0.08624 0.08649 -3.06201 D42 -1.12536 0.00078 0.00000 0.08043 0.08098 -1.04438 D43 1.03994 0.00074 0.00000 0.07877 0.07944 1.11938 D44 0.93861 -0.00029 0.00000 0.00284 0.00277 0.94138 D45 -3.10101 -0.00030 0.00000 -0.00191 -0.00225 -3.10326 D46 -0.97588 -0.00095 0.00000 -0.01049 -0.01080 -0.98668 D47 3.05783 0.00019 0.00000 0.00618 0.00650 3.06433 D48 -0.98179 0.00018 0.00000 0.00142 0.00147 -0.98032 D49 1.14333 -0.00047 0.00000 -0.00716 -0.00707 1.13627 D50 -1.15893 -0.00023 0.00000 -0.00408 -0.00347 -1.16240 D51 1.08463 -0.00024 0.00000 -0.00883 -0.00849 1.07614 D52 -3.07343 -0.00089 0.00000 -0.01742 -0.01703 -3.09046 D53 0.22040 -0.00049 0.00000 -0.11523 -0.11549 0.10491 D54 -1.92433 -0.00059 0.00000 -0.12202 -0.12131 -2.04563 D55 2.32573 -0.00036 0.00000 -0.11811 -0.11814 2.20759 D56 -1.85795 -0.00025 0.00000 -0.12037 -0.12049 -1.97843 D57 2.28051 -0.00035 0.00000 -0.12716 -0.12630 2.15421 D58 0.24738 -0.00012 0.00000 -0.12324 -0.12313 0.12425 D59 2.38860 -0.00027 0.00000 -0.11736 -0.11776 2.27084 D60 0.24387 -0.00038 0.00000 -0.12414 -0.12358 0.12029 D61 -1.78925 -0.00014 0.00000 -0.12023 -0.12041 -1.90966 D62 -0.42503 -0.00026 0.00000 -0.08585 -0.08333 -0.50837 D63 1.75759 -0.00036 0.00000 -0.07538 -0.07456 1.68303 D64 -2.46721 -0.00012 0.00000 -0.07358 -0.07205 -2.53926 D65 -0.56637 -0.00038 0.00000 0.10185 0.10181 -0.46455 D66 -1.15550 0.00057 0.00000 -0.02808 -0.02916 -1.18466 D67 2.53891 0.00099 0.00000 -0.03222 -0.03324 2.50567 D68 0.09186 -0.00007 0.00000 -0.01454 -0.01462 0.07724 D69 -1.72516 0.00088 0.00000 -0.00476 -0.00451 -1.72967 D70 1.85209 0.00181 0.00000 0.01863 0.01888 1.87097 D71 1.88523 -0.00121 0.00000 -0.04865 -0.04924 1.83598 D72 0.06820 -0.00026 0.00000 -0.03888 -0.03913 0.02908 D73 -2.63772 0.00067 0.00000 -0.01549 -0.01574 -2.65346 D74 -1.75235 -0.00161 0.00000 -0.03945 -0.03987 -1.79221 D75 2.71381 -0.00065 0.00000 -0.02968 -0.02975 2.68407 D76 0.00788 0.00028 0.00000 -0.00629 -0.00636 0.00152 D77 -1.92209 -0.00092 0.00000 -0.01041 -0.01037 -1.93247 D78 1.23243 -0.00046 0.00000 -0.01595 -0.01594 1.21649 D79 2.68984 -0.00055 0.00000 0.00187 0.00179 2.69163 D80 -0.43882 -0.00009 0.00000 -0.00368 -0.00378 -0.44260 D81 0.00231 -0.00023 0.00000 0.00429 0.00436 0.00667 D82 -3.12636 0.00023 0.00000 -0.00126 -0.00120 -3.12756 D83 -1.21526 -0.00029 0.00000 0.00798 0.00812 -1.20714 D84 1.92627 -0.00019 0.00000 0.01217 0.01237 1.93863 D85 3.12602 -0.00035 0.00000 0.00218 0.00216 3.12817 D86 -0.01565 -0.00024 0.00000 0.00637 0.00641 -0.00924 D87 0.39586 0.00023 0.00000 0.02212 0.02204 0.41790 D88 -2.74580 0.00034 0.00000 0.02631 0.02629 -2.71951 D89 0.01705 0.00010 0.00000 -0.00367 -0.00366 0.01340 D90 -3.12460 0.00018 0.00000 -0.00035 -0.00030 -3.12489 D91 -0.01213 0.00008 0.00000 -0.00027 -0.00032 -0.01246 D92 3.11923 -0.00029 0.00000 0.00411 0.00407 3.12331 Item Value Threshold Converged? Maximum Force 0.004488 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.213134 0.001800 NO RMS Displacement 0.044652 0.001200 NO Predicted change in Energy=-1.055778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350826 1.078624 1.210056 2 1 0 2.348413 1.004128 0.747076 3 6 0 0.208890 0.996300 0.414529 4 1 0 0.293385 0.872706 -0.675951 5 6 0 -1.030064 0.854317 1.046093 6 1 0 -1.926007 0.596936 0.461191 7 6 0 -1.058313 0.841967 2.437414 8 1 0 -1.979855 0.552592 2.968583 9 6 0 -0.083654 1.672755 3.196583 10 1 0 -0.510766 2.713325 3.259692 11 1 0 0.007052 1.300419 4.251217 12 6 0 1.291917 1.738226 2.544935 13 1 0 2.062367 1.282505 3.222725 14 1 0 1.586449 2.816519 2.412244 15 1 0 2.221562 -0.794526 2.432724 16 6 0 1.232349 -0.933704 1.990327 17 6 0 0.017048 -1.018825 2.692875 18 1 0 -0.109201 -0.932325 3.774215 19 6 0 -0.907060 -1.848566 1.874697 20 8 0 -2.054592 -2.243552 2.006860 21 8 0 -0.246255 -2.239778 0.692823 22 6 0 1.059312 -1.712179 0.730923 23 8 0 1.776852 -1.978780 -0.219743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102306 0.000000 3 C 1.394152 2.165227 0.000000 4 H 2.172005 2.503081 1.100709 0.000000 5 C 2.397048 3.394991 1.397870 2.171932 0.000000 6 H 3.395653 4.303277 2.172430 2.508952 1.100485 7 C 2.714105 3.806484 2.392004 3.394270 1.391663 8 H 3.802968 4.885988 3.392738 4.307286 2.165435 9 C 2.521312 3.515977 2.878020 3.972248 2.488000 10 H 3.215398 4.172469 3.400152 4.418576 2.936938 11 H 3.332204 4.224780 3.854012 4.953979 3.398152 12 C 1.490117 2.210742 2.502406 3.481422 2.901624 13 H 2.144457 2.507620 3.376871 4.300803 3.805812 14 H 2.126277 2.576458 3.033436 3.871353 3.544397 15 H 2.400373 2.468331 3.366158 4.020122 3.900577 16 C 2.161556 2.558606 2.693608 3.354669 3.034322 17 C 2.894306 3.648799 3.047687 3.873401 2.704995 18 H 3.570786 4.353538 3.886936 4.819148 3.388618 19 C 3.756094 4.472974 3.386842 3.918187 2.829715 20 O 4.823757 5.614351 4.260929 4.735138 3.401401 21 O 3.718869 4.154295 3.279757 3.442718 3.211321 22 C 2.846600 3.006721 2.856428 3.040981 3.324414 23 O 3.401991 3.187344 3.422267 3.246502 4.184204 6 7 8 9 10 6 H 0.000000 7 C 2.172185 0.000000 8 H 2.508362 1.102324 0.000000 9 C 3.469008 1.488794 2.214121 0.000000 10 H 3.783334 2.116112 2.629018 1.126585 0.000000 11 H 4.312296 2.152920 2.480362 1.122103 1.802100 12 C 3.999946 2.517623 3.505667 1.523525 2.170567 13 H 4.899306 3.247989 4.115449 2.181372 2.944423 14 H 4.590261 3.300644 4.260681 2.170858 2.264316 15 H 4.798482 3.665475 4.444522 3.461933 4.522667 16 C 3.828358 2.932580 3.672100 3.159200 4.236810 17 C 3.371433 2.164304 2.555972 2.740159 3.811669 18 H 4.076218 2.415774 2.520589 2.668474 3.703614 19 C 3.002787 2.752906 2.848339 3.850335 4.783943 20 O 3.236357 3.270838 2.957857 4.542852 5.340751 21 O 3.304870 3.633206 3.997722 4.647921 5.584981 22 C 3.783767 3.730966 4.401459 4.340925 5.333376 23 O 4.561705 4.801589 5.539505 5.335399 6.273398 11 12 13 14 15 11 H 0.000000 12 C 2.180356 0.000000 13 H 2.298355 1.122797 0.000000 14 H 2.859174 1.125642 1.799048 0.000000 15 H 3.549615 2.700309 2.227892 3.666529 0.000000 16 C 3.406505 2.729533 2.668205 3.790457 1.092532 17 C 2.794177 3.041137 3.124131 4.153509 2.231113 18 H 2.286086 3.256702 3.150448 4.334054 2.692776 19 C 4.049636 4.260258 4.520872 5.316912 3.348233 20 O 4.674104 5.229074 5.555247 6.247066 4.535033 21 O 5.025866 4.649819 4.912903 5.646357 3.347555 22 C 4.751365 3.905131 4.022851 4.859405 2.255890 23 O 5.820208 4.657762 4.750588 5.473436 2.938674 16 17 18 19 20 16 C 0.000000 17 C 1.406334 0.000000 18 H 2.232043 1.092117 0.000000 19 C 2.329681 1.487232 2.254827 0.000000 20 O 3.538356 2.502452 2.937245 1.220783 0.000000 21 O 2.361274 2.358021 3.350104 1.409446 2.235351 22 C 1.490659 2.327296 3.351899 2.278912 3.406871 23 O 2.504612 3.535784 4.539160 3.406908 4.439351 21 22 23 21 O 0.000000 22 C 1.408657 0.000000 23 O 2.234694 1.220535 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.302253 1.382875 0.252664 2 1 0 1.171725 2.468866 0.116047 3 6 0 0.819575 0.765751 1.405851 4 1 0 0.321701 1.355613 2.190545 5 6 0 0.784613 -0.631133 1.444997 6 1 0 0.241288 -1.151386 2.248242 7 6 0 1.270567 -1.329517 0.343710 8 1 0 1.096271 -2.414508 0.256909 9 6 0 2.416478 -0.774143 -0.427624 10 1 0 3.358942 -1.084368 0.105963 11 1 0 2.460117 -1.238060 -1.448404 12 6 0 2.387666 0.744643 -0.544195 13 1 0 2.290045 1.047489 -1.620963 14 1 0 3.370676 1.160872 -0.187102 15 1 0 0.097014 1.383970 -1.823194 16 6 0 -0.295292 0.724071 -1.045855 17 6 0 -0.249516 -0.681494 -1.054011 18 1 0 0.206283 -1.306588 -1.824870 19 6 0 -1.410354 -1.164224 -0.259475 20 8 0 -1.849863 -2.262465 0.042206 21 8 0 -2.128528 -0.052015 0.224008 22 6 0 -1.488196 1.113284 -0.241145 23 8 0 -2.001713 2.174160 0.075951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591128 0.8711643 0.6584381 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6758298197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001092 -0.005601 0.003111 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511381530836E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.001765975 0.001067798 -0.002222385 2 1 0.000070992 0.000241566 0.000006574 3 6 0.001688822 -0.000304801 0.000337888 4 1 -0.000008958 0.000000796 -0.000008017 5 6 0.000201918 0.000878382 -0.001043752 6 1 -0.000124464 0.000168740 -0.000143482 7 6 -0.001041536 0.000777096 0.000759355 8 1 -0.000108749 0.000174559 0.000127404 9 6 0.001143766 0.000376781 0.000567891 10 1 0.000163989 -0.000017029 0.000264865 11 1 0.000275004 -0.000221717 -0.000211043 12 6 0.000330962 -0.000519918 0.000524929 13 1 -0.000172636 0.000262174 0.000691295 14 1 -0.000356651 -0.000000469 -0.000398182 15 1 0.000450652 -0.000079309 -0.000516918 16 6 -0.000103468 -0.000362932 0.000088595 17 6 -0.001080839 -0.000719719 0.000715379 18 1 -0.000270563 0.000093744 0.000200843 19 6 -0.000166102 -0.001628828 -0.000040560 20 8 -0.000109228 -0.000197720 0.000033583 21 8 0.000190406 -0.000251248 0.000103980 22 6 0.000751328 0.000335308 0.000063802 23 8 0.000041331 -0.000073252 0.000097954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222385 RMS 0.000621559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544480 RMS 0.000405733 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03593 0.00201 0.00585 0.01046 0.01137 Eigenvalues --- 0.01255 0.01392 0.01423 0.01754 0.01908 Eigenvalues --- 0.02039 0.02205 0.02474 0.02622 0.03288 Eigenvalues --- 0.03455 0.03581 0.03761 0.03777 0.03850 Eigenvalues --- 0.04368 0.04515 0.05071 0.05168 0.05802 Eigenvalues --- 0.06446 0.07458 0.07793 0.08559 0.09253 Eigenvalues --- 0.10613 0.10756 0.11010 0.11222 0.12557 Eigenvalues --- 0.13244 0.15577 0.16014 0.20881 0.27726 Eigenvalues --- 0.28304 0.29394 0.30910 0.31408 0.32048 Eigenvalues --- 0.32845 0.34081 0.34113 0.34679 0.35480 Eigenvalues --- 0.35937 0.36283 0.36878 0.37553 0.38615 Eigenvalues --- 0.39500 0.41529 0.46800 0.49802 0.54320 Eigenvalues --- 0.64295 1.17105 1.180601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D30 1 0.49048 0.45435 0.16632 -0.16540 -0.15770 D67 D10 D4 D37 D87 1 -0.15667 -0.14803 0.14338 0.14231 -0.13541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00569 -0.00043 0.00065 -0.03593 2 R2 0.05185 -0.11657 -0.00097 0.00201 3 R3 0.02421 -0.01898 0.00011 0.00585 4 R4 -0.30514 0.45435 0.00023 0.01046 5 R5 -0.00198 0.00132 -0.00009 0.01137 6 R6 -0.03201 0.10695 -0.00013 0.01255 7 R7 -0.00198 0.00110 -0.00009 0.01392 8 R8 0.04873 -0.11564 -0.00016 0.01423 9 R9 0.00568 -0.00098 0.00045 0.01754 10 R10 0.01495 -0.01504 -0.00005 0.01908 11 R11 -0.27506 0.49048 -0.00030 0.02039 12 R12 -0.00220 0.00242 -0.00009 0.02205 13 R13 -0.00130 -0.00170 0.00051 0.02474 14 R14 0.00217 0.01438 0.00013 0.02622 15 R15 0.00006 -0.00311 0.00019 0.03288 16 R16 -0.00140 0.00348 -0.00012 0.03455 17 R17 0.28761 0.12404 -0.00036 0.03581 18 R18 0.00603 -0.00571 0.00022 0.03761 19 R19 0.05989 -0.13008 0.00010 0.03777 20 R20 0.00301 0.00444 0.00022 0.03850 21 R21 0.00986 -0.00227 -0.00012 0.04368 22 R22 0.00515 -0.00394 -0.00082 0.04515 23 R23 0.00095 -0.00241 0.00018 0.05071 24 R24 -0.00138 0.00847 -0.00046 0.05168 25 R25 -0.00258 0.00900 -0.00029 0.05802 26 R26 0.00095 -0.00262 0.00033 0.06446 27 A1 -0.01224 0.01757 0.00010 0.07458 28 A2 0.00543 0.01177 -0.00013 0.07793 29 A3 -0.01628 -0.00771 0.00012 0.08559 30 A4 -0.05246 0.02535 -0.00013 0.09253 31 A5 0.07460 -0.07291 -0.00014 0.10613 32 A6 0.09811 -0.06393 0.00011 0.10756 33 A7 -0.00667 0.02283 0.00003 0.11010 34 A8 -0.01752 0.02360 -0.00066 0.11222 35 A9 0.02473 -0.04212 -0.00010 0.12557 36 A10 0.02611 -0.04199 -0.00018 0.13244 37 A11 -0.02084 0.02705 0.00033 0.15577 38 A12 -0.00468 0.02058 -0.00084 0.16014 39 A13 -0.01505 0.01340 -0.00119 0.20881 40 A14 -0.04124 0.03526 -0.00146 0.27726 41 A15 0.06766 -0.07451 0.00066 0.28304 42 A16 -0.00109 0.01225 0.00016 0.29394 43 A17 0.03247 -0.02822 0.00036 0.30910 44 A18 0.04676 -0.05318 -0.00054 0.31408 45 A19 0.00272 -0.01285 -0.00001 0.32048 46 A20 0.00171 0.00304 0.00035 0.32845 47 A21 -0.01397 0.01671 -0.00120 0.34081 48 A22 0.00284 0.00199 -0.00041 0.34113 49 A23 0.00263 -0.02074 0.00044 0.34679 50 A24 0.00504 0.00991 -0.00019 0.35480 51 A25 -0.01807 0.02728 0.00080 0.35937 52 A26 0.01088 0.02570 0.00001 0.36283 53 A27 0.00129 -0.03929 -0.00103 0.36878 54 A28 0.00350 -0.00085 0.00037 0.37553 55 A29 0.00340 -0.02914 0.00085 0.38615 56 A30 0.00005 0.01447 0.00154 0.39500 57 A31 -0.10414 0.02879 0.00042 0.41529 58 A32 -0.02834 0.01420 -0.00150 0.46800 59 A33 0.06787 -0.05804 0.00214 0.49802 60 A34 -0.01724 0.01789 -0.00050 0.54320 61 A35 0.12173 -0.10358 0.00204 0.64295 62 A36 -0.04342 0.03540 -0.00025 1.17105 63 A37 -0.03427 0.01880 0.00035 1.18060 64 A38 -0.00653 0.01538 0.000001000.00000 65 A39 0.02779 -0.02898 0.000001000.00000 66 A40 0.04574 -0.03537 0.000001000.00000 67 A41 0.10363 -0.11260 0.000001000.00000 68 A42 -0.04658 0.02505 0.000001000.00000 69 A43 -0.01374 0.03352 0.000001000.00000 70 A44 -0.01980 0.02080 0.000001000.00000 71 A45 -0.00475 0.01352 0.000001000.00000 72 A46 0.00821 -0.02353 0.000001000.00000 73 A47 -0.00348 0.00998 0.000001000.00000 74 A48 0.00701 -0.00804 0.000001000.00000 75 A49 0.00511 -0.01646 0.000001000.00000 76 A50 -0.00318 0.00820 0.000001000.00000 77 A51 -0.00195 0.00824 0.000001000.00000 78 D1 0.00059 -0.04331 0.000001000.00000 79 D2 0.00658 -0.02069 0.000001000.00000 80 D3 -0.17322 0.12075 0.000001000.00000 81 D4 -0.16724 0.14338 0.000001000.00000 82 D5 -0.02300 0.00622 0.000001000.00000 83 D6 -0.01701 0.02884 0.000001000.00000 84 D7 0.03424 0.01144 0.000001000.00000 85 D8 0.03415 0.04931 0.000001000.00000 86 D9 0.04063 0.05853 0.000001000.00000 87 D10 0.20522 -0.14803 0.000001000.00000 88 D11 0.20513 -0.11017 0.000001000.00000 89 D12 0.21161 -0.10094 0.000001000.00000 90 D13 0.06788 -0.02831 0.000001000.00000 91 D14 0.06779 0.00955 0.000001000.00000 92 D15 0.07427 0.01878 0.000001000.00000 93 D16 0.03336 -0.03527 0.000001000.00000 94 D17 0.00799 -0.01479 0.000001000.00000 95 D18 0.04316 -0.03296 0.000001000.00000 96 D19 0.03437 -0.03544 0.000001000.00000 97 D20 0.00900 -0.01496 0.000001000.00000 98 D21 0.04417 -0.03313 0.000001000.00000 99 D22 0.01073 -0.03308 0.000001000.00000 100 D23 -0.01464 -0.01260 0.000001000.00000 101 D24 0.02053 -0.03077 0.000001000.00000 102 D25 -0.02264 -0.02227 0.000001000.00000 103 D26 -0.01927 0.01696 0.000001000.00000 104 D27 -0.02001 0.00718 0.000001000.00000 105 D28 -0.01663 0.04640 0.000001000.00000 106 D29 -0.00415 0.01723 0.000001000.00000 107 D30 0.15826 -0.15770 0.000001000.00000 108 D31 0.07243 -0.05898 0.000001000.00000 109 D32 0.00236 0.05031 0.000001000.00000 110 D33 0.16477 -0.12462 0.000001000.00000 111 D34 0.07894 -0.02591 0.000001000.00000 112 D35 -0.10927 0.11785 0.000001000.00000 113 D36 -0.10349 0.11461 0.000001000.00000 114 D37 -0.10586 0.14231 0.000001000.00000 115 D38 0.05040 -0.05120 0.000001000.00000 116 D39 0.05618 -0.05444 0.000001000.00000 117 D40 0.05381 -0.02674 0.000001000.00000 118 D41 -0.01106 0.00662 0.000001000.00000 119 D42 -0.00528 0.00339 0.000001000.00000 120 D43 -0.00764 0.03109 0.000001000.00000 121 D44 -0.01695 -0.00007 0.000001000.00000 122 D45 -0.04119 0.00487 0.000001000.00000 123 D46 -0.05001 0.01545 0.000001000.00000 124 D47 -0.00988 -0.00948 0.000001000.00000 125 D48 -0.03412 -0.00454 0.000001000.00000 126 D49 -0.04294 0.00603 0.000001000.00000 127 D50 0.00420 -0.01266 0.000001000.00000 128 D51 -0.02004 -0.00772 0.000001000.00000 129 D52 -0.02886 0.00285 0.000001000.00000 130 D53 -0.06947 0.00915 0.000001000.00000 131 D54 -0.07330 -0.04358 0.000001000.00000 132 D55 -0.07733 -0.04365 0.000001000.00000 133 D56 -0.06578 0.02902 0.000001000.00000 134 D57 -0.06962 -0.02371 0.000001000.00000 135 D58 -0.07364 -0.02378 0.000001000.00000 136 D59 -0.07361 0.03304 0.000001000.00000 137 D60 -0.07744 -0.01970 0.000001000.00000 138 D61 -0.08146 -0.01977 0.000001000.00000 139 D62 0.00034 -0.05974 0.000001000.00000 140 D63 -0.01256 -0.00752 0.000001000.00000 141 D64 -0.00665 -0.03434 0.000001000.00000 142 D65 0.11399 -0.05950 0.000001000.00000 143 D66 -0.06700 0.01132 0.000001000.00000 144 D67 0.13303 -0.15667 0.000001000.00000 145 D68 0.00441 0.00524 0.000001000.00000 146 D69 -0.05588 0.06381 0.000001000.00000 147 D70 0.12634 -0.11906 0.000001000.00000 148 D71 0.06064 -0.04110 0.000001000.00000 149 D72 0.00035 0.01746 0.000001000.00000 150 D73 0.18257 -0.16540 0.000001000.00000 151 D74 -0.12226 0.10775 0.000001000.00000 152 D75 -0.18255 0.16632 0.000001000.00000 153 D76 -0.00033 -0.01655 0.000001000.00000 154 D77 -0.03016 -0.00387 0.000001000.00000 155 D78 -0.02574 0.00011 0.000001000.00000 156 D79 -0.17784 0.12467 0.000001000.00000 157 D80 -0.17342 0.12866 0.000001000.00000 158 D81 -0.00258 -0.02066 0.000001000.00000 159 D82 0.00184 -0.01667 0.000001000.00000 160 D83 0.06297 -0.02793 0.000001000.00000 161 D84 0.06859 -0.01677 0.000001000.00000 162 D85 -0.00250 0.03750 0.000001000.00000 163 D86 0.00312 0.04865 0.000001000.00000 164 D87 0.17732 -0.13541 0.000001000.00000 165 D88 0.18294 -0.12426 0.000001000.00000 166 D89 -0.00460 -0.06167 0.000001000.00000 167 D90 -0.00015 -0.05288 0.000001000.00000 168 D91 0.00445 0.05126 0.000001000.00000 169 D92 0.00094 0.04813 0.000001000.00000 RFO step: Lambda0=1.164795051D-05 Lambda=-5.09175364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03396504 RMS(Int)= 0.00074008 Iteration 2 RMS(Cart)= 0.00095561 RMS(Int)= 0.00020424 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00020424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08306 0.00005 0.00000 0.00028 0.00028 2.08334 R2 2.63457 -0.00142 0.00000 -0.00472 -0.00473 2.62984 R3 2.81591 0.00076 0.00000 -0.00018 -0.00044 2.81547 R4 4.08475 0.00154 0.00000 0.01680 0.01677 4.10151 R5 2.08004 0.00001 0.00000 0.00003 0.00003 2.08007 R6 2.64159 0.00037 0.00000 -0.00159 -0.00151 2.64008 R7 2.07962 0.00014 0.00000 0.00010 0.00010 2.07971 R8 2.62986 0.00144 0.00000 0.00503 0.00512 2.63498 R9 2.08309 0.00011 0.00000 0.00025 0.00025 2.08334 R10 2.81341 0.00088 0.00000 0.00375 0.00376 2.81717 R11 4.08994 0.00153 0.00000 -0.02435 -0.02448 4.06546 R12 2.12894 -0.00006 0.00000 -0.00080 -0.00080 2.12814 R13 2.12047 -0.00010 0.00000 0.00029 0.00029 2.12075 R14 2.87904 -0.00059 0.00000 0.00036 0.00044 2.87949 R15 2.12178 0.00004 0.00000 -0.00032 -0.00028 2.12150 R16 2.12715 -0.00005 0.00000 0.00089 0.00089 2.12804 R17 4.21011 -0.00022 0.00000 0.03529 0.03556 4.24567 R18 2.06459 0.00014 0.00000 0.00005 0.00003 2.06462 R19 2.65759 0.00144 0.00000 0.00412 0.00390 2.66149 R20 2.81694 -0.00038 0.00000 -0.00255 -0.00256 2.81438 R21 2.06380 0.00024 0.00000 0.00148 0.00148 2.06528 R22 2.81046 0.00105 0.00000 0.00354 0.00352 2.81398 R23 2.30695 0.00017 0.00000 -0.00025 -0.00025 2.30669 R24 2.66347 0.00022 0.00000 -0.00223 -0.00220 2.66126 R25 2.66198 0.00020 0.00000 0.00088 0.00092 2.66289 R26 2.30648 -0.00004 0.00000 -0.00001 -0.00001 2.30647 A1 2.09165 -0.00009 0.00000 0.00228 0.00233 2.09398 A2 2.02856 -0.00027 0.00000 -0.00345 -0.00337 2.02519 A3 1.70954 0.00006 0.00000 0.00357 0.00370 1.71325 A4 2.10010 0.00030 0.00000 -0.00017 -0.00028 2.09982 A5 1.67711 0.00059 0.00000 0.00460 0.00481 1.68192 A6 1.65746 -0.00054 0.00000 -0.00478 -0.00524 1.65222 A7 2.10490 0.00005 0.00000 0.00229 0.00242 2.10732 A8 2.06481 0.00001 0.00000 -0.00164 -0.00197 2.06284 A9 2.09930 -0.00001 0.00000 0.00108 0.00123 2.10053 A10 2.10041 -0.00008 0.00000 0.00064 0.00075 2.10117 A11 2.06075 0.00005 0.00000 0.00152 0.00130 2.06205 A12 2.10920 0.00002 0.00000 -0.00210 -0.00199 2.10721 A13 2.09560 0.00024 0.00000 -0.00330 -0.00337 2.09223 A14 2.08467 -0.00047 0.00000 0.00632 0.00621 2.09088 A15 1.68660 0.00040 0.00000 0.01525 0.01553 1.70214 A16 2.03541 0.00018 0.00000 -0.00437 -0.00414 2.03127 A17 1.70399 -0.00021 0.00000 0.00308 0.00309 1.70708 A18 1.66524 -0.00010 0.00000 -0.01532 -0.01582 1.64943 A19 1.87108 0.00009 0.00000 0.00462 0.00503 1.87611 A20 1.92519 0.00016 0.00000 -0.00351 -0.00336 1.92183 A21 1.97900 -0.00011 0.00000 0.00070 -0.00023 1.97877 A22 1.85926 0.00001 0.00000 -0.00155 -0.00169 1.85757 A23 1.90347 -0.00024 0.00000 0.00019 0.00034 1.90381 A24 1.92120 0.00009 0.00000 -0.00041 -0.00002 1.92118 A25 1.98213 0.00027 0.00000 0.00126 0.00070 1.98283 A26 1.91132 0.00033 0.00000 0.00962 0.00928 1.92060 A27 1.88398 -0.00027 0.00000 -0.00887 -0.00861 1.87537 A28 1.92187 -0.00026 0.00000 -0.00324 -0.00262 1.91925 A29 1.90480 -0.00013 0.00000 -0.00169 -0.00165 1.90315 A30 1.85503 0.00004 0.00000 0.00287 0.00284 1.85787 A31 1.78582 0.00005 0.00000 -0.03005 -0.03073 1.75509 A32 1.76976 0.00025 0.00000 0.02609 0.02540 1.79516 A33 1.54874 -0.00022 0.00000 -0.00211 -0.00210 1.54664 A34 1.85881 0.00021 0.00000 0.00773 0.00755 1.86635 A35 1.75948 0.00027 0.00000 0.00382 0.00394 1.76342 A36 2.19921 0.00027 0.00000 0.00629 0.00597 2.20518 A37 2.11033 -0.00053 0.00000 -0.01227 -0.01201 2.09832 A38 1.86517 0.00013 0.00000 0.00110 0.00113 1.86629 A39 1.89480 -0.00067 0.00000 -0.00709 -0.00742 1.88738 A40 1.56213 -0.00026 0.00000 -0.00191 -0.00176 1.56037 A41 1.67700 0.00145 0.00000 0.03524 0.03545 1.71245 A42 2.20153 0.00029 0.00000 -0.00107 -0.00126 2.20026 A43 1.87119 -0.00040 0.00000 -0.00289 -0.00282 1.86838 A44 2.11421 -0.00007 0.00000 -0.00710 -0.00728 2.10693 A45 2.35326 0.00017 0.00000 -0.00195 -0.00192 2.35134 A46 1.90164 -0.00020 0.00000 0.00099 0.00094 1.90258 A47 2.02827 0.00004 0.00000 0.00095 0.00098 2.02925 A48 1.88377 0.00036 0.00000 0.00044 0.00044 1.88421 A49 1.90290 0.00011 0.00000 0.00038 0.00034 1.90324 A50 2.35165 -0.00010 0.00000 0.00058 0.00059 2.35224 A51 2.02861 -0.00002 0.00000 -0.00098 -0.00096 2.02765 D1 -0.01638 0.00015 0.00000 -0.00167 -0.00157 -0.01794 D2 2.94556 0.00043 0.00000 0.00924 0.00942 2.95499 D3 2.73779 -0.00005 0.00000 -0.00639 -0.00619 2.73160 D4 -0.58346 0.00023 0.00000 0.00452 0.00480 -0.57866 D5 -1.81060 -0.00026 0.00000 -0.00924 -0.00947 -1.82007 D6 1.15134 0.00002 0.00000 0.00167 0.00152 1.15286 D7 -3.03053 0.00001 0.00000 0.04643 0.04647 -2.98406 D8 -0.87422 0.00011 0.00000 0.05040 0.05064 -0.82359 D9 1.13826 0.00018 0.00000 0.05402 0.05414 1.19240 D10 0.48504 0.00017 0.00000 0.04979 0.04973 0.53477 D11 2.64135 0.00027 0.00000 0.05376 0.05389 2.69525 D12 -1.62935 0.00034 0.00000 0.05738 0.05740 -1.57196 D13 -1.26087 -0.00026 0.00000 0.04733 0.04732 -1.21355 D14 0.89544 -0.00016 0.00000 0.05130 0.05149 0.94693 D15 2.90792 -0.00008 0.00000 0.05492 0.05499 2.96291 D16 0.87105 -0.00023 0.00000 0.01413 0.01437 0.88542 D17 3.09379 0.00003 0.00000 0.02159 0.02148 3.11527 D18 -1.24536 0.00034 0.00000 0.02677 0.02675 -1.21861 D19 2.98893 -0.00017 0.00000 0.01828 0.01869 3.00762 D20 -1.07151 0.00009 0.00000 0.02574 0.02580 -1.04571 D21 0.87253 0.00040 0.00000 0.03092 0.03106 0.90359 D22 -1.17780 0.00015 0.00000 0.01803 0.01826 -1.15954 D23 1.04494 0.00040 0.00000 0.02549 0.02537 1.07031 D24 2.98898 0.00071 0.00000 0.03067 0.03064 3.01962 D25 -2.93974 -0.00033 0.00000 -0.03135 -0.03139 -2.97113 D26 0.03193 -0.00040 0.00000 -0.03113 -0.03115 0.00077 D27 0.02280 -0.00004 0.00000 -0.02035 -0.02032 0.00248 D28 2.99446 -0.00011 0.00000 -0.02012 -0.02008 2.97438 D29 -2.94939 0.00003 0.00000 -0.00067 -0.00068 -2.95006 D30 0.59149 0.00011 0.00000 0.00413 0.00391 0.59540 D31 -1.15489 0.00009 0.00000 0.01161 0.01175 -1.14314 D32 0.02139 -0.00005 0.00000 -0.00016 -0.00015 0.02123 D33 -2.72092 0.00003 0.00000 0.00464 0.00443 -2.71649 D34 1.81588 0.00001 0.00000 0.01211 0.01228 1.82816 D35 1.46252 -0.00002 0.00000 0.05476 0.05483 1.51735 D36 -2.80303 0.00013 0.00000 0.05367 0.05388 -2.74915 D37 -0.63927 0.00029 0.00000 0.05094 0.05110 -0.58817 D38 -1.29323 0.00004 0.00000 0.05927 0.05920 -1.23404 D39 0.72440 0.00019 0.00000 0.05818 0.05824 0.78264 D40 2.88816 0.00035 0.00000 0.05545 0.05547 2.94362 D41 -3.06201 0.00029 0.00000 0.06476 0.06478 -2.99724 D42 -1.04438 0.00044 0.00000 0.06367 0.06382 -0.98056 D43 1.11938 0.00060 0.00000 0.06094 0.06105 1.18043 D44 0.94138 -0.00020 0.00000 0.01905 0.01910 0.96048 D45 -3.10326 -0.00016 0.00000 0.01529 0.01515 -3.08811 D46 -0.98668 -0.00019 0.00000 0.00984 0.00982 -0.97685 D47 3.06433 0.00009 0.00000 0.01981 0.01998 3.08431 D48 -0.98032 0.00013 0.00000 0.01605 0.01604 -0.96427 D49 1.13627 0.00011 0.00000 0.01060 0.01071 1.14698 D50 -1.16240 0.00022 0.00000 0.01280 0.01313 -1.14926 D51 1.07614 0.00026 0.00000 0.00903 0.00919 1.08533 D52 -3.09046 0.00024 0.00000 0.00358 0.00386 -3.08660 D53 0.10491 -0.00003 0.00000 -0.07062 -0.07057 0.03434 D54 -2.04563 -0.00046 0.00000 -0.08166 -0.08124 -2.12687 D55 2.20759 -0.00028 0.00000 -0.08230 -0.08223 2.12536 D56 -1.97843 0.00010 0.00000 -0.07703 -0.07702 -2.05545 D57 2.15421 -0.00033 0.00000 -0.08807 -0.08768 2.06653 D58 0.12425 -0.00015 0.00000 -0.08871 -0.08867 0.03558 D59 2.27084 0.00017 0.00000 -0.07504 -0.07516 2.19567 D60 0.12029 -0.00026 0.00000 -0.08607 -0.08583 0.03446 D61 -1.90966 -0.00008 0.00000 -0.08672 -0.08682 -1.99648 D62 -0.50837 -0.00005 0.00000 -0.05482 -0.05438 -0.56275 D63 1.68303 0.00035 0.00000 -0.04872 -0.04877 1.63425 D64 -2.53926 0.00008 0.00000 -0.05079 -0.05050 -2.58975 D65 -0.46455 -0.00040 0.00000 0.06108 0.06056 -0.40399 D66 -1.18466 0.00012 0.00000 -0.03409 -0.03412 -1.21877 D67 2.50567 0.00040 0.00000 -0.02258 -0.02266 2.48301 D68 0.07724 -0.00050 0.00000 -0.02990 -0.02990 0.04734 D69 -1.72967 0.00026 0.00000 -0.02088 -0.02075 -1.75042 D70 1.87097 0.00070 0.00000 0.00580 0.00590 1.87688 D71 1.83598 -0.00050 0.00000 -0.02375 -0.02394 1.81204 D72 0.02908 0.00025 0.00000 -0.01473 -0.01479 0.01429 D73 -2.65346 0.00070 0.00000 0.01195 0.01186 -2.64160 D74 -1.79221 -0.00094 0.00000 -0.03777 -0.03789 -1.83011 D75 2.68407 -0.00018 0.00000 -0.02875 -0.02874 2.65532 D76 0.00152 0.00027 0.00000 -0.00208 -0.00209 -0.00057 D77 -1.93247 -0.00064 0.00000 -0.00963 -0.00953 -1.94200 D78 1.21649 -0.00019 0.00000 -0.00583 -0.00574 1.21075 D79 2.69163 -0.00041 0.00000 -0.00648 -0.00649 2.68514 D80 -0.44260 0.00003 0.00000 -0.00268 -0.00270 -0.44530 D81 0.00667 -0.00026 0.00000 0.00069 0.00068 0.00736 D82 -3.12756 0.00018 0.00000 0.00449 0.00447 -3.12309 D83 -1.20714 -0.00037 0.00000 0.00561 0.00555 -1.20159 D84 1.93863 -0.00046 0.00000 0.00774 0.00765 1.94628 D85 3.12817 -0.00010 0.00000 0.00068 0.00074 3.12892 D86 -0.00924 -0.00019 0.00000 0.00281 0.00284 -0.00640 D87 0.41790 0.00020 0.00000 0.02390 0.02385 0.44175 D88 -2.71951 0.00011 0.00000 0.02603 0.02595 -2.69356 D89 0.01340 0.00003 0.00000 -0.00235 -0.00240 0.01100 D90 -3.12489 -0.00004 0.00000 -0.00066 -0.00072 -3.12561 D91 -0.01246 0.00014 0.00000 0.00106 0.00109 -0.01136 D92 3.12331 -0.00022 0.00000 -0.00195 -0.00190 3.12141 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.163604 0.001800 NO RMS Displacement 0.034085 0.001200 NO Predicted change in Energy=-2.873107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346203 1.082430 1.194715 2 1 0 2.343503 0.999232 0.732243 3 6 0 0.204104 1.004568 0.403363 4 1 0 0.282810 0.876981 -0.687107 5 6 0 -1.033508 0.885652 1.040531 6 1 0 -1.940085 0.661129 0.458387 7 6 0 -1.055264 0.852563 2.434338 8 1 0 -1.983522 0.579568 2.962753 9 6 0 -0.060808 1.647560 3.209881 10 1 0 -0.486153 2.681349 3.346267 11 1 0 0.060448 1.215911 4.238682 12 6 0 1.295680 1.753567 2.523918 13 1 0 2.097100 1.341724 3.193584 14 1 0 1.542079 2.840543 2.362985 15 1 0 2.197373 -0.779273 2.459397 16 6 0 1.214248 -0.926312 2.006069 17 6 0 -0.014893 -1.013320 2.688148 18 1 0 -0.158221 -0.933118 3.768637 19 6 0 -0.912463 -1.868401 1.863157 20 8 0 -2.057936 -2.273853 1.979285 21 8 0 -0.222473 -2.273349 0.704199 22 6 0 1.076091 -1.728929 0.759171 23 8 0 1.816341 -2.007140 -0.170518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102456 0.000000 3 C 1.391650 2.164536 0.000000 4 H 2.171237 2.505186 1.100726 0.000000 5 C 2.392806 3.392955 1.397072 2.171981 0.000000 6 H 3.394018 4.305628 2.172217 2.509982 1.100538 7 C 2.712296 3.803979 2.394572 3.396242 1.394370 8 H 3.803406 4.886148 3.393643 4.306529 2.165907 9 C 2.521893 3.512795 2.891394 3.987277 2.496543 10 H 3.247037 4.203522 3.456694 4.484992 2.973306 11 H 3.307071 4.189798 3.843824 4.942441 3.396172 12 C 1.489885 2.208405 2.499858 3.479223 2.894621 13 H 2.150943 2.497241 3.388575 4.308990 3.826793 14 H 2.119949 2.586895 3.000183 3.839843 3.493441 15 H 2.406210 2.483444 3.373794 4.038467 3.901761 16 C 2.170427 2.570131 2.705062 3.372335 3.044320 17 C 2.911201 3.665782 3.056154 3.879976 2.712621 18 H 3.598722 4.383182 3.900126 4.829557 3.393613 19 C 3.775684 4.483704 3.410524 3.933148 2.876834 20 O 4.844414 5.625021 4.283504 4.745155 3.451547 21 O 3.736657 4.158702 3.319219 3.480751 3.278746 22 C 2.857692 3.008309 2.891188 3.084118 3.371291 23 O 3.410328 3.182947 3.463963 3.307074 4.237514 6 7 8 9 10 6 H 0.000000 7 C 2.173462 0.000000 8 H 2.506070 1.102457 0.000000 9 C 3.474974 1.490781 2.213258 0.000000 10 H 3.812487 2.121311 2.608962 1.126161 0.000000 11 H 4.312835 2.152322 2.492136 1.122255 1.800745 12 C 3.991242 2.519280 3.510559 1.523760 2.170707 13 H 4.923755 3.279196 4.157600 2.179534 2.913949 14 H 4.528002 3.271597 4.231028 2.170182 2.259627 15 H 4.816363 3.639115 4.424895 3.398841 4.468081 16 C 3.855529 2.915218 3.661783 3.114442 4.207460 17 C 3.388507 2.151350 2.547195 2.711936 3.782299 18 H 4.083432 2.402851 2.503876 2.642271 3.653807 19 C 3.070491 2.783933 2.889434 3.860176 4.804329 20 O 3.307739 3.314649 3.019066 4.569504 5.375236 21 O 3.409072 3.668548 4.042461 4.655975 5.621306 22 C 3.860073 3.743388 4.421104 4.324257 5.346422 23 O 4.650368 4.817602 5.563039 5.320490 6.296919 11 12 13 14 15 11 H 0.000000 12 C 2.180663 0.000000 13 H 2.292599 1.122649 0.000000 14 H 2.890138 1.126112 1.801222 0.000000 15 H 3.422435 2.689329 2.246711 3.679914 0.000000 16 C 3.302263 2.730669 2.708064 3.797902 1.092548 17 C 2.716488 3.065981 3.203468 4.169191 2.236341 18 H 2.210675 3.298701 3.254545 4.371200 2.699370 19 C 4.012811 4.293152 4.597000 5.333738 3.348549 20 O 4.665927 5.269106 5.640145 6.266129 4.535629 21 O 4.974691 4.672496 4.964495 5.658366 3.341951 22 C 4.670184 3.910286 4.049412 4.865125 2.247196 23 O 5.736922 4.655534 4.755092 5.476668 2.927336 16 17 18 19 20 16 C 0.000000 17 C 1.408399 0.000000 18 H 2.233912 1.092901 0.000000 19 C 2.330419 1.489095 2.252662 0.000000 20 O 3.538894 2.503089 2.933985 1.220650 0.000000 21 O 2.360835 2.359410 3.345314 1.408280 2.234897 22 C 1.489307 2.328796 3.348690 2.278724 3.407013 23 O 2.503644 3.537381 4.535346 3.406091 4.438785 21 22 23 21 O 0.000000 22 C 1.409143 0.000000 23 O 2.234449 1.220530 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.320430 1.369628 0.273242 2 1 0 1.190857 2.457039 0.146128 3 6 0 0.850384 0.743150 1.423578 4 1 0 0.362684 1.324006 2.221295 5 6 0 0.826019 -0.653430 1.451509 6 1 0 0.317182 -1.185095 2.269800 7 6 0 1.275100 -1.341792 0.325121 8 1 0 1.103008 -2.427414 0.240143 9 6 0 2.392032 -0.782427 -0.488515 10 1 0 3.356619 -1.141238 -0.031277 11 1 0 2.358859 -1.201335 -1.529125 12 6 0 2.400353 0.740514 -0.537768 13 1 0 2.335020 1.089961 -1.602643 14 1 0 3.384367 1.115655 -0.138877 15 1 0 0.115154 1.367774 -1.809341 16 6 0 -0.285190 0.713402 -1.031406 17 6 0 -0.263359 -0.694828 -1.032409 18 1 0 0.169730 -1.331044 -1.808358 19 6 0 -1.442905 -1.150343 -0.245910 20 8 0 -1.904618 -2.238814 0.057467 21 8 0 -2.146603 -0.023019 0.220138 22 6 0 -1.479599 1.128085 -0.244348 23 8 0 -1.980412 2.199324 0.057857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567530 0.8622334 0.6538150 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9346089527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001826 -0.003360 0.005467 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514019069962E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716652 -0.001048467 0.000471717 2 1 -0.000019061 -0.000136962 -0.000097832 3 6 -0.001120449 0.000104793 -0.000386953 4 1 -0.000034787 0.000056602 0.000022392 5 6 0.000019883 -0.000014099 0.000674337 6 1 -0.000007152 -0.000021961 0.000006507 7 6 0.000065437 0.000406789 -0.000051321 8 1 -0.000116838 0.000260883 0.000062545 9 6 0.000223741 0.000449309 -0.000584050 10 1 0.000028150 -0.000038398 -0.000016056 11 1 0.000210183 0.000111302 -0.000024672 12 6 -0.000528994 0.000328443 0.000550975 13 1 -0.000117033 0.000001687 -0.000067037 14 1 -0.000010904 0.000017058 0.000075641 15 1 0.000020835 0.000526145 0.000228866 16 6 0.000191251 0.000125492 -0.000197214 17 6 -0.000625229 -0.000287610 -0.000468317 18 1 -0.000068787 -0.000252091 0.000032925 19 6 0.000004241 -0.000575140 0.000368181 20 8 -0.000126325 -0.000128157 0.000022189 21 8 0.000178810 -0.000223935 -0.000272886 22 6 0.000086581 0.000322511 -0.000342248 23 8 0.000029792 0.000015805 -0.000007690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716652 RMS 0.000378202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942199 RMS 0.000201382 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 --- -0.03600 0.00161 0.00603 0.01056 0.01141 Eigenvalues --- 0.01254 0.01392 0.01444 0.01764 0.01907 Eigenvalues --- 0.02038 0.02208 0.02473 0.02624 0.03291 Eigenvalues --- 0.03454 0.03579 0.03762 0.03776 0.03848 Eigenvalues --- 0.04368 0.04522 0.05072 0.05163 0.05799 Eigenvalues --- 0.06445 0.07454 0.07792 0.08556 0.09244 Eigenvalues --- 0.10627 0.10757 0.11017 0.11223 0.12520 Eigenvalues --- 0.13235 0.15573 0.15983 0.20871 0.27722 Eigenvalues --- 0.28289 0.29363 0.30895 0.31406 0.32048 Eigenvalues --- 0.32845 0.34076 0.34108 0.34677 0.35474 Eigenvalues --- 0.35933 0.36279 0.36863 0.37546 0.38570 Eigenvalues --- 0.39496 0.41508 0.46803 0.49761 0.54315 Eigenvalues --- 0.64289 1.17105 1.180591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D30 1 0.49008 0.45472 0.16830 -0.16533 -0.15816 D67 D10 D4 D37 D87 1 -0.15131 -0.15089 0.14300 0.13924 -0.13540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00605 -0.00040 -0.00029 -0.03600 2 R2 0.05366 -0.11734 -0.00032 0.00161 3 R3 0.02379 -0.01846 -0.00020 0.00603 4 R4 -0.31328 0.45472 -0.00018 0.01056 5 R5 -0.00219 0.00134 0.00016 0.01141 6 R6 -0.03222 0.10630 -0.00004 0.01254 7 R7 -0.00218 0.00108 -0.00002 0.01392 8 R8 0.05050 -0.11551 0.00047 0.01444 9 R9 0.00605 -0.00100 -0.00021 0.01764 10 R10 0.01711 -0.01629 0.00000 0.01907 11 R11 -0.28595 0.49008 -0.00005 0.02038 12 R12 -0.00237 0.00247 -0.00037 0.02208 13 R13 -0.00136 -0.00174 0.00008 0.02473 14 R14 0.00200 0.01511 0.00020 0.02624 15 R15 0.00088 -0.00405 -0.00029 0.03291 16 R16 -0.00165 0.00343 0.00002 0.03454 17 R17 0.27520 0.12232 0.00003 0.03579 18 R18 0.00556 -0.00504 -0.00012 0.03762 19 R19 0.06255 -0.13111 -0.00002 0.03776 20 R20 0.00380 0.00428 0.00006 0.03848 21 R21 0.01054 -0.00231 -0.00004 0.04368 22 R22 0.00601 -0.00453 0.00023 0.04522 23 R23 0.00084 -0.00239 -0.00015 0.05072 24 R24 -0.00172 0.00920 -0.00014 0.05163 25 R25 -0.00310 0.01004 -0.00007 0.05799 26 R26 0.00084 -0.00263 -0.00026 0.06445 27 A1 -0.01321 0.01765 0.00044 0.07454 28 A2 0.00506 0.01090 -0.00022 0.07792 29 A3 -0.00877 -0.00748 0.00008 0.08556 30 A4 -0.05311 0.02686 -0.00036 0.09244 31 A5 0.07386 -0.07354 -0.00106 0.10627 32 A6 0.09512 -0.06389 0.00053 0.10757 33 A7 -0.00669 0.02281 0.00038 0.11017 34 A8 -0.01780 0.02343 -0.00084 0.11223 35 A9 0.02569 -0.04228 0.00063 0.12520 36 A10 0.02671 -0.04205 -0.00005 0.13235 37 A11 -0.02073 0.02727 0.00005 0.15573 38 A12 -0.00471 0.02036 -0.00041 0.15983 39 A13 -0.01629 0.01387 -0.00004 0.20871 40 A14 -0.04157 0.03434 0.00001 0.27722 41 A15 0.06647 -0.07367 -0.00010 0.28289 42 A16 -0.00146 0.01318 0.00051 0.29363 43 A17 0.03578 -0.02875 0.00020 0.30895 44 A18 0.04826 -0.05307 -0.00038 0.31406 45 A19 0.00333 -0.01298 0.00001 0.32048 46 A20 0.00061 0.00425 0.00023 0.32845 47 A21 -0.01361 0.01472 -0.00018 0.34076 48 A22 0.00335 0.00178 -0.00005 0.34108 49 A23 0.00227 -0.01991 -0.00001 0.34677 50 A24 0.00507 0.01041 -0.00002 0.35474 51 A25 -0.02045 0.02879 0.00010 0.35933 52 A26 0.00965 0.02374 -0.00037 0.36279 53 A27 0.00296 -0.03902 -0.00039 0.36863 54 A28 0.00564 -0.00099 -0.00005 0.37546 55 A29 0.00364 -0.02969 0.00022 0.38570 56 A30 -0.00035 0.01488 0.00039 0.39496 57 A31 -0.09971 0.02998 -0.00002 0.41508 58 A32 -0.03523 0.01415 0.00097 0.46803 59 A33 0.07227 -0.05823 -0.00014 0.49761 60 A34 -0.01480 0.01762 -0.00041 0.54315 61 A35 0.11805 -0.10366 0.00060 0.64289 62 A36 -0.04731 0.03614 -0.00014 1.17105 63 A37 -0.03323 0.01955 0.00026 1.18059 64 A38 -0.00695 0.01532 0.000001000.00000 65 A39 0.02669 -0.02841 0.000001000.00000 66 A40 0.05054 -0.03514 0.000001000.00000 67 A41 0.10298 -0.11538 0.000001000.00000 68 A42 -0.04877 0.02543 0.000001000.00000 69 A43 -0.01458 0.03477 0.000001000.00000 70 A44 -0.02311 0.02442 0.000001000.00000 71 A45 -0.00526 0.01410 0.000001000.00000 72 A46 0.00883 -0.02475 0.000001000.00000 73 A47 -0.00360 0.01059 0.000001000.00000 74 A48 0.00726 -0.00764 0.000001000.00000 75 A49 0.00551 -0.01698 0.000001000.00000 76 A50 -0.00365 0.00846 0.000001000.00000 77 A51 -0.00189 0.00849 0.000001000.00000 78 D1 0.00183 -0.04383 0.000001000.00000 79 D2 0.01237 -0.02141 0.000001000.00000 80 D3 -0.17618 0.12057 0.000001000.00000 81 D4 -0.16565 0.14300 0.000001000.00000 82 D5 -0.03021 0.00609 0.000001000.00000 83 D6 -0.01967 0.02851 0.000001000.00000 84 D7 0.02624 0.00859 0.000001000.00000 85 D8 0.02613 0.04662 0.000001000.00000 86 D9 0.03240 0.05504 0.000001000.00000 87 D10 0.20083 -0.15089 0.000001000.00000 88 D11 0.20072 -0.11286 0.000001000.00000 89 D12 0.20699 -0.10443 0.000001000.00000 90 D13 0.06625 -0.03076 0.000001000.00000 91 D14 0.06614 0.00727 0.000001000.00000 92 D15 0.07241 0.01569 0.000001000.00000 93 D16 0.03532 -0.03637 0.000001000.00000 94 D17 0.00837 -0.01559 0.000001000.00000 95 D18 0.04369 -0.03497 0.000001000.00000 96 D19 0.03725 -0.03719 0.000001000.00000 97 D20 0.01029 -0.01641 0.000001000.00000 98 D21 0.04561 -0.03579 0.000001000.00000 99 D22 0.01228 -0.03331 0.000001000.00000 100 D23 -0.01468 -0.01253 0.000001000.00000 101 D24 0.02064 -0.03191 0.000001000.00000 102 D25 -0.02504 -0.02158 0.000001000.00000 103 D26 -0.01721 0.01735 0.000001000.00000 104 D27 -0.01777 0.00724 0.000001000.00000 105 D28 -0.00994 0.04618 0.000001000.00000 106 D29 -0.00897 0.01687 0.000001000.00000 107 D30 0.15758 -0.15816 0.000001000.00000 108 D31 0.07036 -0.05928 0.000001000.00000 109 D32 0.00207 0.04963 0.000001000.00000 110 D33 0.16861 -0.12540 0.000001000.00000 111 D34 0.08140 -0.02652 0.000001000.00000 112 D35 -0.11162 0.11447 0.000001000.00000 113 D36 -0.10546 0.11159 0.000001000.00000 114 D37 -0.10829 0.13924 0.000001000.00000 115 D38 0.05222 -0.05456 0.000001000.00000 116 D39 0.05837 -0.05744 0.000001000.00000 117 D40 0.05554 -0.02979 0.000001000.00000 118 D41 -0.01309 0.00324 0.000001000.00000 119 D42 -0.00694 0.00035 0.000001000.00000 120 D43 -0.00976 0.02801 0.000001000.00000 121 D44 -0.01593 -0.00110 0.000001000.00000 122 D45 -0.04151 0.00513 0.000001000.00000 123 D46 -0.04927 0.01577 0.000001000.00000 124 D47 -0.00812 -0.01148 0.000001000.00000 125 D48 -0.03370 -0.00525 0.000001000.00000 126 D49 -0.04146 0.00538 0.000001000.00000 127 D50 0.00554 -0.01298 0.000001000.00000 128 D51 -0.02004 -0.00675 0.000001000.00000 129 D52 -0.02779 0.00389 0.000001000.00000 130 D53 -0.06360 0.01159 0.000001000.00000 131 D54 -0.06568 -0.03984 0.000001000.00000 132 D55 -0.07055 -0.04010 0.000001000.00000 133 D56 -0.06061 0.03238 0.000001000.00000 134 D57 -0.06269 -0.01905 0.000001000.00000 135 D58 -0.06756 -0.01931 0.000001000.00000 136 D59 -0.06885 0.03587 0.000001000.00000 137 D60 -0.07093 -0.01556 0.000001000.00000 138 D61 -0.07580 -0.01582 0.000001000.00000 139 D62 0.00498 -0.05832 0.000001000.00000 140 D63 -0.01032 -0.00525 0.000001000.00000 141 D64 -0.00322 -0.03256 0.000001000.00000 142 D65 0.11318 -0.06267 0.000001000.00000 143 D66 -0.07401 0.01555 0.000001000.00000 144 D67 0.12824 -0.15131 0.000001000.00000 145 D68 0.00266 0.00788 0.000001000.00000 146 D69 -0.06223 0.06539 0.000001000.00000 147 D70 0.12338 -0.11904 0.000001000.00000 148 D71 0.06472 -0.03841 0.000001000.00000 149 D72 -0.00017 0.01909 0.000001000.00000 150 D73 0.18545 -0.16533 0.000001000.00000 151 D74 -0.12111 0.11080 0.000001000.00000 152 D75 -0.18600 0.16830 0.000001000.00000 153 D76 -0.00038 -0.01612 0.000001000.00000 154 D77 -0.03223 -0.00313 0.000001000.00000 155 D78 -0.02795 0.00102 0.000001000.00000 156 D79 -0.18058 0.12330 0.000001000.00000 157 D80 -0.17629 0.12746 0.000001000.00000 158 D81 -0.00292 -0.02074 0.000001000.00000 159 D82 0.00136 -0.01659 0.000001000.00000 160 D83 0.06233 -0.02862 0.000001000.00000 161 D84 0.06834 -0.01782 0.000001000.00000 162 D85 -0.00245 0.03724 0.000001000.00000 163 D86 0.00357 0.04803 0.000001000.00000 164 D87 0.17998 -0.13540 0.000001000.00000 165 D88 0.18599 -0.12461 0.000001000.00000 166 D89 -0.00530 -0.06109 0.000001000.00000 167 D90 -0.00052 -0.05258 0.000001000.00000 168 D91 0.00508 0.05101 0.000001000.00000 169 D92 0.00167 0.04776 0.000001000.00000 RFO step: Lambda0=2.374472279D-06 Lambda=-1.40390719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01760850 RMS(Int)= 0.00017847 Iteration 2 RMS(Cart)= 0.00022693 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08334 0.00003 0.00000 -0.00046 -0.00046 2.08288 R2 2.62984 0.00094 0.00000 0.00244 0.00246 2.63230 R3 2.81547 0.00037 0.00000 0.00082 0.00077 2.81624 R4 4.10151 -0.00056 0.00000 -0.00708 -0.00720 4.09432 R5 2.08007 -0.00003 0.00000 -0.00020 -0.00020 2.07987 R6 2.64008 -0.00003 0.00000 0.00132 0.00143 2.64151 R7 2.07971 0.00001 0.00000 0.00030 0.00030 2.08002 R8 2.63498 -0.00051 0.00000 -0.00407 -0.00399 2.63099 R9 2.08334 0.00006 0.00000 -0.00038 -0.00038 2.08297 R10 2.81717 0.00011 0.00000 -0.00091 -0.00096 2.81621 R11 4.06546 0.00083 0.00000 0.02612 0.02611 4.09158 R12 2.12814 -0.00005 0.00000 -0.00003 -0.00003 2.12811 R13 2.12075 -0.00004 0.00000 0.00043 0.00043 2.12118 R14 2.87949 -0.00045 0.00000 -0.00087 -0.00098 2.87851 R15 2.12150 -0.00016 0.00000 -0.00077 -0.00074 2.12076 R16 2.12804 0.00000 0.00000 0.00024 0.00024 2.12828 R17 4.24567 0.00004 0.00000 -0.00561 -0.00553 4.24014 R18 2.06462 0.00020 0.00000 0.00079 0.00082 2.06543 R19 2.66149 0.00044 0.00000 -0.00205 -0.00203 2.65945 R20 2.81438 0.00014 0.00000 0.00077 0.00078 2.81517 R21 2.06528 0.00002 0.00000 -0.00006 -0.00006 2.06522 R22 2.81398 0.00032 0.00000 -0.00131 -0.00131 2.81267 R23 2.30669 0.00016 0.00000 -0.00010 -0.00010 2.30659 R24 2.66126 0.00043 0.00000 0.00153 0.00151 2.66277 R25 2.66289 0.00015 0.00000 0.00000 -0.00001 2.66288 R26 2.30647 0.00002 0.00000 0.00002 0.00002 2.30649 A1 2.09398 0.00023 0.00000 0.00055 0.00059 2.09456 A2 2.02519 0.00014 0.00000 0.00639 0.00640 2.03159 A3 1.71325 -0.00009 0.00000 -0.00520 -0.00518 1.70806 A4 2.09982 -0.00040 0.00000 -0.01014 -0.01019 2.08962 A5 1.68192 -0.00010 0.00000 0.00751 0.00757 1.68949 A6 1.65222 0.00027 0.00000 0.00578 0.00570 1.65792 A7 2.10732 0.00010 0.00000 0.00016 0.00020 2.10752 A8 2.06284 -0.00015 0.00000 0.00092 0.00082 2.06366 A9 2.10053 0.00005 0.00000 -0.00116 -0.00111 2.09942 A10 2.10117 -0.00012 0.00000 -0.00212 -0.00211 2.09906 A11 2.06205 0.00026 0.00000 0.00208 0.00204 2.06409 A12 2.10721 -0.00013 0.00000 0.00059 0.00061 2.10782 A13 2.09223 -0.00006 0.00000 0.00250 0.00253 2.09477 A14 2.09088 -0.00009 0.00000 -0.00116 -0.00119 2.08969 A15 1.70214 -0.00017 0.00000 -0.00546 -0.00542 1.69672 A16 2.03127 0.00009 0.00000 0.00013 0.00011 2.03138 A17 1.70708 0.00009 0.00000 0.00132 0.00138 1.70846 A18 1.64943 0.00025 0.00000 0.00048 0.00037 1.64980 A19 1.87611 -0.00005 0.00000 -0.00054 -0.00050 1.87560 A20 1.92183 0.00011 0.00000 0.00050 0.00055 1.92238 A21 1.97877 0.00016 0.00000 0.00356 0.00341 1.98218 A22 1.85757 0.00003 0.00000 -0.00111 -0.00113 1.85645 A23 1.90381 0.00001 0.00000 0.00020 0.00026 1.90406 A24 1.92118 -0.00026 0.00000 -0.00283 -0.00281 1.91838 A25 1.98283 0.00010 0.00000 0.00023 0.00013 1.98296 A26 1.92060 -0.00017 0.00000 0.00130 0.00129 1.92189 A27 1.87537 0.00009 0.00000 -0.00118 -0.00112 1.87425 A28 1.91925 0.00005 0.00000 0.00019 0.00019 1.91944 A29 1.90315 -0.00009 0.00000 -0.00073 -0.00072 1.90243 A30 1.85787 0.00002 0.00000 0.00012 0.00017 1.85804 A31 1.75509 -0.00007 0.00000 -0.01430 -0.01451 1.74058 A32 1.79516 0.00021 0.00000 0.02692 0.02677 1.82193 A33 1.54664 -0.00029 0.00000 -0.00747 -0.00749 1.53915 A34 1.86635 0.00030 0.00000 0.00897 0.00884 1.87519 A35 1.76342 -0.00003 0.00000 -0.01057 -0.01041 1.75301 A36 2.20518 -0.00006 0.00000 -0.00477 -0.00467 2.20051 A37 2.09832 0.00011 0.00000 0.00940 0.00933 2.10765 A38 1.86629 -0.00002 0.00000 0.00017 0.00014 1.86643 A39 1.88738 -0.00032 0.00000 -0.00709 -0.00725 1.88013 A40 1.56037 0.00005 0.00000 -0.00523 -0.00520 1.55517 A41 1.71245 0.00054 0.00000 0.01406 0.01419 1.72665 A42 2.20026 -0.00009 0.00000 0.00151 0.00154 2.20180 A43 1.86838 0.00002 0.00000 0.00118 0.00118 1.86956 A44 2.10693 -0.00004 0.00000 -0.00295 -0.00297 2.10396 A45 2.35134 0.00010 0.00000 0.00108 0.00107 2.35242 A46 1.90258 -0.00013 0.00000 -0.00077 -0.00076 1.90182 A47 2.02925 0.00003 0.00000 -0.00034 -0.00035 2.02890 A48 1.88421 0.00007 0.00000 0.00011 0.00010 1.88431 A49 1.90324 0.00005 0.00000 -0.00067 -0.00065 1.90259 A50 2.35224 -0.00006 0.00000 -0.00015 -0.00016 2.35209 A51 2.02765 0.00000 0.00000 0.00081 0.00080 2.02845 D1 -0.01794 -0.00001 0.00000 -0.00455 -0.00456 -0.02251 D2 2.95499 0.00001 0.00000 -0.00520 -0.00525 2.94974 D3 2.73160 -0.00007 0.00000 -0.01248 -0.01237 2.71923 D4 -0.57866 -0.00005 0.00000 -0.01312 -0.01306 -0.59171 D5 -1.82007 0.00009 0.00000 -0.00320 -0.00328 -1.82334 D6 1.15286 0.00011 0.00000 -0.00384 -0.00396 1.14890 D7 -2.98406 0.00001 0.00000 0.01998 0.01998 -2.96408 D8 -0.82359 0.00002 0.00000 0.02140 0.02133 -0.80226 D9 1.19240 0.00000 0.00000 0.02157 0.02158 1.21398 D10 0.53477 0.00005 0.00000 0.02869 0.02860 0.56337 D11 2.69525 0.00005 0.00000 0.03011 0.02995 2.72519 D12 -1.57196 0.00003 0.00000 0.03028 0.03020 -1.54176 D13 -1.21355 0.00008 0.00000 0.01826 0.01827 -1.19528 D14 0.94693 0.00009 0.00000 0.01968 0.01962 0.96654 D15 2.96291 0.00007 0.00000 0.01985 0.01987 2.98278 D16 0.88542 0.00018 0.00000 0.03089 0.03090 0.91632 D17 3.11527 0.00006 0.00000 0.02491 0.02495 3.14022 D18 -1.21861 0.00013 0.00000 0.02378 0.02374 -1.19487 D19 3.00762 0.00038 0.00000 0.03210 0.03215 3.03977 D20 -1.04571 0.00026 0.00000 0.02612 0.02620 -1.01952 D21 0.90359 0.00033 0.00000 0.02499 0.02499 0.92858 D22 -1.15954 0.00000 0.00000 0.02403 0.02407 -1.13547 D23 1.07031 -0.00012 0.00000 0.01806 0.01812 1.08844 D24 3.01962 -0.00004 0.00000 0.01692 0.01691 3.03653 D25 -2.97113 0.00001 0.00000 -0.00292 -0.00287 -2.97401 D26 0.00077 0.00003 0.00000 0.00073 0.00078 0.00155 D27 0.00248 0.00004 0.00000 -0.00343 -0.00342 -0.00095 D28 2.97438 0.00006 0.00000 0.00022 0.00023 2.97461 D29 -2.95006 -0.00005 0.00000 0.00014 0.00013 -2.94993 D30 0.59540 0.00010 0.00000 -0.00400 -0.00402 0.59138 D31 -1.14314 -0.00007 0.00000 -0.00100 -0.00093 -1.14407 D32 0.02123 -0.00003 0.00000 0.00353 0.00353 0.02476 D33 -2.71649 0.00012 0.00000 -0.00060 -0.00062 -2.71711 D34 1.82816 -0.00005 0.00000 0.00239 0.00247 1.83062 D35 1.51735 -0.00006 0.00000 0.02220 0.02220 1.53955 D36 -2.74915 0.00000 0.00000 0.02085 0.02086 -2.72829 D37 -0.58817 -0.00014 0.00000 0.02012 0.02010 -0.56807 D38 -1.23404 0.00012 0.00000 0.01766 0.01763 -1.21640 D39 0.78264 0.00018 0.00000 0.01630 0.01630 0.79894 D40 2.94362 0.00004 0.00000 0.01557 0.01553 2.95916 D41 -2.99724 -0.00013 0.00000 0.01589 0.01586 -2.98137 D42 -0.98056 -0.00007 0.00000 0.01453 0.01453 -0.96603 D43 1.18043 -0.00021 0.00000 0.01380 0.01376 1.19419 D44 0.96048 0.00030 0.00000 0.02254 0.02242 0.98290 D45 -3.08811 0.00015 0.00000 0.02033 0.02029 -3.06782 D46 -0.97685 0.00015 0.00000 0.01754 0.01746 -0.95939 D47 3.08431 0.00023 0.00000 0.02413 0.02407 3.10838 D48 -0.96427 0.00007 0.00000 0.02191 0.02193 -0.94234 D49 1.14698 0.00007 0.00000 0.01912 0.01911 1.16609 D50 -1.14926 0.00038 0.00000 0.02457 0.02448 -1.12479 D51 1.08533 0.00022 0.00000 0.02235 0.02234 1.10768 D52 -3.08660 0.00022 0.00000 0.01956 0.01952 -3.06708 D53 0.03434 -0.00006 0.00000 -0.03107 -0.03109 0.00324 D54 -2.12687 0.00006 0.00000 -0.03309 -0.03304 -2.15991 D55 2.12536 0.00006 0.00000 -0.03293 -0.03293 2.09243 D56 -2.05545 -0.00011 0.00000 -0.03282 -0.03284 -2.08829 D57 2.06653 0.00001 0.00000 -0.03484 -0.03479 2.03174 D58 0.03558 0.00001 0.00000 -0.03468 -0.03468 0.00090 D59 2.19567 0.00000 0.00000 -0.02999 -0.03004 2.16563 D60 0.03446 0.00012 0.00000 -0.03201 -0.03198 0.00248 D61 -1.99648 0.00012 0.00000 -0.03185 -0.03188 -2.02836 D62 -0.56275 0.00018 0.00000 -0.02065 -0.02055 -0.58330 D63 1.63425 0.00022 0.00000 -0.01929 -0.01932 1.61493 D64 -2.58975 0.00015 0.00000 -0.01998 -0.01998 -2.60974 D65 -0.40399 -0.00006 0.00000 0.03471 0.03489 -0.36910 D66 -1.21877 -0.00006 0.00000 -0.02152 -0.02165 -1.24043 D67 2.48301 -0.00012 0.00000 -0.03288 -0.03310 2.44991 D68 0.04734 -0.00017 0.00000 -0.02664 -0.02662 0.02071 D69 -1.75042 0.00007 0.00000 -0.01459 -0.01451 -1.76492 D70 1.87688 0.00032 0.00000 -0.01316 -0.01308 1.86380 D71 1.81204 -0.00035 0.00000 -0.03143 -0.03152 1.78052 D72 0.01429 -0.00010 0.00000 -0.01938 -0.01941 -0.00512 D73 -2.64160 0.00014 0.00000 -0.01795 -0.01798 -2.65958 D74 -1.83011 -0.00026 0.00000 -0.01855 -0.01863 -1.84874 D75 2.65532 -0.00002 0.00000 -0.00649 -0.00651 2.64881 D76 -0.00057 0.00023 0.00000 -0.00507 -0.00508 -0.00565 D77 -1.94200 -0.00050 0.00000 -0.00219 -0.00212 -1.94412 D78 1.21075 -0.00026 0.00000 -0.00105 -0.00103 1.20972 D79 2.68514 -0.00017 0.00000 0.01070 0.01085 2.69599 D80 -0.44530 0.00008 0.00000 0.01184 0.01194 -0.43337 D81 0.00736 -0.00019 0.00000 0.00341 0.00340 0.01075 D82 -3.12309 0.00006 0.00000 0.00455 0.00449 -3.11860 D83 -1.20159 -0.00022 0.00000 -0.00208 -0.00214 -1.20373 D84 1.94628 -0.00033 0.00000 0.00327 0.00323 1.94951 D85 3.12892 -0.00008 0.00000 -0.00019 -0.00017 3.12875 D86 -0.00640 -0.00020 0.00000 0.00517 0.00520 -0.00120 D87 0.44175 0.00017 0.00000 -0.00027 -0.00026 0.44149 D88 -2.69356 0.00005 0.00000 0.00509 0.00511 -2.68846 D89 0.01100 0.00007 0.00000 -0.00301 -0.00305 0.00796 D90 -3.12561 -0.00002 0.00000 0.00123 0.00120 -3.12442 D91 -0.01136 0.00007 0.00000 -0.00016 -0.00013 -0.01149 D92 3.12141 -0.00013 0.00000 -0.00107 -0.00099 3.12041 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.064880 0.001800 NO RMS Displacement 0.017603 0.001200 NO Predicted change in Energy=-7.170346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344882 1.069942 1.191670 2 1 0 2.338391 0.971871 0.724554 3 6 0 0.196229 1.003113 0.406530 4 1 0 0.266825 0.873825 -0.684187 5 6 0 -1.039817 0.896558 1.050546 6 1 0 -1.950902 0.683501 0.470834 7 6 0 -1.057481 0.864774 2.442332 8 1 0 -1.985138 0.601347 2.976215 9 6 0 -0.049417 1.646991 3.212302 10 1 0 -0.470716 2.679534 3.369044 11 1 0 0.086641 1.202446 4.233984 12 6 0 1.298508 1.759831 2.511848 13 1 0 2.111572 1.369858 3.179911 14 1 0 1.528071 2.847560 2.331404 15 1 0 2.180446 -0.763382 2.487721 16 6 0 1.207324 -0.928119 2.018148 17 6 0 -0.028592 -1.024886 2.684260 18 1 0 -0.186828 -0.953331 3.763244 19 6 0 -0.912958 -1.878576 1.844947 20 8 0 -2.057734 -2.290083 1.944952 21 8 0 -0.204914 -2.279468 0.694528 22 6 0 1.090550 -1.729896 0.768033 23 8 0 1.845713 -2.004326 -0.150735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102214 0.000000 3 C 1.392952 2.165866 0.000000 4 H 2.172443 2.507100 1.100619 0.000000 5 C 2.395156 3.394737 1.397827 2.171895 0.000000 6 H 3.395753 4.306456 2.171741 2.507710 1.100697 7 C 2.716173 3.807122 2.394873 3.395436 1.392261 8 H 3.806996 4.888780 3.394563 4.306289 2.165406 9 C 2.521905 3.513731 2.889165 3.985024 2.493438 10 H 3.260082 4.219067 3.468673 4.498136 2.979650 11 H 3.294905 4.176080 3.834207 4.932429 3.390686 12 C 1.490291 2.212839 2.493994 3.473329 2.889362 13 H 2.151943 2.497722 3.390380 4.310497 3.832683 14 H 2.119546 2.599384 2.980089 3.818397 3.470023 15 H 2.395619 2.478872 3.374756 4.050110 3.897560 16 C 2.166619 2.561769 2.710956 3.381442 3.052105 17 C 2.915915 3.664710 3.058003 3.877991 2.717268 18 H 3.612861 4.395085 3.904092 4.829487 3.392405 19 C 3.770726 4.466721 3.406387 3.919709 2.889383 20 O 4.840971 5.608532 4.276942 4.725067 3.462773 21 O 3.723919 4.128015 3.319518 3.473709 3.303173 22 C 2.843105 2.976330 2.898246 3.093029 3.393603 23 O 3.391757 3.141117 3.475059 3.325840 4.264328 6 7 8 9 10 6 H 0.000000 7 C 2.172065 0.000000 8 H 2.506962 1.102258 0.000000 9 C 3.472694 1.490272 2.212719 0.000000 10 H 3.817685 2.120482 2.601278 1.126146 0.000000 11 H 4.310706 2.152453 2.497112 1.122482 1.800155 12 C 3.985335 2.521239 3.512841 1.523243 2.170436 13 H 4.930910 3.292724 4.173144 2.178927 2.901591 14 H 4.499792 3.260189 4.219466 2.169289 2.258336 15 H 4.819683 3.624518 4.410579 3.362619 4.433854 16 C 3.868577 2.919544 3.667284 3.104287 4.201892 17 C 3.393099 2.165169 2.560848 2.723636 3.793037 18 H 4.078129 2.410052 2.504068 2.661596 3.665200 19 C 3.087030 2.811356 2.929054 3.878787 4.826470 20 O 3.320638 3.346792 3.070691 4.597833 5.407749 21 O 3.446403 3.697018 4.083428 4.666953 5.640513 22 C 3.894001 3.761599 4.446417 4.321729 5.352185 23 O 4.693085 4.835728 5.589523 5.313535 6.300257 11 12 13 14 15 11 H 0.000000 12 C 2.178314 0.000000 13 H 2.288982 1.122256 0.000000 14 H 2.898954 1.126239 1.801122 0.000000 15 H 3.361240 2.673014 2.243788 3.672728 0.000000 16 C 3.271875 2.734435 2.729113 3.802205 1.092980 17 C 2.715866 3.089591 3.249734 4.188502 2.233129 18 H 2.223455 3.336685 3.319657 4.408834 2.695743 19 C 4.024846 4.309681 4.634892 5.341501 3.350517 20 O 4.694227 5.290325 5.683608 6.277159 4.537354 21 O 4.973577 4.677485 4.986062 5.654116 3.347238 22 C 4.649653 3.906704 4.058092 4.856816 2.253741 23 O 5.709946 4.643024 4.748579 5.459187 2.934866 16 17 18 19 20 16 C 0.000000 17 C 1.407323 0.000000 18 H 2.233754 1.092870 0.000000 19 C 2.330013 1.488400 2.250157 0.000000 20 O 3.538489 2.502941 2.931447 1.220595 0.000000 21 O 2.360620 2.358834 3.343050 1.409079 2.235310 22 C 1.489721 2.328400 3.347543 2.279451 3.407439 23 O 2.503960 3.536880 4.533768 3.407172 4.439646 21 22 23 21 O 0.000000 22 C 1.409135 0.000000 23 O 2.235004 1.220540 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.308003 1.364871 0.285150 2 1 0 1.160499 2.451169 0.170802 3 6 0 0.853363 0.716901 1.431341 4 1 0 0.364031 1.280832 2.239981 5 6 0 0.845387 -0.680864 1.441750 6 1 0 0.350353 -1.226765 2.259350 7 6 0 1.293942 -1.351179 0.306909 8 1 0 1.134289 -2.437394 0.208818 9 6 0 2.395686 -0.767242 -0.509235 10 1 0 3.368191 -1.135635 -0.077116 11 1 0 2.347879 -1.159104 -1.560008 12 6 0 2.401891 0.755924 -0.523280 13 1 0 2.354614 1.129778 -1.580379 14 1 0 3.378402 1.122576 -0.098540 15 1 0 0.133576 1.358005 -1.802831 16 6 0 -0.284964 0.709417 -1.029032 17 6 0 -0.276176 -0.697872 -1.033195 18 1 0 0.145996 -1.337694 -1.812145 19 6 0 -1.455413 -1.145672 -0.243126 20 8 0 -1.925795 -2.230507 0.059738 21 8 0 -2.151228 -0.012614 0.223269 22 6 0 -1.476293 1.133682 -0.241629 23 8 0 -1.969276 2.208926 0.059261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563574 0.8589099 0.6516815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6362574345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003672 -0.001074 0.000701 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514724794946E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911581 0.000660988 -0.000785903 2 1 0.000018081 0.000094654 0.000090566 3 6 0.000594516 -0.000388717 0.000174154 4 1 0.000006712 -0.000114248 0.000010332 5 6 -0.000198571 -0.000101321 -0.000272757 6 1 0.000040952 -0.000188743 0.000030448 7 6 0.000042704 0.000896154 0.000207458 8 1 0.000019630 0.000013253 0.000077976 9 6 0.000306084 0.000002743 0.000485471 10 1 0.000022235 0.000025284 -0.000094842 11 1 -0.000019101 -0.000020618 -0.000020036 12 6 0.000108584 -0.000033803 0.000205322 13 1 -0.000004683 -0.000102797 0.000053847 14 1 0.000085619 -0.000026150 0.000028301 15 1 0.000063168 -0.000207591 -0.000265991 16 6 -0.000104269 -0.000401126 0.000347352 17 6 -0.000164568 -0.000184599 0.000042580 18 1 -0.000185663 0.000409465 -0.000082033 19 6 0.000114978 -0.000780721 -0.000096992 20 8 -0.000007117 0.000018165 -0.000091728 21 8 0.000137628 0.000026910 -0.000124237 22 6 0.000118257 0.000314457 0.000018418 23 8 -0.000083594 0.000088361 0.000062294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911581 RMS 0.000279133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557479 RMS 0.000137935 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03626 0.00105 0.00601 0.01062 0.01139 Eigenvalues --- 0.01255 0.01403 0.01461 0.01769 0.01906 Eigenvalues --- 0.02037 0.02204 0.02471 0.02632 0.03294 Eigenvalues --- 0.03457 0.03578 0.03767 0.03776 0.03848 Eigenvalues --- 0.04369 0.04535 0.05071 0.05172 0.05797 Eigenvalues --- 0.06444 0.07448 0.07791 0.08555 0.09252 Eigenvalues --- 0.10623 0.10761 0.11018 0.11215 0.12493 Eigenvalues --- 0.13236 0.15569 0.15964 0.20867 0.27715 Eigenvalues --- 0.28271 0.29344 0.30888 0.31405 0.32048 Eigenvalues --- 0.32844 0.34072 0.34106 0.34675 0.35472 Eigenvalues --- 0.35932 0.36277 0.36852 0.37543 0.38549 Eigenvalues --- 0.39492 0.41502 0.46805 0.49745 0.54309 Eigenvalues --- 0.64285 1.17105 1.180591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D67 1 0.49169 0.45364 -0.16737 0.16545 -0.16015 D30 D37 D10 D4 D87 1 -0.15928 0.14746 -0.14073 0.14009 -0.13325 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00616 -0.00043 0.00050 -0.03626 2 R2 0.05392 -0.11763 0.00017 0.00105 3 R3 0.02354 -0.01813 -0.00008 0.00601 4 R4 -0.31524 0.45364 0.00006 0.01062 5 R5 -0.00223 0.00132 0.00010 0.01139 6 R6 -0.03242 0.10629 -0.00008 0.01255 7 R7 -0.00224 0.00108 -0.00027 0.01403 8 R8 0.05112 -0.11515 0.00018 0.01461 9 R9 0.00615 -0.00106 0.00011 0.01769 10 R10 0.01815 -0.01692 0.00001 0.01906 11 R11 -0.28949 0.49169 -0.00009 0.02037 12 R12 -0.00241 0.00243 -0.00009 0.02204 13 R13 -0.00139 -0.00167 0.00010 0.02471 14 R14 0.00226 0.01501 -0.00018 0.02632 15 R15 0.00144 -0.00447 0.00009 0.03294 16 R16 -0.00172 0.00348 -0.00020 0.03457 17 R17 0.27307 0.12164 -0.00006 0.03578 18 R18 0.00499 -0.00474 0.00022 0.03767 19 R19 0.06289 -0.13114 0.00008 0.03776 20 R20 0.00380 0.00406 -0.00008 0.03848 21 R21 0.01070 -0.00229 0.00012 0.04369 22 R22 0.00625 -0.00433 -0.00042 0.04535 23 R23 0.00082 -0.00245 -0.00003 0.05071 24 R24 -0.00166 0.00921 -0.00060 0.05172 25 R25 -0.00307 0.01004 0.00003 0.05797 26 R26 0.00082 -0.00263 -0.00002 0.06444 27 A1 -0.01372 0.01802 0.00022 0.07448 28 A2 0.00464 0.01129 -0.00001 0.07791 29 A3 -0.00712 -0.00825 0.00001 0.08555 30 A4 -0.05399 0.02674 0.00058 0.09252 31 A5 0.07437 -0.07214 -0.00011 0.10623 32 A6 0.09445 -0.06319 0.00009 0.10761 33 A7 -0.00655 0.02297 0.00001 0.11018 34 A8 -0.01816 0.02320 -0.00034 0.11215 35 A9 0.02604 -0.04210 0.00015 0.12493 36 A10 0.02712 -0.04235 -0.00029 0.13236 37 A11 -0.02107 0.02781 -0.00001 0.15569 38 A12 -0.00468 0.02005 -0.00041 0.15964 39 A13 -0.01619 0.01348 -0.00010 0.20867 40 A14 -0.04159 0.03497 -0.00016 0.27715 41 A15 0.06706 -0.07423 -0.00009 0.28271 42 A16 -0.00141 0.01273 -0.00002 0.29344 43 A17 0.03599 -0.02806 -0.00015 0.30888 44 A18 0.04864 -0.05424 -0.00037 0.31405 45 A19 0.00336 -0.01232 0.00000 0.32048 46 A20 0.00060 0.00395 0.00004 0.32844 47 A21 -0.01391 0.01445 -0.00027 0.34072 48 A22 0.00349 0.00146 -0.00011 0.34106 49 A23 0.00225 -0.01986 0.00012 0.34675 50 A24 0.00528 0.01059 0.00002 0.35472 51 A25 -0.02187 0.02948 0.00006 0.35932 52 A26 0.00936 0.02384 -0.00001 0.36277 53 A27 0.00385 -0.03983 -0.00036 0.36852 54 A28 0.00682 -0.00122 0.00036 0.37543 55 A29 0.00364 -0.02988 0.00027 0.38549 56 A30 -0.00066 0.01519 -0.00008 0.39492 57 A31 -0.09821 0.02502 0.00017 0.41502 58 A32 -0.03950 0.02309 -0.00052 0.46805 59 A33 0.07313 -0.05920 0.00051 0.49745 60 A34 -0.01476 0.01979 -0.00007 0.54309 61 A35 0.11743 -0.10562 0.00018 0.64285 62 A36 -0.04761 0.03548 -0.00016 1.17105 63 A37 -0.03188 0.01932 -0.00006 1.18059 64 A38 -0.00670 0.01536 0.000001000.00000 65 A39 0.02658 -0.03012 0.000001000.00000 66 A40 0.05125 -0.03694 0.000001000.00000 67 A41 0.10284 -0.10934 0.000001000.00000 68 A42 -0.04876 0.02531 0.000001000.00000 69 A43 -0.01489 0.03467 0.000001000.00000 70 A44 -0.02326 0.02375 0.000001000.00000 71 A45 -0.00538 0.01424 0.000001000.00000 72 A46 0.00890 -0.02489 0.000001000.00000 73 A47 -0.00357 0.01055 0.000001000.00000 74 A48 0.00739 -0.00768 0.000001000.00000 75 A49 0.00537 -0.01695 0.000001000.00000 76 A50 -0.00362 0.00836 0.000001000.00000 77 A51 -0.00179 0.00854 0.000001000.00000 78 D1 0.00194 -0.04430 0.000001000.00000 79 D2 0.01340 -0.02131 0.000001000.00000 80 D3 -0.17579 0.11710 0.000001000.00000 81 D4 -0.16432 0.14009 0.000001000.00000 82 D5 -0.03229 0.00562 0.000001000.00000 83 D6 -0.02082 0.02861 0.000001000.00000 84 D7 0.02323 0.01637 0.000001000.00000 85 D8 0.02337 0.05483 0.000001000.00000 86 D9 0.02960 0.06317 0.000001000.00000 87 D10 0.19821 -0.14073 0.000001000.00000 88 D11 0.19835 -0.10226 0.000001000.00000 89 D12 0.20458 -0.09393 0.000001000.00000 90 D13 0.06552 -0.02394 0.000001000.00000 91 D14 0.06566 0.01452 0.000001000.00000 92 D15 0.07189 0.02286 0.000001000.00000 93 D16 0.03368 -0.02700 0.000001000.00000 94 D17 0.00707 -0.00715 0.000001000.00000 95 D18 0.04321 -0.02732 0.000001000.00000 96 D19 0.03542 -0.02723 0.000001000.00000 97 D20 0.00881 -0.00738 0.000001000.00000 98 D21 0.04495 -0.02755 0.000001000.00000 99 D22 0.01112 -0.02442 0.000001000.00000 100 D23 -0.01549 -0.00457 0.000001000.00000 101 D24 0.02065 -0.02474 0.000001000.00000 102 D25 -0.02565 -0.02363 0.000001000.00000 103 D26 -0.01694 0.01556 0.000001000.00000 104 D27 -0.01749 0.00576 0.000001000.00000 105 D28 -0.00878 0.04495 0.000001000.00000 106 D29 -0.01036 0.01709 0.000001000.00000 107 D30 0.15784 -0.15928 0.000001000.00000 108 D31 0.06984 -0.05892 0.000001000.00000 109 D32 0.00152 0.05032 0.000001000.00000 110 D33 0.16973 -0.12605 0.000001000.00000 111 D34 0.08173 -0.02570 0.000001000.00000 112 D35 -0.11327 0.12297 0.000001000.00000 113 D36 -0.10694 0.11991 0.000001000.00000 114 D37 -0.10973 0.14746 0.000001000.00000 115 D38 0.05188 -0.04711 0.000001000.00000 116 D39 0.05821 -0.05017 0.000001000.00000 117 D40 0.05542 -0.02262 0.000001000.00000 118 D41 -0.01391 0.01062 0.000001000.00000 119 D42 -0.00758 0.00756 0.000001000.00000 120 D43 -0.01036 0.03511 0.000001000.00000 121 D44 -0.01675 0.00698 0.000001000.00000 122 D45 -0.04292 0.01277 0.000001000.00000 123 D46 -0.04988 0.02221 0.000001000.00000 124 D47 -0.00890 -0.00356 0.000001000.00000 125 D48 -0.03507 0.00222 0.000001000.00000 126 D49 -0.04202 0.01167 0.000001000.00000 127 D50 0.00506 -0.00577 0.000001000.00000 128 D51 -0.02111 0.00001 0.000001000.00000 129 D52 -0.02807 0.00946 0.000001000.00000 130 D53 -0.06159 -0.00016 0.000001000.00000 131 D54 -0.06314 -0.05215 0.000001000.00000 132 D55 -0.06830 -0.05254 0.000001000.00000 133 D56 -0.05840 0.02002 0.000001000.00000 134 D57 -0.05995 -0.03196 0.000001000.00000 135 D58 -0.06510 -0.03235 0.000001000.00000 136 D59 -0.06689 0.02371 0.000001000.00000 137 D60 -0.06844 -0.02828 0.000001000.00000 138 D61 -0.07359 -0.02867 0.000001000.00000 139 D62 0.00737 -0.06701 0.000001000.00000 140 D63 -0.00911 -0.01303 0.000001000.00000 141 D64 -0.00156 -0.04052 0.000001000.00000 142 D65 0.11131 -0.04877 0.000001000.00000 143 D66 -0.07548 0.00897 0.000001000.00000 144 D67 0.12886 -0.16015 0.000001000.00000 145 D68 0.00286 -0.00038 0.000001000.00000 146 D69 -0.06335 0.06108 0.000001000.00000 147 D70 0.12337 -0.12140 0.000001000.00000 148 D71 0.06567 -0.04635 0.000001000.00000 149 D72 -0.00053 0.01511 0.000001000.00000 150 D73 0.18619 -0.16737 0.000001000.00000 151 D74 -0.12058 0.10399 0.000001000.00000 152 D75 -0.18678 0.16545 0.000001000.00000 153 D76 -0.00006 -0.01703 0.000001000.00000 154 D77 -0.03217 -0.00413 0.000001000.00000 155 D78 -0.02771 0.00014 0.000001000.00000 156 D79 -0.18327 0.12610 0.000001000.00000 157 D80 -0.17880 0.13037 0.000001000.00000 158 D81 -0.00316 -0.02010 0.000001000.00000 159 D82 0.00131 -0.01583 0.000001000.00000 160 D83 0.06267 -0.02852 0.000001000.00000 161 D84 0.06838 -0.01693 0.000001000.00000 162 D85 -0.00242 0.03719 0.000001000.00000 163 D86 0.00330 0.04877 0.000001000.00000 164 D87 0.18045 -0.13325 0.000001000.00000 165 D88 0.18616 -0.12167 0.000001000.00000 166 D89 -0.00524 -0.06127 0.000001000.00000 167 D90 -0.00068 -0.05219 0.000001000.00000 168 D91 0.00513 0.05085 0.000001000.00000 169 D92 0.00157 0.04752 0.000001000.00000 RFO step: Lambda0=7.020541770D-06 Lambda=-6.29183481D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01599599 RMS(Int)= 0.00014239 Iteration 2 RMS(Cart)= 0.00019170 RMS(Int)= 0.00004567 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08288 -0.00003 0.00000 0.00021 0.00021 2.08310 R2 2.63230 -0.00056 0.00000 0.00027 0.00030 2.63260 R3 2.81624 0.00029 0.00000 0.00075 0.00072 2.81696 R4 4.09432 0.00024 0.00000 -0.00372 -0.00381 4.09051 R5 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R6 2.64151 0.00005 0.00000 -0.00197 -0.00193 2.63958 R7 2.08002 -0.00001 0.00000 -0.00018 -0.00018 2.07984 R8 2.63099 0.00027 0.00000 0.00281 0.00282 2.63381 R9 2.08297 0.00002 0.00000 0.00020 0.00020 2.08317 R10 2.81621 0.00023 0.00000 0.00162 0.00163 2.81784 R11 4.09158 0.00030 0.00000 -0.01556 -0.01555 4.07603 R12 2.12811 0.00000 0.00000 -0.00020 -0.00020 2.12791 R13 2.12118 -0.00001 0.00000 -0.00008 -0.00008 2.12111 R14 2.87851 -0.00005 0.00000 -0.00039 -0.00042 2.87809 R15 2.12076 0.00007 0.00000 -0.00002 0.00000 2.12076 R16 2.12828 -0.00001 0.00000 -0.00006 -0.00006 2.12822 R17 4.24014 0.00003 0.00000 -0.00991 -0.00986 4.23028 R18 2.06543 -0.00008 0.00000 -0.00021 -0.00019 2.06525 R19 2.65945 0.00006 0.00000 0.00304 0.00303 2.66249 R20 2.81517 -0.00026 0.00000 -0.00179 -0.00179 2.81338 R21 2.06522 -0.00003 0.00000 0.00025 0.00025 2.06547 R22 2.81267 0.00052 0.00000 0.00247 0.00247 2.81514 R23 2.30659 -0.00001 0.00000 -0.00009 -0.00009 2.30650 R24 2.66277 0.00005 0.00000 -0.00078 -0.00078 2.66199 R25 2.66288 -0.00014 0.00000 -0.00044 -0.00045 2.66242 R26 2.30649 -0.00012 0.00000 0.00005 0.00005 2.30653 A1 2.09456 -0.00005 0.00000 -0.00089 -0.00089 2.09368 A2 2.03159 -0.00019 0.00000 -0.00267 -0.00265 2.02895 A3 1.70806 -0.00003 0.00000 0.00280 0.00282 1.71088 A4 2.08962 0.00029 0.00000 0.00326 0.00325 2.09288 A5 1.68949 -0.00006 0.00000 0.00099 0.00103 1.69052 A6 1.65792 -0.00006 0.00000 -0.00304 -0.00315 1.65477 A7 2.10752 0.00001 0.00000 -0.00021 -0.00019 2.10733 A8 2.06366 -0.00005 0.00000 -0.00096 -0.00099 2.06266 A9 2.09942 0.00005 0.00000 0.00132 0.00133 2.10075 A10 2.09906 0.00004 0.00000 0.00168 0.00169 2.10075 A11 2.06409 -0.00002 0.00000 -0.00165 -0.00171 2.06238 A12 2.10782 -0.00002 0.00000 -0.00082 -0.00080 2.10702 A13 2.09477 -0.00007 0.00000 -0.00171 -0.00169 2.09308 A14 2.08969 0.00018 0.00000 0.00523 0.00523 2.09493 A15 1.69672 -0.00024 0.00000 -0.00172 -0.00172 1.69500 A16 2.03138 -0.00004 0.00000 -0.00383 -0.00383 2.02755 A17 1.70846 -0.00002 0.00000 0.00232 0.00236 1.71082 A18 1.64980 0.00011 0.00000 0.00033 0.00025 1.65005 A19 1.87560 0.00010 0.00000 0.00093 0.00099 1.87660 A20 1.92238 0.00002 0.00000 -0.00182 -0.00182 1.92056 A21 1.98218 -0.00022 0.00000 -0.00059 -0.00069 1.98149 A22 1.85645 0.00000 0.00000 0.00098 0.00096 1.85741 A23 1.90406 -0.00005 0.00000 -0.00059 -0.00057 1.90349 A24 1.91838 0.00016 0.00000 0.00121 0.00124 1.91962 A25 1.98296 0.00006 0.00000 -0.00214 -0.00219 1.98078 A26 1.92189 -0.00002 0.00000 0.00053 0.00053 1.92243 A27 1.87425 -0.00002 0.00000 0.00020 0.00019 1.87445 A28 1.91944 0.00000 0.00000 0.00077 0.00076 1.92020 A29 1.90243 -0.00004 0.00000 0.00162 0.00166 1.90410 A30 1.85804 0.00001 0.00000 -0.00092 -0.00089 1.85715 A31 1.74058 0.00004 0.00000 -0.00451 -0.00471 1.73587 A32 1.82193 0.00008 0.00000 0.01016 0.00994 1.83188 A33 1.53915 0.00001 0.00000 0.00716 0.00714 1.54629 A34 1.87519 -0.00003 0.00000 0.00212 0.00200 1.87719 A35 1.75301 -0.00010 0.00000 -0.00565 -0.00556 1.74744 A36 2.20051 0.00012 0.00000 0.00111 0.00110 2.20161 A37 2.10765 -0.00024 0.00000 -0.00577 -0.00576 2.10189 A38 1.86643 0.00016 0.00000 0.00207 0.00208 1.86851 A39 1.88013 -0.00009 0.00000 -0.00269 -0.00284 1.87729 A40 1.55517 -0.00023 0.00000 -0.00821 -0.00818 1.54699 A41 1.72665 0.00045 0.00000 0.02349 0.02360 1.75025 A42 2.20180 0.00008 0.00000 0.00042 0.00040 2.20220 A43 1.86956 -0.00024 0.00000 -0.00370 -0.00371 1.86585 A44 2.10396 0.00013 0.00000 -0.00162 -0.00163 2.10233 A45 2.35242 0.00010 0.00000 -0.00097 -0.00098 2.35144 A46 1.90182 -0.00003 0.00000 0.00174 0.00175 1.90357 A47 2.02890 -0.00007 0.00000 -0.00075 -0.00075 2.02815 A48 1.88431 -0.00002 0.00000 -0.00010 -0.00011 1.88420 A49 1.90259 0.00013 0.00000 -0.00001 -0.00002 1.90257 A50 2.35209 -0.00008 0.00000 0.00020 0.00020 2.35229 A51 2.02845 -0.00005 0.00000 -0.00017 -0.00017 2.02828 D1 -0.02251 0.00003 0.00000 0.00473 0.00474 -0.01777 D2 2.94974 0.00011 0.00000 0.00586 0.00584 2.95558 D3 2.71923 0.00015 0.00000 0.00330 0.00334 2.72257 D4 -0.59171 0.00023 0.00000 0.00443 0.00445 -0.58726 D5 -1.82334 0.00011 0.00000 0.00104 0.00099 -1.82236 D6 1.14890 0.00020 0.00000 0.00217 0.00209 1.15100 D7 -2.96408 0.00000 0.00000 0.01234 0.01237 -2.95171 D8 -0.80226 0.00003 0.00000 0.01220 0.01218 -0.79008 D9 1.21398 0.00002 0.00000 0.01150 0.01151 1.22548 D10 0.56337 -0.00014 0.00000 0.01339 0.01338 0.57676 D11 2.72519 -0.00012 0.00000 0.01325 0.01319 2.73838 D12 -1.54176 -0.00012 0.00000 0.01254 0.01252 -1.52924 D13 -1.19528 -0.00010 0.00000 0.01341 0.01342 -1.18185 D14 0.96654 -0.00008 0.00000 0.01327 0.01323 0.97978 D15 2.98278 -0.00008 0.00000 0.01256 0.01256 2.99534 D16 0.91632 -0.00014 0.00000 0.01613 0.01612 0.93244 D17 3.14022 -0.00001 0.00000 0.02039 0.02039 -3.12257 D18 -1.19487 0.00011 0.00000 0.02103 0.02102 -1.17384 D19 3.03977 -0.00021 0.00000 0.01607 0.01608 3.05585 D20 -1.01952 -0.00008 0.00000 0.02033 0.02035 -0.99916 D21 0.92858 0.00004 0.00000 0.02097 0.02099 0.94957 D22 -1.13547 0.00007 0.00000 0.01899 0.01898 -1.11648 D23 1.08844 0.00020 0.00000 0.02326 0.02325 1.11169 D24 3.03653 0.00032 0.00000 0.02389 0.02389 3.06042 D25 -2.97401 -0.00003 0.00000 -0.00550 -0.00548 -2.97948 D26 0.00155 -0.00005 0.00000 -0.01097 -0.01097 -0.00942 D27 -0.00095 0.00005 0.00000 -0.00453 -0.00452 -0.00547 D28 2.97461 0.00003 0.00000 -0.01000 -0.01001 2.96459 D29 -2.94993 0.00003 0.00000 -0.00194 -0.00192 -2.95186 D30 0.59138 -0.00014 0.00000 -0.00021 -0.00023 0.59116 D31 -1.14407 -0.00017 0.00000 -0.00073 -0.00065 -1.14472 D32 0.02476 0.00001 0.00000 -0.00719 -0.00719 0.01757 D33 -2.71711 -0.00015 0.00000 -0.00546 -0.00549 -2.72260 D34 1.83062 -0.00018 0.00000 -0.00598 -0.00592 1.82471 D35 1.53955 0.00009 0.00000 0.01717 0.01720 1.55675 D36 -2.72829 0.00016 0.00000 0.01790 0.01794 -2.71036 D37 -0.56807 0.00023 0.00000 0.01764 0.01765 -0.55042 D38 -1.21640 -0.00006 0.00000 0.01846 0.01845 -1.19795 D39 0.79894 0.00001 0.00000 0.01919 0.01919 0.81813 D40 2.95916 0.00008 0.00000 0.01893 0.01891 2.97807 D41 -2.98137 -0.00008 0.00000 0.01636 0.01634 -2.96503 D42 -0.96603 -0.00002 0.00000 0.01708 0.01708 -0.94895 D43 1.19419 0.00005 0.00000 0.01683 0.01680 1.21099 D44 0.98290 0.00018 0.00000 0.02410 0.02407 1.00697 D45 -3.06782 0.00016 0.00000 0.02071 0.02070 -3.04712 D46 -0.95939 0.00029 0.00000 0.01942 0.01937 -0.94002 D47 3.10838 0.00004 0.00000 0.02246 0.02245 3.13083 D48 -0.94234 0.00002 0.00000 0.01907 0.01909 -0.92326 D49 1.16609 0.00015 0.00000 0.01778 0.01775 1.18384 D50 -1.12479 0.00002 0.00000 0.01898 0.01896 -1.10582 D51 1.10768 0.00000 0.00000 0.01559 0.01560 1.12328 D52 -3.06708 0.00012 0.00000 0.01430 0.01426 -3.05282 D53 0.00324 0.00002 0.00000 -0.02237 -0.02233 -0.01909 D54 -2.15991 0.00000 0.00000 -0.02210 -0.02202 -2.18193 D55 2.09243 0.00001 0.00000 -0.02236 -0.02233 2.07010 D56 -2.08829 0.00007 0.00000 -0.02275 -0.02274 -2.11103 D57 2.03174 0.00006 0.00000 -0.02248 -0.02243 2.00931 D58 0.00090 0.00006 0.00000 -0.02274 -0.02275 -0.02185 D59 2.16563 0.00001 0.00000 -0.02427 -0.02427 2.14136 D60 0.00248 0.00000 0.00000 -0.02400 -0.02396 -0.02148 D61 -2.02836 0.00000 0.00000 -0.02426 -0.02428 -2.05264 D62 -0.58330 0.00000 0.00000 -0.02135 -0.02137 -0.60467 D63 1.61493 0.00006 0.00000 -0.02315 -0.02324 1.59169 D64 -2.60974 0.00003 0.00000 -0.02134 -0.02137 -2.63111 D65 -0.36910 0.00001 0.00000 0.03554 0.03554 -0.33356 D66 -1.24043 0.00002 0.00000 -0.02509 -0.02514 -1.26557 D67 2.44991 -0.00011 0.00000 -0.01946 -0.01958 2.43033 D68 0.02071 -0.00021 0.00000 -0.02590 -0.02591 -0.00520 D69 -1.76492 0.00012 0.00000 -0.01299 -0.01293 -1.77786 D70 1.86380 0.00015 0.00000 -0.00208 -0.00204 1.86175 D71 1.78052 -0.00017 0.00000 -0.01425 -0.01435 1.76617 D72 -0.00512 0.00016 0.00000 -0.00133 -0.00137 -0.00648 D73 -2.65958 0.00020 0.00000 0.00958 0.00952 -2.65006 D74 -1.84874 -0.00015 0.00000 -0.02129 -0.02135 -1.87009 D75 2.64881 0.00018 0.00000 -0.00837 -0.00836 2.64045 D76 -0.00565 0.00021 0.00000 0.00254 0.00253 -0.00313 D77 -1.94412 -0.00015 0.00000 -0.00200 -0.00191 -1.94603 D78 1.20972 -0.00006 0.00000 -0.00388 -0.00381 1.20591 D79 2.69599 -0.00005 0.00000 -0.00573 -0.00569 2.69030 D80 -0.43337 0.00004 0.00000 -0.00760 -0.00759 -0.44095 D81 0.01075 -0.00017 0.00000 -0.00129 -0.00131 0.00945 D82 -3.11860 -0.00009 0.00000 -0.00317 -0.00321 -3.12180 D83 -1.20373 0.00001 0.00000 0.00488 0.00481 -1.19892 D84 1.94951 -0.00017 0.00000 0.00227 0.00220 1.95170 D85 3.12875 0.00000 0.00000 -0.00039 -0.00035 3.12840 D86 -0.00120 -0.00018 0.00000 -0.00299 -0.00296 -0.00416 D87 0.44149 0.00004 0.00000 0.00906 0.00906 0.45055 D88 -2.68846 -0.00015 0.00000 0.00645 0.00645 -2.68201 D89 0.00796 0.00007 0.00000 0.00216 0.00213 0.01009 D90 -3.12442 -0.00007 0.00000 0.00011 0.00007 -3.12435 D91 -0.01149 0.00006 0.00000 -0.00058 -0.00055 -0.01204 D92 3.12041 -0.00001 0.00000 0.00091 0.00096 3.12137 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.065154 0.001800 NO RMS Displacement 0.015999 0.001200 NO Predicted change in Energy=-2.868940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338068 1.066922 1.185331 2 1 0 2.329308 0.964727 0.714030 3 6 0 0.186218 0.998485 0.404745 4 1 0 0.252580 0.859491 -0.685044 5 6 0 -1.046548 0.904487 1.054764 6 1 0 -1.962961 0.695713 0.482116 7 6 0 -1.054860 0.872849 2.448131 8 1 0 -1.982845 0.620378 2.986935 9 6 0 -0.035953 1.642519 3.218143 10 1 0 -0.452742 2.673408 3.395701 11 1 0 0.110568 1.180756 4.230655 12 6 0 1.303043 1.763796 2.502617 13 1 0 2.127252 1.384026 3.162858 14 1 0 1.522648 2.852121 2.313774 15 1 0 2.164748 -0.756860 2.509867 16 6 0 1.197689 -0.921869 2.028249 17 6 0 -0.048320 -1.020886 2.678427 18 1 0 -0.221307 -0.952214 3.755464 19 6 0 -0.912847 -1.886604 1.828508 20 8 0 -2.056148 -2.305550 1.912664 21 8 0 -0.185896 -2.286897 0.690245 22 6 0 1.104603 -1.728838 0.780617 23 8 0 1.874358 -2.000878 -0.126713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102327 0.000000 3 C 1.393110 2.165555 0.000000 4 H 2.172468 2.506248 1.100620 0.000000 5 C 2.393706 3.393542 1.396808 2.171794 0.000000 6 H 3.395453 4.306939 2.171780 2.509523 1.100602 7 C 2.712643 3.803701 2.394052 3.395050 1.393751 8 H 3.804424 4.886648 3.393450 4.305546 2.165792 9 C 2.520232 3.510619 2.894710 3.991398 2.499241 10 H 3.267037 4.225015 3.487041 4.521090 2.993606 11 H 3.285379 4.163668 3.830996 4.928233 3.391390 12 C 1.490672 2.211510 2.496811 3.475978 2.890548 13 H 2.152668 2.492669 3.394619 4.312294 3.840185 14 H 2.119997 2.602333 2.977650 3.817925 3.461091 15 H 2.400828 2.493185 3.380437 4.059118 3.897412 16 C 2.164603 2.562611 2.710460 3.380596 3.052842 17 C 2.917250 3.668055 3.049999 3.865138 2.709206 18 H 3.621345 4.408017 3.898540 4.819227 3.379666 19 C 3.768768 4.459116 3.399821 3.900923 2.899439 20 O 4.839761 5.600326 4.268334 4.700616 3.472696 21 O 3.716945 4.110946 3.318692 3.461710 3.325436 22 C 2.834532 2.959667 2.902240 3.094116 3.411305 23 O 3.379418 3.115869 3.482591 3.335207 4.285874 6 7 8 9 10 6 H 0.000000 7 C 2.172841 0.000000 8 H 2.506031 1.102364 0.000000 9 C 3.477880 1.491135 2.211022 0.000000 10 H 3.831582 2.121897 2.592921 1.126042 0.000000 11 H 4.311188 2.151842 2.498648 1.122441 1.800687 12 C 3.986228 2.521203 3.512695 1.523022 2.169740 13 H 4.938623 3.301208 4.184137 2.179296 2.893629 14 H 4.489380 3.252555 4.209786 2.170312 2.259351 15 H 4.822834 3.609105 4.396237 3.331930 4.404849 16 C 3.872571 2.910548 3.662430 3.084446 4.185673 17 C 3.381766 2.156940 2.555642 2.717567 3.784950 18 H 4.057564 2.394741 2.483284 2.656259 3.650770 19 C 3.095783 2.831728 2.961724 3.892909 4.843708 20 O 3.326068 3.375133 3.117769 4.623063 5.436942 21 O 3.478109 3.718772 4.117774 4.674727 5.656442 22 C 3.921415 3.769968 4.463069 4.313751 5.351986 23 O 4.729407 4.844424 5.607477 5.302046 6.298551 11 12 13 14 15 11 H 0.000000 12 C 2.179002 0.000000 13 H 2.290966 1.122258 0.000000 14 H 2.908928 1.126205 1.800497 0.000000 15 H 3.306830 2.663887 2.238570 3.670897 0.000000 16 C 3.233181 2.729271 2.732870 3.798700 1.092881 17 C 2.698497 3.100249 3.278931 4.195365 2.235127 18 H 2.210319 3.357079 3.365253 4.426376 2.698690 19 C 4.028199 4.323195 4.660441 5.350012 3.348457 20 O 4.714029 5.309594 5.716362 6.290487 4.535533 21 O 4.964577 4.680785 4.994011 5.653713 3.343287 22 C 4.621321 3.899123 4.051025 4.848764 2.249212 23 O 5.676302 4.627370 4.726818 5.443461 2.929755 16 17 18 19 20 16 C 0.000000 17 C 1.408927 0.000000 18 H 2.235562 1.093000 0.000000 19 C 2.329157 1.489710 2.250438 0.000000 20 O 3.537709 2.503623 2.931565 1.220547 0.000000 21 O 2.359632 2.361055 3.343382 1.408665 2.234391 22 C 1.488774 2.330689 3.348267 2.278831 3.406534 23 O 2.503198 3.539193 4.534622 3.406532 4.438554 21 22 23 21 O 0.000000 22 C 1.408895 0.000000 23 O 2.234697 1.220564 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.303943 1.355433 0.305073 2 1 0 1.151096 2.442504 0.204874 3 6 0 0.850358 0.691043 1.442440 4 1 0 0.353092 1.242090 2.255112 5 6 0 0.856090 -0.705742 1.436803 6 1 0 0.367840 -1.267378 2.247668 7 6 0 1.304592 -1.357164 0.289180 8 1 0 1.156354 -2.444080 0.180349 9 6 0 2.394878 -0.756658 -0.531888 10 1 0 3.373930 -1.135386 -0.124467 11 1 0 2.327435 -1.125615 -1.589809 12 6 0 2.403285 0.766201 -0.511232 13 1 0 2.362724 1.164879 -1.559504 14 1 0 3.377093 1.123366 -0.072520 15 1 0 0.144492 1.349635 -1.797215 16 6 0 -0.276971 0.704303 -1.022423 17 6 0 -0.277264 -0.704623 -1.023950 18 1 0 0.138758 -1.349043 -1.802601 19 6 0 -1.468364 -1.138412 -0.241427 20 8 0 -1.950910 -2.218017 0.060796 21 8 0 -2.156477 0.001267 0.218973 22 6 0 -1.468614 1.140417 -0.243808 23 8 0 -1.953164 2.220530 0.053420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571889 0.8569100 0.6506298 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5367088722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003108 -0.000177 0.001629 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514890547953E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526614 -0.000604170 0.000370530 2 1 0.000028739 -0.000044810 -0.000002610 3 6 -0.000233365 0.000112145 0.000019837 4 1 -0.000013455 0.000094191 -0.000002194 5 6 0.000190738 -0.000396901 0.000232899 6 1 -0.000006344 0.000019603 0.000030080 7 6 0.000223468 -0.000096925 0.000327059 8 1 -0.000111309 0.000065749 -0.000020915 9 6 -0.000175972 0.000292240 -0.000324236 10 1 -0.000018631 -0.000002978 -0.000039035 11 1 0.000051217 0.000109246 0.000035403 12 6 -0.000206544 0.000016781 -0.000264000 13 1 -0.000070112 -0.000149457 0.000026882 14 1 -0.000024494 0.000011447 0.000041143 15 1 -0.000000309 0.000034944 0.000104389 16 6 0.000448093 0.000632426 0.000008932 17 6 -0.000326899 -0.000009756 -0.000647952 18 1 0.000090578 -0.000221535 0.000048096 19 6 -0.000228425 0.000076065 0.000175380 20 8 -0.000082753 -0.000042040 0.000051634 21 8 -0.000003710 -0.000108040 -0.000014069 22 6 -0.000089332 0.000178192 -0.000116640 23 8 0.000032205 0.000033583 -0.000040614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647952 RMS 0.000209986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584821 RMS 0.000102512 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03651 0.00126 0.00599 0.01064 0.01137 Eigenvalues --- 0.01257 0.01394 0.01475 0.01771 0.01908 Eigenvalues --- 0.02036 0.02201 0.02473 0.02645 0.03295 Eigenvalues --- 0.03458 0.03577 0.03772 0.03776 0.03848 Eigenvalues --- 0.04375 0.04547 0.05070 0.05168 0.05798 Eigenvalues --- 0.06443 0.07443 0.07791 0.08554 0.09260 Eigenvalues --- 0.10625 0.10753 0.11021 0.11210 0.12478 Eigenvalues --- 0.13246 0.15570 0.15951 0.20865 0.27722 Eigenvalues --- 0.28264 0.29328 0.30880 0.31405 0.32048 Eigenvalues --- 0.32844 0.34073 0.34105 0.34674 0.35469 Eigenvalues --- 0.35931 0.36275 0.36847 0.37539 0.38530 Eigenvalues --- 0.39487 0.41495 0.46802 0.49734 0.54309 Eigenvalues --- 0.64282 1.17105 1.180601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D30 1 0.49093 0.45503 0.16836 -0.16696 -0.15832 D67 D10 D37 D4 D87 1 -0.14959 -0.14650 0.14094 0.14040 -0.13454 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00624 -0.00044 -0.00031 -0.03651 2 R2 0.05456 -0.11824 -0.00002 0.00126 3 R3 0.02315 -0.01766 -0.00011 0.00599 4 R4 -0.31743 0.45503 -0.00006 0.01064 5 R5 -0.00228 0.00133 0.00009 0.01137 6 R6 -0.03242 0.10617 0.00003 0.01257 7 R7 -0.00228 0.00106 -0.00015 0.01394 8 R8 0.05132 -0.11470 -0.00019 0.01475 9 R9 0.00624 -0.00112 -0.00008 0.01771 10 R10 0.01898 -0.01759 -0.00009 0.01908 11 R11 -0.29186 0.49093 -0.00002 0.02036 12 R12 -0.00245 0.00248 -0.00013 0.02201 13 R13 -0.00141 -0.00175 -0.00005 0.02473 14 R14 0.00220 0.01529 0.00021 0.02645 15 R15 0.00175 -0.00478 -0.00010 0.03295 16 R16 -0.00178 0.00344 0.00005 0.03458 17 R17 0.27105 0.12470 -0.00003 0.03577 18 R18 0.00484 -0.00453 -0.00014 0.03772 19 R19 0.06370 -0.13182 0.00002 0.03776 20 R20 0.00400 0.00413 0.00004 0.03848 21 R21 0.01088 -0.00239 -0.00017 0.04375 22 R22 0.00657 -0.00473 0.00020 0.04547 23 R23 0.00079 -0.00244 -0.00006 0.05070 24 R24 -0.00181 0.00943 -0.00001 0.05168 25 R25 -0.00343 0.01037 -0.00008 0.05798 26 R26 0.00079 -0.00265 -0.00015 0.06443 27 A1 -0.01411 0.01826 0.00013 0.07443 28 A2 0.00470 0.01047 -0.00008 0.07791 29 A3 -0.00525 -0.00856 0.00002 0.08554 30 A4 -0.05415 0.02772 -0.00029 0.09260 31 A5 0.07415 -0.07310 -0.00041 0.10625 32 A6 0.09353 -0.06250 0.00019 0.10753 33 A7 -0.00669 0.02320 0.00034 0.11021 34 A8 -0.01788 0.02261 -0.00016 0.11210 35 A9 0.02608 -0.04178 0.00031 0.12478 36 A10 0.02726 -0.04224 0.00039 0.13246 37 A11 -0.02098 0.02783 -0.00005 0.15570 38 A12 -0.00465 0.02015 -0.00013 0.15951 39 A13 -0.01623 0.01325 0.00024 0.20865 40 A14 -0.04184 0.03396 0.00039 0.27722 41 A15 0.06690 -0.07186 -0.00007 0.28264 42 A16 -0.00162 0.01386 -0.00006 0.29328 43 A17 0.03675 -0.02916 -0.00002 0.30880 44 A18 0.04889 -0.05486 0.00003 0.31405 45 A19 0.00340 -0.01229 -0.00002 0.32048 46 A20 0.00029 0.00462 -0.00011 0.32844 47 A21 -0.01350 0.01311 0.00026 0.34073 48 A22 0.00362 0.00131 0.00011 0.34105 49 A23 0.00207 -0.01969 -0.00005 0.34674 50 A24 0.00516 0.01130 0.00020 0.35469 51 A25 -0.02248 0.03028 -0.00019 0.35931 52 A26 0.00888 0.02315 -0.00008 0.36275 53 A27 0.00431 -0.03977 -0.00007 0.36847 54 A28 0.00757 -0.00118 -0.00004 0.37539 55 A29 0.00363 -0.03018 0.00000 0.38530 56 A30 -0.00074 0.01526 -0.00006 0.39487 57 A31 -0.09735 0.02743 -0.00006 0.41495 58 A32 -0.04295 0.01919 0.00001 0.46802 59 A33 0.07439 -0.06086 -0.00040 0.49734 60 A34 -0.01407 0.01797 -0.00025 0.54309 61 A35 0.11675 -0.10229 -0.00004 0.64282 62 A36 -0.04935 0.03645 -0.00003 1.17105 63 A37 -0.03160 0.01950 0.00013 1.18060 64 A38 -0.00661 0.01504 0.000001000.00000 65 A39 0.02637 -0.02834 0.000001000.00000 66 A40 0.05259 -0.03467 0.000001000.00000 67 A41 0.10206 -0.11626 0.000001000.00000 68 A42 -0.04919 0.02521 0.000001000.00000 69 A43 -0.01548 0.03554 0.000001000.00000 70 A44 -0.02463 0.02595 0.000001000.00000 71 A45 -0.00566 0.01462 0.000001000.00000 72 A46 0.00936 -0.02548 0.000001000.00000 73 A47 -0.00373 0.01079 0.000001000.00000 74 A48 0.00738 -0.00751 0.000001000.00000 75 A49 0.00542 -0.01692 0.000001000.00000 76 A50 -0.00372 0.00834 0.000001000.00000 77 A51 -0.00174 0.00854 0.000001000.00000 78 D1 0.00197 -0.04478 0.000001000.00000 79 D2 0.01462 -0.02182 0.000001000.00000 80 D3 -0.17694 0.11744 0.000001000.00000 81 D4 -0.16429 0.14040 0.000001000.00000 82 D5 -0.03420 0.00599 0.000001000.00000 83 D6 -0.02154 0.02894 0.000001000.00000 84 D7 0.02070 0.01146 0.000001000.00000 85 D8 0.02100 0.04992 0.000001000.00000 86 D9 0.02715 0.05800 0.000001000.00000 87 D10 0.19676 -0.14650 0.000001000.00000 88 D11 0.19705 -0.10804 0.000001000.00000 89 D12 0.20321 -0.09996 0.000001000.00000 90 D13 0.06429 -0.02877 0.000001000.00000 91 D14 0.06458 0.00969 0.000001000.00000 92 D15 0.07074 0.01777 0.000001000.00000 93 D16 0.03332 -0.03399 0.000001000.00000 94 D17 0.00582 -0.01432 0.000001000.00000 95 D18 0.04212 -0.03420 0.000001000.00000 96 D19 0.03530 -0.03457 0.000001000.00000 97 D20 0.00779 -0.01490 0.000001000.00000 98 D21 0.04409 -0.03478 0.000001000.00000 99 D22 0.01045 -0.03062 0.000001000.00000 100 D23 -0.01705 -0.01095 0.000001000.00000 101 D24 0.01925 -0.03083 0.000001000.00000 102 D25 -0.02619 -0.02230 0.000001000.00000 103 D26 -0.01615 0.01727 0.000001000.00000 104 D27 -0.01684 0.00704 0.000001000.00000 105 D28 -0.00680 0.04661 0.000001000.00000 106 D29 -0.01160 0.01797 0.000001000.00000 107 D30 0.15799 -0.15832 0.000001000.00000 108 D31 0.06921 -0.05774 0.000001000.00000 109 D32 0.00173 0.05130 0.000001000.00000 110 D33 0.17132 -0.12499 0.000001000.00000 111 D34 0.08254 -0.02441 0.000001000.00000 112 D35 -0.11481 0.11586 0.000001000.00000 113 D36 -0.10847 0.11301 0.000001000.00000 114 D37 -0.11133 0.14094 0.000001000.00000 115 D38 0.05146 -0.05368 0.000001000.00000 116 D39 0.05780 -0.05653 0.000001000.00000 117 D40 0.05494 -0.02860 0.000001000.00000 118 D41 -0.01499 0.00510 0.000001000.00000 119 D42 -0.00865 0.00225 0.000001000.00000 120 D43 -0.01151 0.03019 0.000001000.00000 121 D44 -0.01759 -0.00126 0.000001000.00000 122 D45 -0.04452 0.00642 0.000001000.00000 123 D46 -0.05110 0.01673 0.000001000.00000 124 D47 -0.00959 -0.01178 0.000001000.00000 125 D48 -0.03651 -0.00411 0.000001000.00000 126 D49 -0.04309 0.00620 0.000001000.00000 127 D50 0.00446 -0.01327 0.000001000.00000 128 D51 -0.02247 -0.00559 0.000001000.00000 129 D52 -0.02904 0.00472 0.000001000.00000 130 D53 -0.05913 0.00777 0.000001000.00000 131 D54 -0.06016 -0.04386 0.000001000.00000 132 D55 -0.06567 -0.04413 0.000001000.00000 133 D56 -0.05615 0.02865 0.000001000.00000 134 D57 -0.05718 -0.02297 0.000001000.00000 135 D58 -0.06269 -0.02325 0.000001000.00000 136 D59 -0.06463 0.03205 0.000001000.00000 137 D60 -0.06566 -0.01958 0.000001000.00000 138 D61 -0.07117 -0.01985 0.000001000.00000 139 D62 0.00951 -0.05986 0.000001000.00000 140 D63 -0.00756 -0.00534 0.000001000.00000 141 D64 0.00033 -0.03312 0.000001000.00000 142 D65 0.10863 -0.06013 0.000001000.00000 143 D66 -0.07607 0.01889 0.000001000.00000 144 D67 0.12831 -0.14959 0.000001000.00000 145 D68 0.00329 0.00974 0.000001000.00000 146 D69 -0.06459 0.06678 0.000001000.00000 147 D70 0.12276 -0.11806 0.000001000.00000 148 D71 0.06720 -0.03917 0.000001000.00000 149 D72 -0.00068 0.01787 0.000001000.00000 150 D73 0.18667 -0.16696 0.000001000.00000 151 D74 -0.11980 0.11132 0.000001000.00000 152 D75 -0.18768 0.16836 0.000001000.00000 153 D76 -0.00034 -0.01647 0.000001000.00000 154 D77 -0.03270 -0.00339 0.000001000.00000 155 D78 -0.02820 0.00134 0.000001000.00000 156 D79 -0.18385 0.12578 0.000001000.00000 157 D80 -0.17936 0.13051 0.000001000.00000 158 D81 -0.00308 -0.02024 0.000001000.00000 159 D82 0.00141 -0.01551 0.000001000.00000 160 D83 0.06253 -0.02925 0.000001000.00000 161 D84 0.06852 -0.01823 0.000001000.00000 162 D85 -0.00232 0.03706 0.000001000.00000 163 D86 0.00367 0.04808 0.000001000.00000 164 D87 0.18074 -0.13454 0.000001000.00000 165 D88 0.18674 -0.12352 0.000001000.00000 166 D89 -0.00553 -0.06083 0.000001000.00000 167 D90 -0.00075 -0.05217 0.000001000.00000 168 D91 0.00529 0.05056 0.000001000.00000 169 D92 0.00171 0.04684 0.000001000.00000 RFO step: Lambda0=2.663645028D-06 Lambda=-2.22060651D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355082 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08310 0.00003 0.00000 -0.00004 -0.00004 2.08305 R2 2.63260 0.00012 0.00000 -0.00022 -0.00022 2.63238 R3 2.81696 -0.00017 0.00000 -0.00032 -0.00032 2.81664 R4 4.09051 -0.00058 0.00000 -0.00169 -0.00170 4.08881 R5 2.07987 -0.00001 0.00000 -0.00001 -0.00001 2.07986 R6 2.63958 -0.00002 0.00000 0.00085 0.00085 2.64044 R7 2.07984 -0.00001 0.00000 0.00011 0.00011 2.07994 R8 2.63381 -0.00022 0.00000 -0.00137 -0.00137 2.63244 R9 2.08317 0.00007 0.00000 -0.00005 -0.00005 2.08312 R10 2.81784 -0.00016 0.00000 -0.00098 -0.00098 2.81686 R11 4.07603 -0.00011 0.00000 0.01011 0.01011 4.08613 R12 2.12791 0.00000 0.00000 0.00006 0.00006 2.12797 R13 2.12111 -0.00001 0.00000 0.00010 0.00010 2.12120 R14 2.87809 -0.00002 0.00000 0.00001 0.00001 2.87811 R15 2.12076 0.00003 0.00000 0.00006 0.00006 2.12082 R16 2.12822 0.00000 0.00000 -0.00005 -0.00005 2.12817 R17 4.23028 0.00003 0.00000 -0.00443 -0.00443 4.22586 R18 2.06525 0.00004 0.00000 0.00011 0.00011 2.06536 R19 2.66249 0.00014 0.00000 -0.00104 -0.00104 2.66145 R20 2.81338 0.00005 0.00000 0.00085 0.00085 2.81423 R21 2.06547 0.00002 0.00000 -0.00005 -0.00005 2.06542 R22 2.81514 -0.00004 0.00000 -0.00102 -0.00102 2.81412 R23 2.30650 0.00010 0.00000 0.00003 0.00003 2.30653 R24 2.66199 0.00015 0.00000 0.00047 0.00047 2.66246 R25 2.66242 0.00022 0.00000 0.00036 0.00036 2.66278 R26 2.30653 0.00004 0.00000 0.00001 0.00001 2.30654 A1 2.09368 0.00009 0.00000 0.00056 0.00056 2.09424 A2 2.02895 0.00010 0.00000 0.00135 0.00135 2.03030 A3 1.71088 -0.00001 0.00000 -0.00093 -0.00093 1.70996 A4 2.09288 -0.00019 0.00000 -0.00209 -0.00209 2.09079 A5 1.69052 -0.00016 0.00000 0.00034 0.00034 1.69086 A6 1.65477 0.00019 0.00000 0.00102 0.00102 1.65579 A7 2.10733 0.00002 0.00000 0.00013 0.00013 2.10746 A8 2.06266 -0.00002 0.00000 0.00048 0.00047 2.06313 A9 2.10075 0.00000 0.00000 -0.00072 -0.00072 2.10003 A10 2.10075 -0.00003 0.00000 -0.00084 -0.00084 2.09992 A11 2.06238 0.00013 0.00000 0.00126 0.00125 2.06363 A12 2.10702 -0.00008 0.00000 0.00006 0.00007 2.10708 A13 2.09308 0.00002 0.00000 0.00083 0.00083 2.09390 A14 2.09493 -0.00009 0.00000 -0.00175 -0.00175 2.09317 A15 1.69500 -0.00026 0.00000 -0.00432 -0.00431 1.69069 A16 2.02755 0.00006 0.00000 0.00144 0.00144 2.02899 A17 1.71082 0.00007 0.00000 0.00028 0.00028 1.71110 A18 1.65005 0.00026 0.00000 0.00285 0.00283 1.65289 A19 1.87660 0.00002 0.00000 -0.00052 -0.00052 1.87608 A20 1.92056 0.00004 0.00000 0.00060 0.00060 1.92116 A21 1.98149 0.00000 0.00000 0.00081 0.00080 1.98228 A22 1.85741 -0.00001 0.00000 -0.00021 -0.00021 1.85719 A23 1.90349 0.00006 0.00000 0.00045 0.00045 1.90395 A24 1.91962 -0.00009 0.00000 -0.00117 -0.00116 1.91845 A25 1.98078 0.00013 0.00000 0.00102 0.00102 1.98179 A26 1.92243 -0.00009 0.00000 -0.00021 -0.00022 1.92221 A27 1.87445 0.00001 0.00000 0.00018 0.00018 1.87462 A28 1.92020 -0.00005 0.00000 -0.00123 -0.00122 1.91898 A29 1.90410 -0.00007 0.00000 -0.00064 -0.00064 1.90345 A30 1.85715 0.00007 0.00000 0.00092 0.00092 1.85807 A31 1.73587 -0.00007 0.00000 0.00233 0.00233 1.73819 A32 1.83188 -0.00004 0.00000 -0.00059 -0.00059 1.83128 A33 1.54629 -0.00003 0.00000 -0.00058 -0.00058 1.54572 A34 1.87719 0.00014 0.00000 0.00154 0.00154 1.87873 A35 1.74744 -0.00011 0.00000 -0.00319 -0.00318 1.74426 A36 2.20161 -0.00004 0.00000 -0.00043 -0.00043 2.20117 A37 2.10189 0.00016 0.00000 0.00275 0.00275 2.10464 A38 1.86851 -0.00012 0.00000 -0.00116 -0.00116 1.86735 A39 1.87729 -0.00008 0.00000 -0.00088 -0.00088 1.87641 A40 1.54699 0.00013 0.00000 0.00101 0.00101 1.54799 A41 1.75025 -0.00005 0.00000 -0.00382 -0.00382 1.74643 A42 2.20220 -0.00015 0.00000 -0.00020 -0.00020 2.20201 A43 1.86585 0.00021 0.00000 0.00191 0.00191 1.86775 A44 2.10233 -0.00008 0.00000 -0.00011 -0.00012 2.10222 A45 2.35144 0.00004 0.00000 0.00054 0.00054 2.35198 A46 1.90357 -0.00016 0.00000 -0.00100 -0.00100 1.90257 A47 2.02815 0.00012 0.00000 0.00045 0.00045 2.02859 A48 1.88420 0.00007 0.00000 0.00017 0.00016 1.88437 A49 1.90257 -0.00001 0.00000 0.00010 0.00010 1.90267 A50 2.35229 -0.00002 0.00000 -0.00015 -0.00015 2.35214 A51 2.02828 0.00003 0.00000 0.00005 0.00005 2.02833 D1 -0.01777 -0.00005 0.00000 -0.00230 -0.00229 -0.02006 D2 2.95558 -0.00007 0.00000 -0.00314 -0.00314 2.95245 D3 2.72257 -0.00005 0.00000 -0.00250 -0.00250 2.72008 D4 -0.58726 -0.00007 0.00000 -0.00334 -0.00334 -0.59060 D5 -1.82236 0.00003 0.00000 -0.00155 -0.00155 -1.82391 D6 1.15100 0.00002 0.00000 -0.00240 -0.00239 1.14860 D7 -2.95171 -0.00001 0.00000 -0.00352 -0.00352 -2.95523 D8 -0.79008 -0.00005 0.00000 -0.00455 -0.00455 -0.79463 D9 1.22548 -0.00001 0.00000 -0.00347 -0.00347 1.22202 D10 0.57676 -0.00001 0.00000 -0.00318 -0.00318 0.57357 D11 2.73838 -0.00005 0.00000 -0.00421 -0.00421 2.73417 D12 -1.52924 -0.00001 0.00000 -0.00313 -0.00313 -1.53237 D13 -1.18185 0.00010 0.00000 -0.00379 -0.00379 -1.18564 D14 0.97978 0.00006 0.00000 -0.00482 -0.00481 0.97496 D15 2.99534 0.00010 0.00000 -0.00374 -0.00373 2.99161 D16 0.93244 0.00004 0.00000 0.00110 0.00110 0.93354 D17 -3.12257 0.00002 0.00000 0.00075 0.00075 -3.12182 D18 -1.17384 -0.00011 0.00000 -0.00135 -0.00135 -1.17519 D19 3.05585 0.00010 0.00000 0.00155 0.00156 3.05741 D20 -0.99916 0.00008 0.00000 0.00120 0.00120 -0.99796 D21 0.94957 -0.00005 0.00000 -0.00090 -0.00090 0.94867 D22 -1.11648 -0.00009 0.00000 -0.00033 -0.00033 -1.11681 D23 1.11169 -0.00011 0.00000 -0.00068 -0.00068 1.11101 D24 3.06042 -0.00024 0.00000 -0.00278 -0.00278 3.05764 D25 -2.97948 0.00002 0.00000 0.00334 0.00335 -2.97614 D26 -0.00942 0.00011 0.00000 0.00649 0.00649 -0.00292 D27 -0.00547 0.00001 0.00000 0.00259 0.00259 -0.00288 D28 2.96459 0.00009 0.00000 0.00573 0.00574 2.97033 D29 -2.95186 -0.00006 0.00000 -0.00139 -0.00139 -2.95325 D30 0.59116 -0.00002 0.00000 -0.00318 -0.00319 0.58797 D31 -1.14472 -0.00014 0.00000 -0.00352 -0.00352 -1.14824 D32 0.01757 0.00004 0.00000 0.00167 0.00168 0.01925 D33 -2.72260 0.00008 0.00000 -0.00012 -0.00012 -2.72272 D34 1.82471 -0.00004 0.00000 -0.00046 -0.00045 1.82425 D35 1.55675 0.00002 0.00000 -0.00253 -0.00252 1.55422 D36 -2.71036 0.00003 0.00000 -0.00276 -0.00275 -2.71311 D37 -0.55042 -0.00007 0.00000 -0.00324 -0.00323 -0.55365 D38 -1.19795 0.00007 0.00000 -0.00415 -0.00415 -1.20210 D39 0.81813 0.00008 0.00000 -0.00438 -0.00438 0.81375 D40 2.97807 -0.00002 0.00000 -0.00487 -0.00486 2.97321 D41 -2.96503 -0.00015 0.00000 -0.00620 -0.00620 -2.97123 D42 -0.94895 -0.00014 0.00000 -0.00643 -0.00643 -0.95538 D43 1.21099 -0.00023 0.00000 -0.00691 -0.00691 1.20408 D44 1.00697 0.00013 0.00000 0.00088 0.00088 1.00786 D45 -3.04712 0.00000 0.00000 0.00087 0.00087 -3.04625 D46 -0.94002 -0.00006 0.00000 0.00065 0.00064 -0.93938 D47 3.13083 0.00010 0.00000 0.00076 0.00077 3.13160 D48 -0.92326 -0.00003 0.00000 0.00075 0.00075 -0.92251 D49 1.18384 -0.00009 0.00000 0.00053 0.00052 1.18436 D50 -1.10582 0.00022 0.00000 0.00285 0.00285 -1.10297 D51 1.12328 0.00009 0.00000 0.00283 0.00284 1.12611 D52 -3.05282 0.00003 0.00000 0.00261 0.00261 -3.05021 D53 -0.01909 0.00005 0.00000 0.00579 0.00579 -0.01330 D54 -2.18193 0.00011 0.00000 0.00626 0.00627 -2.17566 D55 2.07010 0.00009 0.00000 0.00622 0.00622 2.07632 D56 -2.11103 -0.00001 0.00000 0.00561 0.00561 -2.10542 D57 2.00931 0.00005 0.00000 0.00609 0.00609 2.01541 D58 -0.02185 0.00003 0.00000 0.00604 0.00604 -0.01580 D59 2.14136 0.00003 0.00000 0.00627 0.00627 2.14763 D60 -0.02148 0.00009 0.00000 0.00674 0.00675 -0.01473 D61 -2.05264 0.00007 0.00000 0.00670 0.00670 -2.04594 D62 -0.60467 0.00010 0.00000 0.00500 0.00501 -0.59966 D63 1.59169 0.00017 0.00000 0.00528 0.00528 1.59697 D64 -2.63111 0.00010 0.00000 0.00440 0.00440 -2.62671 D65 -0.33356 0.00000 0.00000 -0.00515 -0.00515 -0.33872 D66 -1.26557 -0.00015 0.00000 0.00055 0.00055 -1.26502 D67 2.43033 -0.00013 0.00000 -0.00186 -0.00186 2.42847 D68 -0.00520 -0.00009 0.00000 -0.00067 -0.00067 -0.00588 D69 -1.77786 -0.00012 0.00000 -0.00120 -0.00120 -1.77905 D70 1.86175 -0.00009 0.00000 -0.00454 -0.00454 1.85722 D71 1.76617 -0.00003 0.00000 -0.00039 -0.00039 1.76577 D72 -0.00648 -0.00006 0.00000 -0.00092 -0.00092 -0.00740 D73 -2.65006 -0.00002 0.00000 -0.00426 -0.00426 -2.65432 D74 -1.87009 0.00003 0.00000 0.00277 0.00277 -1.86731 D75 2.64045 0.00000 0.00000 0.00225 0.00225 2.64269 D76 -0.00313 0.00003 0.00000 -0.00109 -0.00109 -0.00422 D77 -1.94603 -0.00011 0.00000 -0.00005 -0.00006 -1.94609 D78 1.20591 -0.00007 0.00000 0.00013 0.00012 1.20603 D79 2.69030 -0.00005 0.00000 0.00193 0.00194 2.69223 D80 -0.44095 0.00000 0.00000 0.00211 0.00212 -0.43884 D81 0.00945 -0.00003 0.00000 -0.00002 -0.00002 0.00943 D82 -3.12180 0.00001 0.00000 0.00016 0.00016 -3.12164 D83 -1.19892 -0.00007 0.00000 -0.00193 -0.00193 -1.20085 D84 1.95170 -0.00006 0.00000 -0.00002 -0.00003 1.95168 D85 3.12840 -0.00002 0.00000 -0.00004 -0.00004 3.12836 D86 -0.00416 -0.00002 0.00000 0.00187 0.00187 -0.00229 D87 0.45055 0.00004 0.00000 -0.00307 -0.00307 0.44748 D88 -2.68201 0.00005 0.00000 -0.00116 -0.00116 -2.68317 D89 0.01009 -0.00001 0.00000 -0.00188 -0.00188 0.00821 D90 -3.12435 0.00000 0.00000 -0.00037 -0.00037 -3.12472 D91 -0.01204 0.00002 0.00000 0.00119 0.00119 -0.01085 D92 3.12137 -0.00001 0.00000 0.00104 0.00104 3.12242 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.020143 0.001800 NO RMS Displacement 0.003549 0.001200 NO Predicted change in Energy=-9.784359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339262 1.064790 1.186472 2 1 0 2.330302 0.961739 0.714989 3 6 0 0.186850 0.997229 0.406844 4 1 0 0.252165 0.860165 -0.683249 5 6 0 -1.045937 0.900497 1.057394 6 1 0 -1.961516 0.689165 0.484243 7 6 0 -1.055854 0.873260 2.450120 8 1 0 -1.983400 0.620285 2.989388 9 6 0 -0.037690 1.646642 3.216389 10 1 0 -0.454571 2.678686 3.387077 11 1 0 0.107752 1.191415 4.232068 12 6 0 1.302903 1.762705 2.502979 13 1 0 2.123783 1.380176 3.165820 14 1 0 1.526010 2.850273 2.314047 15 1 0 2.166178 -0.757467 2.510531 16 6 0 1.199352 -0.923383 2.028622 17 6 0 -0.045798 -1.024884 2.678874 18 1 0 -0.218189 -0.958407 3.756115 19 6 0 -0.913126 -1.885434 1.827510 20 8 0 -2.056781 -2.303427 1.911850 21 8 0 -0.187206 -2.283313 0.687437 22 6 0 1.103882 -1.726158 0.777931 23 8 0 1.872284 -1.995469 -0.131364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102305 0.000000 3 C 1.392996 2.165779 0.000000 4 H 2.172443 2.506799 1.100616 0.000000 5 C 2.394332 3.394110 1.397260 2.171759 0.000000 6 H 3.395491 4.306652 2.171721 2.508519 1.100659 7 C 2.714788 3.805859 2.394715 3.395451 1.393027 8 H 3.806333 4.888508 3.394349 4.306223 2.165630 9 C 2.520935 3.511906 2.892351 3.988701 2.496908 10 H 3.265756 4.224155 3.481452 4.513762 2.989832 11 H 3.287599 4.166812 3.830966 4.928582 3.390307 12 C 1.490503 2.212240 2.495057 3.474288 2.889665 13 H 2.152385 2.494857 3.392684 4.311461 3.837013 14 H 2.119964 2.602006 2.977338 3.816673 3.463483 15 H 2.399488 2.491300 3.379674 4.059607 3.895912 16 C 2.163706 2.560931 2.709995 3.381191 3.051416 17 C 2.917600 3.667338 3.050440 3.866014 2.708609 18 H 3.622437 4.407972 3.899511 4.820414 3.379909 19 C 3.766697 4.456897 3.396761 3.898735 2.893463 20 O 4.837785 5.598239 4.265355 4.698307 3.466558 21 O 3.713346 4.107185 3.313700 3.457352 3.318272 22 C 2.830494 2.955141 2.897497 3.090233 3.405750 23 O 3.374313 3.109851 3.476579 3.329266 4.279693 6 7 8 9 10 6 H 0.000000 7 C 2.172277 0.000000 8 H 2.506187 1.102337 0.000000 9 C 3.475988 1.490619 2.211498 0.000000 10 H 3.828254 2.121082 2.594704 1.126072 0.000000 11 H 4.310490 2.151869 2.498672 1.122492 1.800608 12 C 3.985501 2.521436 3.513047 1.523028 2.170107 13 H 4.935385 3.298375 4.180612 2.178423 2.895339 14 H 4.492372 3.254706 4.212468 2.169817 2.259101 15 H 4.820420 3.611705 4.398466 3.336916 4.409513 16 C 3.869949 2.914025 3.665500 3.089674 4.189959 17 C 3.379992 2.162289 2.560723 2.725075 3.792766 18 H 4.056948 2.400482 2.489199 2.666489 3.663402 19 C 3.087402 2.831680 2.962107 3.894988 4.844968 20 O 3.317038 3.373860 3.116820 4.624023 5.437354 21 O 3.467721 3.718274 4.117788 4.675735 5.655173 22 C 3.913656 3.770630 4.464039 4.315673 5.351548 23 O 4.720620 4.844343 5.607813 5.302869 6.296142 11 12 13 14 15 11 H 0.000000 12 C 2.178188 0.000000 13 H 2.288426 1.122288 0.000000 14 H 2.905523 1.126178 1.801120 0.000000 15 H 3.316467 2.663938 2.236228 3.669360 0.000000 16 C 3.243321 2.729616 2.730233 3.798506 1.092940 17 C 2.710714 3.101706 3.275440 4.197680 2.234433 18 H 2.225872 3.359840 3.361883 4.430331 2.697604 19 C 4.036223 4.321569 4.655975 5.349114 3.349768 20 O 4.720438 5.307573 5.711259 6.289576 4.536716 21 O 4.972439 4.678341 4.990411 5.651077 3.345190 22 C 4.629856 3.897122 4.048644 4.845777 2.251386 23 O 5.684131 4.624698 4.725426 5.438856 2.932343 16 17 18 19 20 16 C 0.000000 17 C 1.408378 0.000000 18 H 2.234923 1.092971 0.000000 19 C 2.329925 1.489169 2.249851 0.000000 20 O 3.538440 2.503408 2.931008 1.220564 0.000000 21 O 2.360240 2.359971 3.342622 1.408913 2.234928 22 C 1.489225 2.329620 3.347669 2.279322 3.407169 23 O 2.503547 3.538151 4.534101 3.407023 4.439269 21 22 23 21 O 0.000000 22 C 1.409084 0.000000 23 O 2.234902 1.220569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.300993 1.356588 0.303272 2 1 0 1.146777 2.443374 0.202328 3 6 0 0.847440 0.691575 1.440147 4 1 0 0.350426 1.242057 2.253352 5 6 0 0.851597 -0.705664 1.433752 6 1 0 0.360173 -1.266423 2.243382 7 6 0 1.305625 -1.358162 0.289798 8 1 0 1.157873 -2.445072 0.180512 9 6 0 2.398696 -0.756081 -0.525456 10 1 0 3.376146 -1.130908 -0.110565 11 1 0 2.339868 -1.127504 -1.583082 12 6 0 2.402255 0.766862 -0.509774 13 1 0 2.360761 1.160709 -1.559866 14 1 0 3.374942 1.127859 -0.071783 15 1 0 0.145475 1.349730 -1.799649 16 6 0 -0.277521 0.704783 -1.025287 17 6 0 -0.279218 -0.703592 -1.027511 18 1 0 0.136232 -1.347849 -1.806562 19 6 0 -1.467032 -1.139152 -0.242010 20 8 0 -1.948434 -2.219223 0.060437 21 8 0 -2.154847 0.000438 0.219814 22 6 0 -1.467783 1.140169 -0.243300 23 8 0 -1.951591 2.220043 0.056019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572518 0.8577728 0.6508879 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5821498555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000300 -0.000204 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514995316905E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.000063741 0.000090493 -0.000002431 2 1 0.000016302 0.000023617 0.000035425 3 6 0.000021750 -0.000140970 -0.000024557 4 1 0.000000805 -0.000019659 -0.000003274 5 6 -0.000072851 -0.000086913 0.000006254 6 1 0.000012646 -0.000051619 0.000016388 7 6 0.000112645 0.000144382 0.000037247 8 1 -0.000001705 -0.000011374 0.000009739 9 6 0.000012800 0.000024613 0.000103497 10 1 0.000002754 0.000013009 -0.000059338 11 1 -0.000032716 0.000017618 0.000015040 12 6 -0.000028525 -0.000015308 0.000018149 13 1 0.000018726 -0.000055334 0.000002134 14 1 0.000048834 -0.000006093 0.000029878 15 1 0.000002277 -0.000075010 -0.000061620 16 6 -0.000023866 -0.000090966 0.000003413 17 6 -0.000055586 0.000128878 -0.000039823 18 1 -0.000008468 0.000124630 -0.000017224 19 6 0.000048924 -0.000182938 -0.000004528 20 8 0.000004234 0.000005335 -0.000030001 21 8 0.000051478 0.000009543 -0.000036872 22 6 -0.000040718 0.000118010 -0.000012792 23 8 -0.000026001 0.000036059 0.000015296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182938 RMS 0.000057241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110924 RMS 0.000036215 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03697 0.00018 0.00497 0.01050 0.01083 Eigenvalues --- 0.01258 0.01299 0.01545 0.01763 0.01914 Eigenvalues --- 0.02034 0.02192 0.02474 0.02691 0.03295 Eigenvalues --- 0.03480 0.03575 0.03769 0.03788 0.03862 Eigenvalues --- 0.04398 0.04646 0.05064 0.05201 0.05808 Eigenvalues --- 0.06428 0.07423 0.07791 0.08555 0.09361 Eigenvalues --- 0.10582 0.10747 0.11017 0.11190 0.12457 Eigenvalues --- 0.13306 0.15567 0.15936 0.20852 0.27710 Eigenvalues --- 0.28261 0.29331 0.30881 0.31402 0.32048 Eigenvalues --- 0.32843 0.34073 0.34105 0.34674 0.35467 Eigenvalues --- 0.35928 0.36275 0.36844 0.37538 0.38536 Eigenvalues --- 0.39481 0.41500 0.46805 0.49744 0.54315 Eigenvalues --- 0.64281 1.17104 1.180611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D30 1 0.48925 0.44992 0.17345 -0.16426 -0.16176 D67 D10 D4 D37 D87 1 -0.15110 -0.15075 0.14178 0.14107 -0.13563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00620 -0.00034 0.00003 -0.03697 2 R2 0.05430 -0.11723 0.00010 0.00018 3 R3 0.02314 -0.01705 -0.00006 0.00497 4 R4 -0.31648 0.44992 0.00005 0.01050 5 R5 -0.00226 0.00131 -0.00004 0.01083 6 R6 -0.03248 0.10626 0.00000 0.01258 7 R7 -0.00227 0.00087 -0.00005 0.01299 8 R8 0.05117 -0.11462 0.00002 0.01545 9 R9 0.00620 -0.00091 -0.00002 0.01763 10 R10 0.01889 -0.01736 0.00000 0.01914 11 R11 -0.29090 0.48925 -0.00002 0.02034 12 R12 -0.00243 0.00249 -0.00002 0.02192 13 R13 -0.00141 -0.00184 0.00000 0.02474 14 R14 0.00227 0.01508 -0.00001 0.02691 15 R15 0.00169 -0.00407 -0.00001 0.03295 16 R16 -0.00175 0.00337 -0.00005 0.03480 17 R17 0.27232 0.12092 -0.00001 0.03575 18 R18 0.00483 -0.00524 0.00002 0.03769 19 R19 0.06339 -0.13137 0.00002 0.03788 20 R20 0.00387 0.00278 -0.00004 0.03862 21 R21 0.01080 -0.00261 0.00002 0.04398 22 R22 0.00649 -0.00265 -0.00008 0.04646 23 R23 0.00080 -0.00256 -0.00006 0.05064 24 R24 -0.00174 0.00964 -0.00019 0.05201 25 R25 -0.00333 0.00886 0.00004 0.05808 26 R26 0.00080 -0.00266 -0.00005 0.06428 27 A1 -0.01411 0.01818 0.00007 0.07423 28 A2 0.00470 0.00851 0.00000 0.07791 29 A3 -0.00598 -0.00978 -0.00001 0.08555 30 A4 -0.05406 0.03050 0.00017 0.09361 31 A5 0.07436 -0.07487 -0.00008 0.10582 32 A6 0.09373 -0.06123 0.00004 0.10747 33 A7 -0.00666 0.02312 -0.00002 0.11017 34 A8 -0.01791 0.02180 -0.00009 0.11190 35 A9 0.02601 -0.04083 0.00006 0.12457 36 A10 0.02723 -0.04135 -0.00010 0.13306 37 A11 -0.02106 0.02697 -0.00003 0.15567 38 A12 -0.00467 0.02005 -0.00011 0.15936 39 A13 -0.01604 0.01191 0.00007 0.20852 40 A14 -0.04159 0.03722 0.00006 0.27710 41 A15 0.06724 -0.07718 -0.00008 0.28261 42 A16 -0.00169 0.01292 -0.00003 0.29331 43 A17 0.03630 -0.02853 -0.00006 0.30881 44 A18 0.04860 -0.05310 -0.00011 0.31402 45 A19 0.00335 -0.01194 0.00000 0.32048 46 A20 0.00041 0.00359 -0.00002 0.32843 47 A21 -0.01360 0.01219 0.00001 0.34073 48 A22 0.00358 0.00198 0.00001 0.34105 49 A23 0.00212 -0.02042 0.00000 0.34674 50 A24 0.00520 0.01301 0.00003 0.35467 51 A25 -0.02244 0.02986 -0.00004 0.35928 52 A26 0.00899 0.02252 -0.00002 0.36275 53 A27 0.00418 -0.03938 -0.00006 0.36844 54 A28 0.00752 0.00000 0.00010 0.37538 55 A29 0.00367 -0.03001 0.00003 0.38536 56 A30 -0.00078 0.01457 -0.00011 0.39481 57 A31 -0.09790 0.02877 0.00002 0.41500 58 A32 -0.04228 0.01904 -0.00002 0.46805 59 A33 0.07388 -0.06001 -0.00001 0.49744 60 A34 -0.01433 0.01533 0.00003 0.54315 61 A35 0.11711 -0.10367 -0.00004 0.64281 62 A36 -0.04898 0.03700 -0.00004 1.17104 63 A37 -0.03148 0.01794 -0.00004 1.18061 64 A38 -0.00649 0.01711 0.000001000.00000 65 A39 0.02644 -0.02621 0.000001000.00000 66 A40 0.05195 -0.03916 0.000001000.00000 67 A41 0.10235 -0.11205 0.000001000.00000 68 A42 -0.04886 0.02516 0.000001000.00000 69 A43 -0.01542 0.03260 0.000001000.00000 70 A44 -0.02419 0.02795 0.000001000.00000 71 A45 -0.00559 0.01482 0.000001000.00000 72 A46 0.00926 -0.02431 0.000001000.00000 73 A47 -0.00371 0.00942 0.000001000.00000 74 A48 0.00737 -0.00794 0.000001000.00000 75 A49 0.00535 -0.01691 0.000001000.00000 76 A50 -0.00364 0.00779 0.000001000.00000 77 A51 -0.00174 0.00907 0.000001000.00000 78 D1 0.00195 -0.04502 0.000001000.00000 79 D2 0.01412 -0.02173 0.000001000.00000 80 D3 -0.17632 0.11850 0.000001000.00000 81 D4 -0.16415 0.14178 0.000001000.00000 82 D5 -0.03353 0.00836 0.000001000.00000 83 D6 -0.02136 0.03165 0.000001000.00000 84 D7 0.02167 0.00889 0.000001000.00000 85 D8 0.02204 0.04811 0.000001000.00000 86 D9 0.02814 0.05526 0.000001000.00000 87 D10 0.19719 -0.15075 0.000001000.00000 88 D11 0.19755 -0.11153 0.000001000.00000 89 D12 0.20366 -0.10438 0.000001000.00000 90 D13 0.06471 -0.03253 0.000001000.00000 91 D14 0.06507 0.00669 0.000001000.00000 92 D15 0.07118 0.01384 0.000001000.00000 93 D16 0.03303 -0.03494 0.000001000.00000 94 D17 0.00575 -0.01498 0.000001000.00000 95 D18 0.04228 -0.03404 0.000001000.00000 96 D19 0.03484 -0.03625 0.000001000.00000 97 D20 0.00756 -0.01629 0.000001000.00000 98 D21 0.04409 -0.03535 0.000001000.00000 99 D22 0.01027 -0.02962 0.000001000.00000 100 D23 -0.01700 -0.00966 0.000001000.00000 101 D24 0.01953 -0.02872 0.000001000.00000 102 D25 -0.02610 -0.01951 0.000001000.00000 103 D26 -0.01668 0.02025 0.000001000.00000 104 D27 -0.01724 0.01007 0.000001000.00000 105 D28 -0.00782 0.04983 0.000001000.00000 106 D29 -0.01103 0.01771 0.000001000.00000 107 D30 0.15813 -0.16176 0.000001000.00000 108 D31 0.06954 -0.06092 0.000001000.00000 109 D32 0.00163 0.05148 0.000001000.00000 110 D33 0.17079 -0.12798 0.000001000.00000 111 D34 0.08219 -0.02715 0.000001000.00000 112 D35 -0.11438 0.11472 0.000001000.00000 113 D36 -0.10806 0.11232 0.000001000.00000 114 D37 -0.11085 0.14107 0.000001000.00000 115 D38 0.05146 -0.05780 0.000001000.00000 116 D39 0.05778 -0.06021 0.000001000.00000 117 D40 0.05498 -0.03145 0.000001000.00000 118 D41 -0.01450 -0.00034 0.000001000.00000 119 D42 -0.00818 -0.00274 0.000001000.00000 120 D43 -0.01097 0.02602 0.000001000.00000 121 D44 -0.01762 0.00238 0.000001000.00000 122 D45 -0.04442 0.00874 0.000001000.00000 123 D46 -0.05097 0.02082 0.000001000.00000 124 D47 -0.00977 -0.01036 0.000001000.00000 125 D48 -0.03657 -0.00400 0.000001000.00000 126 D49 -0.04312 0.00808 0.000001000.00000 127 D50 0.00433 -0.01258 0.000001000.00000 128 D51 -0.02248 -0.00621 0.000001000.00000 129 D52 -0.02903 0.00586 0.000001000.00000 130 D53 -0.06007 0.01122 0.000001000.00000 131 D54 -0.06128 -0.04014 0.000001000.00000 132 D55 -0.06671 -0.04039 0.000001000.00000 133 D56 -0.05697 0.03280 0.000001000.00000 134 D57 -0.05818 -0.01856 0.000001000.00000 135 D58 -0.06361 -0.01882 0.000001000.00000 136 D59 -0.06544 0.03481 0.000001000.00000 137 D60 -0.06665 -0.01655 0.000001000.00000 138 D61 -0.07208 -0.01680 0.000001000.00000 139 D62 0.00879 -0.05682 0.000001000.00000 140 D63 -0.00817 -0.00250 0.000001000.00000 141 D64 -0.00029 -0.02985 0.000001000.00000 142 D65 0.10895 -0.06101 0.000001000.00000 143 D66 -0.07549 0.02154 0.000001000.00000 144 D67 0.12885 -0.15110 0.000001000.00000 145 D68 0.00335 0.00881 0.000001000.00000 146 D69 -0.06390 0.07010 0.000001000.00000 147 D70 0.12321 -0.11465 0.000001000.00000 148 D71 0.06648 -0.04081 0.000001000.00000 149 D72 -0.00077 0.02048 0.000001000.00000 150 D73 0.18634 -0.16426 0.000001000.00000 151 D74 -0.12007 0.11217 0.000001000.00000 152 D75 -0.18732 0.17345 0.000001000.00000 153 D76 -0.00021 -0.01129 0.000001000.00000 154 D77 -0.03232 -0.00513 0.000001000.00000 155 D78 -0.02782 0.00094 0.000001000.00000 156 D79 -0.18368 0.12468 0.000001000.00000 157 D80 -0.17918 0.13075 0.000001000.00000 158 D81 -0.00308 -0.02458 0.000001000.00000 159 D82 0.00142 -0.01850 0.000001000.00000 160 D83 0.06274 -0.02801 0.000001000.00000 161 D84 0.06858 -0.01975 0.000001000.00000 162 D85 -0.00237 0.03533 0.000001000.00000 163 D86 0.00346 0.04360 0.000001000.00000 164 D87 0.18046 -0.13563 0.000001000.00000 165 D88 0.18630 -0.12736 0.000001000.00000 166 D89 -0.00534 -0.05900 0.000001000.00000 167 D90 -0.00069 -0.05254 0.000001000.00000 168 D91 0.00517 0.05208 0.000001000.00000 169 D92 0.00158 0.04730 0.000001000.00000 RFO step: Lambda0=2.115572002D-08 Lambda=-4.63807798D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03733355 RMS(Int)= 0.00087109 Iteration 2 RMS(Cart)= 0.00109554 RMS(Int)= 0.00024920 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00024920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08305 0.00000 0.00000 0.00035 0.00035 2.08341 R2 2.63238 0.00000 0.00000 0.00204 0.00208 2.63446 R3 2.81664 0.00003 0.00000 0.00120 0.00083 2.81747 R4 4.08881 -0.00009 0.00000 -0.00269 -0.00292 4.08589 R5 2.07986 0.00001 0.00000 0.00016 0.00016 2.08002 R6 2.64044 0.00001 0.00000 -0.00163 -0.00130 2.63913 R7 2.07994 -0.00001 0.00000 -0.00043 -0.00043 2.07951 R8 2.63244 -0.00001 0.00000 0.00201 0.00228 2.63472 R9 2.08312 0.00001 0.00000 0.00001 0.00001 2.08313 R10 2.81686 0.00002 0.00000 0.00095 0.00088 2.81774 R11 4.08613 -0.00005 0.00000 -0.02106 -0.02112 4.06502 R12 2.12797 0.00000 0.00000 0.00056 0.00056 2.12853 R13 2.12120 0.00000 0.00000 -0.00102 -0.00102 2.12018 R14 2.87811 0.00002 0.00000 0.00022 0.00001 2.87812 R15 2.12082 0.00004 0.00000 0.00084 0.00094 2.12176 R16 2.12817 0.00000 0.00000 -0.00051 -0.00051 2.12766 R17 4.22586 0.00002 0.00000 -0.01725 -0.01690 4.20896 R18 2.06536 -0.00003 0.00000 -0.00066 -0.00065 2.06471 R19 2.66145 -0.00004 0.00000 0.00162 0.00147 2.66292 R20 2.81423 -0.00008 0.00000 -0.00163 -0.00162 2.81261 R21 2.06542 -0.00001 0.00000 -0.00066 -0.00066 2.06476 R22 2.81412 0.00011 0.00000 0.00128 0.00125 2.81537 R23 2.30653 -0.00001 0.00000 0.00019 0.00019 2.30672 R24 2.66246 0.00001 0.00000 -0.00070 -0.00069 2.66177 R25 2.66278 -0.00006 0.00000 -0.00178 -0.00175 2.66104 R26 2.30654 -0.00004 0.00000 -0.00001 -0.00001 2.30653 A1 2.09424 0.00000 0.00000 -0.00354 -0.00343 2.09081 A2 2.03030 -0.00004 0.00000 -0.00512 -0.00507 2.02522 A3 1.70996 -0.00001 0.00000 0.00235 0.00255 1.71250 A4 2.09079 0.00006 0.00000 0.01285 0.01271 2.10349 A5 1.69086 -0.00007 0.00000 -0.01053 -0.01033 1.68052 A6 1.65579 0.00003 0.00000 -0.00214 -0.00269 1.65310 A7 2.10746 0.00001 0.00000 -0.00233 -0.00212 2.10534 A8 2.06313 -0.00003 0.00000 0.00106 0.00063 2.06377 A9 2.10003 0.00002 0.00000 0.00109 0.00131 2.10134 A10 2.09992 0.00001 0.00000 0.00239 0.00248 2.10239 A11 2.06363 0.00000 0.00000 -0.00430 -0.00450 2.05913 A12 2.10708 -0.00001 0.00000 0.00111 0.00121 2.10829 A13 2.09390 -0.00004 0.00000 0.00094 0.00101 2.09492 A14 2.09317 0.00008 0.00000 -0.00252 -0.00269 2.09049 A15 1.69069 -0.00011 0.00000 -0.00036 -0.00012 1.69057 A16 2.02899 -0.00002 0.00000 0.00061 0.00076 2.02974 A17 1.71110 0.00002 0.00000 -0.00616 -0.00602 1.70508 A18 1.65289 0.00005 0.00000 0.00906 0.00856 1.66145 A19 1.87608 0.00003 0.00000 -0.00375 -0.00338 1.87270 A20 1.92116 -0.00001 0.00000 0.00074 0.00100 1.92215 A21 1.98228 -0.00005 0.00000 -0.00152 -0.00258 1.97970 A22 1.85719 0.00000 0.00000 0.00315 0.00300 1.86019 A23 1.90395 0.00000 0.00000 -0.00319 -0.00291 1.90104 A24 1.91845 0.00004 0.00000 0.00463 0.00495 1.92341 A25 1.98179 0.00001 0.00000 -0.00118 -0.00188 1.97991 A26 1.92221 -0.00003 0.00000 -0.00256 -0.00284 1.91938 A27 1.87462 0.00001 0.00000 0.00377 0.00415 1.87878 A28 1.91898 0.00002 0.00000 0.00158 0.00209 1.92107 A29 1.90345 -0.00001 0.00000 0.00153 0.00163 1.90508 A30 1.85807 0.00000 0.00000 -0.00320 -0.00317 1.85491 A31 1.73819 -0.00001 0.00000 0.03125 0.03022 1.76842 A32 1.83128 0.00001 0.00000 -0.03770 -0.03868 1.79260 A33 1.54572 0.00001 0.00000 0.00544 0.00535 1.55106 A34 1.87873 -0.00002 0.00000 -0.01661 -0.01699 1.86175 A35 1.74426 -0.00004 0.00000 0.01051 0.01090 1.75516 A36 2.20117 0.00001 0.00000 0.00117 0.00119 2.20236 A37 2.10464 -0.00004 0.00000 -0.00376 -0.00364 2.10100 A38 1.86735 0.00005 0.00000 0.00284 0.00279 1.87014 A39 1.87641 0.00002 0.00000 0.01639 0.01573 1.89213 A40 1.54799 -0.00005 0.00000 0.00338 0.00351 1.55150 A41 1.74643 0.00007 0.00000 -0.03301 -0.03255 1.71388 A42 2.20201 0.00000 0.00000 0.00080 0.00080 2.20281 A43 1.86775 -0.00006 0.00000 -0.00440 -0.00431 1.86344 A44 2.10222 0.00006 0.00000 0.00927 0.00916 2.11138 A45 2.35198 0.00003 0.00000 -0.00059 -0.00056 2.35142 A46 1.90257 0.00000 0.00000 0.00244 0.00237 1.90494 A47 2.02859 -0.00003 0.00000 -0.00179 -0.00176 2.02683 A48 1.88437 -0.00002 0.00000 -0.00046 -0.00048 1.88389 A49 1.90267 0.00003 0.00000 -0.00041 -0.00042 1.90225 A50 2.35214 -0.00003 0.00000 0.00014 0.00015 2.35228 A51 2.02833 -0.00001 0.00000 0.00027 0.00028 2.02861 D1 -0.02006 -0.00001 0.00000 0.00204 0.00212 -0.01795 D2 2.95245 0.00001 0.00000 0.00100 0.00106 2.95350 D3 2.72008 0.00004 0.00000 0.01274 0.01309 2.73317 D4 -0.59060 0.00006 0.00000 0.01170 0.01203 -0.57856 D5 -1.82391 0.00005 0.00000 0.00673 0.00636 -1.81755 D6 1.14860 0.00007 0.00000 0.00569 0.00530 1.15390 D7 -2.95523 -0.00001 0.00000 -0.05148 -0.05139 -3.00661 D8 -0.79463 0.00000 0.00000 -0.05224 -0.05219 -0.84682 D9 1.22202 -0.00001 0.00000 -0.05527 -0.05513 1.16688 D10 0.57357 -0.00006 0.00000 -0.06195 -0.06214 0.51143 D11 2.73417 -0.00005 0.00000 -0.06272 -0.06295 2.67122 D12 -1.53237 -0.00006 0.00000 -0.06575 -0.06589 -1.59826 D13 -1.18564 -0.00001 0.00000 -0.05088 -0.05084 -1.23648 D14 0.97496 0.00000 0.00000 -0.05165 -0.05165 0.92331 D15 2.99161 -0.00001 0.00000 -0.05468 -0.05459 2.93702 D16 0.93354 -0.00004 0.00000 -0.04082 -0.04065 0.89289 D17 -3.12182 -0.00003 0.00000 -0.04103 -0.04096 3.12040 D18 -1.17519 0.00000 0.00000 -0.03881 -0.03889 -1.21408 D19 3.05741 -0.00005 0.00000 -0.04646 -0.04608 3.01133 D20 -0.99796 -0.00005 0.00000 -0.04668 -0.04638 -1.04434 D21 0.94867 -0.00001 0.00000 -0.04446 -0.04431 0.90436 D22 -1.11681 0.00000 0.00000 -0.03554 -0.03534 -1.15215 D23 1.11101 0.00001 0.00000 -0.03576 -0.03564 1.07536 D24 3.05764 0.00004 0.00000 -0.03353 -0.03358 3.02406 D25 -2.97614 0.00001 0.00000 0.02014 0.02017 -2.95597 D26 -0.00292 0.00001 0.00000 0.01494 0.01498 0.01206 D27 -0.00288 0.00002 0.00000 0.01876 0.01877 0.01589 D28 2.97033 0.00003 0.00000 0.01356 0.01358 2.98391 D29 -2.95325 0.00000 0.00000 0.00406 0.00399 -2.94926 D30 0.58797 -0.00004 0.00000 0.00666 0.00643 0.59440 D31 -1.14824 -0.00005 0.00000 -0.00321 -0.00295 -1.15119 D32 0.01925 0.00001 0.00000 -0.00104 -0.00109 0.01815 D33 -2.72272 -0.00004 0.00000 0.00156 0.00135 -2.72137 D34 1.82425 -0.00004 0.00000 -0.00831 -0.00803 1.81622 D35 1.55422 0.00002 0.00000 -0.06493 -0.06491 1.48931 D36 -2.71311 0.00003 0.00000 -0.06288 -0.06271 -2.77582 D37 -0.55365 0.00004 0.00000 -0.05735 -0.05733 -0.61098 D38 -1.20210 -0.00002 0.00000 -0.06253 -0.06266 -1.26476 D39 0.81375 -0.00001 0.00000 -0.06048 -0.06046 0.75330 D40 2.97321 0.00000 0.00000 -0.05495 -0.05507 2.91814 D41 -2.97123 -0.00006 0.00000 -0.06038 -0.06045 -3.03168 D42 -0.95538 -0.00005 0.00000 -0.05834 -0.05825 -1.01362 D43 1.20408 -0.00004 0.00000 -0.05281 -0.05286 1.15122 D44 1.00786 0.00007 0.00000 -0.03781 -0.03809 0.96977 D45 -3.04625 0.00005 0.00000 -0.03214 -0.03230 -3.07855 D46 -0.93938 0.00010 0.00000 -0.02465 -0.02472 -0.96410 D47 3.13160 0.00000 0.00000 -0.03833 -0.03844 3.09316 D48 -0.92251 -0.00002 0.00000 -0.03266 -0.03265 -0.95515 D49 1.18436 0.00004 0.00000 -0.02517 -0.02507 1.15929 D50 -1.10297 -0.00001 0.00000 -0.03689 -0.03697 -1.13993 D51 1.12611 -0.00003 0.00000 -0.03123 -0.03117 1.09494 D52 -3.05021 0.00003 0.00000 -0.02374 -0.02360 -3.07380 D53 -0.01330 0.00002 0.00000 0.07888 0.07881 0.06552 D54 -2.17566 0.00003 0.00000 0.08189 0.08231 -2.09335 D55 2.07632 0.00003 0.00000 0.08397 0.08400 2.16032 D56 -2.10542 0.00002 0.00000 0.08687 0.08678 -2.01864 D57 2.01541 0.00004 0.00000 0.08988 0.09027 2.10568 D58 -0.01580 0.00003 0.00000 0.09196 0.09197 0.07617 D59 2.14763 0.00000 0.00000 0.08229 0.08204 2.22967 D60 -0.01473 0.00002 0.00000 0.08530 0.08554 0.07080 D61 -2.04594 0.00001 0.00000 0.08738 0.08723 -1.95871 D62 -0.59966 0.00002 0.00000 0.05598 0.05653 -0.54313 D63 1.59697 0.00002 0.00000 0.05377 0.05359 1.65056 D64 -2.62671 0.00002 0.00000 0.05460 0.05482 -2.57189 D65 -0.33872 0.00002 0.00000 -0.07806 -0.07799 -0.41671 D66 -1.26502 0.00001 0.00000 0.05409 0.05386 -1.21116 D67 2.42847 -0.00005 0.00000 0.05276 0.05235 2.48082 D68 -0.00588 -0.00002 0.00000 0.04980 0.04981 0.04393 D69 -1.77905 0.00003 0.00000 0.03165 0.03188 -1.74717 D70 1.85722 0.00004 0.00000 0.01752 0.01770 1.87492 D71 1.76577 -0.00002 0.00000 0.04412 0.04371 1.80949 D72 -0.00740 0.00003 0.00000 0.02598 0.02579 0.01838 D73 -2.65432 0.00004 0.00000 0.01184 0.01160 -2.64271 D74 -1.86731 0.00002 0.00000 0.04362 0.04342 -1.82389 D75 2.64269 0.00007 0.00000 0.02547 0.02549 2.66819 D76 -0.00422 0.00008 0.00000 0.01134 0.01131 0.00709 D77 -1.94609 -0.00004 0.00000 0.00536 0.00558 -1.94051 D78 1.20603 -0.00002 0.00000 0.00451 0.00467 1.21070 D79 2.69223 -0.00002 0.00000 -0.00661 -0.00650 2.68573 D80 -0.43884 0.00001 0.00000 -0.00746 -0.00741 -0.44625 D81 0.00943 -0.00006 0.00000 -0.00767 -0.00772 0.00171 D82 -3.12164 -0.00004 0.00000 -0.00852 -0.00863 -3.13027 D83 -1.20085 0.00002 0.00000 -0.00097 -0.00111 -1.20196 D84 1.95168 -0.00004 0.00000 -0.00823 -0.00839 1.94329 D85 3.12836 -0.00001 0.00000 -0.00423 -0.00414 3.12422 D86 -0.00229 -0.00007 0.00000 -0.01150 -0.01142 -0.01371 D87 0.44748 0.00001 0.00000 -0.01483 -0.01486 0.43262 D88 -2.68317 -0.00004 0.00000 -0.02209 -0.02214 -2.70531 D89 0.00821 0.00003 0.00000 0.00665 0.00657 0.01478 D90 -3.12472 -0.00001 0.00000 0.00090 0.00081 -3.12391 D91 -0.01085 0.00002 0.00000 0.00045 0.00053 -0.01032 D92 3.12242 0.00000 0.00000 0.00112 0.00125 3.12366 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.152088 0.001800 NO RMS Displacement 0.037229 0.001200 NO Predicted change in Energy=-2.726033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342687 1.075151 1.199700 2 1 0 2.337463 0.992638 0.731616 3 6 0 0.196682 0.994786 0.409941 4 1 0 0.274969 0.866382 -0.680437 5 6 0 -1.039120 0.872792 1.048938 6 1 0 -1.944429 0.632439 0.471363 7 6 0 -1.055602 0.853232 2.442935 8 1 0 -1.978175 0.578171 2.979930 9 6 0 -0.063111 1.662581 3.206639 10 1 0 -0.484714 2.702275 3.306596 11 1 0 0.044578 1.259260 4.248038 12 6 0 1.299369 1.744982 2.530997 13 1 0 2.089252 1.314420 3.202821 14 1 0 1.570862 2.826862 2.377720 15 1 0 2.198655 -0.782825 2.460937 16 6 0 1.216705 -0.927774 2.004284 17 6 0 -0.013559 -1.012857 2.686144 18 1 0 -0.160328 -0.929821 3.765675 19 6 0 -0.908013 -1.865665 1.854119 20 8 0 -2.052651 -2.274747 1.965803 21 8 0 -0.218759 -2.260834 0.691032 22 6 0 1.078977 -1.717424 0.750200 23 8 0 1.818920 -1.984941 -0.182908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102493 0.000000 3 C 1.394096 2.164815 0.000000 4 H 2.172216 2.502742 1.100700 0.000000 5 C 2.395137 3.393578 1.396569 2.172005 0.000000 6 H 3.395821 4.304889 2.172423 2.511393 1.100431 7 C 2.710475 3.802754 2.391928 3.395003 1.394232 8 H 3.800570 4.883793 3.392405 4.307900 2.167338 9 C 2.519751 3.512452 2.887034 3.982159 2.496404 10 H 3.228922 4.185459 3.430806 4.454666 2.958275 11 H 3.318335 4.206380 3.850204 4.949474 3.399705 12 C 1.490941 2.209397 2.505512 3.483481 2.902713 13 H 2.151071 2.504398 3.388830 4.309531 3.823736 14 H 2.123273 2.581030 3.019441 3.856831 3.520803 15 H 2.403221 2.482355 3.372592 4.035924 3.901024 16 C 2.162160 2.561985 2.697891 3.363568 3.040307 17 C 2.899775 3.656432 3.042356 3.866349 2.699609 18 H 3.586530 4.374966 3.884910 4.814950 3.376737 19 C 3.760626 4.468000 3.389422 3.909923 2.857386 20 O 4.830844 5.610003 4.262635 4.720921 3.431456 21 O 3.718286 4.137753 3.294035 3.450243 3.258942 22 C 2.840786 2.988071 2.872335 3.060916 3.359286 23 O 3.391543 3.157723 3.444111 3.280452 4.225219 6 7 8 9 10 6 H 0.000000 7 C 2.173904 0.000000 8 H 2.509381 1.102344 0.000000 9 C 3.475958 1.491083 2.212422 0.000000 10 H 3.801780 2.119146 2.617050 1.126368 0.000000 11 H 4.314201 2.152592 2.482642 1.121952 1.802430 12 C 4.000259 2.519695 3.507889 1.523034 2.168160 13 H 4.918998 3.268062 4.139530 2.180343 2.926126 14 H 4.561465 3.285998 4.244400 2.170836 2.259143 15 H 4.809004 3.642416 4.423525 3.413454 4.479010 16 C 3.844070 2.920236 3.664289 3.129460 4.215222 17 C 3.367568 2.151114 2.545073 2.726048 3.795939 18 H 4.059085 2.393833 2.489178 2.653775 3.675337 19 C 3.037547 2.785837 2.895692 3.871910 4.811958 20 O 3.270595 3.317532 3.028720 4.582630 5.387662 21 O 3.375977 3.669725 4.049018 4.663228 5.616437 22 C 3.839348 3.745672 4.425792 4.331615 5.339853 23 O 4.630501 4.818003 5.566957 5.323108 6.281191 11 12 13 14 15 11 H 0.000000 12 C 2.181434 0.000000 13 H 2.297001 1.122785 0.000000 14 H 2.878370 1.125907 1.799168 0.000000 15 H 3.464663 2.683921 2.227285 3.664818 0.000000 16 C 3.345360 2.725415 2.687985 3.789746 1.092597 17 C 2.757790 3.058354 3.178834 4.165208 2.235514 18 H 2.250942 3.287814 3.227078 4.363039 2.699769 19 C 4.050115 4.285729 4.573350 5.332803 3.345468 20 O 4.700657 5.264381 5.618514 6.271040 4.532614 21 O 5.011258 4.662269 4.941502 5.650869 3.340803 22 C 4.708025 3.899753 4.028410 4.851939 2.248060 23 O 5.771171 4.641933 4.735190 5.456354 2.929026 16 17 18 19 20 16 C 0.000000 17 C 1.409156 0.000000 18 H 2.235782 1.092622 0.000000 19 C 2.327362 1.489831 2.255855 0.000000 20 O 3.536171 2.503828 2.937559 1.220663 0.000000 21 O 2.358440 2.362208 3.350887 1.408546 2.233471 22 C 1.488369 2.331937 3.353996 2.277881 3.405201 23 O 2.502813 3.540393 4.541146 3.405858 4.437342 21 22 23 21 O 0.000000 22 C 1.408160 0.000000 23 O 2.234284 1.220561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.303602 1.369476 0.276780 2 1 0 1.166331 2.456820 0.157065 3 6 0 0.828363 0.733266 1.422593 4 1 0 0.331400 1.308894 2.218344 5 6 0 0.810619 -0.663026 1.444078 6 1 0 0.287223 -1.201933 2.248182 7 6 0 1.284065 -1.340563 0.321281 8 1 0 1.121061 -2.426322 0.222700 9 6 0 2.411308 -0.767417 -0.468755 10 1 0 3.368333 -1.100057 0.023341 11 1 0 2.416452 -1.199923 -1.503978 12 6 0 2.392670 0.754085 -0.534472 13 1 0 2.313754 1.092683 -1.602072 14 1 0 3.372480 1.152528 -0.148620 15 1 0 0.113788 1.370528 -1.811237 16 6 0 -0.286248 0.714801 -1.034217 17 6 0 -0.253935 -0.693983 -1.036578 18 1 0 0.189795 -1.328168 -1.807770 19 6 0 -1.435389 -1.152303 -0.253186 20 8 0 -1.896920 -2.241745 0.047021 21 8 0 -2.141456 -0.028300 0.218077 22 6 0 -1.478457 1.125149 -0.243335 23 8 0 -1.979148 2.194800 0.064765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592533 0.8652143 0.6552482 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2433983343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005126 0.002959 -0.004088 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513664355749E-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 0.000507239 -0.001139096 0.000023500 2 1 0.000038203 0.000055498 -0.000080373 3 6 0.000098717 0.000696691 0.000298390 4 1 -0.000014459 0.000026145 0.000042630 5 6 0.000753101 0.000355383 0.000022156 6 1 -0.000101052 0.000275223 -0.000046312 7 6 0.000341415 -0.000423458 0.000840493 8 1 -0.000345342 0.000360441 -0.000123225 9 6 -0.000302153 0.000464968 -0.000817732 10 1 -0.000066727 -0.000070476 0.000357409 11 1 0.000338276 -0.000065820 -0.000101748 12 6 -0.000342192 -0.000151268 -0.000507348 13 1 -0.000198511 -0.000031688 0.000008781 14 1 -0.000257432 0.000047773 -0.000126100 15 1 0.000193737 0.000083541 0.000188759 16 6 0.000774598 0.002252944 0.000451016 17 6 -0.000998841 -0.000838589 -0.001382203 18 1 0.000196716 -0.000783061 0.000125842 19 6 -0.000641116 -0.000341604 0.000834519 20 8 -0.000322832 -0.000153101 0.000243662 21 8 -0.000216623 -0.000385836 -0.000051234 22 6 0.000407861 -0.000196221 -0.000048643 23 8 0.000157417 -0.000038390 -0.000152236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252944 RMS 0.000511766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862203 RMS 0.000257390 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03722 0.00143 0.00513 0.01034 0.01082 Eigenvalues --- 0.01257 0.01290 0.01559 0.01772 0.01917 Eigenvalues --- 0.02035 0.02184 0.02475 0.02687 0.03297 Eigenvalues --- 0.03475 0.03579 0.03771 0.03790 0.03862 Eigenvalues --- 0.04411 0.04608 0.05068 0.05164 0.05808 Eigenvalues --- 0.06431 0.07427 0.07792 0.08558 0.09373 Eigenvalues --- 0.10548 0.10735 0.11009 0.11174 0.12509 Eigenvalues --- 0.13314 0.15573 0.15964 0.20852 0.27703 Eigenvalues --- 0.28296 0.29376 0.30901 0.31398 0.32048 Eigenvalues --- 0.32843 0.34077 0.34109 0.34678 0.35473 Eigenvalues --- 0.35932 0.36281 0.36866 0.37544 0.38592 Eigenvalues --- 0.39486 0.41522 0.46819 0.49777 0.54320 Eigenvalues --- 0.64282 1.17104 1.180601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 D73 D30 1 0.49015 0.44923 0.16941 -0.16745 -0.16075 D67 D37 D10 D4 D87 1 -0.15617 0.14586 -0.14449 0.14050 -0.13518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00589 -0.00044 -0.00059 -0.03722 2 R2 0.05300 -0.11679 0.00054 0.00143 3 R3 0.02389 -0.01749 0.00018 0.00513 4 R4 -0.30936 0.44923 -0.00001 0.01034 5 R5 -0.00210 0.00128 -0.00005 0.01082 6 R6 -0.03201 0.10638 -0.00007 0.01257 7 R7 -0.00209 0.00090 -0.00008 0.01290 8 R8 0.04948 -0.11491 0.00001 0.01559 9 R9 0.00589 -0.00099 0.00015 0.01772 10 R10 0.01626 -0.01512 -0.00014 0.01917 11 R11 -0.28108 0.49015 0.00001 0.02035 12 R12 -0.00230 0.00236 -0.00017 0.02184 13 R13 -0.00132 -0.00177 0.00004 0.02475 14 R14 0.00206 0.01482 0.00025 0.02687 15 R15 0.00075 -0.00329 -0.00003 0.03297 16 R16 -0.00154 0.00333 0.00023 0.03475 17 R17 0.28122 0.12725 -0.00006 0.03579 18 R18 0.00563 -0.00584 0.00004 0.03771 19 R19 0.06154 -0.13052 -0.00005 0.03790 20 R20 0.00339 0.00293 0.00024 0.03862 21 R21 0.01025 -0.00253 -0.00054 0.04411 22 R22 0.00585 -0.00259 0.00043 0.04608 23 R23 0.00088 -0.00255 0.00026 0.05068 24 R24 -0.00164 0.00906 0.00038 0.05164 25 R25 -0.00314 0.00828 -0.00020 0.05808 26 R26 0.00089 -0.00265 -0.00003 0.06431 27 A1 -0.01280 0.01773 0.00000 0.07427 28 A2 0.00530 0.00987 -0.00015 0.07792 29 A3 -0.01191 -0.01062 0.00014 0.08558 30 A4 -0.05286 0.02711 -0.00096 0.09373 31 A5 0.07409 -0.07269 -0.00094 0.10548 32 A6 0.09601 -0.06026 0.00022 0.10735 33 A7 -0.00677 0.02313 -0.00077 0.11009 34 A8 -0.01734 0.02194 0.00003 0.11174 35 A9 0.02505 -0.04097 0.00047 0.12509 36 A10 0.02649 -0.04109 0.00130 0.13314 37 A11 -0.02079 0.02674 0.00032 0.15573 38 A12 -0.00467 0.02030 -0.00010 0.15964 39 A13 -0.01548 0.01216 -0.00075 0.20852 40 A14 -0.04144 0.03785 -0.00027 0.27703 41 A15 0.06713 -0.07655 0.00057 0.28296 42 A16 -0.00143 0.01236 0.00010 0.29376 43 A17 0.03441 -0.02835 0.00044 0.30901 44 A18 0.04719 -0.05387 0.00025 0.31398 45 A19 0.00300 -0.01193 -0.00004 0.32048 46 A20 0.00108 0.00289 0.00012 0.32843 47 A21 -0.01354 0.01433 -0.00003 0.34077 48 A22 0.00311 0.00195 -0.00026 0.34109 49 A23 0.00247 -0.02082 0.00012 0.34678 50 A24 0.00486 0.01176 0.00025 0.35473 51 A25 -0.01934 0.02763 -0.00006 0.35932 52 A26 0.01003 0.02468 0.00007 0.36281 53 A27 0.00223 -0.03950 -0.00003 0.36866 54 A28 0.00487 -0.00036 -0.00018 0.37544 55 A29 0.00339 -0.02953 0.00007 0.38592 56 A30 -0.00010 0.01490 0.00091 0.39486 57 A31 -0.10190 0.02576 -0.00025 0.41522 58 A32 -0.03309 0.01888 -0.00044 0.46819 59 A33 0.07036 -0.06005 0.00033 0.49777 60 A34 -0.01563 0.01557 -0.00116 0.54320 61 A35 0.11953 -0.10370 0.00077 0.64282 62 A36 -0.04572 0.03532 -0.00004 1.17104 63 A37 -0.03325 0.01949 0.00066 1.18060 64 A38 -0.00643 0.01708 0.000001000.00000 65 A39 0.02705 -0.02694 0.000001000.00000 66 A40 0.04839 -0.03843 0.000001000.00000 67 A41 0.10331 -0.11116 0.000001000.00000 68 A42 -0.04779 0.02597 0.000001000.00000 69 A43 -0.01476 0.03201 0.000001000.00000 70 A44 -0.02241 0.02518 0.000001000.00000 71 A45 -0.00528 0.01439 0.000001000.00000 72 A46 0.00898 -0.02360 0.000001000.00000 73 A47 -0.00372 0.00918 0.000001000.00000 74 A48 0.00705 -0.00795 0.000001000.00000 75 A49 0.00523 -0.01662 0.000001000.00000 76 A50 -0.00339 0.00769 0.000001000.00000 77 A51 -0.00187 0.00888 0.000001000.00000 78 D1 0.00119 -0.04545 0.000001000.00000 79 D2 0.00981 -0.02240 0.000001000.00000 80 D3 -0.17491 0.11745 0.000001000.00000 81 D4 -0.16629 0.14050 0.000001000.00000 82 D5 -0.02708 0.00730 0.000001000.00000 83 D6 -0.01846 0.03035 0.000001000.00000 84 D7 0.02990 0.01406 0.000001000.00000 85 D8 0.02989 0.05253 0.000001000.00000 86 D9 0.03627 0.06130 0.000001000.00000 87 D10 0.20295 -0.14449 0.000001000.00000 88 D11 0.20293 -0.10603 0.000001000.00000 89 D12 0.20931 -0.09725 0.000001000.00000 90 D13 0.06689 -0.02715 0.000001000.00000 91 D14 0.06687 0.01131 0.000001000.00000 92 D15 0.07325 0.02009 0.000001000.00000 93 D16 0.03410 -0.03355 0.000001000.00000 94 D17 0.00776 -0.01455 0.000001000.00000 95 D18 0.04310 -0.03202 0.000001000.00000 96 D19 0.03566 -0.03456 0.000001000.00000 97 D20 0.00932 -0.01556 0.000001000.00000 98 D21 0.04467 -0.03303 0.000001000.00000 99 D22 0.01118 -0.02967 0.000001000.00000 100 D23 -0.01515 -0.01068 0.000001000.00000 101 D24 0.02019 -0.02814 0.000001000.00000 102 D25 -0.02446 -0.02146 0.000001000.00000 103 D26 -0.01841 0.01905 0.000001000.00000 104 D27 -0.01907 0.00800 0.000001000.00000 105 D28 -0.01302 0.04851 0.000001000.00000 106 D29 -0.00728 0.01809 0.000001000.00000 107 D30 0.15772 -0.16075 0.000001000.00000 108 D31 0.07116 -0.05987 0.000001000.00000 109 D32 0.00202 0.05236 0.000001000.00000 110 D33 0.16702 -0.12648 0.000001000.00000 111 D34 0.08046 -0.02560 0.000001000.00000 112 D35 -0.10997 0.12045 0.000001000.00000 113 D36 -0.10406 0.11764 0.000001000.00000 114 D37 -0.10680 0.14586 0.000001000.00000 115 D38 0.05177 -0.05158 0.000001000.00000 116 D39 0.05768 -0.05440 0.000001000.00000 117 D40 0.05494 -0.02618 0.000001000.00000 118 D41 -0.01153 0.00625 0.000001000.00000 119 D42 -0.00562 0.00343 0.000001000.00000 120 D43 -0.00836 0.03165 0.000001000.00000 121 D44 -0.01645 0.00202 0.000001000.00000 122 D45 -0.04196 0.00804 0.000001000.00000 123 D46 -0.05039 0.02033 0.000001000.00000 124 D47 -0.00909 -0.00962 0.000001000.00000 125 D48 -0.03460 -0.00359 0.000001000.00000 126 D49 -0.04303 0.00870 0.000001000.00000 127 D50 0.00480 -0.01260 0.000001000.00000 128 D51 -0.02070 -0.00658 0.000001000.00000 129 D52 -0.02913 0.00572 0.000001000.00000 130 D53 -0.06657 0.00446 0.000001000.00000 131 D54 -0.06936 -0.04773 0.000001000.00000 132 D55 -0.07397 -0.04841 0.000001000.00000 133 D56 -0.06343 0.02476 0.000001000.00000 134 D57 -0.06622 -0.02743 0.000001000.00000 135 D58 -0.07083 -0.02811 0.000001000.00000 136 D59 -0.07138 0.02787 0.000001000.00000 137 D60 -0.07417 -0.02432 0.000001000.00000 138 D61 -0.07878 -0.02499 0.000001000.00000 139 D62 0.00266 -0.05989 0.000001000.00000 140 D63 -0.01150 -0.00726 0.000001000.00000 141 D64 -0.00498 -0.03402 0.000001000.00000 142 D65 0.11294 -0.05662 0.000001000.00000 143 D66 -0.07142 0.01622 0.000001000.00000 144 D67 0.12946 -0.15617 0.000001000.00000 145 D68 0.00326 0.00582 0.000001000.00000 146 D69 -0.05968 0.06636 0.000001000.00000 147 D70 0.12430 -0.11671 0.000001000.00000 148 D71 0.06286 -0.04492 0.000001000.00000 149 D72 -0.00009 0.01562 0.000001000.00000 150 D73 0.18390 -0.16745 0.000001000.00000 151 D74 -0.12189 0.10886 0.000001000.00000 152 D75 -0.18483 0.16941 0.000001000.00000 153 D76 -0.00084 -0.01366 0.000001000.00000 154 D77 -0.03150 -0.00311 0.000001000.00000 155 D78 -0.02720 0.00250 0.000001000.00000 156 D79 -0.17910 0.12599 0.000001000.00000 157 D80 -0.17480 0.13161 0.000001000.00000 158 D81 -0.00240 -0.02247 0.000001000.00000 159 D82 0.00190 -0.01686 0.000001000.00000 160 D83 0.06258 -0.02652 0.000001000.00000 161 D84 0.06856 -0.01711 0.000001000.00000 162 D85 -0.00221 0.03636 0.000001000.00000 163 D86 0.00378 0.04578 0.000001000.00000 164 D87 0.17870 -0.13518 0.000001000.00000 165 D88 0.18468 -0.12576 0.000001000.00000 166 D89 -0.00510 -0.06022 0.000001000.00000 167 D90 -0.00035 -0.05280 0.000001000.00000 168 D91 0.00471 0.05122 0.000001000.00000 169 D92 0.00129 0.04681 0.000001000.00000 RFO step: Lambda0=9.229729411D-06 Lambda=-2.54664000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02766147 RMS(Int)= 0.00047520 Iteration 2 RMS(Cart)= 0.00059512 RMS(Int)= 0.00013547 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08341 0.00006 0.00000 -0.00026 -0.00026 2.08315 R2 2.63446 -0.00044 0.00000 -0.00223 -0.00220 2.63226 R3 2.81747 -0.00036 0.00000 -0.00052 -0.00072 2.81674 R4 4.08589 -0.00012 0.00000 0.00254 0.00241 4.08830 R5 2.08002 -0.00005 0.00000 -0.00011 -0.00011 2.07991 R6 2.63913 -0.00008 0.00000 0.00114 0.00133 2.64047 R7 2.07951 0.00005 0.00000 0.00037 0.00037 2.07988 R8 2.63472 0.00011 0.00000 -0.00239 -0.00223 2.63248 R9 2.08313 0.00014 0.00000 0.00004 0.00004 2.08317 R10 2.81774 -0.00039 0.00000 -0.00107 -0.00112 2.81662 R11 4.06502 0.00072 0.00000 0.02002 0.02000 4.08502 R12 2.12853 -0.00001 0.00000 -0.00042 -0.00042 2.12811 R13 2.12018 -0.00004 0.00000 0.00080 0.00080 2.12098 R14 2.87812 -0.00027 0.00000 0.00010 -0.00003 2.87808 R15 2.12176 -0.00017 0.00000 -0.00075 -0.00071 2.12105 R16 2.12766 0.00000 0.00000 0.00039 0.00039 2.12805 R17 4.20896 -0.00030 0.00000 0.01161 0.01179 4.22075 R18 2.06471 0.00015 0.00000 0.00053 0.00056 2.06526 R19 2.66292 0.00080 0.00000 -0.00138 -0.00145 2.66147 R20 2.81261 0.00040 0.00000 0.00171 0.00172 2.81433 R21 2.06476 0.00004 0.00000 0.00052 0.00052 2.06527 R22 2.81537 0.00003 0.00000 -0.00129 -0.00131 2.81406 R23 2.30672 0.00038 0.00000 -0.00014 -0.00014 2.30658 R24 2.66177 0.00043 0.00000 0.00075 0.00076 2.66253 R25 2.66104 0.00086 0.00000 0.00166 0.00169 2.66272 R26 2.30653 0.00022 0.00000 0.00001 0.00001 2.30654 A1 2.09081 0.00015 0.00000 0.00303 0.00309 2.09390 A2 2.02522 0.00017 0.00000 0.00378 0.00379 2.02901 A3 1.71250 0.00005 0.00000 -0.00178 -0.00166 1.71084 A4 2.10349 -0.00044 0.00000 -0.00977 -0.00984 2.09365 A5 1.68052 0.00023 0.00000 0.00714 0.00722 1.68774 A6 1.65310 0.00002 0.00000 0.00210 0.00180 1.65490 A7 2.10534 0.00001 0.00000 0.00165 0.00176 2.10710 A8 2.06377 0.00004 0.00000 -0.00013 -0.00037 2.06339 A9 2.10134 -0.00005 0.00000 -0.00148 -0.00136 2.09998 A10 2.10239 -0.00012 0.00000 -0.00231 -0.00226 2.10013 A11 2.05913 0.00024 0.00000 0.00423 0.00411 2.06325 A12 2.10829 -0.00011 0.00000 -0.00117 -0.00112 2.10717 A13 2.09492 0.00023 0.00000 -0.00099 -0.00094 2.09397 A14 2.09049 -0.00058 0.00000 0.00183 0.00173 2.09222 A15 1.69057 0.00012 0.00000 -0.00208 -0.00197 1.68860 A16 2.02974 0.00019 0.00000 -0.00010 -0.00003 2.02971 A17 1.70508 -0.00005 0.00000 0.00507 0.00516 1.71024 A18 1.66145 0.00032 0.00000 -0.00484 -0.00510 1.65635 A19 1.87270 -0.00002 0.00000 0.00221 0.00239 1.87509 A20 1.92215 0.00014 0.00000 -0.00064 -0.00049 1.92166 A21 1.97970 0.00007 0.00000 0.00277 0.00220 1.98190 A22 1.86019 -0.00003 0.00000 -0.00220 -0.00228 1.85791 A23 1.90104 0.00008 0.00000 0.00231 0.00248 1.90352 A24 1.92341 -0.00023 0.00000 -0.00451 -0.00435 1.91905 A25 1.97991 0.00031 0.00000 0.00258 0.00221 1.98212 A26 1.91938 0.00000 0.00000 0.00233 0.00219 1.92156 A27 1.87878 -0.00010 0.00000 -0.00345 -0.00324 1.87553 A28 1.92107 -0.00020 0.00000 -0.00264 -0.00239 1.91868 A29 1.90508 -0.00009 0.00000 -0.00156 -0.00150 1.90358 A30 1.85491 0.00007 0.00000 0.00272 0.00274 1.85765 A31 1.76842 -0.00001 0.00000 -0.02102 -0.02158 1.74684 A32 1.79260 -0.00001 0.00000 0.02862 0.02810 1.82070 A33 1.55106 -0.00021 0.00000 -0.00351 -0.00356 1.54750 A34 1.86175 0.00046 0.00000 0.01446 0.01423 1.87598 A35 1.75516 0.00018 0.00000 -0.00965 -0.00943 1.74573 A36 2.20236 0.00013 0.00000 0.00006 0.00009 2.20245 A37 2.10100 0.00013 0.00000 0.00204 0.00209 2.10309 A38 1.87014 -0.00044 0.00000 -0.00282 -0.00285 1.86729 A39 1.89213 -0.00060 0.00000 -0.01252 -0.01292 1.87921 A40 1.55150 0.00030 0.00000 -0.00287 -0.00279 1.54871 A41 1.71388 0.00046 0.00000 0.02463 0.02490 1.73878 A42 2.20281 -0.00023 0.00000 -0.00113 -0.00112 2.20168 A43 1.86344 0.00063 0.00000 0.00431 0.00435 1.86779 A44 2.11138 -0.00050 0.00000 -0.00701 -0.00707 2.10431 A45 2.35142 0.00001 0.00000 0.00062 0.00063 2.35205 A46 1.90494 -0.00041 0.00000 -0.00231 -0.00235 1.90258 A47 2.02683 0.00040 0.00000 0.00167 0.00169 2.02852 A48 1.88389 0.00025 0.00000 0.00046 0.00045 1.88434 A49 1.90225 -0.00003 0.00000 0.00047 0.00047 1.90272 A50 2.35228 -0.00002 0.00000 -0.00017 -0.00016 2.35212 A51 2.02861 0.00005 0.00000 -0.00031 -0.00031 2.02831 D1 -0.01795 0.00010 0.00000 -0.00127 -0.00123 -0.01918 D2 2.95350 0.00009 0.00000 -0.00118 -0.00117 2.95234 D3 2.73317 -0.00021 0.00000 -0.00913 -0.00894 2.72423 D4 -0.57856 -0.00021 0.00000 -0.00905 -0.00887 -0.58744 D5 -1.81755 -0.00014 0.00000 -0.00430 -0.00450 -1.82205 D6 1.15390 -0.00015 0.00000 -0.00421 -0.00443 1.14946 D7 -3.00661 0.00004 0.00000 0.03756 0.03761 -2.96900 D8 -0.84682 -0.00001 0.00000 0.03775 0.03777 -0.80906 D9 1.16688 0.00002 0.00000 0.04030 0.04037 1.20725 D10 0.51143 0.00033 0.00000 0.04516 0.04505 0.55648 D11 2.67122 0.00029 0.00000 0.04535 0.04520 2.71642 D12 -1.59826 0.00032 0.00000 0.04790 0.04780 -1.55045 D13 -1.23648 0.00014 0.00000 0.03733 0.03737 -1.19911 D14 0.92331 0.00010 0.00000 0.03752 0.03752 0.96083 D15 2.93702 0.00012 0.00000 0.04007 0.04012 2.97714 D16 0.89289 0.00002 0.00000 0.02965 0.02973 0.92262 D17 3.12040 0.00017 0.00000 0.03142 0.03148 -3.13130 D18 -1.21408 -0.00009 0.00000 0.02914 0.02909 -1.18499 D19 3.01133 0.00024 0.00000 0.03407 0.03426 3.04559 D20 -1.04434 0.00039 0.00000 0.03584 0.03602 -1.00832 D21 0.90436 0.00013 0.00000 0.03356 0.03362 0.93799 D22 -1.15215 -0.00017 0.00000 0.02565 0.02576 -1.12639 D23 1.07536 -0.00002 0.00000 0.02742 0.02752 1.10288 D24 3.02406 -0.00028 0.00000 0.02514 0.02512 3.04918 D25 -2.95597 -0.00012 0.00000 -0.01449 -0.01447 -2.97044 D26 0.01206 -0.00008 0.00000 -0.00981 -0.00978 0.00228 D27 0.01589 -0.00012 0.00000 -0.01409 -0.01409 0.00180 D28 2.98391 -0.00008 0.00000 -0.00941 -0.00939 2.97452 D29 -2.94926 -0.00009 0.00000 -0.00411 -0.00416 -2.95342 D30 0.59440 0.00031 0.00000 -0.00619 -0.00631 0.58809 D31 -1.15119 -0.00001 0.00000 0.00034 0.00048 -1.15071 D32 0.01815 -0.00006 0.00000 0.00047 0.00043 0.01859 D33 -2.72137 0.00034 0.00000 -0.00160 -0.00171 -2.72309 D34 1.81622 0.00002 0.00000 0.00492 0.00508 1.82130 D35 1.48931 -0.00004 0.00000 0.04922 0.04922 1.53853 D36 -2.77582 -0.00002 0.00000 0.04750 0.04759 -2.72823 D37 -0.61098 -0.00016 0.00000 0.04311 0.04310 -0.56788 D38 -1.26476 0.00033 0.00000 0.04744 0.04737 -1.21739 D39 0.75330 0.00035 0.00000 0.04573 0.04574 0.79904 D40 2.91814 0.00020 0.00000 0.04134 0.04125 2.95939 D41 -3.03168 0.00017 0.00000 0.04425 0.04420 -2.98748 D42 -1.01362 0.00019 0.00000 0.04254 0.04256 -0.97106 D43 1.15122 0.00005 0.00000 0.03815 0.03808 1.18929 D44 0.96977 0.00001 0.00000 0.03039 0.03020 0.99997 D45 -3.07855 -0.00026 0.00000 0.02504 0.02495 -3.05360 D46 -0.96410 -0.00069 0.00000 0.01908 0.01904 -0.94506 D47 3.09316 0.00027 0.00000 0.03002 0.02992 3.12308 D48 -0.95515 0.00000 0.00000 0.02467 0.02467 -0.93048 D49 1.15929 -0.00044 0.00000 0.01871 0.01877 1.17806 D50 -1.13993 0.00052 0.00000 0.02983 0.02975 -1.11018 D51 1.09494 0.00024 0.00000 0.02448 0.02450 1.11943 D52 -3.07380 -0.00019 0.00000 0.01852 0.01859 -3.05521 D53 0.06552 -0.00002 0.00000 -0.05762 -0.05767 0.00785 D54 -2.09335 -0.00009 0.00000 -0.06053 -0.06031 -2.15366 D55 2.16032 0.00000 0.00000 -0.06141 -0.06140 2.09892 D56 -2.01864 -0.00009 0.00000 -0.06377 -0.06383 -2.08247 D57 2.10568 -0.00016 0.00000 -0.06669 -0.06648 2.03920 D58 0.07617 -0.00007 0.00000 -0.06756 -0.06757 0.00860 D59 2.22967 0.00004 0.00000 -0.05991 -0.06005 2.16962 D60 0.07080 -0.00003 0.00000 -0.06282 -0.06270 0.00810 D61 -1.95871 0.00005 0.00000 -0.06370 -0.06379 -2.02250 D62 -0.54313 0.00003 0.00000 -0.04173 -0.04144 -0.58457 D63 1.65056 0.00028 0.00000 -0.03865 -0.03876 1.61180 D64 -2.57189 0.00010 0.00000 -0.04034 -0.04024 -2.61213 D65 -0.41671 -0.00022 0.00000 0.05693 0.05696 -0.35976 D66 -1.21116 -0.00036 0.00000 -0.04190 -0.04200 -1.25316 D67 2.48082 0.00019 0.00000 -0.03944 -0.03964 2.44118 D68 0.04393 -0.00038 0.00000 -0.03904 -0.03903 0.00490 D69 -1.74717 -0.00016 0.00000 -0.02429 -0.02418 -1.77135 D70 1.87492 0.00017 0.00000 -0.01446 -0.01437 1.86054 D71 1.80949 -0.00023 0.00000 -0.03200 -0.03221 1.77728 D72 0.01838 -0.00001 0.00000 -0.01726 -0.01735 0.00103 D73 -2.64271 0.00032 0.00000 -0.00742 -0.00755 -2.65026 D74 -1.82389 -0.00059 0.00000 -0.03304 -0.03313 -1.85703 D75 2.66819 -0.00037 0.00000 -0.01830 -0.01828 2.64990 D76 0.00709 -0.00005 0.00000 -0.00846 -0.00847 -0.00138 D77 -1.94051 -0.00040 0.00000 -0.00573 -0.00559 -1.94610 D78 1.21070 -0.00022 0.00000 -0.00522 -0.00512 1.20558 D79 2.68573 -0.00029 0.00000 0.00378 0.00384 2.68957 D80 -0.44625 -0.00011 0.00000 0.00429 0.00431 -0.44194 D81 0.00171 0.00004 0.00000 0.00530 0.00527 0.00698 D82 -3.13027 0.00022 0.00000 0.00581 0.00574 -3.12453 D83 -1.20196 -0.00034 0.00000 0.00033 0.00025 -1.20171 D84 1.94329 -0.00026 0.00000 0.00615 0.00606 1.94935 D85 3.12422 -0.00004 0.00000 0.00321 0.00327 3.12749 D86 -0.01371 0.00004 0.00000 0.00903 0.00908 -0.00463 D87 0.43262 0.00020 0.00000 0.01070 0.01068 0.44330 D88 -2.70531 0.00028 0.00000 0.01652 0.01649 -2.68882 D89 0.01478 -0.00002 0.00000 -0.00574 -0.00578 0.00901 D90 -3.12391 0.00004 0.00000 -0.00113 -0.00118 -3.12509 D91 -0.01032 -0.00001 0.00000 0.00041 0.00045 -0.00987 D92 3.12366 -0.00016 0.00000 0.00000 0.00007 3.12374 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.111292 0.001800 NO RMS Displacement 0.027702 0.001200 NO Predicted change in Energy=-1.359184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340516 1.067304 1.189632 2 1 0 2.332595 0.969351 0.719127 3 6 0 0.189640 0.996010 0.408184 4 1 0 0.257577 0.860238 -0.681936 5 6 0 -1.043861 0.892632 1.056384 6 1 0 -1.956768 0.672974 0.482160 7 6 0 -1.056052 0.869257 2.449184 8 1 0 -1.982823 0.611601 2.987628 9 6 0 -0.044189 1.652284 3.213749 10 1 0 -0.462404 2.686827 3.365489 11 1 0 0.092203 1.211373 4.236844 12 6 0 1.302197 1.758326 2.509776 13 1 0 2.114441 1.362828 3.175842 14 1 0 1.538563 2.844510 2.329580 15 1 0 2.174542 -0.764654 2.498464 16 6 0 1.203546 -0.924465 2.023028 17 6 0 -0.038040 -1.023656 2.680433 18 1 0 -0.204135 -0.953734 3.758369 19 6 0 -0.912256 -1.881599 1.833549 20 8 0 -2.056105 -2.297728 1.924552 21 8 0 -0.194919 -2.277774 0.687420 22 6 0 1.097614 -1.722875 0.770323 23 8 0 1.858772 -1.989947 -0.145697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102357 0.000000 3 C 1.392932 2.165560 0.000000 4 H 2.172188 2.506109 1.100641 0.000000 5 C 2.394477 3.394125 1.397275 2.171761 0.000000 6 H 3.395305 4.306115 2.171841 2.508687 1.100627 7 C 2.714633 3.806053 2.394472 3.395528 1.393049 8 H 3.805921 4.888447 3.394245 4.306613 2.165717 9 C 2.521241 3.512640 2.890773 3.986824 2.496126 10 H 3.256951 4.214852 3.468383 4.498495 2.981476 11 H 3.296140 4.177591 3.835950 4.934069 3.392280 12 C 1.490557 2.211476 2.497118 3.476323 2.892364 13 H 2.152051 2.497571 3.391068 4.310799 3.832500 14 H 2.120651 2.596202 2.988027 3.827204 3.478473 15 H 2.400981 2.489536 3.377727 4.053390 3.896705 16 C 2.163436 2.561532 2.706280 3.375922 3.047471 17 C 2.914621 3.665884 3.048607 3.865484 2.705803 18 H 3.615100 4.401164 3.896190 4.818711 3.378598 19 C 3.766383 4.460819 3.395066 3.900493 2.884036 20 O 4.837415 5.602458 4.265144 4.703153 3.457853 21 O 3.714744 4.114991 3.308099 3.453549 3.302773 22 C 2.831946 2.962411 2.889273 3.080128 3.392436 23 O 3.376164 3.119275 3.465361 3.312843 4.263747 6 7 8 9 10 6 H 0.000000 7 C 2.172326 0.000000 8 H 2.506356 1.102367 0.000000 9 C 3.475426 1.490489 2.211889 0.000000 10 H 3.821298 2.120282 2.600195 1.126148 0.000000 11 H 4.311126 2.152037 2.495195 1.122376 1.801059 12 C 3.988743 2.521002 3.512076 1.523016 2.169833 13 H 4.930168 3.289934 4.169812 2.178280 2.903286 14 H 4.510639 3.263121 4.221264 2.169853 2.258726 15 H 4.816635 3.620612 4.406477 3.357974 4.429214 16 C 3.861822 2.916305 3.666456 3.100693 4.197502 17 C 3.375274 2.161700 2.559417 2.728575 3.796982 18 H 4.056038 2.400630 2.491594 2.667119 3.670796 19 C 3.072963 2.822569 2.948569 3.891892 4.839393 20 O 3.303852 3.362312 3.098338 4.616539 5.427889 21 O 3.442841 3.707987 4.103175 4.674443 5.647200 22 C 3.892606 3.765103 4.455930 4.320387 5.349207 23 O 4.695072 4.837836 5.598538 5.307823 6.291940 11 12 13 14 15 11 H 0.000000 12 C 2.178533 0.000000 13 H 2.288692 1.122409 0.000000 14 H 2.897715 1.126115 1.800882 0.000000 15 H 3.356007 2.669558 2.233524 3.668658 0.000000 16 C 3.270760 2.728374 2.718532 3.796232 1.092891 17 C 2.726671 3.092698 3.251754 4.191835 2.235109 18 H 2.237061 3.344142 3.328902 4.416457 2.698373 19 C 4.043667 4.313947 4.635617 5.346837 3.349328 20 O 4.719715 5.298326 5.688484 6.287154 4.536305 21 O 4.985479 4.674660 4.977887 5.651499 3.344212 22 C 4.651605 3.896962 4.042526 4.846310 2.250429 23 O 5.707529 4.627188 4.726424 5.440726 2.931321 16 17 18 19 20 16 C 0.000000 17 C 1.408388 0.000000 18 H 2.234688 1.092896 0.000000 19 C 2.329941 1.489138 2.251067 0.000000 20 O 3.538485 2.503439 2.932405 1.220588 0.000000 21 O 2.360296 2.359984 3.344233 1.408949 2.234929 22 C 1.489278 2.329622 3.348813 2.279302 3.407146 23 O 2.503586 3.538167 4.535532 3.407014 4.439247 21 22 23 21 O 0.000000 22 C 1.409052 0.000000 23 O 2.234854 1.220566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.302274 1.359575 0.296159 2 1 0 1.152978 2.446587 0.189828 3 6 0 0.842370 0.702091 1.434782 4 1 0 0.344615 1.258898 2.243247 5 6 0 0.840132 -0.695182 1.435422 6 1 0 0.339192 -1.249783 2.243418 7 6 0 1.300598 -1.355057 0.298266 8 1 0 1.149067 -2.441858 0.192838 9 6 0 2.403057 -0.760680 -0.509731 10 1 0 3.375299 -1.125086 -0.073654 11 1 0 2.361896 -1.147929 -1.562380 12 6 0 2.400398 0.762322 -0.515736 13 1 0 2.349350 1.140711 -1.571207 14 1 0 3.375009 1.133574 -0.090954 15 1 0 0.138233 1.354038 -1.803767 16 6 0 -0.278814 0.706606 -1.028321 17 6 0 -0.274812 -0.701775 -1.029984 18 1 0 0.146935 -1.344319 -1.806958 19 6 0 -1.461042 -1.141869 -0.244676 20 8 0 -1.938619 -2.223751 0.057463 21 8 0 -2.151938 -0.004908 0.219137 22 6 0 -1.468900 1.137420 -0.243436 23 8 0 -1.954962 2.215466 0.058790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577568 0.8595723 0.6517948 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7298202936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003709 -0.002161 0.003459 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515016807328E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053069 0.000044365 0.000062219 2 1 0.000004503 0.000019303 0.000004892 3 6 0.000033032 -0.000021884 -0.000036354 4 1 0.000002243 -0.000013044 -0.000002927 5 6 -0.000057947 0.000084320 0.000012686 6 1 -0.000008740 0.000008706 -0.000011819 7 6 0.000007923 0.000124208 0.000003026 8 1 -0.000002452 0.000031972 0.000011194 9 6 0.000008630 0.000007084 -0.000006361 10 1 -0.000006001 -0.000006258 0.000034062 11 1 0.000006225 -0.000030405 -0.000011329 12 6 -0.000041223 -0.000004643 -0.000019677 13 1 0.000031194 -0.000025789 -0.000029333 14 1 0.000004109 -0.000002042 -0.000007849 15 1 -0.000027418 0.000058240 0.000011841 16 6 -0.000070494 -0.000110183 -0.000013246 17 6 0.000017957 0.000009809 -0.000016581 18 1 -0.000019313 0.000024679 -0.000008759 19 6 0.000067005 -0.000185125 0.000025648 20 8 -0.000002915 -0.000025876 0.000001284 21 8 0.000039347 -0.000012070 0.000000343 22 6 -0.000035043 0.000021557 -0.000013519 23 8 -0.000003690 0.000003077 0.000010560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185125 RMS 0.000040652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176304 RMS 0.000030725 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 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03780 0.00144 0.00640 0.01002 0.01077 Eigenvalues --- 0.01250 0.01265 0.01552 0.01784 0.01917 Eigenvalues --- 0.02029 0.02177 0.02477 0.02693 0.03298 Eigenvalues --- 0.03469 0.03576 0.03769 0.03792 0.03860 Eigenvalues --- 0.04416 0.04609 0.05041 0.05102 0.05807 Eigenvalues --- 0.06425 0.07398 0.07791 0.08556 0.09352 Eigenvalues --- 0.10486 0.10735 0.11000 0.11156 0.12449 Eigenvalues --- 0.13323 0.15567 0.15912 0.20839 0.27698 Eigenvalues --- 0.28272 0.29344 0.30886 0.31388 0.32048 Eigenvalues --- 0.32842 0.34072 0.34104 0.34676 0.35468 Eigenvalues --- 0.35928 0.36277 0.36846 0.37529 0.38550 Eigenvalues --- 0.39476 0.41508 0.46814 0.49745 0.54311 Eigenvalues --- 0.64273 1.17102 1.180591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D30 1 0.49087 0.45042 -0.17118 0.16884 -0.16036 D67 D37 D10 D4 D87 1 -0.15427 0.14462 -0.14154 0.13690 -0.13540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00611 -0.00051 0.00003 -0.03780 2 R2 0.05392 -0.11738 0.00008 0.00144 3 R3 0.02329 -0.01656 -0.00001 0.00640 4 R4 -0.31446 0.45042 0.00001 0.01002 5 R5 -0.00222 0.00130 0.00001 0.01077 6 R6 -0.03239 0.10622 0.00001 0.01250 7 R7 -0.00222 0.00090 -0.00001 0.01265 8 R8 0.05069 -0.11433 0.00002 0.01552 9 R9 0.00611 -0.00128 -0.00003 0.01784 10 R10 0.01824 -0.01615 0.00001 0.01917 11 R11 -0.28812 0.49087 -0.00001 0.02029 12 R12 -0.00240 0.00243 0.00000 0.02177 13 R13 -0.00138 -0.00179 -0.00001 0.02477 14 R14 0.00222 0.01522 -0.00002 0.02693 15 R15 0.00145 -0.00414 0.00000 0.03298 16 R16 -0.00169 0.00328 -0.00001 0.03469 17 R17 0.27479 0.12625 0.00001 0.03576 18 R18 0.00502 -0.00518 0.00000 0.03769 19 R19 0.06291 -0.13143 -0.00001 0.03792 20 R20 0.00374 0.00282 -0.00001 0.03860 21 R21 0.01064 -0.00265 0.00004 0.04416 22 R22 0.00630 -0.00308 -0.00004 0.04609 23 R23 0.00083 -0.00255 0.00005 0.05041 24 R24 -0.00173 0.00911 -0.00003 0.05102 25 R25 -0.00328 0.00853 0.00001 0.05807 26 R26 0.00082 -0.00268 -0.00002 0.06425 27 A1 -0.01379 0.01756 0.00005 0.07398 28 A2 0.00491 0.01025 0.00000 0.07791 29 A3 -0.00761 -0.01133 -0.00001 0.08556 30 A4 -0.05367 0.02753 0.00004 0.09352 31 A5 0.07438 -0.07106 -0.00012 0.10486 32 A6 0.09427 -0.06005 0.00004 0.10735 33 A7 -0.00669 0.02305 -0.00003 0.11000 34 A8 -0.01774 0.02208 -0.00007 0.11156 35 A9 0.02574 -0.04101 0.00005 0.12449 36 A10 0.02702 -0.04135 -0.00005 0.13323 37 A11 -0.02098 0.02677 0.00002 0.15567 38 A12 -0.00468 0.02043 -0.00005 0.15912 39 A13 -0.01583 0.01262 -0.00014 0.20839 40 A14 -0.04144 0.03621 -0.00015 0.27698 41 A15 0.06730 -0.07379 0.00007 0.28272 42 A16 -0.00172 0.01317 -0.00001 0.29344 43 A17 0.03572 -0.02930 0.00006 0.30886 44 A18 0.04809 -0.05563 -0.00007 0.31388 45 A19 0.00326 -0.01192 0.00000 0.32048 46 A20 0.00057 0.00365 0.00005 0.32842 47 A21 -0.01355 0.01332 -0.00008 0.34072 48 A22 0.00344 0.00146 -0.00007 0.34104 49 A23 0.00221 -0.02062 0.00000 0.34676 50 A24 0.00510 0.01239 -0.00005 0.35468 51 A25 -0.02168 0.02845 0.00004 0.35928 52 A26 0.00928 0.02426 0.00001 0.36277 53 A27 0.00366 -0.03971 0.00003 0.36846 54 A28 0.00685 -0.00072 0.00009 0.37529 55 A29 0.00363 -0.02964 0.00001 0.38550 56 A30 -0.00061 0.01509 0.00008 0.39476 57 A31 -0.09916 0.02476 -0.00003 0.41508 58 A32 -0.03967 0.02247 0.00004 0.46814 59 A33 0.07292 -0.06165 0.00011 0.49745 60 A34 -0.01466 0.01563 0.00000 0.54311 61 A35 0.11774 -0.10301 0.00007 0.64273 62 A36 -0.04831 0.03529 -0.00003 1.17102 63 A37 -0.03183 0.02021 0.00001 1.18059 64 A38 -0.00650 0.01714 0.000001000.00000 65 A39 0.02656 -0.02668 0.000001000.00000 66 A40 0.05091 -0.03732 0.000001000.00000 67 A41 0.10267 -0.11465 0.000001000.00000 68 A42 -0.04843 0.02650 0.000001000.00000 69 A43 -0.01524 0.03237 0.000001000.00000 70 A44 -0.02373 0.02657 0.000001000.00000 71 A45 -0.00550 0.01455 0.000001000.00000 72 A46 0.00917 -0.02393 0.000001000.00000 73 A47 -0.00371 0.00930 0.000001000.00000 74 A48 0.00728 -0.00798 0.000001000.00000 75 A49 0.00534 -0.01703 0.000001000.00000 76 A50 -0.00359 0.00799 0.000001000.00000 77 A51 -0.00179 0.00900 0.000001000.00000 78 D1 0.00174 -0.04684 0.000001000.00000 79 D2 0.01295 -0.02356 0.000001000.00000 80 D3 -0.17591 0.11363 0.000001000.00000 81 D4 -0.16470 0.13690 0.000001000.00000 82 D5 -0.03186 0.00613 0.000001000.00000 83 D6 -0.02066 0.02941 0.000001000.00000 84 D7 0.02416 0.01460 0.000001000.00000 85 D8 0.02444 0.05313 0.000001000.00000 86 D9 0.03061 0.06166 0.000001000.00000 87 D10 0.19893 -0.14154 0.000001000.00000 88 D11 0.19921 -0.10301 0.000001000.00000 89 D12 0.20538 -0.09447 0.000001000.00000 90 D13 0.06551 -0.02755 0.000001000.00000 91 D14 0.06579 0.01098 0.000001000.00000 92 D15 0.07196 0.01952 0.000001000.00000 93 D16 0.03343 -0.03065 0.000001000.00000 94 D17 0.00632 -0.01298 0.000001000.00000 95 D18 0.04266 -0.03137 0.000001000.00000 96 D19 0.03515 -0.03194 0.000001000.00000 97 D20 0.00804 -0.01427 0.000001000.00000 98 D21 0.04439 -0.03265 0.000001000.00000 99 D22 0.01060 -0.02709 0.000001000.00000 100 D23 -0.01652 -0.00942 0.000001000.00000 101 D24 0.01983 -0.02780 0.000001000.00000 102 D25 -0.02572 -0.02110 0.000001000.00000 103 D26 -0.01726 0.01983 0.000001000.00000 104 D27 -0.01782 0.00852 0.000001000.00000 105 D28 -0.00936 0.04945 0.000001000.00000 106 D29 -0.00992 0.01873 0.000001000.00000 107 D30 0.15803 -0.16036 0.000001000.00000 108 D31 0.07003 -0.05847 0.000001000.00000 109 D32 0.00176 0.05361 0.000001000.00000 110 D33 0.16971 -0.12547 0.000001000.00000 111 D34 0.08171 -0.02358 0.000001000.00000 112 D35 -0.11297 0.11875 0.000001000.00000 113 D36 -0.10678 0.11578 0.000001000.00000 114 D37 -0.10955 0.14462 0.000001000.00000 115 D38 0.05171 -0.05358 0.000001000.00000 116 D39 0.05790 -0.05655 0.000001000.00000 117 D40 0.05512 -0.02771 0.000001000.00000 118 D41 -0.01345 0.00610 0.000001000.00000 119 D42 -0.00726 0.00312 0.000001000.00000 120 D43 -0.01004 0.03196 0.000001000.00000 121 D44 -0.01722 0.00091 0.000001000.00000 122 D45 -0.04369 0.00909 0.000001000.00000 123 D46 -0.05069 0.02059 0.000001000.00000 124 D47 -0.00953 -0.01018 0.000001000.00000 125 D48 -0.03600 -0.00201 0.000001000.00000 126 D49 -0.04301 0.00949 0.000001000.00000 127 D50 0.00451 -0.01294 0.000001000.00000 128 D51 -0.02196 -0.00476 0.000001000.00000 129 D52 -0.02897 0.00674 0.000001000.00000 130 D53 -0.06214 0.00334 0.000001000.00000 131 D54 -0.06378 -0.04869 0.000001000.00000 132 D55 -0.06901 -0.04939 0.000001000.00000 133 D56 -0.05905 0.02426 0.000001000.00000 134 D57 -0.06069 -0.02777 0.000001000.00000 135 D58 -0.06592 -0.02847 0.000001000.00000 136 D59 -0.06736 0.02738 0.000001000.00000 137 D60 -0.06900 -0.02465 0.000001000.00000 138 D61 -0.07423 -0.02535 0.000001000.00000 139 D62 0.00691 -0.06002 0.000001000.00000 140 D63 -0.00936 -0.00683 0.000001000.00000 141 D64 -0.00179 -0.03384 0.000001000.00000 142 D65 0.11027 -0.05643 0.000001000.00000 143 D66 -0.07447 0.01953 0.000001000.00000 144 D67 0.12879 -0.15427 0.000001000.00000 145 D68 0.00323 0.00786 0.000001000.00000 146 D69 -0.06279 0.06641 0.000001000.00000 147 D70 0.12352 -0.11876 0.000001000.00000 148 D71 0.06524 -0.04456 0.000001000.00000 149 D72 -0.00078 0.01400 0.000001000.00000 150 D73 0.18553 -0.17118 0.000001000.00000 151 D74 -0.12067 0.11028 0.000001000.00000 152 D75 -0.18669 0.16884 0.000001000.00000 153 D76 -0.00038 -0.01634 0.000001000.00000 154 D77 -0.03197 -0.00133 0.000001000.00000 155 D78 -0.02754 0.00385 0.000001000.00000 156 D79 -0.18221 0.12927 0.000001000.00000 157 D80 -0.17777 0.13445 0.000001000.00000 158 D81 -0.00288 -0.02013 0.000001000.00000 159 D82 0.00156 -0.01496 0.000001000.00000 160 D83 0.06279 -0.02766 0.000001000.00000 161 D84 0.06869 -0.01707 0.000001000.00000 162 D85 -0.00238 0.03717 0.000001000.00000 163 D86 0.00352 0.04776 0.000001000.00000 164 D87 0.17994 -0.13540 0.000001000.00000 165 D88 0.18584 -0.12481 0.000001000.00000 166 D89 -0.00525 -0.06042 0.000001000.00000 167 D90 -0.00055 -0.05211 0.000001000.00000 168 D91 0.00501 0.05022 0.000001000.00000 169 D92 0.00148 0.04615 0.000001000.00000 RFO step: Lambda0=3.010537999D-08 Lambda=-5.94332461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00530362 RMS(Int)= 0.00001765 Iteration 2 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R2 2.63226 0.00001 0.00000 0.00035 0.00035 2.63261 R3 2.81674 -0.00002 0.00000 -0.00017 -0.00018 2.81657 R4 4.08830 0.00008 0.00000 -0.00086 -0.00087 4.08743 R5 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R6 2.64047 0.00004 0.00000 0.00003 0.00004 2.64051 R7 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R8 2.63248 0.00002 0.00000 -0.00004 -0.00004 2.63244 R9 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R10 2.81662 -0.00001 0.00000 0.00010 0.00010 2.81672 R11 4.08502 0.00018 0.00000 0.00014 0.00014 4.08516 R12 2.12811 0.00000 0.00000 -0.00006 -0.00006 2.12805 R13 2.12098 0.00000 0.00000 0.00012 0.00012 2.12110 R14 2.87808 -0.00001 0.00000 -0.00013 -0.00013 2.87795 R15 2.12105 -0.00001 0.00000 0.00000 0.00000 2.12105 R16 2.12805 0.00000 0.00000 0.00006 0.00006 2.12810 R17 4.22075 -0.00006 0.00000 -0.00103 -0.00103 4.21972 R18 2.06526 -0.00002 0.00000 -0.00001 -0.00001 2.06526 R19 2.66147 -0.00001 0.00000 0.00013 0.00013 2.66159 R20 2.81433 -0.00001 0.00000 -0.00031 -0.00030 2.81402 R21 2.06527 0.00000 0.00000 0.00008 0.00008 2.06535 R22 2.81406 0.00008 0.00000 0.00032 0.00032 2.81439 R23 2.30658 0.00001 0.00000 -0.00004 -0.00004 2.30654 R24 2.66253 -0.00001 0.00000 -0.00006 -0.00006 2.66247 R25 2.66272 -0.00005 0.00000 -0.00021 -0.00021 2.66251 R26 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30655 A1 2.09390 0.00001 0.00000 0.00002 0.00002 2.09392 A2 2.02901 -0.00001 0.00000 0.00031 0.00031 2.02933 A3 1.71084 0.00000 0.00000 -0.00015 -0.00015 1.71069 A4 2.09365 0.00000 0.00000 -0.00086 -0.00086 2.09279 A5 1.68774 0.00002 0.00000 0.00105 0.00106 1.68880 A6 1.65490 0.00000 0.00000 0.00045 0.00044 1.65534 A7 2.10710 0.00000 0.00000 0.00006 0.00006 2.10716 A8 2.06339 -0.00001 0.00000 -0.00014 -0.00015 2.06325 A9 2.09998 0.00001 0.00000 0.00015 0.00015 2.10013 A10 2.10013 0.00000 0.00000 0.00003 0.00004 2.10017 A11 2.06325 -0.00001 0.00000 -0.00007 -0.00008 2.06317 A12 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A13 2.09397 0.00000 0.00000 -0.00006 -0.00006 2.09391 A14 2.09222 0.00000 0.00000 0.00118 0.00118 2.09340 A15 1.68860 0.00003 0.00000 -0.00027 -0.00027 1.68833 A16 2.02971 -0.00001 0.00000 -0.00088 -0.00088 2.02883 A17 1.71024 0.00000 0.00000 0.00083 0.00083 1.71108 A18 1.65635 -0.00001 0.00000 -0.00116 -0.00117 1.65518 A19 1.87509 -0.00001 0.00000 0.00044 0.00045 1.87553 A20 1.92166 0.00000 0.00000 -0.00052 -0.00052 1.92114 A21 1.98190 0.00000 0.00000 0.00020 0.00018 1.98208 A22 1.85791 0.00000 0.00000 -0.00022 -0.00022 1.85769 A23 1.90352 0.00001 0.00000 0.00020 0.00020 1.90372 A24 1.91905 0.00000 0.00000 -0.00010 -0.00010 1.91896 A25 1.98212 0.00001 0.00000 -0.00022 -0.00023 1.98189 A26 1.92156 -0.00001 0.00000 -0.00016 -0.00016 1.92140 A27 1.87553 0.00000 0.00000 -0.00021 -0.00021 1.87533 A28 1.91868 0.00001 0.00000 0.00057 0.00058 1.91926 A29 1.90358 0.00000 0.00000 0.00012 0.00012 1.90370 A30 1.85765 -0.00001 0.00000 -0.00011 -0.00011 1.85754 A31 1.74684 0.00001 0.00000 -0.00368 -0.00370 1.74314 A32 1.82070 0.00005 0.00000 0.00625 0.00622 1.82692 A33 1.54750 -0.00005 0.00000 -0.00048 -0.00048 1.54702 A34 1.87598 0.00001 0.00000 0.00127 0.00126 1.87723 A35 1.74573 0.00005 0.00000 -0.00143 -0.00142 1.74431 A36 2.20245 0.00001 0.00000 -0.00100 -0.00100 2.20145 A37 2.10309 -0.00002 0.00000 0.00081 0.00081 2.10390 A38 1.86729 0.00001 0.00000 0.00050 0.00050 1.86778 A39 1.87921 -0.00003 0.00000 -0.00130 -0.00132 1.87790 A40 1.54871 -0.00003 0.00000 -0.00202 -0.00202 1.54669 A41 1.73878 0.00014 0.00000 0.00666 0.00667 1.74545 A42 2.20168 0.00002 0.00000 0.00022 0.00022 2.20190 A43 1.86779 -0.00004 0.00000 -0.00064 -0.00064 1.86716 A44 2.10431 -0.00001 0.00000 -0.00091 -0.00091 2.10340 A45 2.35205 0.00001 0.00000 -0.00008 -0.00008 2.35197 A46 1.90258 0.00001 0.00000 0.00027 0.00027 1.90285 A47 2.02852 -0.00002 0.00000 -0.00020 -0.00020 2.02832 A48 1.88434 -0.00001 0.00000 -0.00002 -0.00002 1.88432 A49 1.90272 0.00003 0.00000 -0.00011 -0.00011 1.90261 A50 2.35212 -0.00002 0.00000 -0.00001 -0.00001 2.35211 A51 2.02831 -0.00001 0.00000 0.00012 0.00012 2.02842 D1 -0.01918 0.00002 0.00000 0.00015 0.00015 -0.01903 D2 2.95234 0.00003 0.00000 0.00061 0.00061 2.95294 D3 2.72423 -0.00001 0.00000 -0.00130 -0.00129 2.72294 D4 -0.58744 0.00001 0.00000 -0.00085 -0.00084 -0.58828 D5 -1.82205 0.00000 0.00000 -0.00032 -0.00033 -1.82238 D6 1.14946 0.00002 0.00000 0.00013 0.00012 1.14959 D7 -2.96900 0.00001 0.00000 0.00631 0.00632 -2.96268 D8 -0.80906 0.00001 0.00000 0.00678 0.00678 -0.80227 D9 1.20725 -0.00001 0.00000 0.00645 0.00645 1.21370 D10 0.55648 0.00002 0.00000 0.00777 0.00776 0.56424 D11 2.71642 0.00003 0.00000 0.00823 0.00823 2.72465 D12 -1.55045 0.00001 0.00000 0.00790 0.00789 -1.54256 D13 -1.19911 0.00000 0.00000 0.00643 0.00643 -1.19268 D14 0.96083 0.00000 0.00000 0.00690 0.00690 0.96773 D15 2.97714 -0.00002 0.00000 0.00657 0.00657 2.98371 D16 0.92262 0.00000 0.00000 0.00689 0.00689 0.92951 D17 -3.13130 -0.00001 0.00000 0.00591 0.00591 -3.12538 D18 -1.18499 0.00002 0.00000 0.00627 0.00627 -1.17872 D19 3.04559 0.00001 0.00000 0.00712 0.00713 3.05272 D20 -1.00832 0.00000 0.00000 0.00615 0.00615 -1.00217 D21 0.93799 0.00003 0.00000 0.00650 0.00651 0.94449 D22 -1.12639 0.00001 0.00000 0.00651 0.00651 -1.11988 D23 1.10288 0.00000 0.00000 0.00553 0.00553 1.10841 D24 3.04918 0.00004 0.00000 0.00589 0.00589 3.05507 D25 -2.97044 -0.00001 0.00000 -0.00229 -0.00229 -2.97273 D26 0.00228 -0.00003 0.00000 -0.00255 -0.00255 -0.00026 D27 0.00180 0.00000 0.00000 -0.00185 -0.00185 -0.00005 D28 2.97452 -0.00001 0.00000 -0.00210 -0.00210 2.97241 D29 -2.95342 0.00000 0.00000 -0.00034 -0.00034 -2.95377 D30 0.58809 0.00002 0.00000 -0.00081 -0.00082 0.58727 D31 -1.15071 0.00002 0.00000 0.00045 0.00046 -1.15025 D32 0.01859 -0.00001 0.00000 -0.00059 -0.00060 0.01799 D33 -2.72309 0.00001 0.00000 -0.00107 -0.00107 -2.72416 D34 1.82130 0.00001 0.00000 0.00020 0.00021 1.82151 D35 1.53853 0.00000 0.00000 0.00836 0.00836 1.54689 D36 -2.72823 0.00000 0.00000 0.00807 0.00808 -2.72015 D37 -0.56788 0.00000 0.00000 0.00768 0.00769 -0.56020 D38 -1.21739 0.00002 0.00000 0.00774 0.00774 -1.20965 D39 0.79904 0.00001 0.00000 0.00746 0.00746 0.80650 D40 2.95939 0.00001 0.00000 0.00707 0.00706 2.96645 D41 -2.98748 0.00002 0.00000 0.00757 0.00757 -2.97991 D42 -0.97106 0.00002 0.00000 0.00729 0.00729 -0.96377 D43 1.18929 0.00002 0.00000 0.00690 0.00690 1.19619 D44 0.99997 0.00001 0.00000 0.00608 0.00608 1.00605 D45 -3.05360 0.00001 0.00000 0.00526 0.00526 -3.04835 D46 -0.94506 0.00000 0.00000 0.00446 0.00445 -0.94060 D47 3.12308 0.00001 0.00000 0.00614 0.00614 3.12923 D48 -0.93048 0.00001 0.00000 0.00532 0.00532 -0.92517 D49 1.17806 0.00001 0.00000 0.00452 0.00452 1.18258 D50 -1.11018 0.00000 0.00000 0.00515 0.00514 -1.10504 D51 1.11943 0.00000 0.00000 0.00432 0.00432 1.12375 D52 -3.05521 0.00000 0.00000 0.00352 0.00352 -3.05169 D53 0.00785 -0.00002 0.00000 -0.01050 -0.01050 -0.00265 D54 -2.15366 -0.00002 0.00000 -0.01057 -0.01056 -2.16423 D55 2.09892 -0.00001 0.00000 -0.01083 -0.01083 2.08809 D56 -2.08247 -0.00002 0.00000 -0.01132 -0.01132 -2.09379 D57 2.03920 -0.00001 0.00000 -0.01139 -0.01139 2.02781 D58 0.00860 -0.00001 0.00000 -0.01165 -0.01165 -0.00305 D59 2.16962 -0.00002 0.00000 -0.01112 -0.01112 2.15850 D60 0.00810 -0.00002 0.00000 -0.01119 -0.01118 -0.00308 D61 -2.02250 -0.00001 0.00000 -0.01145 -0.01145 -2.03394 D62 -0.58457 -0.00002 0.00000 -0.00827 -0.00826 -0.59283 D63 1.61180 -0.00001 0.00000 -0.00826 -0.00827 1.60354 D64 -2.61213 0.00000 0.00000 -0.00788 -0.00788 -2.62000 D65 -0.35976 -0.00001 0.00000 0.01262 0.01263 -0.34713 D66 -1.25316 0.00001 0.00000 -0.00708 -0.00709 -1.26025 D67 2.44118 0.00002 0.00000 -0.00797 -0.00799 2.43319 D68 0.00490 -0.00001 0.00000 -0.00703 -0.00703 -0.00213 D69 -1.77135 0.00005 0.00000 -0.00339 -0.00338 -1.77474 D70 1.86054 0.00012 0.00000 -0.00033 -0.00032 1.86022 D71 1.77728 -0.00005 0.00000 -0.00710 -0.00711 1.77017 D72 0.00103 0.00001 0.00000 -0.00347 -0.00347 -0.00244 D73 -2.65026 0.00007 0.00000 -0.00040 -0.00041 -2.65067 D74 -1.85703 -0.00007 0.00000 -0.00615 -0.00616 -1.86319 D75 2.64990 -0.00001 0.00000 -0.00252 -0.00252 2.64739 D76 -0.00138 0.00006 0.00000 0.00055 0.00055 -0.00084 D77 -1.94610 -0.00008 0.00000 -0.00163 -0.00163 -1.94773 D78 1.20558 -0.00003 0.00000 -0.00159 -0.00159 1.20399 D79 2.68957 -0.00005 0.00000 -0.00039 -0.00038 2.68919 D80 -0.44194 0.00000 0.00000 -0.00034 -0.00034 -0.44228 D81 0.00698 -0.00005 0.00000 -0.00067 -0.00067 0.00631 D82 -3.12453 0.00001 0.00000 -0.00062 -0.00063 -3.12515 D83 -1.20171 -0.00002 0.00000 0.00041 0.00040 -1.20131 D84 1.94935 -0.00004 0.00000 0.00078 0.00077 1.95013 D85 3.12749 -0.00003 0.00000 -0.00063 -0.00063 3.12686 D86 -0.00463 -0.00005 0.00000 -0.00026 -0.00026 -0.00489 D87 0.44330 0.00002 0.00000 0.00185 0.00185 0.44515 D88 -2.68882 0.00000 0.00000 0.00222 0.00222 -2.68660 D89 0.00901 0.00002 0.00000 -0.00016 -0.00016 0.00885 D90 -3.12509 0.00001 0.00000 0.00014 0.00013 -3.12496 D91 -0.00987 0.00001 0.00000 0.00050 0.00050 -0.00937 D92 3.12374 -0.00003 0.00000 0.00047 0.00047 3.12421 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.020638 0.001800 NO RMS Displacement 0.005305 0.001200 NO Predicted change in Energy=-2.966633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339464 1.065638 1.188111 2 1 0 2.330886 0.965019 0.716790 3 6 0 0.187529 0.995703 0.407769 4 1 0 0.254048 0.858228 -0.682215 5 6 0 -1.045527 0.896471 1.057508 6 1 0 -1.959937 0.680104 0.484420 7 6 0 -1.055918 0.872544 2.450291 8 1 0 -1.982999 0.618292 2.989830 9 6 0 -0.040235 1.650235 3.215342 10 1 0 -0.457136 2.683861 3.376410 11 1 0 0.100417 1.202063 4.234767 12 6 0 1.303084 1.760289 2.506297 13 1 0 2.119907 1.370513 3.170135 14 1 0 1.533904 2.846975 2.321813 15 1 0 2.168888 -0.760824 2.505898 16 6 0 1.200569 -0.923597 2.026035 17 6 0 -0.043456 -1.023759 2.678809 18 1 0 -0.213787 -0.954838 3.756190 19 6 0 -0.912252 -1.884996 1.829394 20 8 0 -2.055440 -2.303730 1.916376 21 8 0 -0.189476 -2.281476 0.686833 22 6 0 1.101378 -1.723614 0.773996 23 8 0 1.866742 -1.990017 -0.138716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102354 0.000000 3 C 1.393119 2.165737 0.000000 4 H 2.172387 2.506367 1.100631 0.000000 5 C 2.394548 3.394253 1.397295 2.171864 0.000000 6 H 3.395566 4.306545 2.171885 2.508882 1.100632 7 C 2.714451 3.805788 2.394415 3.395410 1.393027 8 H 3.805926 4.888408 3.394211 4.306490 2.165665 9 C 2.520910 3.512050 2.891842 3.988085 2.497002 10 H 3.261146 4.219131 3.475385 4.506790 2.986349 11 H 3.291802 4.172210 3.833547 4.931382 3.391393 12 C 1.490463 2.211598 2.496573 3.475745 2.891565 13 H 2.151850 2.495563 3.391936 4.310970 3.835085 14 H 2.120436 2.598661 2.983873 3.823261 3.472233 15 H 2.400098 2.491120 3.378360 4.056107 3.895757 16 C 2.162977 2.560978 2.707166 3.377192 3.048876 17 C 2.915515 3.666368 3.047819 3.863530 2.705558 18 H 3.618003 4.404448 3.895842 4.817210 3.376688 19 C 3.766658 4.458521 3.395432 3.897911 2.889658 20 O 4.838221 5.600319 4.265332 4.699402 3.463937 21 O 3.713773 4.110091 3.310575 3.453801 3.312034 22 C 2.829859 2.956976 2.892045 3.082925 3.399180 23 O 3.372762 3.111198 3.468851 3.317932 4.271309 6 7 8 9 10 6 H 0.000000 7 C 2.172311 0.000000 8 H 2.506279 1.102372 0.000000 9 C 3.476254 1.490543 2.211355 0.000000 10 H 3.825842 2.120639 2.596975 1.126114 0.000000 11 H 4.310754 2.151754 2.496252 1.122439 1.800935 12 C 3.987743 2.521135 3.512307 1.522945 2.169898 13 H 4.933037 3.294239 4.175186 2.178647 2.899755 14 H 4.503139 3.259151 4.216857 2.169907 2.258986 15 H 4.817660 3.615295 4.401626 3.346153 4.418104 16 C 3.864872 2.915107 3.666255 3.094941 4.193478 17 C 3.375114 2.161773 2.560252 2.727292 3.795290 18 H 4.052970 2.398725 2.488404 2.666279 3.666550 19 C 3.079990 2.830225 2.959655 3.896039 4.845084 20 O 3.311025 3.372361 3.113802 4.624089 5.437126 21 O 3.456365 3.715958 4.114507 4.676962 5.653321 22 C 3.902994 3.768810 4.461818 4.318137 5.350454 23 O 4.707581 4.841400 5.604604 5.304498 6.292985 11 12 13 14 15 11 H 0.000000 12 C 2.178447 0.000000 13 H 2.289139 1.122410 0.000000 14 H 2.901726 1.126144 1.800830 0.000000 15 H 3.334739 2.665637 2.232982 3.667875 0.000000 16 C 3.256879 2.728444 2.723433 3.796816 1.092888 17 C 2.719556 3.097394 3.264058 4.195008 2.234614 18 H 2.231588 3.351872 3.346169 4.423307 2.697779 19 C 4.042431 4.319029 4.646494 5.349551 3.348857 20 O 4.723689 5.305086 5.701359 6.291067 4.535752 21 O 4.980654 4.676970 4.983679 5.651921 3.344138 22 C 4.640953 3.896040 4.043823 4.844905 2.250784 23 O 5.695317 4.623700 4.722896 5.437047 2.931926 16 17 18 19 20 16 C 0.000000 17 C 1.408454 0.000000 18 H 2.234908 1.092938 0.000000 19 C 2.329585 1.489309 2.250686 0.000000 20 O 3.538133 2.503540 2.931913 1.220567 0.000000 21 O 2.359983 2.360327 3.343877 1.408917 2.234746 22 C 1.489117 2.329969 3.348755 2.279170 3.406914 23 O 2.503435 3.538497 4.535470 3.406948 4.439069 21 22 23 21 O 0.000000 22 C 1.408940 0.000000 23 O 2.234841 1.220572 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.301539 1.357152 0.299930 2 1 0 1.149769 2.444106 0.196576 3 6 0 0.844044 0.695577 1.437382 4 1 0 0.345662 1.249073 2.247719 5 6 0 0.845646 -0.701714 1.434431 6 1 0 0.348589 -1.259802 2.242429 7 6 0 1.304341 -1.357291 0.294105 8 1 0 1.155751 -2.444288 0.186483 9 6 0 2.401836 -0.758535 -0.517508 10 1 0 3.376876 -1.127706 -0.091900 11 1 0 2.351851 -1.138104 -1.572637 12 6 0 2.401490 0.764402 -0.512620 13 1 0 2.354583 1.151022 -1.565297 14 1 0 3.375089 1.131256 -0.081664 15 1 0 0.143099 1.349718 -1.802076 16 6 0 -0.277451 0.704669 -1.026541 17 6 0 -0.276828 -0.703785 -1.027294 18 1 0 0.142276 -1.348060 -1.804324 19 6 0 -1.465822 -1.139668 -0.243495 20 8 0 -1.947310 -2.219861 0.058392 21 8 0 -2.154225 -0.000479 0.218451 22 6 0 -1.467104 1.139501 -0.243525 23 8 0 -1.950177 2.219207 0.057595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578095 0.8584844 0.6511890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6525646511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000744 -0.000313 0.000599 Ang= -0.12 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) = -0.515043589154E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079688 -0.000002269 -0.000093546 2 1 0.000003096 0.000012219 0.000001572 3 6 0.000054695 -0.000010736 0.000051105 4 1 -0.000001465 -0.000004095 0.000005475 5 6 0.000071442 0.000028931 -0.000031279 6 1 -0.000000038 0.000011925 -0.000002113 7 6 -0.000016069 0.000024533 0.000038589 8 1 -0.000014488 0.000003042 -0.000007711 9 6 -0.000008868 0.000022944 0.000010498 10 1 0.000000293 0.000000183 -0.000000773 11 1 0.000005960 0.000006597 0.000002258 12 6 0.000014955 0.000015126 -0.000002149 13 1 -0.000022630 -0.000023557 0.000019200 14 1 0.000001220 0.000000362 -0.000000950 15 1 0.000026209 -0.000012370 -0.000022330 16 6 0.000019786 0.000102169 0.000059039 17 6 -0.000007133 -0.000095261 -0.000073607 18 1 0.000008343 -0.000010574 -0.000004527 19 6 -0.000048149 -0.000036206 0.000050827 20 8 -0.000018324 -0.000017941 0.000015111 21 8 -0.000016002 -0.000017874 -0.000019818 22 6 0.000025098 -0.000000761 0.000009008 23 8 0.000001759 0.000003614 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102169 RMS 0.000032445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093010 RMS 0.000016435 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 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03825 0.00157 0.00658 0.00994 0.01075 Eigenvalues --- 0.01246 0.01265 0.01551 0.01786 0.01918 Eigenvalues --- 0.02027 0.02178 0.02477 0.02703 0.03299 Eigenvalues --- 0.03469 0.03575 0.03769 0.03794 0.03861 Eigenvalues --- 0.04422 0.04619 0.05033 0.05096 0.05808 Eigenvalues --- 0.06427 0.07393 0.07791 0.08555 0.09356 Eigenvalues --- 0.10449 0.10731 0.10995 0.11153 0.12437 Eigenvalues --- 0.13337 0.15565 0.15902 0.20818 0.27690 Eigenvalues --- 0.28262 0.29336 0.30880 0.31386 0.32048 Eigenvalues --- 0.32840 0.34070 0.34100 0.34675 0.35467 Eigenvalues --- 0.35928 0.36276 0.36843 0.37524 0.38542 Eigenvalues --- 0.39467 0.41505 0.46815 0.49734 0.54308 Eigenvalues --- 0.64267 1.17101 1.180581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D73 D75 D30 1 0.49364 0.44901 -0.17192 0.16904 -0.16149 D67 D37 D10 D87 D4 1 -0.15680 0.14520 -0.14023 -0.13600 0.13508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00615 -0.00051 0.00002 -0.03825 2 R2 0.05410 -0.11755 0.00001 0.00157 3 R3 0.02321 -0.01638 0.00000 0.00658 4 R4 -0.31531 0.44901 0.00001 0.00994 5 R5 -0.00224 0.00131 0.00000 0.01075 6 R6 -0.03244 0.10636 0.00001 0.01246 7 R7 -0.00224 0.00091 0.00000 0.01265 8 R8 0.05088 -0.11431 0.00001 0.01551 9 R9 0.00615 -0.00142 0.00001 0.01786 10 R10 0.01857 -0.01638 -0.00001 0.01918 11 R11 -0.28936 0.49364 -0.00001 0.02027 12 R12 -0.00241 0.00246 -0.00001 0.02178 13 R13 -0.00139 -0.00176 0.00000 0.02477 14 R14 0.00223 0.01526 0.00000 0.02703 15 R15 0.00158 -0.00422 0.00000 0.03299 16 R16 -0.00171 0.00323 0.00001 0.03469 17 R17 0.27378 0.12115 -0.00001 0.03575 18 R18 0.00490 -0.00503 0.00000 0.03769 19 R19 0.06318 -0.13186 0.00001 0.03794 20 R20 0.00379 0.00276 0.00002 0.03861 21 R21 0.01072 -0.00272 -0.00003 0.04422 22 R22 0.00641 -0.00316 0.00001 0.04619 23 R23 0.00082 -0.00258 0.00000 0.05033 24 R24 -0.00175 0.00910 -0.00001 0.05096 25 R25 -0.00334 0.00840 -0.00001 0.05808 26 R26 0.00081 -0.00269 0.00001 0.06427 27 A1 -0.01395 0.01729 0.00000 0.07393 28 A2 0.00482 0.01046 0.00000 0.07791 29 A3 -0.00684 -0.01158 0.00000 0.08555 30 A4 -0.05382 0.02741 -0.00001 0.09356 31 A5 0.07436 -0.07000 -0.00006 0.10449 32 A6 0.09397 -0.05987 0.00001 0.10731 33 A7 -0.00670 0.02301 -0.00004 0.10995 34 A8 -0.01775 0.02211 0.00001 0.11153 35 A9 0.02583 -0.04102 0.00001 0.12437 36 A10 0.02711 -0.04137 0.00008 0.13337 37 A11 -0.02099 0.02668 0.00003 0.15565 38 A12 -0.00468 0.02063 -0.00001 0.15902 39 A13 -0.01588 0.01294 -0.00007 0.20818 40 A14 -0.04148 0.03612 -0.00003 0.27690 41 A15 0.06730 -0.07476 0.00002 0.28262 42 A16 -0.00171 0.01303 0.00002 0.29336 43 A17 0.03597 -0.02920 0.00000 0.30880 44 A18 0.04827 -0.05520 0.00000 0.31386 45 A19 0.00328 -0.01207 0.00000 0.32048 46 A20 0.00050 0.00362 0.00001 0.32840 47 A21 -0.01352 0.01338 -0.00002 0.34070 48 A22 0.00351 0.00135 -0.00002 0.34100 49 A23 0.00216 -0.02058 0.00002 0.34675 50 A24 0.00511 0.01259 0.00003 0.35467 51 A25 -0.02205 0.02835 0.00000 0.35928 52 A26 0.00914 0.02406 0.00001 0.36276 53 A27 0.00392 -0.03955 -0.00003 0.36843 54 A28 0.00719 -0.00078 0.00000 0.37524 55 A29 0.00364 -0.02941 0.00002 0.38542 56 A30 -0.00069 0.01505 0.00002 0.39467 57 A31 -0.09863 0.02486 0.00002 0.41505 58 A32 -0.04107 0.02516 -0.00007 0.46815 59 A33 0.07336 -0.06190 0.00008 0.49734 60 A34 -0.01448 0.01631 -0.00007 0.54308 61 A35 0.11741 -0.10422 0.00003 0.64267 62 A36 -0.04864 0.03479 -0.00001 1.17101 63 A37 -0.03163 0.02087 0.00003 1.18058 64 A38 -0.00645 0.01729 0.000001000.00000 65 A39 0.02650 -0.02732 0.000001000.00000 66 A40 0.05143 -0.03847 0.000001000.00000 67 A41 0.10241 -0.11265 0.000001000.00000 68 A42 -0.04861 0.02698 0.000001000.00000 69 A43 -0.01541 0.03233 0.000001000.00000 70 A44 -0.02406 0.02664 0.000001000.00000 71 A45 -0.00558 0.01466 0.000001000.00000 72 A46 0.00928 -0.02394 0.000001000.00000 73 A47 -0.00374 0.00919 0.000001000.00000 74 A48 0.00731 -0.00802 0.000001000.00000 75 A49 0.00533 -0.01710 0.000001000.00000 76 A50 -0.00361 0.00798 0.000001000.00000 77 A51 -0.00176 0.00908 0.000001000.00000 78 D1 0.00181 -0.04736 0.000001000.00000 79 D2 0.01347 -0.02416 0.000001000.00000 80 D3 -0.17614 0.11189 0.000001000.00000 81 D4 -0.16447 0.13508 0.000001000.00000 82 D5 -0.03266 0.00532 0.000001000.00000 83 D6 -0.02099 0.02852 0.000001000.00000 84 D7 0.02304 0.01465 0.000001000.00000 85 D8 0.02338 0.05288 0.000001000.00000 86 D9 0.02952 0.06135 0.000001000.00000 87 D10 0.19816 -0.14023 0.000001000.00000 88 D11 0.19850 -0.10200 0.000001000.00000 89 D12 0.20464 -0.09353 0.000001000.00000 90 D13 0.06514 -0.02767 0.000001000.00000 91 D14 0.06548 0.01056 0.000001000.00000 92 D15 0.07162 0.01903 0.000001000.00000 93 D16 0.03317 -0.02708 0.000001000.00000 94 D17 0.00598 -0.00995 0.000001000.00000 95 D18 0.04243 -0.02857 0.000001000.00000 96 D19 0.03493 -0.02850 0.000001000.00000 97 D20 0.00773 -0.01137 0.000001000.00000 98 D21 0.04419 -0.02999 0.000001000.00000 99 D22 0.01035 -0.02371 0.000001000.00000 100 D23 -0.01684 -0.00658 0.000001000.00000 101 D24 0.01962 -0.02520 0.000001000.00000 102 D25 -0.02595 -0.02019 0.000001000.00000 103 D26 -0.01701 0.02127 0.000001000.00000 104 D27 -0.01758 0.00934 0.000001000.00000 105 D28 -0.00865 0.05080 0.000001000.00000 106 D29 -0.01045 0.01825 0.000001000.00000 107 D30 0.15812 -0.16149 0.000001000.00000 108 D31 0.06978 -0.05935 0.000001000.00000 109 D32 0.00172 0.05363 0.000001000.00000 110 D33 0.17029 -0.12611 0.000001000.00000 111 D34 0.08195 -0.02397 0.000001000.00000 112 D35 -0.11365 0.11931 0.000001000.00000 113 D36 -0.10741 0.11610 0.000001000.00000 114 D37 -0.11020 0.14520 0.000001000.00000 115 D38 0.05156 -0.05368 0.000001000.00000 116 D39 0.05780 -0.05689 0.000001000.00000 117 D40 0.05501 -0.02779 0.000001000.00000 118 D41 -0.01389 0.00561 0.000001000.00000 119 D42 -0.00765 0.00240 0.000001000.00000 120 D43 -0.01044 0.03150 0.000001000.00000 121 D44 -0.01745 0.00378 0.000001000.00000 122 D45 -0.04416 0.01210 0.000001000.00000 123 D46 -0.05096 0.02322 0.000001000.00000 124 D47 -0.00969 -0.00726 0.000001000.00000 125 D48 -0.03640 0.00106 0.000001000.00000 126 D49 -0.04320 0.01218 0.000001000.00000 127 D50 0.00441 -0.01003 0.000001000.00000 128 D51 -0.02230 -0.00171 0.000001000.00000 129 D52 -0.02910 0.00941 0.000001000.00000 130 D53 -0.06120 0.00251 0.000001000.00000 131 D54 -0.06263 -0.04916 0.000001000.00000 132 D55 -0.06796 -0.04989 0.000001000.00000 133 D56 -0.05811 0.02358 0.000001000.00000 134 D57 -0.05954 -0.02810 0.000001000.00000 135 D58 -0.06487 -0.02883 0.000001000.00000 136 D59 -0.06647 0.02669 0.000001000.00000 137 D60 -0.06791 -0.02498 0.000001000.00000 138 D61 -0.07324 -0.02571 0.000001000.00000 139 D62 0.00786 -0.06065 0.000001000.00000 140 D63 -0.00874 -0.00774 0.000001000.00000 141 D64 -0.00103 -0.03452 0.000001000.00000 142 D65 0.10946 -0.05382 0.000001000.00000 143 D66 -0.07493 0.01802 0.000001000.00000 144 D67 0.12880 -0.15680 0.000001000.00000 145 D68 0.00331 0.00516 0.000001000.00000 146 D69 -0.06336 0.06556 0.000001000.00000 147 D70 0.12326 -0.11952 0.000001000.00000 148 D71 0.06583 -0.04723 0.000001000.00000 149 D72 -0.00084 0.01317 0.000001000.00000 150 D73 0.18578 -0.17192 0.000001000.00000 151 D74 -0.12037 0.10864 0.000001000.00000 152 D75 -0.18704 0.16904 0.000001000.00000 153 D76 -0.00042 -0.01605 0.000001000.00000 154 D77 -0.03208 -0.00216 0.000001000.00000 155 D78 -0.02759 0.00260 0.000001000.00000 156 D79 -0.18285 0.12946 0.000001000.00000 157 D80 -0.17836 0.13422 0.000001000.00000 158 D81 -0.00286 -0.02070 0.000001000.00000 159 D82 0.00163 -0.01595 0.000001000.00000 160 D83 0.06281 -0.02835 0.000001000.00000 161 D84 0.06870 -0.01698 0.000001000.00000 162 D85 -0.00232 0.03647 0.000001000.00000 163 D86 0.00357 0.04784 0.000001000.00000 164 D87 0.18015 -0.13600 0.000001000.00000 165 D88 0.18604 -0.12463 0.000001000.00000 166 D89 -0.00528 -0.06088 0.000001000.00000 167 D90 -0.00059 -0.05196 0.000001000.00000 168 D91 0.00503 0.05084 0.000001000.00000 169 D92 0.00146 0.04710 0.000001000.00000 RFO step: Lambda0=1.263881937D-08 Lambda=-3.08144504D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037465 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R2 2.63261 -0.00009 0.00000 -0.00016 -0.00016 2.63245 R3 2.81657 0.00002 0.00000 0.00010 0.00010 2.81667 R4 4.08743 0.00002 0.00000 -0.00035 -0.00035 4.08708 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64051 -0.00003 0.00000 -0.00009 -0.00009 2.64042 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63244 0.00003 0.00000 0.00007 0.00007 2.63251 R9 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 R10 2.81672 0.00000 0.00000 -0.00001 -0.00001 2.81671 R11 4.08516 0.00007 0.00000 0.00029 0.00029 4.08545 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12804 R13 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 R14 2.87795 0.00000 0.00000 0.00004 0.00004 2.87799 R15 2.12105 0.00000 0.00000 0.00002 0.00002 2.12107 R16 2.12810 0.00000 0.00000 -0.00003 -0.00003 2.12808 R17 4.21972 -0.00001 0.00000 0.00022 0.00022 4.21994 R18 2.06526 0.00001 0.00000 0.00002 0.00002 2.06528 R19 2.66159 0.00003 0.00000 0.00004 0.00004 2.66164 R20 2.81402 0.00001 0.00000 0.00015 0.00015 2.81418 R21 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R22 2.81439 0.00002 0.00000 -0.00011 -0.00011 2.81428 R23 2.30654 0.00002 0.00000 0.00000 0.00000 2.30654 R24 2.66247 0.00002 0.00000 0.00004 0.00004 2.66250 R25 2.66251 0.00005 0.00000 0.00011 0.00011 2.66262 R26 2.30655 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00005 0.00005 2.09397 A2 2.02933 0.00000 0.00000 -0.00009 -0.00009 2.02924 A3 1.71069 0.00000 0.00000 0.00009 0.00009 1.71078 A4 2.09279 0.00000 0.00000 0.00006 0.00006 2.09286 A5 1.68880 0.00001 0.00000 -0.00012 -0.00012 1.68868 A6 1.65534 -0.00001 0.00000 -0.00003 -0.00003 1.65531 A7 2.10716 0.00000 0.00000 0.00003 0.00003 2.10719 A8 2.06325 0.00001 0.00000 -0.00003 -0.00003 2.06322 A9 2.10013 0.00000 0.00000 -0.00003 -0.00003 2.10011 A10 2.10017 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A11 2.06317 0.00002 0.00000 0.00012 0.00012 2.06329 A12 2.10717 -0.00001 0.00000 -0.00008 -0.00008 2.10709 A13 2.09391 0.00002 0.00000 -0.00008 -0.00008 2.09384 A14 2.09340 -0.00002 0.00000 -0.00015 -0.00015 2.09325 A15 1.68833 -0.00001 0.00000 -0.00014 -0.00014 1.68819 A16 2.02883 0.00000 0.00000 0.00014 0.00014 2.02897 A17 1.71108 -0.00001 0.00000 0.00011 0.00011 1.71119 A18 1.65518 0.00002 0.00000 0.00027 0.00027 1.65544 A19 1.87553 0.00001 0.00000 0.00000 0.00000 1.87554 A20 1.92114 0.00001 0.00000 0.00007 0.00007 1.92121 A21 1.98208 -0.00001 0.00000 -0.00005 -0.00005 1.98203 A22 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A23 1.90372 0.00000 0.00000 0.00003 0.00003 1.90375 A24 1.91896 0.00001 0.00000 -0.00005 -0.00005 1.91890 A25 1.98189 0.00001 0.00000 0.00005 0.00005 1.98194 A26 1.92140 0.00000 0.00000 0.00002 0.00002 1.92142 A27 1.87533 0.00000 0.00000 0.00002 0.00002 1.87535 A28 1.91926 -0.00001 0.00000 -0.00026 -0.00026 1.91900 A29 1.90370 0.00000 0.00000 0.00002 0.00002 1.90372 A30 1.85754 0.00000 0.00000 0.00016 0.00016 1.85770 A31 1.74314 0.00000 0.00000 0.00034 0.00034 1.74348 A32 1.82692 0.00001 0.00000 -0.00078 -0.00078 1.82615 A33 1.54702 -0.00001 0.00000 0.00026 0.00026 1.54728 A34 1.87723 0.00003 0.00000 0.00026 0.00026 1.87749 A35 1.74431 0.00000 0.00000 0.00019 0.00019 1.74450 A36 2.20145 0.00002 0.00000 0.00029 0.00029 2.20174 A37 2.10390 0.00000 0.00000 -0.00037 -0.00037 2.10353 A38 1.86778 -0.00002 0.00000 -0.00029 -0.00029 1.86750 A39 1.87790 -0.00004 0.00000 -0.00024 -0.00024 1.87766 A40 1.54669 0.00001 0.00000 0.00023 0.00023 1.54693 A41 1.74545 0.00003 0.00000 -0.00014 -0.00014 1.74530 A42 2.20190 -0.00001 0.00000 -0.00016 -0.00016 2.20174 A43 1.86716 0.00003 0.00000 0.00032 0.00032 1.86747 A44 2.10340 -0.00003 0.00000 -0.00011 -0.00011 2.10329 A45 2.35197 0.00000 0.00000 0.00003 0.00003 2.35201 A46 1.90285 -0.00002 0.00000 -0.00014 -0.00014 1.90271 A47 2.02832 0.00002 0.00000 0.00011 0.00011 2.02843 A48 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A49 1.90261 0.00001 0.00000 0.00010 0.00010 1.90271 A50 2.35211 -0.00001 0.00000 -0.00003 -0.00003 2.35209 A51 2.02842 0.00000 0.00000 -0.00007 -0.00007 2.02835 D1 -0.01903 0.00000 0.00000 0.00022 0.00022 -0.01881 D2 2.95294 0.00001 0.00000 0.00005 0.00005 2.95299 D3 2.72294 0.00000 0.00000 0.00028 0.00028 2.72322 D4 -0.58828 0.00000 0.00000 0.00011 0.00011 -0.58817 D5 -1.82238 0.00000 0.00000 0.00018 0.00018 -1.82220 D6 1.14959 0.00000 0.00000 0.00001 0.00001 1.14960 D7 -2.96268 0.00000 0.00000 -0.00043 -0.00043 -2.96311 D8 -0.80227 0.00000 0.00000 -0.00071 -0.00071 -0.80299 D9 1.21370 0.00000 0.00000 -0.00051 -0.00051 1.21320 D10 0.56424 0.00000 0.00000 -0.00052 -0.00052 0.56372 D11 2.72465 0.00000 0.00000 -0.00080 -0.00080 2.72385 D12 -1.54256 0.00001 0.00000 -0.00059 -0.00059 -1.54315 D13 -1.19268 0.00000 0.00000 -0.00037 -0.00037 -1.19305 D14 0.96773 -0.00001 0.00000 -0.00065 -0.00065 0.96708 D15 2.98371 0.00000 0.00000 -0.00044 -0.00044 2.98326 D16 0.92951 -0.00001 0.00000 -0.00074 -0.00074 0.92877 D17 -3.12538 0.00001 0.00000 -0.00027 -0.00027 -3.12566 D18 -1.17872 -0.00001 0.00000 -0.00043 -0.00043 -1.17915 D19 3.05272 -0.00001 0.00000 -0.00069 -0.00069 3.05203 D20 -1.00217 0.00001 0.00000 -0.00023 -0.00023 -1.00240 D21 0.94449 0.00000 0.00000 -0.00039 -0.00039 0.94411 D22 -1.11988 0.00000 0.00000 -0.00065 -0.00065 -1.12054 D23 1.10841 0.00002 0.00000 -0.00019 -0.00019 1.10822 D24 3.05507 0.00000 0.00000 -0.00035 -0.00035 3.05473 D25 -2.97273 -0.00001 0.00000 0.00003 0.00003 -2.97270 D26 -0.00026 -0.00001 0.00000 0.00010 0.00010 -0.00016 D27 -0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00018 D28 2.97241 0.00000 0.00000 -0.00005 -0.00005 2.97236 D29 -2.95377 0.00000 0.00000 -0.00012 -0.00012 -2.95389 D30 0.58727 0.00001 0.00000 0.00010 0.00010 0.58737 D31 -1.15025 -0.00001 0.00000 -0.00010 -0.00010 -1.15035 D32 0.01799 0.00000 0.00000 -0.00004 -0.00004 0.01795 D33 -2.72416 0.00001 0.00000 0.00018 0.00018 -2.72398 D34 1.82151 -0.00001 0.00000 -0.00002 -0.00002 1.82149 D35 1.54689 0.00000 0.00000 -0.00046 -0.00046 1.54643 D36 -2.72015 0.00000 0.00000 -0.00042 -0.00042 -2.72057 D37 -0.56020 0.00001 0.00000 -0.00047 -0.00047 -0.56067 D38 -1.20965 0.00001 0.00000 -0.00021 -0.00021 -1.20985 D39 0.80650 0.00001 0.00000 -0.00016 -0.00016 0.80634 D40 2.96645 0.00001 0.00000 -0.00021 -0.00021 2.96624 D41 -2.97991 0.00000 0.00000 -0.00049 -0.00049 -2.98040 D42 -0.96377 0.00000 0.00000 -0.00045 -0.00045 -0.96421 D43 1.19619 0.00001 0.00000 -0.00050 -0.00050 1.19569 D44 1.00605 -0.00001 0.00000 -0.00022 -0.00022 1.00582 D45 -3.04835 -0.00002 0.00000 -0.00036 -0.00036 -3.04870 D46 -0.94060 -0.00005 0.00000 -0.00043 -0.00043 -0.94104 D47 3.12923 0.00001 0.00000 -0.00031 -0.00031 3.12892 D48 -0.92517 -0.00001 0.00000 -0.00044 -0.00044 -0.92561 D49 1.18258 -0.00003 0.00000 -0.00052 -0.00052 1.18206 D50 -1.10504 0.00001 0.00000 -0.00009 -0.00009 -1.10513 D51 1.12375 0.00000 0.00000 -0.00023 -0.00023 1.12353 D52 -3.05169 -0.00002 0.00000 -0.00031 -0.00031 -3.05199 D53 -0.00265 0.00001 0.00000 0.00070 0.00070 -0.00195 D54 -2.16423 0.00000 0.00000 0.00084 0.00084 -2.16339 D55 2.08809 0.00000 0.00000 0.00078 0.00078 2.08887 D56 -2.09379 0.00001 0.00000 0.00071 0.00071 -2.09309 D57 2.02781 0.00000 0.00000 0.00084 0.00084 2.02866 D58 -0.00305 0.00000 0.00000 0.00079 0.00079 -0.00226 D59 2.15850 0.00001 0.00000 0.00071 0.00071 2.15921 D60 -0.00308 0.00001 0.00000 0.00085 0.00085 -0.00223 D61 -2.03394 0.00001 0.00000 0.00079 0.00079 -2.03315 D62 -0.59283 0.00001 0.00000 0.00081 0.00081 -0.59202 D63 1.60354 0.00002 0.00000 0.00071 0.00071 1.60425 D64 -2.62000 0.00001 0.00000 0.00069 0.00069 -2.61932 D65 -0.34713 -0.00002 0.00000 -0.00110 -0.00110 -0.34823 D66 -1.26025 -0.00002 0.00000 -0.00002 -0.00002 -1.26026 D67 2.43319 0.00001 0.00000 0.00093 0.00093 2.43411 D68 -0.00213 -0.00003 0.00000 0.00018 0.00018 -0.00194 D69 -1.77474 0.00000 0.00000 0.00015 0.00015 -1.77459 D70 1.86022 0.00001 0.00000 0.00006 0.00006 1.86028 D71 1.77017 -0.00001 0.00000 0.00087 0.00087 1.77104 D72 -0.00244 0.00001 0.00000 0.00083 0.00083 -0.00161 D73 -2.65067 0.00002 0.00000 0.00074 0.00074 -2.64993 D74 -1.86319 -0.00003 0.00000 -0.00002 -0.00002 -1.86320 D75 2.64739 -0.00001 0.00000 -0.00006 -0.00006 2.64733 D76 -0.00084 0.00000 0.00000 -0.00015 -0.00015 -0.00099 D77 -1.94773 -0.00003 0.00000 -0.00010 -0.00010 -1.94783 D78 1.20399 -0.00002 0.00000 -0.00033 -0.00033 1.20367 D79 2.68919 -0.00001 0.00000 -0.00044 -0.00044 2.68875 D80 -0.44228 0.00000 0.00000 -0.00067 -0.00067 -0.44295 D81 0.00631 0.00000 0.00000 0.00017 0.00017 0.00648 D82 -3.12515 0.00001 0.00000 -0.00006 -0.00006 -3.12521 D83 -1.20131 -0.00002 0.00000 -0.00027 -0.00027 -1.20158 D84 1.95013 -0.00003 0.00000 -0.00014 -0.00014 1.94998 D85 3.12686 0.00000 0.00000 -0.00005 -0.00005 3.12681 D86 -0.00489 0.00000 0.00000 0.00008 0.00008 -0.00481 D87 0.44515 0.00000 0.00000 -0.00011 -0.00011 0.44504 D88 -2.68660 0.00000 0.00000 0.00002 0.00002 -2.68658 D89 0.00885 0.00000 0.00000 0.00003 0.00003 0.00887 D90 -3.12496 0.00000 0.00000 0.00013 0.00013 -3.12483 D91 -0.00937 0.00000 0.00000 -0.00012 -0.00012 -0.00949 D92 3.12421 -0.00001 0.00000 0.00006 0.00006 3.12427 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.477529D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 1.3428 1.5026 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.4905 1.4833 1.5369 -DE/DX = 0.0 ! ! R4 R(1,16) 2.163 2.5321 1.5357 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3973 1.4495 1.3439 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R8 R(5,7) 1.393 1.3428 1.5026 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4905 1.4833 1.5369 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1618 2.4005 1.5358 -DE/DX = 0.0001 ! ! R12 R(9,10) 1.1261 1.1261 1.1193 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 1.1234 1.1193 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5229 1.5206 1.5264 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 1.1261 1.1193 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 1.1234 1.1193 -DE/DX = 0.0 ! ! R17 R(13,15) 2.233 1.476 2.4493 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4085 1.3487 1.5487 -DE/DX = 0.0 ! ! R20 R(16,22) 1.4891 1.4975 1.5112 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4893 1.4974 1.5112 -DE/DX = 0.0 ! ! R23 R(19,20) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4089 1.4092 1.398 -DE/DX = 0.0 ! ! R25 R(21,22) 1.4089 1.4092 1.3981 -DE/DX = 0.0 ! ! R26 R(22,23) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9729 121.6596 112.2668 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.2719 115.7911 111.3561 -DE/DX = 0.0 ! ! A3 A(2,1,16) 98.0155 115.9297 110.3687 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.9081 122.5193 107.3928 -DE/DX = 0.0 ! ! A5 A(3,1,16) 96.761 81.1765 108.6606 -DE/DX = 0.0 ! ! A6 A(12,1,16) 94.844 72.6606 106.5712 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7316 121.9959 119.6895 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.2152 120.5192 114.2768 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3288 117.4849 126.0328 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3308 117.4849 126.0356 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.2109 120.5193 114.2706 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7322 121.9959 119.6929 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.9724 121.6599 112.2682 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.9428 122.5194 107.3902 -DE/DX = 0.0 ! ! A15 A(5,7,17) 96.7342 83.5753 108.6548 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.2436 115.7908 111.3562 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0374 98.5424 110.3693 -DE/DX = 0.0 ! ! A18 A(9,7,17) 94.8346 90.0798 106.5775 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.4602 107.6719 108.9196 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.0735 109.3565 109.4913 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5648 114.62 110.039 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.438 106.6867 107.646 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0752 109.3505 110.2758 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9481 108.8616 110.4201 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.5538 114.6202 110.0296 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.0882 107.6718 109.4896 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.4484 109.3564 108.9293 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9654 109.3505 110.4185 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0742 108.8614 110.2828 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4291 106.6867 107.6424 -DE/DX = 0.0 ! ! A31 A(12,13,15) 99.8744 131.5434 90.7221 -DE/DX = 0.0 ! ! A32 A(13,15,16) 104.675 101.0891 89.9815 -DE/DX = 0.0 ! ! A33 A(1,16,15) 88.6377 83.6669 109.5787 -DE/DX = 0.0 ! ! A34 A(1,16,17) 107.5576 114.6333 109.6073 -DE/DX = 0.0 ! ! A35 A(1,16,22) 99.9418 70.8607 113.3918 -DE/DX = 0.0 ! ! A36 A(15,16,17) 126.1339 130.3576 111.3153 -DE/DX = 0.0 ! ! A37 A(15,16,22) 120.5446 121.668 108.763 -DE/DX = 0.0 ! ! A38 A(17,16,22) 107.0161 107.9744 104.1063 -DE/DX = 0.0 ! ! A39 A(7,17,16) 107.5956 99.8812 109.6055 -DE/DX = 0.0 ! ! A40 A(7,17,18) 88.6189 92.6178 109.5838 -DE/DX = 0.0 ! ! A41 A(7,17,19) 100.0066 75.6125 113.3863 -DE/DX = 0.0 ! ! A42 A(16,17,18) 126.1598 130.3651 111.3167 -DE/DX = 0.0 ! ! A43 A(16,17,19) 106.9802 107.9808 104.1013 -DE/DX = 0.0 ! ! A44 A(18,17,19) 120.5158 121.6542 108.7684 -DE/DX = 0.0 ! ! A45 A(17,19,20) 134.7582 134.6898 133.1083 -DE/DX = 0.0 ! ! A46 A(17,19,21) 109.0255 108.2651 111.0694 -DE/DX = 0.0 ! ! A47 A(20,19,21) 116.2142 117.0451 115.8066 -DE/DX = 0.0 ! ! A48 A(19,21,22) 107.9637 107.5115 109.626 -DE/DX = 0.0 ! ! A49 A(16,22,21) 109.0117 108.2682 111.0666 -DE/DX = 0.0 ! ! A50 A(16,22,23) 134.7661 134.6878 133.1101 -DE/DX = 0.0 ! ! A51 A(21,22,23) 116.2201 117.044 115.8077 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.0902 -0.4692 -0.7088 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.1911 179.5838 179.6125 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 156.0129 -178.3952 122.017 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) -33.7058 1.6578 -57.6617 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -104.4148 -115.5661 -123.07 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 65.8664 64.4869 57.2513 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) -169.7493 163.9386 178.3346 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) -45.9669 -74.155 -60.1367 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) 69.54 41.3976 57.3312 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 32.3285 -18.022 55.0477 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) 156.1109 103.8844 176.5764 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -88.3822 -140.563 -65.9557 -DE/DX = 0.0 ! ! D13 D(16,1,12,9) -68.3355 -85.0907 -61.2498 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 55.4469 36.8158 60.279 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) 170.9538 152.3684 177.7469 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 53.257 48.1058 59.5838 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -179.0713 179.855 -177.9873 -DE/DX = 0.0 ! ! D18 D(2,1,16,22) -67.5357 -78.5955 -62.1393 -DE/DX = 0.0 ! ! D19 D(3,1,16,15) 174.9082 169.1126 -176.9115 -DE/DX = 0.0 ! ! D20 D(3,1,16,17) -57.4201 -59.1382 -54.4825 -DE/DX = 0.0 ! ! D21 D(3,1,16,22) 54.1155 42.4114 61.3655 -DE/DX = 0.0 ! ! D22 D(12,1,16,15) -64.1646 -62.6889 -61.4648 -DE/DX = 0.0 ! ! D23 D(12,1,16,17) 63.5071 69.0602 60.9641 -DE/DX = 0.0 ! ! D24 D(12,1,16,22) 175.0427 170.6098 176.8121 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -170.3247 -172.5417 179.6641 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.015 7.4075 0.0145 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0029 7.509 0.0092 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.3068 -172.5418 -179.6404 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -169.2383 179.584 -179.6326 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) 33.6481 1.6578 57.6423 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -65.9046 -84.3209 -57.2738 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 1.0309 -0.469 0.6936 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -156.0828 -178.3953 -122.0315 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 104.3646 95.626 123.0524 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 88.6302 103.8843 65.9268 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -155.8534 -140.5631 -176.6055 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) -32.097 -18.022 -55.0678 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -69.3077 -74.1553 -57.3602 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 46.2088 41.3973 60.1075 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) 169.9652 163.9384 -178.3548 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) -170.7361 -173.6902 -177.7805 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -55.2197 -58.1376 -60.3129 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) 68.5368 64.4035 61.2249 -DE/DX = 0.0 ! ! D44 D(5,7,17,16) 57.6422 61.0093 54.4923 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) -174.6573 -167.2271 176.9251 -DE/DX = 0.0 ! ! D46 D(5,7,17,19) -53.8925 -45.1797 -61.345 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) 179.2914 -177.8458 177.9953 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -53.0081 -46.0822 -59.5719 -DE/DX = 0.0 ! ! D49 D(8,7,17,19) 67.7567 75.9652 62.158 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) -63.3141 -61.7306 -60.9519 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) 64.3864 70.033 61.481 -DE/DX = 0.0 ! ! D52 D(9,7,17,19) -174.8488 -167.9197 -176.7891 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.1519 24.9095 0.0154 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) -124.0011 -96.0779 -120.9576 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) 119.6389 147.7179 120.2034 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -119.9656 -96.0777 -120.1622 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.1852 142.9349 118.8648 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.1747 26.7306 0.0258 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 123.6728 147.7179 120.9977 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.1764 26.7305 0.0247 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.5364 -89.4737 -118.8143 -DE/DX = 0.0 ! ! D62 D(1,12,13,15) -33.9669 -28.0686 -30.8516 -DE/DX = 0.0 ! ! D63 D(9,12,13,15) 91.8759 97.052 90.4425 -DE/DX = 0.0 ! ! D64 D(14,12,13,15) -150.1152 -145.369 -149.1237 -DE/DX = 0.0 ! ! D65 D(12,13,15,16) -19.8891 -39.1047 -0.9119 -DE/DX = 0.0 ! ! D66 D(13,15,16,17) -72.2069 -72.0568 -89.296 -DE/DX = 0.0 ! ! D67 D(13,15,16,22) 139.4114 107.9417 156.5712 -DE/DX = 0.0 ! ! D68 D(1,16,17,7) -0.1218 -1.2885 -0.0025 -DE/DX = 0.0 ! ! D69 D(1,16,17,18) -101.6849 -103.347 -121.3977 -DE/DX = 0.0 ! ! D70 D(1,16,17,19) 106.5829 76.6689 121.5934 -DE/DX = 0.0 ! ! D71 D(15,16,17,7) 101.4232 102.0329 121.3866 -DE/DX = 0.0 ! ! D72 D(15,16,17,18) -0.1399 -0.0256 -0.0086 -DE/DX = 0.0 ! ! D73 D(15,16,17,19) -151.8722 179.9903 -117.0175 -DE/DX = 0.0 ! ! D74 D(22,16,17,7) -106.7527 -77.9658 -121.6087 -DE/DX = 0.0 ! ! D75 D(22,16,17,18) 151.6842 179.9757 116.9961 -DE/DX = 0.0 ! ! D76 D(22,16,17,19) -0.0481 -0.0084 -0.0128 -DE/DX = 0.0 ! ! D77 D(1,16,22,21) -111.5965 -110.5584 -120.099 -DE/DX = 0.0 ! ! D78 D(1,16,22,23) 68.9838 69.4456 61.4381 -DE/DX = 0.0 ! ! D79 D(15,16,22,21) 154.079 -179.9939 117.7232 -DE/DX = 0.0 ! ! D80 D(15,16,22,23) -25.3406 0.0101 -60.7397 -DE/DX = 0.0 ! ! D81 D(17,16,22,21) 0.3615 0.0049 -1.041 -DE/DX = 0.0 ! ! D82 D(17,16,22,23) -179.0582 -179.9911 -179.5039 -DE/DX = 0.0 ! ! D83 D(7,17,19,20) -68.83 -84.0744 -61.4288 -DE/DX = 0.0 ! ! D84 D(7,17,19,21) 111.734 95.9214 120.113 -DE/DX = 0.0 ! ! D85 D(16,17,19,20) 179.1558 -179.9866 179.5215 -DE/DX = 0.0 ! ! D86 D(16,17,19,21) -0.2803 0.0092 1.0633 -DE/DX = 0.0 ! ! D87 D(18,17,19,20) 25.5052 0.0276 60.7558 -DE/DX = 0.0 ! ! D88 D(18,17,19,21) -153.9309 -179.9765 -117.7025 -DE/DX = 0.0 ! ! D89 D(17,19,21,22) 0.5068 -0.006 -1.7756 -DE/DX = 0.0 ! ! D90 D(20,19,21,22) -179.0468 179.9907 179.4747 -DE/DX = 0.0 ! ! D91 D(19,21,22,16) -0.5368 0.001 1.7665 -DE/DX = 0.0 ! ! D92 D(19,21,22,23) 179.0039 179.9978 -179.4799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339464 1.065638 1.188111 2 1 0 2.330886 0.965019 0.716790 3 6 0 0.187529 0.995703 0.407769 4 1 0 0.254048 0.858228 -0.682215 5 6 0 -1.045527 0.896471 1.057508 6 1 0 -1.959937 0.680104 0.484420 7 6 0 -1.055918 0.872544 2.450291 8 1 0 -1.982999 0.618292 2.989830 9 6 0 -0.040235 1.650235 3.215342 10 1 0 -0.457136 2.683861 3.376410 11 1 0 0.100417 1.202063 4.234767 12 6 0 1.303084 1.760289 2.506297 13 1 0 2.119907 1.370513 3.170135 14 1 0 1.533904 2.846975 2.321813 15 1 0 2.168888 -0.760824 2.505898 16 6 0 1.200569 -0.923597 2.026035 17 6 0 -0.043456 -1.023759 2.678809 18 1 0 -0.213787 -0.954838 3.756190 19 6 0 -0.912252 -1.884996 1.829394 20 8 0 -2.055440 -2.303730 1.916376 21 8 0 -0.189476 -2.281476 0.686833 22 6 0 1.101378 -1.723614 0.773996 23 8 0 1.866742 -1.990017 -0.138716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102354 0.000000 3 C 1.393119 2.165737 0.000000 4 H 2.172387 2.506367 1.100631 0.000000 5 C 2.394548 3.394253 1.397295 2.171864 0.000000 6 H 3.395566 4.306545 2.171885 2.508882 1.100632 7 C 2.714451 3.805788 2.394415 3.395410 1.393027 8 H 3.805926 4.888408 3.394211 4.306490 2.165665 9 C 2.520910 3.512050 2.891842 3.988085 2.497002 10 H 3.261146 4.219131 3.475385 4.506790 2.986349 11 H 3.291802 4.172210 3.833547 4.931382 3.391393 12 C 1.490463 2.211598 2.496573 3.475745 2.891565 13 H 2.151850 2.495563 3.391936 4.310970 3.835085 14 H 2.120436 2.598661 2.983873 3.823261 3.472233 15 H 2.400098 2.491120 3.378360 4.056107 3.895757 16 C 2.162977 2.560978 2.707166 3.377192 3.048876 17 C 2.915515 3.666368 3.047819 3.863530 2.705558 18 H 3.618003 4.404448 3.895842 4.817210 3.376688 19 C 3.766658 4.458521 3.395432 3.897911 2.889658 20 O 4.838221 5.600319 4.265332 4.699402 3.463937 21 O 3.713773 4.110091 3.310575 3.453801 3.312034 22 C 2.829859 2.956976 2.892045 3.082925 3.399180 23 O 3.372762 3.111198 3.468851 3.317932 4.271309 6 7 8 9 10 6 H 0.000000 7 C 2.172311 0.000000 8 H 2.506279 1.102372 0.000000 9 C 3.476254 1.490543 2.211355 0.000000 10 H 3.825842 2.120639 2.596975 1.126114 0.000000 11 H 4.310754 2.151754 2.496252 1.122439 1.800935 12 C 3.987743 2.521135 3.512307 1.522945 2.169898 13 H 4.933037 3.294239 4.175186 2.178647 2.899755 14 H 4.503139 3.259151 4.216857 2.169907 2.258986 15 H 4.817660 3.615295 4.401626 3.346153 4.418104 16 C 3.864872 2.915107 3.666255 3.094941 4.193478 17 C 3.375114 2.161773 2.560252 2.727292 3.795290 18 H 4.052970 2.398725 2.488404 2.666279 3.666550 19 C 3.079990 2.830225 2.959655 3.896039 4.845084 20 O 3.311025 3.372361 3.113802 4.624089 5.437126 21 O 3.456365 3.715958 4.114507 4.676962 5.653321 22 C 3.902994 3.768810 4.461818 4.318137 5.350454 23 O 4.707581 4.841400 5.604604 5.304498 6.292985 11 12 13 14 15 11 H 0.000000 12 C 2.178447 0.000000 13 H 2.289139 1.122410 0.000000 14 H 2.901726 1.126144 1.800830 0.000000 15 H 3.334739 2.665637 2.232982 3.667875 0.000000 16 C 3.256879 2.728444 2.723433 3.796816 1.092888 17 C 2.719556 3.097394 3.264058 4.195008 2.234614 18 H 2.231588 3.351872 3.346169 4.423307 2.697779 19 C 4.042431 4.319029 4.646494 5.349551 3.348857 20 O 4.723689 5.305086 5.701359 6.291067 4.535752 21 O 4.980654 4.676970 4.983679 5.651921 3.344138 22 C 4.640953 3.896040 4.043823 4.844905 2.250784 23 O 5.695317 4.623700 4.722896 5.437047 2.931926 16 17 18 19 20 16 C 0.000000 17 C 1.408454 0.000000 18 H 2.234908 1.092938 0.000000 19 C 2.329585 1.489309 2.250686 0.000000 20 O 3.538133 2.503540 2.931913 1.220567 0.000000 21 O 2.359983 2.360327 3.343877 1.408917 2.234746 22 C 1.489117 2.329969 3.348755 2.279170 3.406914 23 O 2.503435 3.538497 4.535470 3.406948 4.439069 21 22 23 21 O 0.000000 22 C 1.408940 0.000000 23 O 2.234841 1.220572 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.301539 1.357152 0.299930 2 1 0 1.149769 2.444106 0.196576 3 6 0 0.844044 0.695577 1.437382 4 1 0 0.345662 1.249073 2.247719 5 6 0 0.845646 -0.701714 1.434431 6 1 0 0.348589 -1.259802 2.242429 7 6 0 1.304341 -1.357291 0.294105 8 1 0 1.155751 -2.444288 0.186483 9 6 0 2.401836 -0.758535 -0.517508 10 1 0 3.376876 -1.127706 -0.091900 11 1 0 2.351851 -1.138104 -1.572637 12 6 0 2.401490 0.764402 -0.512620 13 1 0 2.354583 1.151022 -1.565297 14 1 0 3.375089 1.131256 -0.081664 15 1 0 0.143099 1.349718 -1.802076 16 6 0 -0.277451 0.704669 -1.026541 17 6 0 -0.276828 -0.703785 -1.027294 18 1 0 0.142276 -1.348060 -1.804324 19 6 0 -1.465822 -1.139668 -0.243495 20 8 0 -1.947310 -2.219861 0.058392 21 8 0 -2.154225 -0.000479 0.218451 22 6 0 -1.467104 1.139501 -0.243525 23 8 0 -1.950177 2.219207 0.057595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578095 0.8584844 0.6511890 ********************************************************************** 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 -- -1.55283 -1.45883 -1.44115 -1.36647 -1.22988 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83220 -0.81051 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64369 -0.62923 -0.60027 -0.58564 -0.57160 Alpha occ. eigenvalues -- -0.55237 -0.54619 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02870 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06914 0.09388 0.10660 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18342 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083477 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150510 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847269 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150242 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847236 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861300 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140013 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909921 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140033 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909864 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826723 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207145 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826687 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 3.678954 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265290 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258631 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678794 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265303 Mulliken charges: 1 1 C -0.083477 2 H 0.138768 3 C -0.150510 4 H 0.152731 5 C -0.150242 6 H 0.152764 7 C -0.083492 8 H 0.138700 9 C -0.140013 10 H 0.099377 11 H 0.090079 12 C -0.140033 13 H 0.090136 14 H 0.099370 15 H 0.173277 16 C -0.207145 17 C -0.206633 18 H 0.173313 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055291 3 C 0.002221 5 C 0.002521 7 C 0.055209 9 C 0.049444 12 C 0.049474 16 C -0.033868 17 C -0.033319 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8555 Y= 0.0002 Z= -1.9287 Tot= 6.1650 N-N= 4.686525646511D+02 E-N=-8.395075087855D+02 KE=-4.711774084832D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RAM1|ZDO|C10H10O3|JAS213|10-Feb-201 6|0||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity||Title Car d Required||0,1|C,1.3394643873,1.065638279,1.1881106285|H,2.3308860836 ,0.9650185312,0.7167904291|C,0.1875285638,0.9957025442,0.4077693345|H, 0.2540476736,0.8582278138,-0.6822145179|C,-1.0455272228,0.8964705623,1 .0575081712|H,-1.9599368137,0.6801043666,0.4844195098|C,-1.0559182694, 0.8725435303,2.4502914015|H,-1.982998525,0.6182917174,2.9898302272|C,- 0.0402351413,1.6502348872,3.2153416299|H,-0.4571355789,2.6838612072,3. 3764103983|H,0.1004170517,1.2020632024,4.2347666427|C,1.3030844481,1.7 6028857,2.5062974768|H,2.1199067945,1.3705133597,3.1701348347|H,1.5339 037161,2.8469752987,2.3218127591|H,2.1688881005,-0.7608235109,2.505897 9478|C,1.2005692776,-0.9235974793,2.0260354616|C,-0.0434557972,-1.0237 587388,2.6788089852|H,-0.2137866958,-0.9548383826,3.7561903914|C,-0.91 22517776,-1.8849955748,1.8293942376|O,-2.0554398482,-2.3037296842,1.91 63755659|O,-0.1894759537,-2.2814757127,0.6868331131|C,1.1013779829,-1. 7236139165,0.7739958015|O,1.8667424739,-1.9900170505,-0.1387159594||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0515044|RMSD=7.341e-009|RMSF=3. 244e-005|Dipole=0.5905997,1.8781399,1.4166167|PG=C01 [X(C10H10O3)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 14:26:09 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3394643873,1.065638279,1.1881106285 H,0,2.3308860836,0.9650185312,0.7167904291 C,0,0.1875285638,0.9957025442,0.4077693345 H,0,0.2540476736,0.8582278138,-0.6822145179 C,0,-1.0455272228,0.8964705623,1.0575081712 H,0,-1.9599368137,0.6801043666,0.4844195098 C,0,-1.0559182694,0.8725435303,2.4502914015 H,0,-1.982998525,0.6182917174,2.9898302272 C,0,-0.0402351413,1.6502348872,3.2153416299 H,0,-0.4571355789,2.6838612072,3.3764103983 H,0,0.1004170517,1.2020632024,4.2347666427 C,0,1.3030844481,1.76028857,2.5062974768 H,0,2.1199067945,1.3705133597,3.1701348347 H,0,1.5339037161,2.8469752987,2.3218127591 H,0,2.1688881005,-0.7608235109,2.5058979478 C,0,1.2005692776,-0.9235974793,2.0260354616 C,0,-0.0434557972,-1.0237587388,2.6788089852 H,0,-0.2137866958,-0.9548383826,3.7561903914 C,0,-0.9122517776,-1.8849955748,1.8293942376 O,0,-2.0554398482,-2.3037296842,1.9163755659 O,0,-0.1894759537,-2.2814757127,0.6868331131 C,0,1.1013779829,-1.7236139165,0.7739958015 O,0,1.8667424739,-1.9900170505,-0.1387159594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.163 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.393 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1618 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(13,15) 2.233 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(16,22) 1.4891 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4893 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.4089 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9729 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 116.2719 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 98.0155 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 119.9081 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 96.761 calculate D2E/DX2 analytically ! ! A6 A(12,1,16) 94.844 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7316 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.2152 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3288 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3308 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.2109 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7322 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.9724 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.9428 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 96.7342 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.2436 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0374 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 94.8346 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.4602 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.0735 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5648 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.438 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0752 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9481 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.5538 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.0882 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.4484 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9654 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0742 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4291 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 99.8744 calculate D2E/DX2 analytically ! ! A32 A(13,15,16) 104.675 calculate D2E/DX2 analytically ! ! A33 A(1,16,15) 88.6377 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 107.5576 calculate D2E/DX2 analytically ! ! A35 A(1,16,22) 99.9418 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 126.1339 calculate D2E/DX2 analytically ! ! A37 A(15,16,22) 120.5446 calculate D2E/DX2 analytically ! ! A38 A(17,16,22) 107.0161 calculate D2E/DX2 analytically ! ! A39 A(7,17,16) 107.5956 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 88.6189 calculate D2E/DX2 analytically ! ! A41 A(7,17,19) 100.0066 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 126.1598 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 106.9802 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 120.5158 calculate D2E/DX2 analytically ! ! A45 A(17,19,20) 134.7582 calculate D2E/DX2 analytically ! ! A46 A(17,19,21) 109.0255 calculate D2E/DX2 analytically ! ! A47 A(20,19,21) 116.2142 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 107.9637 calculate D2E/DX2 analytically ! ! A49 A(16,22,21) 109.0117 calculate D2E/DX2 analytically ! ! A50 A(16,22,23) 134.7661 calculate D2E/DX2 analytically ! ! A51 A(21,22,23) 116.2201 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.0902 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.1911 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 156.0129 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) -33.7058 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -104.4148 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 65.8664 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -169.7493 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) -45.9669 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) 69.54 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 32.3285 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) 156.1109 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -88.3822 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,9) -68.3355 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 55.4469 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) 170.9538 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 53.257 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -179.0713 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,22) -67.5357 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,15) 174.9082 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,17) -57.4201 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,22) 54.1155 calculate D2E/DX2 analytically ! ! D22 D(12,1,16,15) -64.1646 calculate D2E/DX2 analytically ! ! D23 D(12,1,16,17) 63.5071 calculate D2E/DX2 analytically ! ! D24 D(12,1,16,22) 175.0427 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -170.3247 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.015 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0029 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.3068 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.2383 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) 33.6481 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -65.9046 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.0309 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -156.0828 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 104.3646 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 88.6302 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -155.8534 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) -32.097 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -69.3077 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 46.2088 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 169.9652 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) -170.7361 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -55.2197 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) 68.5368 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,16) 57.6422 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) -174.6573 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,19) -53.8925 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) 179.2914 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -53.0081 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,19) 67.7567 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) -63.3141 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) 64.3864 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,19) -174.8488 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.1519 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) -124.0011 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) 119.6389 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -119.9656 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.1852 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.1747 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 123.6728 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.1764 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.5364 calculate D2E/DX2 analytically ! ! D62 D(1,12,13,15) -33.9669 calculate D2E/DX2 analytically ! ! D63 D(9,12,13,15) 91.8759 calculate D2E/DX2 analytically ! ! D64 D(14,12,13,15) -150.1152 calculate D2E/DX2 analytically ! ! D65 D(12,13,15,16) -19.8891 calculate D2E/DX2 analytically ! ! D66 D(13,15,16,17) -72.2069 calculate D2E/DX2 analytically ! ! D67 D(13,15,16,22) 139.4114 calculate D2E/DX2 analytically ! ! D68 D(1,16,17,7) -0.1218 calculate D2E/DX2 analytically ! ! D69 D(1,16,17,18) -101.6849 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,19) 106.5829 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,7) 101.4232 calculate D2E/DX2 analytically ! ! D72 D(15,16,17,18) -0.1399 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,19) -151.8722 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,7) -106.7527 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,18) 151.6842 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,19) -0.0481 calculate D2E/DX2 analytically ! ! D77 D(1,16,22,21) -111.5965 calculate D2E/DX2 analytically ! ! D78 D(1,16,22,23) 68.9838 calculate D2E/DX2 analytically ! ! D79 D(15,16,22,21) 154.079 calculate D2E/DX2 analytically ! ! D80 D(15,16,22,23) -25.3406 calculate D2E/DX2 analytically ! ! D81 D(17,16,22,21) 0.3615 calculate D2E/DX2 analytically ! ! D82 D(17,16,22,23) -179.0582 calculate D2E/DX2 analytically ! ! D83 D(7,17,19,20) -68.83 calculate D2E/DX2 analytically ! ! D84 D(7,17,19,21) 111.734 calculate D2E/DX2 analytically ! ! D85 D(16,17,19,20) 179.1558 calculate D2E/DX2 analytically ! ! D86 D(16,17,19,21) -0.2803 calculate D2E/DX2 analytically ! ! D87 D(18,17,19,20) 25.5052 calculate D2E/DX2 analytically ! ! D88 D(18,17,19,21) -153.9309 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,22) 0.5068 calculate D2E/DX2 analytically ! ! D90 D(20,19,21,22) -179.0468 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,16) -0.5368 calculate D2E/DX2 analytically ! ! D92 D(19,21,22,23) 179.0039 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339464 1.065638 1.188111 2 1 0 2.330886 0.965019 0.716790 3 6 0 0.187529 0.995703 0.407769 4 1 0 0.254048 0.858228 -0.682215 5 6 0 -1.045527 0.896471 1.057508 6 1 0 -1.959937 0.680104 0.484420 7 6 0 -1.055918 0.872544 2.450291 8 1 0 -1.982999 0.618292 2.989830 9 6 0 -0.040235 1.650235 3.215342 10 1 0 -0.457136 2.683861 3.376410 11 1 0 0.100417 1.202063 4.234767 12 6 0 1.303084 1.760289 2.506297 13 1 0 2.119907 1.370513 3.170135 14 1 0 1.533904 2.846975 2.321813 15 1 0 2.168888 -0.760824 2.505898 16 6 0 1.200569 -0.923597 2.026035 17 6 0 -0.043456 -1.023759 2.678809 18 1 0 -0.213787 -0.954838 3.756190 19 6 0 -0.912252 -1.884996 1.829394 20 8 0 -2.055440 -2.303730 1.916376 21 8 0 -0.189476 -2.281476 0.686833 22 6 0 1.101378 -1.723614 0.773996 23 8 0 1.866742 -1.990017 -0.138716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102354 0.000000 3 C 1.393119 2.165737 0.000000 4 H 2.172387 2.506367 1.100631 0.000000 5 C 2.394548 3.394253 1.397295 2.171864 0.000000 6 H 3.395566 4.306545 2.171885 2.508882 1.100632 7 C 2.714451 3.805788 2.394415 3.395410 1.393027 8 H 3.805926 4.888408 3.394211 4.306490 2.165665 9 C 2.520910 3.512050 2.891842 3.988085 2.497002 10 H 3.261146 4.219131 3.475385 4.506790 2.986349 11 H 3.291802 4.172210 3.833547 4.931382 3.391393 12 C 1.490463 2.211598 2.496573 3.475745 2.891565 13 H 2.151850 2.495563 3.391936 4.310970 3.835085 14 H 2.120436 2.598661 2.983873 3.823261 3.472233 15 H 2.400098 2.491120 3.378360 4.056107 3.895757 16 C 2.162977 2.560978 2.707166 3.377192 3.048876 17 C 2.915515 3.666368 3.047819 3.863530 2.705558 18 H 3.618003 4.404448 3.895842 4.817210 3.376688 19 C 3.766658 4.458521 3.395432 3.897911 2.889658 20 O 4.838221 5.600319 4.265332 4.699402 3.463937 21 O 3.713773 4.110091 3.310575 3.453801 3.312034 22 C 2.829859 2.956976 2.892045 3.082925 3.399180 23 O 3.372762 3.111198 3.468851 3.317932 4.271309 6 7 8 9 10 6 H 0.000000 7 C 2.172311 0.000000 8 H 2.506279 1.102372 0.000000 9 C 3.476254 1.490543 2.211355 0.000000 10 H 3.825842 2.120639 2.596975 1.126114 0.000000 11 H 4.310754 2.151754 2.496252 1.122439 1.800935 12 C 3.987743 2.521135 3.512307 1.522945 2.169898 13 H 4.933037 3.294239 4.175186 2.178647 2.899755 14 H 4.503139 3.259151 4.216857 2.169907 2.258986 15 H 4.817660 3.615295 4.401626 3.346153 4.418104 16 C 3.864872 2.915107 3.666255 3.094941 4.193478 17 C 3.375114 2.161773 2.560252 2.727292 3.795290 18 H 4.052970 2.398725 2.488404 2.666279 3.666550 19 C 3.079990 2.830225 2.959655 3.896039 4.845084 20 O 3.311025 3.372361 3.113802 4.624089 5.437126 21 O 3.456365 3.715958 4.114507 4.676962 5.653321 22 C 3.902994 3.768810 4.461818 4.318137 5.350454 23 O 4.707581 4.841400 5.604604 5.304498 6.292985 11 12 13 14 15 11 H 0.000000 12 C 2.178447 0.000000 13 H 2.289139 1.122410 0.000000 14 H 2.901726 1.126144 1.800830 0.000000 15 H 3.334739 2.665637 2.232982 3.667875 0.000000 16 C 3.256879 2.728444 2.723433 3.796816 1.092888 17 C 2.719556 3.097394 3.264058 4.195008 2.234614 18 H 2.231588 3.351872 3.346169 4.423307 2.697779 19 C 4.042431 4.319029 4.646494 5.349551 3.348857 20 O 4.723689 5.305086 5.701359 6.291067 4.535752 21 O 4.980654 4.676970 4.983679 5.651921 3.344138 22 C 4.640953 3.896040 4.043823 4.844905 2.250784 23 O 5.695317 4.623700 4.722896 5.437047 2.931926 16 17 18 19 20 16 C 0.000000 17 C 1.408454 0.000000 18 H 2.234908 1.092938 0.000000 19 C 2.329585 1.489309 2.250686 0.000000 20 O 3.538133 2.503540 2.931913 1.220567 0.000000 21 O 2.359983 2.360327 3.343877 1.408917 2.234746 22 C 1.489117 2.329969 3.348755 2.279170 3.406914 23 O 2.503435 3.538497 4.535470 3.406948 4.439069 21 22 23 21 O 0.000000 22 C 1.408940 0.000000 23 O 2.234841 1.220572 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 1.301539 1.357152 0.299930 2 1 0 1.149769 2.444106 0.196576 3 6 0 0.844044 0.695577 1.437382 4 1 0 0.345662 1.249073 2.247719 5 6 0 0.845646 -0.701714 1.434431 6 1 0 0.348589 -1.259802 2.242429 7 6 0 1.304341 -1.357291 0.294105 8 1 0 1.155751 -2.444288 0.186483 9 6 0 2.401836 -0.758535 -0.517508 10 1 0 3.376876 -1.127706 -0.091900 11 1 0 2.351851 -1.138104 -1.572637 12 6 0 2.401490 0.764402 -0.512620 13 1 0 2.354583 1.151022 -1.565297 14 1 0 3.375089 1.131256 -0.081664 15 1 0 0.143099 1.349718 -1.802076 16 6 0 -0.277451 0.704669 -1.026541 17 6 0 -0.276828 -0.703785 -1.027294 18 1 0 0.142276 -1.348060 -1.804324 19 6 0 -1.465822 -1.139668 -0.243495 20 8 0 -1.947310 -2.219861 0.058392 21 8 0 -2.154225 -0.000479 0.218451 22 6 0 -1.467104 1.139501 -0.243525 23 8 0 -1.950177 2.219207 0.057595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578095 0.8584844 0.6511890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6525646511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\QST2\Endo_QST2.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) = -0.515043589152E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.37D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.98D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.45D-09 Max=1.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55283 -1.45883 -1.44115 -1.36647 -1.22988 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83220 -0.81051 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64369 -0.62923 -0.60027 -0.58564 -0.57160 Alpha occ. eigenvalues -- -0.55237 -0.54619 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02870 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06914 0.09388 0.10660 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18342 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083477 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150510 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847269 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150242 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847236 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861300 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140013 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909921 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140033 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909864 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826723 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207145 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826687 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 3.678954 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265290 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258631 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678794 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265303 Mulliken charges: 1 1 C -0.083477 2 H 0.138768 3 C -0.150510 4 H 0.152731 5 C -0.150242 6 H 0.152764 7 C -0.083492 8 H 0.138700 9 C -0.140013 10 H 0.099377 11 H 0.090079 12 C -0.140033 13 H 0.090136 14 H 0.099370 15 H 0.173277 16 C -0.207145 17 C -0.206633 18 H 0.173313 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055291 3 C 0.002221 5 C 0.002521 7 C 0.055209 9 C 0.049444 12 C 0.049474 16 C -0.033868 17 C -0.033319 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 APT charges: 1 1 C -0.066048 2 H 0.098162 3 C -0.189349 4 H 0.147455 5 C -0.188745 6 H 0.147494 7 C -0.067131 8 H 0.098235 9 C -0.041811 10 H 0.050508 11 H 0.036033 12 C -0.041962 13 H 0.036163 14 H 0.050481 15 H 0.116958 16 C -0.151682 17 C -0.149722 18 H 0.116817 19 C 1.114229 20 O -0.710718 21 O -0.809602 22 C 1.115407 23 O -0.711173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032114 3 C -0.041894 5 C -0.041251 7 C 0.031104 9 C 0.044730 12 C 0.044682 16 C -0.034724 17 C -0.032905 19 C 1.114229 20 O -0.710718 21 O -0.809602 22 C 1.115407 23 O -0.711173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8555 Y= 0.0002 Z= -1.9287 Tot= 6.1650 N-N= 4.686525646511D+02 E-N=-8.395075087884D+02 KE=-4.711774084940D+01 Exact polarizability: 98.560 -0.051 121.584 0.831 -0.002 82.634 Approx polarizability: 66.305 -0.072 116.023 0.791 -0.012 72.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.1782 -3.1224 -2.7419 -0.5038 -0.0104 0.2801 Low frequencies --- 1.2143 62.4067 111.7860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5023245 23.5959044 8.9808229 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.1782 62.4066 111.7860 Red. masses -- 6.7052 4.3320 6.8037 Frc consts -- 2.5676 0.0099 0.0501 IR Inten -- 71.5249 1.5362 3.4323 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 5 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 6 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.37 0.00 0.17 7 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.11 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.12 0.11 0.04 0.00 -0.07 10 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 11 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 14 1 0.05 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 15 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 0.00 0.18 16 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.20 0.01 -0.15 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 23 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.21 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6088 166.3320 188.0576 Red. masses -- 7.1884 15.5218 2.2224 Frc consts -- 0.0547 0.2530 0.0463 IR Inten -- 0.2335 0.9942 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 -0.02 2 1 -0.23 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 3 6 -0.07 0.08 -0.03 0.05 0.00 0.01 -0.02 -0.08 0.00 4 1 -0.14 0.07 -0.07 0.07 0.00 0.03 0.00 -0.09 0.02 5 6 0.08 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 6 1 0.16 0.07 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 7 6 0.12 0.07 0.06 0.02 0.00 0.01 0.09 -0.05 0.03 8 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 9 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 10 1 0.07 0.16 -0.12 0.01 0.00 -0.04 0.11 0.24 0.37 11 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 12 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 13 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 14 1 -0.07 0.16 0.11 0.01 0.00 -0.04 -0.11 0.24 -0.37 15 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 16 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 17 6 -0.02 -0.18 0.06 0.00 0.00 0.02 0.01 0.02 0.00 18 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 19 6 -0.12 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 20 8 -0.32 -0.02 -0.16 0.21 -0.01 0.36 -0.01 0.04 -0.01 21 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 22 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 23 8 0.31 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7180 241.5198 340.3745 Red. masses -- 4.0720 3.2266 3.0416 Frc consts -- 0.1179 0.1109 0.2076 IR Inten -- 4.6856 0.6138 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 1 0.13 0.00 -0.12 0.16 0.08 0.20 -0.21 -0.06 -0.15 3 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 4 1 -0.25 0.00 -0.27 0.23 0.00 0.17 0.31 0.00 0.15 5 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.15 7 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 8 1 0.14 -0.01 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 1 0.15 -0.01 0.21 -0.08 0.13 0.35 -0.03 0.00 0.34 11 1 0.36 0.00 0.06 0.29 -0.01 0.08 0.28 -0.01 0.11 12 6 0.22 0.00 0.07 -0.01 0.07 -0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 14 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 15 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 16 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 18 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 19 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 20 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 21 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 22 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2894 447.6016 492.4344 Red. masses -- 10.8577 7.7074 2.1129 Frc consts -- 0.9845 0.9098 0.3019 IR Inten -- 18.4960 0.2211 0.3105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 2 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 3 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 4 1 0.07 0.00 -0.01 -0.11 -0.06 -0.02 0.53 0.06 0.26 5 6 0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 6 1 0.07 0.00 -0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 7 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 8 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 9 6 0.05 0.00 0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 10 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 11 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 12 6 0.05 0.00 0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 13 1 0.17 0.01 0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 14 1 -0.01 0.00 0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 15 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 16 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 17 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 18 1 -0.20 -0.01 0.11 0.08 -0.18 0.37 0.03 -0.05 0.07 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 0.01 0.02 20 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 21 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 22 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 23 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6279 583.1987 600.5884 Red. masses -- 6.4136 5.5382 5.4334 Frc consts -- 1.1415 1.1098 1.1547 IR Inten -- 11.8527 0.8225 0.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 1 0.03 0.02 -0.01 0.06 0.06 -0.06 -0.07 0.30 0.00 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 4 1 0.05 0.02 0.12 -0.09 0.03 0.26 0.15 -0.19 -0.01 5 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.18 6 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 0.00 7 6 0.04 0.02 -0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 8 1 -0.03 0.02 0.02 -0.06 0.06 0.06 -0.07 -0.30 -0.01 9 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 11 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 0.10 0.03 0.08 12 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 13 1 -0.04 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 14 1 -0.08 -0.10 0.12 -0.19 -0.14 0.09 -0.16 -0.13 0.28 15 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 0.00 0.06 16 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 17 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 18 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 20 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 22 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 23 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8189 698.3590 732.2623 Red. masses -- 7.2705 12.1331 5.8978 Frc consts -- 1.9681 3.4864 1.8632 IR Inten -- 6.6288 1.3979 5.9293 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 2 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 3 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 5 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 6 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.00 0.01 7 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 8 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 9 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 11 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 12 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 14 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 15 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.21 16 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 17 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 18 1 0.31 0.09 0.14 -0.01 -0.25 0.13 -0.41 0.19 -0.20 19 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 20 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 21 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 22 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3519 800.3156 801.8256 Red. masses -- 6.3617 1.2580 1.1392 Frc consts -- 2.2417 0.4747 0.4315 IR Inten -- 2.3068 0.7667 62.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 4 1 0.04 -0.03 0.00 0.11 -0.02 0.06 0.41 0.06 0.22 5 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 6 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 0.41 -0.06 0.22 7 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 8 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 11 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.07 0.01 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.07 0.01 14 1 -0.04 -0.01 0.06 0.12 0.24 -0.34 -0.03 -0.07 0.11 15 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 16 6 0.01 0.27 -0.23 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6825 895.8077 973.9825 Red. masses -- 1.5253 1.1395 1.5939 Frc consts -- 0.6954 0.5387 0.8909 IR Inten -- 1.6673 15.7725 0.1955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 2 1 0.45 0.18 0.37 -0.20 -0.06 -0.18 -0.31 0.01 -0.14 3 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 4 1 0.17 -0.01 0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 5 6 0.01 -0.05 0.08 -0.05 -0.01 -0.03 -0.10 -0.04 0.03 6 1 -0.18 -0.01 -0.01 0.35 -0.05 0.18 0.21 -0.05 0.21 7 6 0.02 0.08 0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 8 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 0.32 0.01 0.15 9 6 0.07 -0.02 0.01 0.02 0.00 0.01 0.07 -0.03 0.01 10 1 0.15 -0.02 -0.20 0.01 -0.11 -0.09 0.12 -0.03 -0.15 11 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 12 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 13 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 14 1 -0.15 -0.02 0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 15 1 0.01 -0.06 0.00 0.35 0.09 0.31 0.30 0.16 0.31 16 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 17 6 0.01 -0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 18 1 -0.02 -0.05 -0.01 0.35 -0.09 0.30 -0.30 0.15 -0.31 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 22 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7313 982.8736 995.1381 Red. masses -- 1.3123 1.4259 1.9018 Frc consts -- 0.7437 0.8116 1.1096 IR Inten -- 1.7871 6.1613 0.0627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 2 1 0.38 0.05 0.23 -0.20 -0.03 -0.15 -0.26 0.06 -0.14 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.06 0.04 -0.06 -0.08 4 1 -0.18 0.00 -0.14 0.49 0.03 0.27 0.10 -0.08 -0.02 5 6 0.06 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 6 1 -0.20 0.01 -0.15 -0.48 0.03 -0.26 -0.10 -0.08 0.02 7 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 8 1 0.38 -0.05 0.23 0.19 -0.03 0.14 0.27 0.06 0.14 9 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 10 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 11 1 -0.05 0.18 -0.03 0.02 -0.03 0.01 0.24 -0.06 -0.08 12 6 -0.01 -0.03 0.03 0.02 0.00 0.00 0.00 -0.04 0.08 13 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.25 -0.06 0.07 14 1 -0.07 0.16 -0.01 0.05 -0.02 -0.06 0.11 -0.13 -0.14 15 1 0.25 0.19 0.27 0.21 0.11 0.21 -0.33 -0.15 -0.31 16 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 17 6 -0.01 0.00 -0.02 0.03 0.00 0.02 -0.06 0.01 -0.04 18 1 0.24 -0.18 0.26 -0.22 0.12 -0.22 0.34 -0.15 0.31 19 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7833 1060.4022 1071.3175 Red. masses -- 2.1769 1.6512 1.9850 Frc consts -- 1.4378 1.0939 1.3423 IR Inten -- 1.7726 2.2904 7.0762 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 2 1 0.25 -0.09 -0.45 -0.22 -0.01 -0.07 -0.04 -0.03 -0.05 3 6 0.01 0.02 -0.02 -0.05 -0.01 0.04 -0.02 0.00 0.00 4 1 0.08 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 5 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 6 1 0.09 -0.16 -0.08 0.03 -0.20 -0.17 -0.03 0.02 -0.02 7 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 8 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.02 0.00 0.04 10 1 -0.07 0.17 0.08 0.11 -0.08 -0.20 0.09 0.01 -0.15 11 1 -0.09 0.17 0.05 -0.40 -0.13 0.16 -0.11 0.05 0.02 12 6 -0.10 -0.14 0.07 -0.01 0.00 -0.12 -0.03 0.00 -0.04 13 1 -0.07 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 14 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 15 1 -0.04 -0.20 -0.11 -0.06 -0.18 -0.22 -0.56 0.30 0.08 16 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 17 6 -0.03 0.02 0.05 -0.04 0.02 -0.01 0.06 -0.03 -0.09 18 1 -0.05 0.19 -0.11 0.06 -0.19 0.23 0.56 0.30 -0.08 19 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 20 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 21 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 22 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0937 1099.5598 1099.7123 Red. masses -- 1.5849 2.3629 1.7797 Frc consts -- 1.1178 1.6832 1.2681 IR Inten -- 5.2024 7.7917 13.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 2 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 -0.04 -0.11 -0.16 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 4 1 0.02 0.03 -0.01 -0.01 0.01 0.00 0.14 0.34 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 1 0.03 -0.03 -0.01 0.00 -0.02 -0.01 -0.14 0.34 0.19 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 8 1 -0.03 0.03 -0.16 0.03 0.00 -0.06 0.05 -0.11 0.16 9 6 -0.03 0.03 0.02 -0.01 0.02 0.01 0.10 0.01 -0.01 10 1 0.05 0.19 -0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 11 1 -0.06 -0.05 0.05 0.00 0.03 0.00 0.08 0.25 -0.10 12 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 13 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 -0.08 0.25 0.10 14 1 0.05 -0.19 -0.01 0.01 -0.03 -0.04 -0.23 0.18 0.22 15 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 -0.01 -0.12 -0.14 16 6 0.10 0.03 -0.06 0.13 -0.01 -0.10 0.04 0.02 0.01 17 6 0.10 -0.02 -0.06 0.13 0.01 -0.10 -0.04 0.02 -0.01 18 1 -0.27 -0.55 0.16 0.42 0.42 -0.28 0.02 -0.12 0.14 19 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 20 8 -0.02 -0.05 0.02 -0.04 -0.07 0.02 0.00 0.02 0.00 21 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 22 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 23 8 -0.02 0.05 0.02 -0.04 0.07 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4106 1170.7193 1181.9977 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6808 1.5683 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.06 -0.34 3 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 4 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 5 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 6 1 0.03 0.01 -0.05 0.01 -0.06 -0.03 -0.13 0.38 0.25 7 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 8 1 -0.05 0.03 0.19 -0.10 0.00 0.13 0.28 -0.05 -0.34 9 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 11 1 -0.26 -0.35 0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 12 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.26 0.36 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 0.22 -0.37 -0.16 -0.16 0.50 0.07 0.12 -0.14 -0.11 15 1 0.12 -0.06 0.03 -0.03 -0.01 -0.01 0.06 0.00 0.04 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5068 1204.1158 1209.0403 Red. masses -- 1.4139 1.1440 3.1097 Frc consts -- 1.2026 0.9773 2.6782 IR Inten -- 1.1246 31.5560 235.5495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 2 1 0.14 0.10 -0.16 -0.33 -0.01 0.46 0.18 0.00 -0.31 3 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 5 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 6 1 0.04 -0.56 -0.24 -0.06 0.29 0.15 0.02 -0.14 -0.07 7 6 -0.03 -0.08 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 8 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 9 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 1 0.13 0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.00 11 1 0.02 -0.07 0.01 -0.05 -0.21 0.06 0.02 0.13 -0.04 12 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 13 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 14 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 15 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 16 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 -0.02 17 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 18 1 0.07 0.00 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 19 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 0.00 22 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.3998 1306.6195 1335.6666 Red. masses -- 1.1164 2.8487 1.3216 Frc consts -- 1.0120 2.8654 1.3891 IR Inten -- 2.7019 11.0163 0.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 2 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 3 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 4 1 -0.02 -0.04 0.03 0.01 0.08 -0.04 0.07 0.39 -0.22 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 6 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 7 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 8 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 11 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 14 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 15 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 16 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 18 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4390 1391.5853 1403.8691 Red. masses -- 1.1200 7.7016 1.4271 Frc consts -- 1.2776 8.7872 1.6572 IR Inten -- 4.0990 206.0370 10.6476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 -0.04 0.00 2 1 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.10 -0.04 -0.09 3 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 4 1 0.01 0.04 -0.02 0.00 0.00 -0.02 0.01 -0.04 0.00 5 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.02 -0.02 6 1 -0.01 0.04 0.03 0.00 0.02 -0.01 0.01 0.04 0.00 7 6 0.01 0.02 -0.01 0.00 0.01 0.01 0.02 0.04 0.00 8 1 0.02 0.01 -0.01 0.03 0.01 -0.02 0.10 0.04 -0.09 9 6 0.03 -0.05 -0.02 -0.01 -0.02 0.01 -0.08 -0.08 0.05 10 1 -0.07 0.25 0.42 0.01 -0.02 -0.05 0.11 -0.17 -0.42 11 1 -0.44 0.24 -0.08 0.05 0.00 0.00 0.48 -0.12 0.03 12 6 -0.03 -0.05 0.02 -0.03 -0.01 0.02 -0.08 0.08 0.05 13 1 0.43 0.24 0.09 0.25 0.11 0.04 0.48 0.12 0.03 14 1 0.07 0.25 -0.41 0.04 0.14 -0.23 0.11 0.17 -0.41 15 1 -0.04 0.02 0.00 0.21 -0.23 -0.18 -0.04 0.02 0.00 16 6 0.00 0.00 0.00 0.11 -0.02 -0.08 0.00 0.00 0.01 17 6 -0.01 0.00 0.00 0.11 0.02 -0.08 0.00 0.00 0.01 18 1 0.02 0.01 0.01 0.23 0.24 -0.18 -0.04 -0.02 0.00 19 6 0.01 -0.01 -0.01 -0.33 0.21 0.23 0.02 -0.01 -0.01 20 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 21 8 -0.01 0.00 0.01 0.27 0.00 -0.18 -0.01 0.00 0.01 22 6 0.01 0.01 -0.01 -0.33 -0.21 0.23 0.02 0.01 -0.01 23 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2803 1441.4360 1480.0811 Red. masses -- 2.1161 2.3171 5.6614 Frc consts -- 2.4726 2.8365 7.3071 IR Inten -- 1.4860 3.1201 98.2153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 2 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.07 4 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 5 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 6 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 7 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 8 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 10 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 -0.13 -0.16 0.09 11 1 0.20 -0.38 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.04 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 13 1 0.20 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 14 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 -0.13 0.16 0.09 15 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 18 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9201 1672.3980 1695.3223 Red. masses -- 4.5393 9.5414 8.4352 Frc consts -- 6.3834 15.7232 14.2840 IR Inten -- 2.8041 13.5137 18.2227 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.23 -0.13 -0.13 0.17 -0.21 -0.13 0.34 2 1 -0.19 0.05 0.34 -0.04 -0.10 0.11 0.11 -0.14 -0.09 3 6 -0.05 0.24 0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 4 1 -0.13 -0.15 0.32 0.02 0.02 0.06 0.04 -0.30 0.00 5 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 6 1 -0.13 0.15 0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 7 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 0.21 -0.13 -0.34 8 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 9 6 -0.06 -0.03 0.06 0.02 -0.01 -0.01 -0.07 -0.01 0.06 10 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 11 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 12 6 -0.06 0.03 0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 13 1 -0.10 0.13 0.07 0.10 -0.09 -0.03 0.14 -0.05 -0.04 14 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 15 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 16 6 0.01 -0.06 0.00 0.01 0.33 0.03 0.02 0.00 0.00 17 6 0.01 0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 -0.01 18 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3639 2175.7996 2985.5058 Red. masses -- 13.1578 12.8773 1.0862 Frc consts -- 34.1671 35.9181 5.7040 IR Inten -- 616.7185 199.7203 0.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 15 1 0.00 -0.02 -0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 16 6 -0.04 0.04 0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 17 6 0.03 0.04 -0.03 -0.06 0.01 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 0.03 -0.02 0.07 0.03 0.00 0.00 0.00 19 6 -0.27 -0.49 0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 8 0.15 0.34 -0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.27 -0.49 -0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 23 8 -0.15 0.34 0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0187 3078.4044 3079.3051 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8245 5.8570 5.8772 IR Inten -- 11.2940 6.3121 2.0501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.02 10 1 0.51 -0.20 0.21 -0.36 0.13 -0.18 0.34 -0.12 0.16 11 1 0.00 0.14 0.36 0.04 0.20 0.59 -0.04 -0.17 -0.49 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 13 1 0.00 -0.14 0.36 0.03 -0.18 0.51 0.04 -0.20 0.57 14 1 0.51 0.20 0.21 -0.31 -0.11 -0.16 -0.38 -0.13 -0.19 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4834 3165.4531 3179.5094 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4201 IR Inten -- 49.6147 10.5820 46.0758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 -0.01 0.00 2 1 -0.09 0.65 -0.07 -0.10 0.69 -0.07 -0.02 0.16 -0.02 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 4 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 -0.31 0.34 0.51 5 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 6 1 -0.07 -0.09 0.12 0.08 0.09 -0.13 0.31 0.35 -0.51 7 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 8 1 0.10 0.70 0.07 -0.09 -0.64 -0.07 0.02 0.16 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8768 3220.2971 3227.1238 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6024 6.6725 IR Inten -- 73.8733 52.8683 86.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.03 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.34 0.50 0.00 0.00 0.01 0.01 -0.01 -0.02 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 -0.35 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.02 -0.27 -0.40 0.48 -0.28 -0.43 0.51 16 6 0.00 0.00 0.00 0.02 0.03 -0.04 0.02 0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 -0.01 0.02 0.02 0.28 -0.43 -0.51 -0.26 0.40 0.48 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.828692102.241192771.45519 X 0.99984 0.00012 -0.01765 Y -0.00012 1.00000 0.00003 Z 0.01765 -0.00003 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04120 0.03125 Rotational constants (GHZ): 1.25781 0.85848 0.65119 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.8 (Joules/Mol) 116.08910 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.79 160.83 163.46 239.31 270.57 (Kelvin) 319.00 347.49 489.72 564.42 644.00 708.50 790.79 839.09 864.11 975.23 1004.78 1053.56 1112.68 1151.47 1153.65 1265.67 1288.87 1401.34 1411.05 1414.13 1431.78 1523.35 1525.68 1541.39 1574.15 1582.02 1582.24 1676.76 1684.40 1700.63 1728.70 1732.45 1739.54 1784.66 1879.93 1921.72 2001.97 2002.18 2019.85 2026.20 2073.90 2129.50 2222.79 2406.20 2439.19 3020.51 3130.49 4295.47 4327.86 4429.13 4430.43 4552.98 4554.38 4574.60 4589.52 4633.28 4643.11 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.503 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.477 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339646D-68 -68.468973 -157.655637 Total V=0 0.421531D+17 16.624829 38.280085 Vib (Bot) 0.351374D-82 -82.454230 -189.857882 Vib (Bot) 1 0.330805D+01 0.519572 1.196358 Vib (Bot) 2 0.183148D+01 0.262802 0.605123 Vib (Bot) 3 0.180138D+01 0.255605 0.588551 Vib (Bot) 4 0.121302D+01 0.083869 0.193117 Vib (Bot) 5 0.106500D+01 0.027349 0.062973 Vib (Bot) 6 0.891497D+00 -0.049880 -0.114854 Vib (Bot) 7 0.811299D+00 -0.090819 -0.209119 Vib (Bot) 8 0.545402D+00 -0.263283 -0.606231 Vib (Bot) 9 0.456899D+00 -0.340180 -0.783294 Vib (Bot) 10 0.383870D+00 -0.415816 -0.957452 Vib (Bot) 11 0.335991D+00 -0.473673 -1.090672 Vib (Bot) 12 0.285627D+00 -0.544201 -1.253068 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345347 Vib (Bot) 14 0.248472D+00 -0.604723 -1.392425 Vib (V=0) 0.436086D+03 2.639572 6.077839 Vib (V=0) 1 0.384562D+01 0.584966 1.346935 Vib (V=0) 2 0.239850D+01 0.379940 0.874844 Vib (V=0) 3 0.236948D+01 0.374653 0.862671 Vib (V=0) 4 0.181203D+01 0.258166 0.594449 Vib (V=0) 5 0.167653D+01 0.224411 0.516726 Vib (V=0) 6 0.152214D+01 0.182454 0.420116 Vib (V=0) 7 0.145300D+01 0.162265 0.373629 Vib (V=0) 8 0.123991D+01 0.093389 0.215037 Vib (V=0) 9 0.117732D+01 0.070893 0.163237 Vib (V=0) 10 0.113036D+01 0.053217 0.122538 Vib (V=0) 11 0.110240D+01 0.042341 0.097493 Vib (V=0) 12 0.107583D+01 0.031745 0.073095 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103500D+07 6.014942 13.849915 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079686 -0.000002272 -0.000093544 2 1 0.000003096 0.000012220 0.000001572 3 6 0.000054691 -0.000010734 0.000051104 4 1 -0.000001465 -0.000004095 0.000005475 5 6 0.000071444 0.000028928 -0.000031282 6 1 -0.000000038 0.000011925 -0.000002113 7 6 -0.000016069 0.000024533 0.000038591 8 1 -0.000014488 0.000003042 -0.000007711 9 6 -0.000008868 0.000022944 0.000010499 10 1 0.000000293 0.000000183 -0.000000773 11 1 0.000005960 0.000006598 0.000002258 12 6 0.000014955 0.000015126 -0.000002150 13 1 -0.000022630 -0.000023557 0.000019200 14 1 0.000001220 0.000000362 -0.000000950 15 1 0.000026210 -0.000012371 -0.000022330 16 6 0.000019789 0.000102172 0.000059038 17 6 -0.000007136 -0.000095260 -0.000073606 18 1 0.000008343 -0.000010575 -0.000004527 19 6 -0.000048149 -0.000036206 0.000050827 20 8 -0.000018323 -0.000017942 0.000015110 21 8 -0.000016003 -0.000017874 -0.000019817 22 6 0.000025098 -0.000000761 0.000009008 23 8 0.000001759 0.000003615 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102172 RMS 0.000032445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093008 RMS 0.000016435 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 --- -0.06408 0.00107 0.00312 0.00794 0.00816 Eigenvalues --- 0.01013 0.01077 0.01143 0.01374 0.01633 Eigenvalues --- 0.01860 0.02142 0.02297 0.02369 0.02551 Eigenvalues --- 0.03254 0.03354 0.03446 0.03583 0.03624 Eigenvalues --- 0.03787 0.03850 0.04191 0.04482 0.04892 Eigenvalues --- 0.05018 0.05636 0.05814 0.06425 0.07838 Eigenvalues --- 0.08511 0.08684 0.11029 0.11103 0.11525 Eigenvalues --- 0.12520 0.14155 0.15994 0.16612 0.24115 Eigenvalues --- 0.29196 0.29763 0.30956 0.31697 0.32908 Eigenvalues --- 0.33857 0.34756 0.35175 0.35405 0.35781 Eigenvalues --- 0.36192 0.37259 0.37628 0.38912 0.39562 Eigenvalues --- 0.40084 0.42471 0.49491 0.53544 0.60477 Eigenvalues --- 0.67124 1.17464 1.18337 Eigenvectors required to have negative eigenvalues: R11 R4 R19 D75 D73 1 0.57413 0.54063 -0.14181 0.12943 -0.12867 R6 R8 R2 D30 D4 1 0.12561 -0.12481 -0.12413 -0.11653 0.11595 Angle between quadratic step and forces= 77.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175631 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R2 2.63261 -0.00009 0.00000 -0.00013 -0.00013 2.63249 R3 2.81657 0.00002 0.00000 0.00013 0.00013 2.81669 R4 4.08743 0.00002 0.00000 -0.00111 -0.00112 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64051 -0.00003 0.00000 -0.00010 -0.00010 2.64040 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63244 0.00003 0.00000 0.00005 0.00005 2.63249 R9 2.08318 0.00001 0.00000 -0.00001 -0.00001 2.08317 R10 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R11 4.08516 0.00007 0.00000 0.00116 0.00116 4.08632 R12 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R13 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R14 2.87795 0.00000 0.00000 0.00004 0.00004 2.87799 R15 2.12105 0.00000 0.00000 0.00004 0.00004 2.12109 R16 2.12810 0.00000 0.00000 -0.00005 -0.00005 2.12805 R17 4.21972 -0.00001 0.00000 -0.00198 -0.00198 4.21774 R18 2.06526 0.00001 0.00000 0.00008 0.00008 2.06534 R19 2.66159 0.00003 0.00000 0.00007 0.00006 2.66166 R20 2.81402 0.00001 0.00000 0.00021 0.00021 2.81424 R21 2.06535 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R22 2.81439 0.00002 0.00000 -0.00015 -0.00015 2.81424 R23 2.30654 0.00002 0.00000 0.00000 0.00000 2.30654 R24 2.66247 0.00002 0.00000 0.00008 0.00008 2.66255 R25 2.66251 0.00005 0.00000 0.00004 0.00004 2.66255 R26 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.02933 0.00000 0.00000 -0.00026 -0.00026 2.02907 A3 1.71069 0.00000 0.00000 0.00040 0.00040 1.71110 A4 2.09279 0.00000 0.00000 0.00023 0.00023 2.09303 A5 1.68880 0.00001 0.00000 -0.00019 -0.00019 1.68861 A6 1.65534 -0.00001 0.00000 -0.00014 -0.00014 1.65520 A7 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A8 2.06325 0.00001 0.00000 0.00002 0.00002 2.06326 A9 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A10 2.10017 -0.00001 0.00000 -0.00004 -0.00004 2.10013 A11 2.06317 0.00002 0.00000 0.00010 0.00010 2.06326 A12 2.10717 -0.00001 0.00000 -0.00001 -0.00001 2.10716 A13 2.09391 0.00002 0.00000 0.00000 0.00000 2.09392 A14 2.09340 -0.00002 0.00000 -0.00037 -0.00037 2.09303 A15 1.68833 -0.00001 0.00000 0.00028 0.00028 1.68861 A16 2.02883 0.00000 0.00000 0.00024 0.00024 2.02907 A17 1.71108 -0.00001 0.00000 0.00002 0.00002 1.71109 A18 1.65518 0.00002 0.00000 0.00002 0.00002 1.65520 A19 1.87553 0.00001 0.00000 -0.00007 -0.00007 1.87546 A20 1.92114 0.00001 0.00000 0.00016 0.00016 1.92130 A21 1.98208 -0.00001 0.00000 -0.00008 -0.00009 1.98199 A22 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.90372 0.00000 0.00000 0.00005 0.00005 1.90377 A24 1.91896 0.00001 0.00000 -0.00006 -0.00006 1.91890 A25 1.98189 0.00001 0.00000 0.00011 0.00011 1.98199 A26 1.92140 0.00000 0.00000 -0.00010 -0.00010 1.92130 A27 1.87533 0.00000 0.00000 0.00013 0.00013 1.87546 A28 1.91926 -0.00001 0.00000 -0.00036 -0.00036 1.91890 A29 1.90370 0.00000 0.00000 0.00007 0.00007 1.90377 A30 1.85754 0.00000 0.00000 0.00017 0.00017 1.85771 A31 1.74314 0.00000 0.00000 0.00115 0.00115 1.74428 A32 1.82692 0.00001 0.00000 -0.00140 -0.00140 1.82552 A33 1.54702 -0.00001 0.00000 -0.00031 -0.00031 1.54671 A34 1.87723 0.00003 0.00000 0.00034 0.00034 1.87757 A35 1.74431 0.00000 0.00000 0.00141 0.00141 1.74572 A36 2.20145 0.00002 0.00000 0.00025 0.00025 2.20170 A37 2.10390 0.00000 0.00000 -0.00061 -0.00061 2.10329 A38 1.86778 -0.00002 0.00000 -0.00031 -0.00031 1.86748 A39 1.87790 -0.00004 0.00000 -0.00032 -0.00033 1.87757 A40 1.54669 0.00001 0.00000 0.00002 0.00002 1.54671 A41 1.74545 0.00003 0.00000 0.00027 0.00027 1.74572 A42 2.20190 -0.00001 0.00000 -0.00020 -0.00020 2.20170 A43 1.86716 0.00003 0.00000 0.00032 0.00032 1.86748 A44 2.10340 -0.00003 0.00000 -0.00011 -0.00011 2.10329 A45 2.35197 0.00000 0.00000 0.00006 0.00006 2.35203 A46 1.90285 -0.00002 0.00000 -0.00013 -0.00013 1.90272 A47 2.02832 0.00002 0.00000 0.00007 0.00007 2.02839 A48 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A49 1.90261 0.00001 0.00000 0.00011 0.00011 1.90272 A50 2.35211 -0.00001 0.00000 -0.00008 -0.00008 2.35203 A51 2.02842 0.00000 0.00000 -0.00003 -0.00003 2.02839 D1 -0.01903 0.00000 0.00000 0.00058 0.00058 -0.01845 D2 2.95294 0.00001 0.00000 0.00063 0.00063 2.95357 D3 2.72294 0.00000 0.00000 0.00045 0.00045 2.72339 D4 -0.58828 0.00000 0.00000 0.00050 0.00050 -0.58778 D5 -1.82238 0.00000 0.00000 0.00022 0.00022 -1.82216 D6 1.14959 0.00000 0.00000 0.00028 0.00028 1.14986 D7 -2.96268 0.00000 0.00000 -0.00211 -0.00211 -2.96480 D8 -0.80227 0.00000 0.00000 -0.00258 -0.00258 -0.80486 D9 1.21370 0.00000 0.00000 -0.00236 -0.00236 1.21134 D10 0.56424 0.00000 0.00000 -0.00204 -0.00204 0.56220 D11 2.72465 0.00000 0.00000 -0.00251 -0.00251 2.72214 D12 -1.54256 0.00001 0.00000 -0.00228 -0.00228 -1.54484 D13 -1.19268 0.00000 0.00000 -0.00178 -0.00178 -1.19446 D14 0.96773 -0.00001 0.00000 -0.00225 -0.00225 0.96548 D15 2.98371 0.00000 0.00000 -0.00203 -0.00203 2.98168 D16 0.92951 -0.00001 0.00000 -0.00212 -0.00212 0.92739 D17 -3.12538 0.00001 0.00000 -0.00190 -0.00190 -3.12728 D18 -1.17872 -0.00001 0.00000 -0.00155 -0.00155 -1.18027 D19 3.05272 -0.00001 0.00000 -0.00208 -0.00208 3.05064 D20 -1.00217 0.00001 0.00000 -0.00185 -0.00185 -1.00402 D21 0.94449 0.00000 0.00000 -0.00151 -0.00151 0.94298 D22 -1.11988 0.00000 0.00000 -0.00190 -0.00190 -1.12178 D23 1.10841 0.00002 0.00000 -0.00167 -0.00167 1.10674 D24 3.05507 0.00000 0.00000 -0.00133 -0.00133 3.05374 D25 -2.97273 -0.00001 0.00000 -0.00001 -0.00001 -2.97273 D26 -0.00026 -0.00001 0.00000 0.00026 0.00026 0.00000 D27 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D28 2.97241 0.00000 0.00000 0.00032 0.00032 2.97273 D29 -2.95377 0.00000 0.00000 0.00019 0.00019 -2.95357 D30 0.58727 0.00001 0.00000 0.00051 0.00051 0.58778 D31 -1.15025 -0.00001 0.00000 0.00039 0.00039 -1.14986 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THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 14:26:13 2016.