Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14260. 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 16-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exer cise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,noeigen) freq am1 geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- OptFreq_Exo_QST2_SemiAM1 SA4213TS --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27657 -0.03073 0.56965 C 0.85066 0.288 2.73215 C 0.73728 1.1074 0.71568 C 0.0688 0.54106 -1.36758 H 1.01456 -0.69694 0.96516 H 0.81604 0.41155 -2.12241 C 1.78876 -0.26436 2.53493 H 2.45298 -1.06485 2.78579 C 1.73798 0.27354 1.09099 H 2.48447 -0.02018 0.3829 H 0.72576 1.52981 -0.26734 H 0.8381 -0.11573 3.72298 C -0.39855 1.41376 1.7068 H -0.87355 2.33806 1.45195 H -1.11036 0.61674 1.65229 C 0.15125 1.52273 3.14234 H -0.67374 1.60677 3.81852 H 0.77407 2.38879 3.22568 C -1.19717 0.47681 0.56153 C -1.18086 1.42311 -1.46671 O -2.05555 1.23292 -0.32754 O -1.4496 0.25924 1.775 O -1.41589 2.21472 -2.41628 Add virtual bond connecting atoms O22 and H15 Dist= 9.60D-01. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0879 0.7746 -0.8259 C -1.12292 1.28939 -0.03312 C -1.12288 -1.28941 -0.03307 C 0.08792 -0.77462 -0.82588 H 0.05665 1.18122 -1.87004 H 0.05665 -1.18127 -1.87002 C -2.34291 0.67211 -0.6606 H -3.13325 1.31647 -1.05423 C -2.34289 -0.67219 -0.66058 H -3.13322 -1.31658 -1.05417 H -1.15047 -2.4071 -0.04755 H -1.15053 2.40708 -0.04765 C -1.02832 -0.76262 1.40569 H -1.89669 -1.15135 1.99508 H -0.09267 -1.15331 1.88295 C -1.02836 0.76266 1.40566 H -1.89679 1.15136 1.995 H -0.09276 1.15342 1.88295 C 1.41143 1.14304 -0.19683 C 1.41146 -1.14302 -0.19682 O 2.14648 0.00002 0.13337 O 1.94989 2.20882 0.05308 O 1.94995 -2.20878 0.05309 Iteration 1 RMS(Cart)= 0.11042988 RMS(Int)= 0.89402913 Iteration 2 RMS(Cart)= 0.08952849 RMS(Int)= 0.86750584 Iteration 3 RMS(Cart)= 0.06651555 RMS(Int)= 0.85049521 Iteration 4 RMS(Cart)= 0.05029575 RMS(Int)= 0.84272684 Iteration 5 RMS(Cart)= 0.03892116 RMS(Int)= 0.84145114 Iteration 6 RMS(Cart)= 0.03484361 RMS(Int)= 0.84301323 Iteration 7 RMS(Cart)= 0.02804521 RMS(Int)= 0.84575281 Iteration 8 RMS(Cart)= 0.02057609 RMS(Int)= 0.84845359 Iteration 9 RMS(Cart)= 0.01754893 RMS(Int)= 0.85093533 Iteration 10 RMS(Cart)= 0.01495767 RMS(Int)= 0.85306461 Iteration 11 RMS(Cart)= 0.01287932 RMS(Int)= 0.85483794 Iteration 12 RMS(Cart)= 0.01115802 RMS(Int)= 0.85607839 Iteration 13 RMS(Cart)= 0.02742386 RMS(Int)= 0.85323267 Iteration 14 RMS(Cart)= 0.01158605 RMS(Int)= 0.85229273 Iteration 15 RMS(Cart)= 0.00634325 RMS(Int)= 0.85195222 Iteration 16 RMS(Cart)= 0.00496179 RMS(Int)= 0.85192091 Iteration 17 RMS(Cart)= 0.00463389 RMS(Int)= 0.85202834 Iteration 18 RMS(Cart)= 0.00456170 RMS(Int)= 0.85220480 Iteration 19 RMS(Cart)= 0.00454994 RMS(Int)= 0.85242467 Iteration 20 RMS(Cart)= 0.00456166 RMS(Int)= 0.85268063 Iteration 21 RMS(Cart)= 0.00459082 RMS(Int)= 0.85297272 Iteration 22 RMS(Cart)= 0.00463625 RMS(Int)= 0.85330397 Iteration 23 RMS(Cart)= 0.00469715 RMS(Int)= 0.85367876 Iteration 24 RMS(Cart)= 0.00477246 RMS(Int)= 0.85410222 Iteration 25 RMS(Cart)= 0.00486081 RMS(Int)= 0.85458011 Iteration 26 RMS(Cart)= 0.00496055 RMS(Int)= 0.85511880 Iteration 27 RMS(Cart)= 0.00506963 RMS(Int)= 0.85572523 Iteration 28 RMS(Cart)= 0.00518552 RMS(Int)= 0.85640694 Iteration 29 RMS(Cart)= 0.00530498 RMS(Int)= 0.85717197 Iteration 30 RMS(Cart)= 0.00541511 RMS(Int)= 0.85802721 Iteration 31 RMS(Cart)= 0.00549473 RMS(Int)= 0.85897735 Iteration 32 RMS(Cart)= 0.00557413 RMS(Int)= 0.86003370 Iteration 33 RMS(Cart)= 0.00564855 RMS(Int)= 0.86120624 Iteration 34 RMS(Cart)= 0.00571074 RMS(Int)= 0.86250361 Iteration 35 RMS(Cart)= 0.00575471 RMS(Int)= 0.86393301 Iteration 36 RMS(Cart)= 0.00577516 RMS(Int)= 0.86550009 Iteration 37 RMS(Cart)= 0.00576780 RMS(Int)= 0.86720903 Iteration 38 RMS(Cart)= 0.00573105 RMS(Int)= 0.86906278 Iteration 39 RMS(Cart)= 0.00566939 RMS(Int)= 0.87106392 Iteration 40 RMS(Cart)= 0.00543923 RMS(Int)= 0.87314861 Iteration 41 RMS(Cart)= 0.00418352 RMS(Int)= 0.87482841 Iteration 42 RMS(Cart)= 0.00200442 RMS(Int)= 0.87550695 Iteration 43 RMS(Cart)= 0.00097558 RMS(Int)= 0.87578242 Iteration 44 RMS(Cart)= 0.00048934 RMS(Int)= 0.87589915 Iteration 45 RMS(Cart)= 0.00025083 RMS(Int)= 0.87594981 Iteration 46 RMS(Cart)= 0.00013121 RMS(Int)= 0.87597199 Iteration 47 RMS(Cart)= 0.00006984 RMS(Int)= 0.87598168 Iteration 48 RMS(Cart)= 0.00003781 RMS(Int)= 0.87598586 Iteration 49 RMS(Cart)= 0.00002082 RMS(Int)= 0.87598762 Iteration 50 RMS(Cart)= 0.00001166 RMS(Int)= 0.87598832 Iteration 51 RMS(Cart)= 0.00000663 RMS(Int)= 0.87598858 Iteration 52 RMS(Cart)= 0.00000382 RMS(Int)= 0.87598866 Iteration 53 RMS(Cart)= 0.00000223 RMS(Int)= 0.87598867 Iteration 54 RMS(Cart)= 0.00000131 RMS(Int)= 0.87598866 Iteration 55 RMS(Cart)= 0.00000078 RMS(Int)= 0.87598865 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.87598864 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.87598863 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.87598862 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.87598862 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.87598862 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.87598861 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.87598861 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.87598861 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.87598861 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 4.2708 3.5798 -0.6840 -0.6910 1.0103 2 3.8371 3.3267 -0.4548 -0.5104 1.1224 3 2.0220 2.0702 0.0481 0.0481 1.0000 4 2.9455 3.0487 -0.0451 0.1031 -2.2892 5 2.0907 2.4089 0.3761 0.3182 0.8460 6 2.0220 2.0675 0.0455 0.0455 1.0000 7 2.7914 2.7591 0.0547 -0.0324 -0.5912 8 4.2708 3.5747 -0.6840 -0.6961 1.0177 9 2.5617 2.7966 0.1406 0.2349 1.6709 10 2.0220 2.0675 0.0455 0.0455 1.0000 11 2.9069 2.9117 -0.0030 0.0048 12 2.0220 2.0702 0.0481 0.0481 1.0000 13 2.8966 2.8415 -0.0206 -0.0551 2.6784 14 2.0220 2.0438 0.0218 0.0218 1.0000 15 2.9134 2.7926 -0.1865 -0.1208 0.6476 16 2.0220 2.0438 0.0218 0.0218 1.0000 17 2.0220 2.0685 0.0465 0.0465 1.0000 18 2.0220 1.9830 0.0479 -0.0390 -0.8148 19 2.9122 2.9021 -0.0149 -0.0101 0.6766 20 0.9598 4.4967 3.6196 3.5370 0.9772 21 2.0220 2.0685 0.0465 0.0465 1.0000 22 2.0220 2.0699 0.0479 0.0479 1.0000 23 2.7378 2.7210 -0.0475 -0.0168 0.3529 24 2.3780 2.4500 -0.0363 0.0719 -1.9800 25 2.7378 2.6868 -0.0475 -0.0510 1.0746 26 2.3780 2.3417 -0.0363 -0.0363 1.0000 27 2.6887 2.3457 -0.3881 -0.3430 0.8839 28 1.1140 1.4297 0.4004 0.3158 0.7886 29 1.7714 1.8226 0.1021 0.0512 0.5017 30 2.2125 2.1539 -0.1352 -0.0586 0.4334 31 1.3762 1.5164 0.2205 0.1402 0.6360 32 2.5998 2.2849 -0.3496 -0.3149 0.9006 33 1.5452 1.7155 0.1581 0.1703 1.0777 34 2.5497 2.1638 -0.3118 -0.3859 1.2374 35 1.8373 1.9126 0.0297 0.0753 2.5340 36 1.5574 1.8168 0.2041 0.2594 1.2708 37 2.6226 2.2313 -0.3735 -0.3912 1.0475 38 1.6235 1.6700 0.1560 0.0465 0.2978 39 1.8959 1.9020 -0.0173 0.0061 -0.3518 40 0.7210 1.2721 0.6025 0.5511 0.9147 41 2.0102 1.8689 -0.0568 -0.1414 2.4906 42 2.1003 2.0949 -0.0673 -0.0055 0.0813 43 2.0820 2.0319 -0.1032 -0.0500 0.4848 44 2.1006 2.0905 -0.0825 -0.0101 0.1228 45 0.5751 1.1915 0.6687 0.6165 0.9218 46 2.1743 2.1334 -0.1161 -0.0409 0.3522 47 1.8830 1.9794 -0.0330 0.0964 -2.9251 48 2.0647 1.9684 -0.0750 -0.0962 1.2838 49 1.7280 1.8730 0.1238 0.1450 1.1712 50 2.2060 2.0903 -0.1528 -0.1158 0.7580 51 2.6023 2.2919 -0.2570 -0.3104 1.2078 52 1.5356 1.7189 0.2290 0.1833 0.8004 53 2.0956 2.2397 0.0528 0.1441 2.7268 54 2.0924 2.1043 -0.0494 0.0119 -0.2408 55 2.0952 2.0427 -0.0034 -0.0524 56 2.0956 2.1150 0.0528 0.0194 0.3673 57 1.9245 1.9308 -0.0105 0.0063 -0.5956 58 1.8860 1.8109 0.0110 -0.0751 -6.8032 59 1.9293 2.0031 -0.0041 0.0739 60 1.9135 1.9267 -0.0177 0.0133 -0.7487 61 1.8956 1.8600 0.0149 -0.0356 -2.3845 62 1.9150 1.9332 0.0060 0.0182 63 2.8451 2.1547 -0.6655 -0.6904 1.0374 64 1.4214 1.6587 0.2498 0.2373 0.9497 65 2.2221 2.2409 -0.1593 0.0188 -0.1180 66 2.0071 2.1472 -0.0495 0.1401 -2.8317 67 1.8956 2.3677 0.0149 0.4720 31.6030 68 1.9150 0.4886 0.0060 -1.4264 69 1.9135 1.8851 -0.0177 -0.0283 1.5995 70 2.3940 2.1536 -0.2278 -0.2404 1.0554 71 1.6995 2.1273 0.3129 0.4278 1.3671 72 2.1690 1.9912 -0.0748 -0.1778 2.3770 73 1.9453 1.8991 -0.0035 -0.0462 74 2.1689 2.2710 0.0782 0.1021 1.3059 75 2.1690 2.1107 -0.0748 -0.0583 0.7791 76 1.7654 1.8590 0.0741 0.0936 1.2642 77 1.0602 0.7837 -0.2070 -0.2765 1.3358 78 -1.7554 -1.3162 0.3900 0.4392 1.1262 79 3.0190 2.9901 -3.0673 -0.0289 0.0094 80 0.9202 1.0441 0.0608 0.1239 2.0373 81 0.3555 0.9482 0.4030 0.5927 1.4706 82 -1.1532 -1.0287 0.0873 0.1245 1.4268 83 3.0311 -2.9747 -3.0678 -6.0058 1.9577 84 2.9902 -3.0611 -2.9926 -6.0514 2.0221 85 1.4815 1.2451 -0.1668 -0.2364 1.4173 86 -0.6174 -0.7009 -0.1803 -0.0836 0.4636 87 0.0171 0.0297 -0.0085 0.0126 88 1.5830 1.8444 0.2688 0.2614 0.9725 89 -1.3569 -1.7186 -0.3806 -0.3617 0.9502 90 -1.8345 -1.9637 -0.1430 -0.1292 0.9033 91 -0.2686 -0.1490 0.1343 0.1195 0.8904 92 3.0747 2.5712 -0.5151 -0.5035 0.9774 93 1.6469 1.9009 0.2356 0.2540 1.0779 94 -3.0703 -2.5676 0.5130 0.5027 0.9801 95 0.2729 0.1526 -0.1364 -0.1203 0.8817 96 2.4614 2.2715 -0.1863 -0.1899 1.0197 97 -0.4551 -0.7003 -0.3085 -0.2452 0.7948 98 -0.2182 -0.0880 0.1157 0.1301 1.1245 99 -3.1347 -3.0598 3.1351 0.0749 0.0239 100 -2.8155 -2.4100 0.3779 0.4055 1.0731 101 0.5511 0.9014 0.2557 0.3502 1.3699 102 -2.1913 -1.9894 0.0319 0.2018 6.3272 103 0.5413 0.8902 0.2425 0.3489 1.4391 104 0.3596 0.2487 -0.1860 -0.1109 0.5964 105 3.0922 3.1283 0.0246 0.0362 1.4717 106 2.0134 2.1499 0.0555 0.1365 2.4588 107 -1.5373 -1.2537 0.2661 0.2836 1.0659 108 0.0508 -0.5306 -0.5489 -0.5814 1.0591 109 1.9169 2.4423 0.6023 0.5254 0.8723 110 -1.8314 -0.5295 1.4519 1.3019 0.8967 111 2.0598 1.5298 -0.5495 -0.5300 0.9645 112 -2.3573 -1.7805 0.6017 0.5768 0.9586 113 0.1776 1.5309 1.4513 1.3533 0.9325 114 -2.5872 -2.7849 2.8517 -0.1977 -0.0693 115 -0.7210 0.1880 0.8613 0.9090 1.0555 116 1.8139 -2.7838 -1.4307 -4.5977 3.2135 117 1.0757 1.0509 -0.0502 -0.0249 0.4954 118 -0.8573 -0.9927 -0.1521 -0.1354 0.8900 119 2.9799 2.9514 0.0076 -0.0285 120 3.0843 3.0860 0.0156 0.0016 0.1040 121 1.1513 1.0424 -0.0863 -0.1089 1.2617 122 -1.2947 -1.2967 0.0734 -0.0020 -0.0276 123 -1.3118 -1.1608 0.1350 0.1510 1.1184 124 3.0384 3.0788 0.0330 0.0404 1.2237 125 0.5924 0.7397 0.1927 0.1473 0.7644 126 -2.4380 -1.6604 0.7059 0.7776 1.1016 127 0.6906 1.2641 0.7185 0.5735 0.7982 128 3.0798 -3.0698 -3.1106 -6.1496 1.9770 129 -0.0748 -0.1453 0.0436 -0.0706 -1.6202 130 -0.0865 0.4545 0.5458 0.5410 0.9912 131 3.0421 -2.9042 -2.5833 -5.9463 2.3019 132 -1.2325 -2.1811 -0.9444 -0.9485 1.0043 133 0.8586 -0.1148 -0.9654 -0.9734 1.0082 134 2.9544 1.9970 -0.9536 -0.9574 1.0039 135 2.7479 1.9698 -0.7970 -0.7781 0.9763 136 -1.4442 -2.2471 -0.8180 -0.8029 0.9816 137 0.6516 -0.1354 -0.8062 -0.7870 0.9762 138 -0.4184 -0.7902 -0.2915 -0.3717 1.2752 139 1.6727 1.2761 -0.3125 -0.3965 1.2689 140 -2.5147 -2.8953 -0.3007 -0.3806 1.2656 141 -0.3306 -0.1874 0.1587 0.1432 0.9024 142 2.8084 2.8794 -2.9719 0.0710 -0.0239 143 -0.9011 -1.4665 -0.5939 -0.5654 0.9520 144 2.2379 1.6003 -0.5829 -0.6376 1.0938 145 3.0173 2.5442 -0.4788 -0.4731 0.9882 146 -0.1268 -0.6722 -0.4678 -0.5453 1.1657 147 0.0273 0.0609 -0.0137 0.0335 -2.4550 148 -3.1012 -2.8545 3.1149 0.2467 0.0792 149 2.9306 2.9519 -3.0296 0.0212 -0.0070 150 -0.1979 0.0365 0.0989 0.2345 2.3695 151 2.4400 1.8301 -0.4779 -0.6098 1.2759 152 -1.7452 -2.3840 -0.4944 -0.6388 1.2920 153 0.3352 -0.3280 -0.4835 -0.6632 1.3717 154 -0.8036 -0.5104 0.4018 0.2932 0.7298 155 -3.0131 2.8207 2.5572 5.8337 2.2813 156 1.1788 2.6332 -1.6435 1.4544 -0.8850 157 -2.9171 -2.6540 0.4078 0.2631 0.6451 158 1.1566 0.6770 -0.5783 -0.4796 0.8293 159 -0.9348 0.4895 1.5042 1.4243 0.9469 160 1.2748 1.5329 0.4167 0.2581 0.6195 161 -0.9348 -1.4193 -0.5695 -0.4845 0.8509 162 -3.0261 -1.6068 1.5130 1.4193 0.9381 163 3.0686 -1.8845 -2.1532 -4.9531 2.3003 164 0.0623 -0.0062 -0.0423 -0.0685 1.6187 165 2.9328 2.9776 0.1011 0.0448 0.4431 166 1.1690 1.6095 0.3407 0.4405 1.2929 167 -1.7879 -1.3769 0.2383 0.4110 1.7246 168 0.2062 0.1186 -0.0920 -0.0877 0.9535 169 -2.9328 -2.9564 -0.1011 -0.0236 0.2335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8943 2.26 1.5361 estimate D2E/DX2 ! ! R2 R(1,4) 1.7604 2.0305 1.5492 estimate D2E/DX2 ! ! R3 R(1,5) 1.0955 1.07 1.121 estimate D2E/DX2 ! ! R4 R(1,19) 1.6133 1.5587 1.511 estimate D2E/DX2 ! ! R5 R(2,7) 1.2747 1.1064 1.5044 estimate D2E/DX2 ! ! R6 R(2,12) 1.0941 1.07 1.1181 estimate D2E/DX2 ! ! R7 R(2,16) 1.46 1.4772 1.5351 estimate D2E/DX2 ! ! R8 R(3,4) 1.8916 2.26 1.5361 estimate D2E/DX2 ! ! R9 R(3,9) 1.4799 1.3556 1.5044 estimate D2E/DX2 ! ! R10 R(3,11) 1.0941 1.07 1.1181 estimate D2E/DX2 ! ! R11 R(3,13) 1.5408 1.5383 1.5351 estimate D2E/DX2 ! ! R12 R(4,6) 1.0955 1.07 1.121 estimate D2E/DX2 ! ! R13 R(4,20) 1.5036 1.5328 1.511 estimate D2E/DX2 ! ! R14 R(7,8) 1.0815 1.07 1.0931 estimate D2E/DX2 ! ! R15 R(7,9) 1.4778 1.5417 1.3443 estimate D2E/DX2 ! ! R16 R(9,10) 1.0815 1.07 1.0931 estimate D2E/DX2 ! ! R17 R(13,14) 1.0946 1.07 1.1192 estimate D2E/DX2 ! ! R18 R(13,15) 1.0494 1.07 1.1206 estimate D2E/DX2 ! ! R19 R(13,16) 1.5357 1.5411 1.5253 estimate D2E/DX2 ! ! R20 R(15,22) 2.3796 0.5079 4.3387 estimate D2E/DX2 ! ! R21 R(16,17) 1.0946 1.07 1.1192 estimate D2E/DX2 ! ! R22 R(16,18) 1.0953 1.07 1.1206 estimate D2E/DX2 ! ! R23 R(19,21) 1.4399 1.4488 1.3985 estimate D2E/DX2 ! ! R24 R(19,22) 1.2965 1.2584 1.2199 estimate D2E/DX2 ! ! R25 R(20,21) 1.4218 1.4488 1.3985 estimate D2E/DX2 ! ! R26 R(20,23) 1.2392 1.2584 1.2199 estimate D2E/DX2 ! ! A1 A(2,1,4) 134.3966 154.0508 109.5805 estimate D2E/DX2 ! ! A2 A(2,1,5) 81.9179 63.8267 109.7058 estimate D2E/DX2 ! ! A3 A(2,1,19) 104.4276 101.4923 113.1943 estimate D2E/DX2 ! ! A4 A(4,1,5) 123.4091 126.7672 111.2693 estimate D2E/DX2 ! ! A5 A(4,1,19) 86.8825 78.8483 104.1121 estimate D2E/DX2 ! ! A6 A(5,1,19) 130.9151 148.9561 108.891 estimate D2E/DX2 ! ! A7 A(1,2,7) 98.2931 88.5336 106.646 estimate D2E/DX2 ! ! A8 A(1,2,12) 123.9763 146.085 110.3501 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.5835 105.2669 108.6738 estimate D2E/DX2 ! ! A10 A(7,2,12) 104.0975 89.2346 112.6262 estimate D2E/DX2 ! ! A11 A(7,2,16) 127.8465 150.2616 107.4634 estimate D2E/DX2 ! ! A12 A(12,2,16) 95.6829 93.0208 110.8974 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.9761 108.6275 106.6455 estimate D2E/DX2 ! ! A14 A(4,3,11) 72.8854 41.3121 110.3502 estimate D2E/DX2 ! ! A15 A(4,3,13) 107.0779 115.1774 108.6735 estimate D2E/DX2 ! ! A16 A(9,3,11) 120.0271 120.3409 112.6261 estimate D2E/DX2 ! ! A17 A(9,3,13) 116.4221 119.2886 107.4642 estimate D2E/DX2 ! ! A18 A(11,3,13) 119.7746 120.3553 110.8973 estimate D2E/DX2 ! ! A19 A(1,4,3) 68.27 32.9494 109.5802 estimate D2E/DX2 ! ! A20 A(1,4,6) 122.2327 124.5757 111.2695 estimate D2E/DX2 ! ! A21 A(1,4,20) 113.4121 107.8887 104.1121 estimate D2E/DX2 ! ! A22 A(3,4,6) 112.7824 118.297 109.7057 estimate D2E/DX2 ! ! A23 A(3,4,20) 107.3153 99.0074 113.1943 estimate D2E/DX2 ! ! A24 A(6,4,20) 119.7627 126.3972 108.8912 estimate D2E/DX2 ! ! A25 A(2,7,8) 131.3155 149.1011 119.6493 estimate D2E/DX2 ! ! A26 A(2,7,9) 98.4862 87.9848 114.2238 estimate D2E/DX2 ! ! A27 A(8,7,9) 128.3227 120.0688 126.1228 estimate D2E/DX2 ! ! A28 A(3,9,7) 120.5649 119.8834 114.2239 estimate D2E/DX2 ! ! A29 A(3,9,10) 117.0402 120.0436 119.6493 estimate D2E/DX2 ! ! A30 A(7,9,10) 121.1805 120.0688 126.1227 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.624 110.2656 109.062 estimate D2E/DX2 ! ! A32 A(3,13,15) 103.7573 108.0614 109.3267 estimate D2E/DX2 ! ! A33 A(3,13,16) 114.7704 110.5385 110.0689 estimate D2E/DX2 ! ! A34 A(14,13,15) 110.393 109.6334 107.6044 estimate D2E/DX2 ! ! A35 A(14,13,16) 106.5708 108.6117 110.3234 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.765 109.722 110.4053 estimate D2E/DX2 ! ! A37 A(13,15,22) 123.4551 163.0117 86.7488 estimate D2E/DX2 ! ! A38 A(2,16,13) 95.0339 81.4396 110.0687 estimate D2E/DX2 ! ! A39 A(2,16,17) 128.392 127.3149 109.0614 estimate D2E/DX2 ! ! A40 A(2,16,18) 123.0269 114.998 109.3272 estimate D2E/DX2 ! ! A41 A(13,16,17) 135.6578 108.6117 110.3233 estimate D2E/DX2 ! ! A42 A(13,16,18) 27.993 109.722 110.4055 estimate D2E/DX2 ! ! A43 A(17,16,18) 108.0108 109.6334 107.6046 estimate D2E/DX2 ! ! A44 A(1,19,21) 123.391 137.1652 111.0624 estimate D2E/DX2 ! ! A45 A(1,19,22) 121.8826 97.3735 133.2286 estimate D2E/DX2 ! ! A46 A(21,19,22) 114.0848 124.2738 115.7008 estimate D2E/DX2 ! ! A47 A(4,20,21) 108.8121 111.4582 111.0625 estimate D2E/DX2 ! ! A48 A(4,20,23) 130.1185 124.2679 133.2286 estimate D2E/DX2 ! ! A49 A(21,20,23) 120.9341 124.2738 115.7009 estimate D2E/DX2 ! ! A50 A(19,21,20) 106.5123 101.1473 109.635 estimate D2E/DX2 ! ! A51 A(15,22,19) 44.9024 60.7468 37.0245 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -75.41 -100.577 -55.8826 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 171.3207 172.9788 -178.5098 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.8213 52.7229 59.6915 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 54.3297 20.37 66.5542 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.9396 -66.0741 -56.0731 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -170.4389 173.6699 -177.8718 estimate D2E/DX2 ! ! D7 D(19,1,2,7) -175.3906 171.3282 -171.6012 estimate D2E/DX2 ! ! D8 D(19,1,2,12) 71.3401 84.8841 65.7716 estimate D2E/DX2 ! ! D9 D(19,1,2,16) -40.1593 -35.3718 -56.0271 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 1.7012 0.978 -0.0009 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 105.6763 90.7002 121.4995 estimate D2E/DX2 ! ! D12 D(2,1,4,20) -98.469 -77.7471 -121.3638 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -112.5126 -105.1094 -121.5016 estimate D2E/DX2 ! ! D14 D(5,1,4,6) -8.5375 -15.3872 -0.0012 estimate D2E/DX2 ! ! D15 D(5,1,4,20) 147.3172 176.1655 117.1356 estimate D2E/DX2 ! ! D16 D(19,1,4,3) 108.9123 94.3604 121.3621 estimate D2E/DX2 ! ! D17 D(19,1,4,6) -147.1125 -175.9175 -117.1375 estimate D2E/DX2 ! ! D18 D(19,1,4,20) 8.7422 15.6352 -0.0008 estimate D2E/DX2 ! ! D19 D(2,1,19,21) 130.1476 141.0296 119.6861 estimate D2E/DX2 ! ! D20 D(2,1,19,22) -40.1233 -26.0754 -61.4249 estimate D2E/DX2 ! ! D21 D(4,1,19,21) -5.0436 -12.4992 0.7607 estimate D2E/DX2 ! ! D22 D(4,1,19,22) -175.3144 -179.6042 179.6497 estimate D2E/DX2 ! ! D23 D(5,1,19,21) -138.0836 -161.3172 -118.0139 estimate D2E/DX2 ! ! D24 D(5,1,19,22) 51.6456 31.5779 60.8751 estimate D2E/DX2 ! ! D25 D(1,2,7,8) -113.9857 -125.5497 -121.8943 estimate D2E/DX2 ! ! D26 D(1,2,7,9) 51.0047 31.0128 58.7963 estimate D2E/DX2 ! ! D27 D(12,2,7,8) 14.2501 20.606 -0.7063 estimate D2E/DX2 ! ! D28 D(12,2,7,9) 179.2405 177.1685 179.9844 estimate D2E/DX2 ! ! D29 D(16,2,7,8) 123.1806 115.3592 121.7212 estimate D2E/DX2 ! ! D30 D(16,2,7,9) -71.829 -88.0783 -57.5881 estimate D2E/DX2 ! ! D31 D(1,2,16,13) -30.4022 2.9085 -59.993 estimate D2E/DX2 ! ! D32 D(1,2,16,17) 139.9316 109.8309 178.8456 estimate D2E/DX2 ! ! D33 D(1,2,16,18) -30.34 -104.9306 61.4399 estimate D2E/DX2 ! ! D34 D(7,2,16,13) 87.651 118.0154 55.0508 estimate D2E/DX2 ! ! D35 D(7,2,16,17) -102.0151 -135.0622 -66.1106 estimate D2E/DX2 ! ! D36 D(7,2,16,18) 87.7132 10.1763 176.4837 estimate D2E/DX2 ! ! D37 D(12,2,16,13) -159.5627 -148.2342 178.5427 estimate D2E/DX2 ! ! D38 D(12,2,16,17) 10.7712 -41.3118 57.3813 estimate D2E/DX2 ! ! D39 D(12,2,16,18) -159.5005 103.9267 -60.0244 estimate D2E/DX2 ! ! D40 D(9,3,4,1) 60.2104 61.6349 55.8839 estimate D2E/DX2 ! ! D41 D(9,3,4,6) -56.8771 -49.119 -66.5527 estimate D2E/DX2 ! ! D42 D(9,3,4,20) 169.1027 170.7363 171.6024 estimate D2E/DX2 ! ! D43 D(11,3,4,1) 176.8133 176.7202 178.5109 estimate D2E/DX2 ! ! D44 D(11,3,4,6) 59.7257 65.9663 56.0742 estimate D2E/DX2 ! ! D45 D(11,3,4,20) -74.2945 -74.1785 -65.7706 estimate D2E/DX2 ! ! D46 D(13,3,4,1) -66.5092 -75.1592 -59.6906 estimate D2E/DX2 ! ! D47 D(13,3,4,6) 176.4032 174.0869 177.8727 estimate D2E/DX2 ! ! D48 D(13,3,4,20) 42.383 33.9421 56.0279 estimate D2E/DX2 ! ! D49 D(4,3,9,7) -95.1318 -139.6874 -58.797 estimate D2E/DX2 ! ! D50 D(4,3,9,10) 72.4252 39.5662 121.8949 estimate D2E/DX2 ! ! D51 D(11,3,9,7) -175.8847 176.4621 -179.9848 estimate D2E/DX2 ! ! D52 D(11,3,9,10) -8.3277 -4.2843 0.7071 estimate D2E/DX2 ! ! D53 D(13,3,9,7) 26.0419 -4.9542 57.5873 estimate D2E/DX2 ! ! D54 D(13,3,9,10) -166.4012 174.2995 -121.7209 estimate D2E/DX2 ! ! D55 D(4,3,13,14) -124.9657 -70.6187 -178.8427 estimate D2E/DX2 ! ! D56 D(4,3,13,15) -6.5764 49.1926 -61.4372 estimate D2E/DX2 ! ! D57 D(4,3,13,16) 114.419 169.273 59.9953 estimate D2E/DX2 ! ! D58 D(9,3,13,14) 112.8594 157.4415 66.1139 estimate D2E/DX2 ! ! D59 D(9,3,13,15) -128.7513 -82.7473 -176.4807 estimate D2E/DX2 ! ! D60 D(9,3,13,16) -7.7559 37.3331 -55.0482 estimate D2E/DX2 ! ! D61 D(11,3,13,14) -45.2724 -23.975 -57.3784 estimate D2E/DX2 ! ! D62 D(11,3,13,15) 73.1169 95.8362 60.0271 estimate D2E/DX2 ! ! D63 D(11,3,13,16) -165.8877 -144.0834 -178.5405 estimate D2E/DX2 ! ! D64 D(1,4,20,21) -10.7376 -18.9409 -0.7594 estimate D2E/DX2 ! ! D65 D(1,4,20,23) 164.9777 160.9113 -179.6484 estimate D2E/DX2 ! ! D66 D(3,4,20,21) -84.0225 -51.6287 -119.6844 estimate D2E/DX2 ! ! D67 D(3,4,20,23) 91.6928 128.2235 61.4267 estimate D2E/DX2 ! ! D68 D(6,4,20,21) 145.7723 172.8804 118.0156 estimate D2E/DX2 ! ! D69 D(6,4,20,23) -38.5124 -7.2674 -60.8733 estimate D2E/DX2 ! ! D70 D(2,7,9,3) 3.4865 1.5653 0.0002 estimate D2E/DX2 ! ! D71 D(2,7,9,10) -163.5505 -177.6881 179.2558 estimate D2E/DX2 ! ! D72 D(8,7,9,3) 169.1308 167.9138 -179.2567 estimate D2E/DX2 ! ! D73 D(8,7,9,10) 2.0938 -11.3396 -0.0011 estimate D2E/DX2 ! ! D74 D(3,13,15,22) 104.8596 139.7991 85.0316 estimate D2E/DX2 ! ! D75 D(14,13,15,22) -136.5917 -99.9924 -156.6491 estimate D2E/DX2 ! ! D76 D(16,13,15,22) -18.793 19.2073 -36.1971 estimate D2E/DX2 ! ! D77 D(3,13,16,2) -29.2411 -46.0412 -0.0017 estimate D2E/DX2 ! ! D78 D(3,13,16,17) 161.6117 -172.6366 120.4016 estimate D2E/DX2 ! ! D79 D(3,13,16,18) 150.87 67.5379 -120.789 estimate D2E/DX2 ! ! D80 D(14,13,16,2) -152.0637 -167.1365 -120.4059 estimate D2E/DX2 ! ! D81 D(14,13,16,17) 38.7891 66.2681 -0.0026 estimate D2E/DX2 ! ! D82 D(14,13,16,18) 28.0474 -53.5574 118.8068 estimate D2E/DX2 ! ! D83 D(15,13,16,2) 87.8279 73.038 120.785 estimate D2E/DX2 ! ! D84 D(15,13,16,17) -81.3193 -53.5574 -118.8118 estimate D2E/DX2 ! ! D85 D(15,13,16,18) -92.061 -173.3829 -0.0023 estimate D2E/DX2 ! ! D86 D(13,15,22,19) -107.9739 175.8169 -70.9255 estimate D2E/DX2 ! ! D87 D(1,19,21,20) -0.3552 3.5702 -1.2797 estimate D2E/DX2 ! ! D88 D(22,19,21,20) 170.6017 168.0351 179.6187 estimate D2E/DX2 ! ! D89 D(1,19,22,15) 92.2192 66.9806 106.0219 estimate D2E/DX2 ! ! D90 D(21,19,22,15) -78.8901 -102.4393 -75.1287 estimate D2E/DX2 ! ! D91 D(4,20,21,19) 6.7931 11.8171 1.2791 estimate D2E/DX2 ! ! D92 D(23,20,21,19) -169.3877 -168.0351 -179.6192 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042952 -0.347276 0.760364 2 6 0 0.679682 0.055788 2.498358 3 6 0 1.008942 1.450978 0.548979 4 6 0 0.102916 0.475438 -0.794805 5 1 0 0.553347 -1.295564 0.961167 6 1 0 0.766782 0.149567 -1.602990 7 6 0 1.914891 -0.191760 2.303641 8 1 0 2.563056 -0.955363 2.711680 9 6 0 2.110927 0.621604 1.085494 10 1 0 2.972388 0.476445 0.447906 11 1 0 1.141585 1.996760 -0.389903 12 1 0 0.429082 -0.524715 3.391211 13 6 0 -0.053175 1.918767 1.562470 14 1 0 -0.008953 3.004551 1.693811 15 1 0 -0.962063 1.640975 1.117583 16 6 0 0.078307 1.302458 2.962953 17 1 0 -0.290756 1.547536 3.963884 18 1 0 -0.214104 2.112696 2.286387 19 6 0 -1.522389 0.040447 0.805806 20 6 0 -1.157155 1.228028 -1.121560 21 8 0 -2.163286 0.866360 -0.184372 22 8 0 -2.261913 -0.217038 1.839071 23 8 0 -1.369072 2.095564 -1.980643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.894336 0.000000 3 C 2.052202 2.419719 0.000000 4 C 1.760399 3.369523 1.891643 0.000000 5 H 1.095479 2.050626 2.814419 2.534319 0.000000 6 H 2.521155 4.103344 2.526516 1.095479 2.951077 7 C 2.431058 1.274730 2.568691 3.650860 2.207809 8 H 3.244738 2.148262 3.589293 4.516073 2.686813 9 C 2.306720 2.089209 1.479892 2.754813 2.473266 10 H 3.059042 3.104481 2.194323 3.127012 3.042238 11 H 2.832775 3.510381 1.094063 1.886054 3.607050 12 H 2.664946 1.094063 3.509684 4.316181 2.552404 13 C 2.405736 2.209900 1.540806 2.768448 3.325862 14 H 3.479764 3.133164 2.181820 3.549948 4.398174 15 H 2.256280 2.667336 2.060162 2.479895 3.308201 16 C 2.752139 1.460030 2.591411 3.847767 3.313990 17 H 3.736872 2.305392 3.655149 4.893821 4.220431 18 H 2.906250 2.252699 2.225376 3.503549 3.736499 19 C 1.613284 2.777424 2.909156 2.322237 2.473407 20 C 2.731936 4.225153 2.744518 1.503641 3.692165 21 O 2.689409 3.992059 3.307961 2.379310 3.655990 22 O 2.548132 3.026892 3.891671 3.606832 3.140003 23 O 3.933751 5.330996 3.531208 2.489531 4.883614 6 7 8 9 10 6 H 0.000000 7 C 4.086126 0.000000 8 H 4.802483 1.081528 0.000000 9 C 3.042612 1.477794 2.309919 0.000000 10 H 3.029475 2.237979 2.709667 1.081528 0.000000 11 H 2.241468 3.555672 4.511699 2.237739 2.522919 12 H 5.050816 1.871176 2.280585 3.075547 4.016687 13 C 3.717867 2.979421 4.052897 2.567777 3.532220 14 H 4.429627 3.780142 4.830342 3.246903 4.102681 15 H 3.551721 3.611443 4.659247 3.237810 4.157463 16 C 4.759306 2.457727 3.366730 2.849555 3.922176 17 H 5.836333 3.262888 3.997095 3.861420 4.915022 18 H 4.465789 3.137425 4.160105 3.011855 4.026296 19 C 3.324832 3.756638 4.616801 3.690116 4.530034 20 C 2.257518 4.815108 5.770692 3.989887 4.481208 21 O 3.333402 4.892990 5.834732 4.465575 5.189119 22 O 4.599476 4.202637 4.958518 4.515853 5.460235 23 O 2.914001 5.862709 6.840152 4.866636 5.231412 11 12 13 14 15 11 H 0.000000 12 H 4.600253 0.000000 13 C 2.290261 3.089899 0.000000 14 H 2.584810 3.940655 1.094592 0.000000 15 H 2.612362 3.434368 1.049366 1.760624 0.000000 16 C 3.585285 1.909191 1.535734 2.124961 2.145310 17 H 4.605309 2.267233 2.441525 2.712109 2.925886 18 H 3.002310 2.930915 0.766527 1.090247 1.465629 19 C 3.514774 3.288156 2.501843 3.444554 1.724199 20 C 2.531892 5.094444 2.983271 3.521465 2.285246 21 O 3.498888 4.630363 2.934550 3.569395 1.933405 22 O 4.631741 3.121739 3.084914 3.933899 2.379573 23 O 2.973821 6.241477 3.783713 4.022162 3.157738 16 17 18 19 20 16 C 0.000000 17 H 1.094592 0.000000 18 H 1.095323 1.771800 0.000000 19 C 2.967858 3.709676 2.863206 0.000000 20 C 4.267921 5.168604 3.645009 2.293138 0.000000 21 O 3.888519 4.601999 3.384866 1.439907 1.421768 22 O 3.008090 3.393230 3.133891 1.296469 3.474772 23 O 5.211820 6.066341 4.420610 3.465733 1.239174 21 22 23 21 O 0.000000 22 O 2.297346 0.000000 23 O 2.316961 4.553625 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359672 0.028534 -1.057103 2 6 0 -1.983453 0.417206 -0.162240 3 6 0 -0.399841 -1.278561 0.524486 4 6 0 0.964748 -1.095766 -0.772740 5 1 0 -1.030658 -0.035842 -1.920648 6 1 0 1.102158 -2.000910 -1.374328 7 6 0 -2.645238 -0.608994 -0.528150 8 1 0 -3.518038 -0.708116 -1.159101 9 6 0 -1.662404 -1.647171 -0.153853 10 1 0 -1.736432 -2.654095 -0.541573 11 1 0 0.351359 -2.044998 0.737197 12 1 0 -2.634987 1.258772 -0.415701 13 6 0 -0.418771 0.023633 1.347902 14 1 0 -0.309984 -0.193479 2.415216 15 1 0 0.415552 0.553750 0.995694 16 6 0 -1.697950 0.860352 1.199302 17 1 0 -2.179915 1.661450 1.768586 18 1 0 -0.828610 0.515479 1.769426 19 6 0 0.648132 1.197269 -0.586915 20 6 0 2.147912 -0.465287 -0.091890 21 8 0 1.972655 0.945598 -0.081311 22 8 0 0.259241 2.427753 -0.462402 23 8 0 3.119201 -0.990763 0.470270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4598787 0.8097063 0.6543768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9649635532 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) = 0.743993931733 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 1.0158 ********************************************************************** 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 -- -1.63364 -1.48435 -1.40618 -1.33040 -1.32628 Alpha occ. eigenvalues -- -1.22702 -1.08779 -0.97807 -0.90386 -0.87265 Alpha occ. eigenvalues -- -0.84708 -0.78692 -0.69335 -0.68174 -0.66827 Alpha occ. eigenvalues -- -0.64585 -0.63414 -0.60524 -0.58149 -0.56820 Alpha occ. eigenvalues -- -0.55898 -0.54982 -0.54128 -0.52126 -0.50011 Alpha occ. eigenvalues -- -0.48015 -0.47464 -0.44719 -0.43681 -0.42040 Alpha occ. eigenvalues -- -0.41488 -0.36075 -0.34175 -0.29756 Alpha virt. eigenvalues -- -0.05060 0.00051 0.01066 0.02529 0.03615 Alpha virt. eigenvalues -- 0.04404 0.04859 0.05356 0.07062 0.08142 Alpha virt. eigenvalues -- 0.08611 0.10012 0.10559 0.11335 0.11892 Alpha virt. eigenvalues -- 0.12847 0.13175 0.14065 0.15205 0.15559 Alpha virt. eigenvalues -- 0.15647 0.17251 0.18345 0.18657 0.19159 Alpha virt. eigenvalues -- 0.19868 0.21395 0.22269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.962476 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.056328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289057 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828753 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821375 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.119354 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827879 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.182055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869905 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830511 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893078 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.068110 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.888029 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.875617 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.707248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.778979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.627298 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.767615 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676128 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.226436 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.299443 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264516 Mulliken charges: 1 1 C -0.139808 2 C 0.037524 3 C -0.056328 4 C -0.289057 5 H 0.171247 6 H 0.178625 7 C -0.119354 8 H 0.172121 9 C -0.182055 10 H 0.130095 11 H 0.169489 12 H 0.106922 13 C -0.068110 14 H 0.111971 15 H 0.124383 16 C -0.707248 17 H 0.221021 18 H 0.372702 19 C 0.232385 20 C 0.323872 21 O -0.226436 22 O -0.299443 23 O -0.264516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031439 2 C 0.144446 3 C 0.113160 4 C -0.110432 7 C 0.052767 9 C -0.051961 13 C 0.540945 16 C -0.486226 19 C 0.232385 20 C 0.323872 21 O -0.226436 22 O -0.299443 23 O -0.264516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1048 Y= -3.9192 Z= 0.2207 Tot= 5.0049 N-N= 4.759649635532D+02 E-N=-8.528698884540D+02 KE=-4.695577597935D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.145952677 -0.011640785 -0.058757830 2 6 -0.241433767 0.017525164 0.133582442 3 6 0.020912346 0.001046028 -0.023505302 4 6 0.027148275 -0.011886985 0.098716416 5 1 -0.023940379 -0.015428463 -0.034125247 6 1 -0.002140397 -0.001132161 0.010443152 7 6 0.229640023 0.057524405 -0.173385445 8 1 0.010391400 0.002807492 0.002156770 9 6 0.046749962 -0.030372222 0.040217275 10 1 0.011257509 0.005884774 -0.000977120 11 1 0.022602319 0.036796980 0.011466592 12 1 -0.034359637 -0.039955082 0.010108928 13 6 0.145923392 -0.042261906 -0.518419320 14 1 0.010350156 0.081697488 -0.039753963 15 1 -0.060890148 0.011362999 -0.026831627 16 6 0.055230700 -0.135344641 0.090101991 17 1 -0.001560764 -0.004333832 -0.008852705 18 1 -0.124539962 0.193433934 0.457232987 19 6 -0.051066077 -0.077110794 0.110283278 20 6 0.010630027 -0.011259463 0.005250843 21 8 0.037095228 -0.020458481 -0.006102523 22 8 0.060042972 0.026098956 -0.111132779 23 8 -0.002090502 -0.032993406 0.032283188 ------------------------------------------------------------------- Cartesian Forces: Max 0.518419320 RMS 0.110921460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.465089613 RMS 0.072576105 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00693 0.00750 0.00858 0.01014 0.01027 Eigenvalues --- 0.01112 0.01627 0.01912 0.02079 0.02429 Eigenvalues --- 0.02519 0.02595 0.02890 0.02926 0.03042 Eigenvalues --- 0.03350 0.04027 0.04398 0.05057 0.05532 Eigenvalues --- 0.06114 0.06339 0.06532 0.06858 0.07412 Eigenvalues --- 0.08021 0.08603 0.09843 0.10584 0.11536 Eigenvalues --- 0.12512 0.14434 0.14724 0.15356 0.15489 Eigenvalues --- 0.15713 0.16000 0.17986 0.19619 0.21030 Eigenvalues --- 0.21974 0.24701 0.24915 0.26154 0.29708 Eigenvalues --- 0.30830 0.33288 0.33629 0.34183 0.34187 Eigenvalues --- 0.34203 0.34284 0.34287 0.34345 0.34347 Eigenvalues --- 0.35810 0.35810 0.35915 0.37058 0.40133 Eigenvalues --- 0.61423 0.67212 0.873661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D84 D81 D78 D32 D38 1 0.33681 0.33230 0.30538 -0.27930 -0.26096 D35 D85 D82 D79 D6 1 -0.25154 0.18177 0.17727 0.15035 0.12888 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.11463 -0.11463 0.09316 0.03042 2 R2 -0.08200 -0.08200 -0.01033 0.00750 3 R3 0.00731 0.00731 -0.00212 0.00858 4 R4 -0.00798 -0.00798 0.01205 0.01014 5 R5 0.05439 0.05439 -0.00218 0.01027 6 R6 0.00691 0.00691 0.00165 0.01112 7 R7 0.00338 0.00338 0.01699 0.01627 8 R8 -0.10468 -0.10468 0.00307 0.01912 9 R9 0.03142 0.03142 -0.00691 0.02079 10 R10 0.00691 0.00691 0.00796 0.02429 11 R11 0.01059 0.01059 0.01450 0.02519 12 R12 0.00731 0.00731 -0.01742 0.02595 13 R13 -0.00187 -0.00187 -0.01505 0.02890 14 R14 0.00331 0.00331 0.00420 0.02926 15 R15 -0.01634 -0.01634 0.00469 0.00693 16 R16 0.00331 0.00331 -0.01653 0.03350 17 R17 0.00706 0.00706 0.01305 0.04027 18 R18 0.00737 0.00737 0.00562 0.04398 19 R19 0.00797 0.00797 0.00834 0.05057 20 R20 0.54039 0.54039 -0.02275 0.05532 21 R21 0.00706 0.00706 -0.00720 0.06114 22 R22 0.00727 0.00727 0.01331 0.06339 23 R23 -0.00799 -0.00799 0.00871 0.06532 24 R24 0.00390 0.00390 -0.03025 0.06858 25 R25 -0.00640 -0.00640 -0.01303 0.07412 26 R26 -0.00552 -0.00552 0.00060 0.08021 27 A1 -0.05663 -0.05663 -0.01643 0.08603 28 A2 0.06305 0.06305 -0.02701 0.09843 29 A3 0.01612 0.01612 0.02108 0.10584 30 A4 -0.02139 -0.02139 -0.00221 0.11536 31 A5 0.03340 0.03340 0.04111 0.12512 32 A6 -0.05779 -0.05779 0.04676 0.14434 33 A7 0.03429 0.03429 0.02395 0.14724 34 A8 -0.06690 -0.06690 -0.08569 0.15356 35 A9 0.02509 0.02509 -0.00005 0.15489 36 A10 0.04083 0.04083 0.01438 0.15713 37 A11 -0.08550 -0.08550 0.30051 0.16000 38 A12 0.02782 0.02782 0.05856 0.17986 39 A13 -0.00428 -0.00428 0.08460 0.19619 40 A14 0.08260 0.08260 -0.03933 0.21030 41 A15 -0.00184 -0.00184 0.02467 0.21974 42 A16 -0.00500 -0.00500 0.14424 0.24701 43 A17 -0.01785 -0.01785 0.00304 0.24915 44 A18 -0.00411 -0.00411 0.19944 0.26154 45 A19 0.09945 0.09945 0.05825 0.29708 46 A20 -0.01385 -0.01385 -0.01685 0.30830 47 A21 -0.00364 -0.00364 -0.00148 0.33288 48 A22 -0.00781 -0.00781 -0.00074 0.33629 49 A23 0.01273 0.01273 -0.00979 0.34183 50 A24 -0.02117 -0.02117 -0.00168 0.34187 51 A25 -0.03248 -0.03248 -0.05144 0.34203 52 A26 0.02698 0.02698 0.02601 0.34284 53 A27 0.01089 0.01089 0.03035 0.34287 54 A28 -0.00629 -0.00629 0.01669 0.34345 55 A29 -0.00162 -0.00162 0.00923 0.34347 56 A30 0.00663 0.00663 0.00567 0.35810 57 A31 0.00407 0.00407 -0.00126 0.35810 58 A32 0.00087 0.00087 0.05549 0.35915 59 A33 -0.01800 -0.01800 -0.02263 0.37058 60 A34 -0.00994 -0.00994 -0.00123 0.40133 61 A35 -0.00760 -0.00760 -0.07931 0.61423 62 A36 0.03104 0.03104 0.14347 0.67212 63 A37 -0.08244 -0.08244 -0.02215 0.87366 64 A38 0.03769 0.03769 0.000001000.00000 65 A39 -0.02423 -0.02423 0.000001000.00000 66 A40 0.01657 0.01657 0.000001000.00000 67 A41 0.00700 0.00700 0.000001000.00000 68 A42 -0.02083 -0.02083 0.000001000.00000 69 A43 0.00307 0.00307 0.000001000.00000 70 A44 -0.03449 -0.03449 0.000001000.00000 71 A45 0.04364 0.04364 0.000001000.00000 72 A46 -0.00592 -0.00592 0.000001000.00000 73 A47 -0.00005 -0.00005 0.000001000.00000 74 A48 0.01178 0.01178 0.000001000.00000 75 A49 -0.01156 -0.01156 0.000001000.00000 76 A50 0.00928 0.00928 0.000001000.00000 77 A51 -0.00738 -0.00738 0.000001000.00000 78 D1 0.05609 0.05609 0.000001000.00000 79 D2 0.00625 0.00625 0.000001000.00000 80 D3 -0.01019 -0.01019 0.000001000.00000 81 D4 0.06046 0.06046 0.000001000.00000 82 D5 0.01063 0.01063 0.000001000.00000 83 D6 -0.00581 -0.00581 0.000001000.00000 84 D7 0.01495 0.01495 0.000001000.00000 85 D8 -0.03489 -0.03489 0.000001000.00000 86 D9 -0.05132 -0.05132 0.000001000.00000 87 D10 -0.01116 -0.01116 0.000001000.00000 88 D11 0.03766 0.03766 0.000001000.00000 89 D12 -0.06348 -0.06348 0.000001000.00000 90 D13 -0.03071 -0.03071 0.000001000.00000 91 D14 0.01811 0.01811 0.000001000.00000 92 D15 -0.08303 -0.08303 0.000001000.00000 93 D16 0.03147 0.03147 0.000001000.00000 94 D17 0.08029 0.08029 0.000001000.00000 95 D18 -0.02085 -0.02085 0.000001000.00000 96 D19 -0.02932 -0.02932 0.000001000.00000 97 D20 -0.05321 -0.05321 0.000001000.00000 98 D21 0.01676 0.01676 0.000001000.00000 99 D22 -0.00713 -0.00713 0.000001000.00000 100 D23 0.05370 0.05370 0.000001000.00000 101 D24 0.02981 0.02981 0.000001000.00000 102 D25 0.01121 0.01121 0.000001000.00000 103 D26 0.03702 0.03702 0.000001000.00000 104 D27 -0.03183 -0.03183 0.000001000.00000 105 D28 -0.00601 -0.00601 0.000001000.00000 106 D29 -0.00204 -0.00204 0.000001000.00000 107 D30 0.02378 0.02378 0.000001000.00000 108 D31 -0.03500 -0.03500 0.000001000.00000 109 D32 0.07425 0.07425 0.000001000.00000 110 D33 0.11258 0.11258 0.000001000.00000 111 D34 -0.02634 -0.02634 0.000001000.00000 112 D35 0.08292 0.08292 0.000001000.00000 113 D36 0.12125 0.12125 0.000001000.00000 114 D37 0.01581 0.01581 0.000001000.00000 115 D38 0.12506 0.12506 0.000001000.00000 116 D39 0.16339 0.16339 0.000001000.00000 117 D40 -0.01000 -0.01000 0.000001000.00000 118 D41 -0.02310 -0.02310 0.000001000.00000 119 D42 0.00122 0.00122 0.000001000.00000 120 D43 0.00441 0.00441 0.000001000.00000 121 D44 -0.00869 -0.00869 0.000001000.00000 122 D45 0.01562 0.01562 0.000001000.00000 123 D46 0.01601 0.01601 0.000001000.00000 124 D47 0.00291 0.00291 0.000001000.00000 125 D48 0.02722 0.02722 0.000001000.00000 126 D49 0.10994 0.10994 0.000001000.00000 127 D50 0.10432 0.10432 0.000001000.00000 128 D51 0.01579 0.01579 0.000001000.00000 129 D52 0.01017 0.01017 0.000001000.00000 130 D53 0.09160 0.09160 0.000001000.00000 131 D54 0.08598 0.08598 0.000001000.00000 132 D55 -0.13627 -0.13627 0.000001000.00000 133 D56 -0.14546 -0.14546 0.000001000.00000 134 D57 -0.11661 -0.11661 0.000001000.00000 135 D58 -0.11719 -0.11719 0.000001000.00000 136 D59 -0.12639 -0.12639 0.000001000.00000 137 D60 -0.09753 -0.09753 0.000001000.00000 138 D61 -0.04139 -0.04139 0.000001000.00000 139 D62 -0.05059 -0.05059 0.000001000.00000 140 D63 -0.02173 -0.02173 0.000001000.00000 141 D64 0.02336 0.02336 0.000001000.00000 142 D65 0.02552 0.02552 0.000001000.00000 143 D66 -0.09059 -0.09059 0.000001000.00000 144 D67 -0.08843 -0.08843 0.000001000.00000 145 D68 -0.07323 -0.07323 0.000001000.00000 146 D69 -0.07107 -0.07107 0.000001000.00000 147 D70 -0.00773 -0.00773 0.000001000.00000 148 D71 -0.00076 -0.00076 0.000001000.00000 149 D72 0.00740 0.00740 0.000001000.00000 150 D73 0.01438 0.01438 0.000001000.00000 151 D74 -0.07265 -0.07265 0.000001000.00000 152 D75 -0.07218 -0.07218 0.000001000.00000 153 D76 -0.06854 -0.06854 0.000001000.00000 154 D77 0.01355 0.01355 0.000001000.00000 155 D78 -0.10438 -0.10438 0.000001000.00000 156 D79 0.27723 0.27723 0.000001000.00000 157 D80 0.02570 0.02570 0.000001000.00000 158 D81 -0.09223 -0.09223 0.000001000.00000 159 D82 0.28938 0.28938 0.000001000.00000 160 D83 0.02486 0.02486 0.000001000.00000 161 D84 -0.09306 -0.09306 0.000001000.00000 162 D85 0.28854 0.28854 0.000001000.00000 163 D86 0.14604 0.14604 0.000001000.00000 164 D87 -0.00751 -0.00751 0.000001000.00000 165 D88 0.01941 0.01941 0.000001000.00000 166 D89 0.05444 0.05444 0.000001000.00000 167 D90 0.03578 0.03578 0.000001000.00000 168 D91 -0.01132 -0.01132 0.000001000.00000 169 D92 -0.01437 -0.01437 0.000001000.00000 RFO step: Lambda0=1.096010189D-01 Lambda=-3.69410500D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.03323250 RMS(Int)= 0.00260749 Iteration 2 RMS(Cart)= 0.00193684 RMS(Int)= 0.00145086 Iteration 3 RMS(Cart)= 0.00002287 RMS(Int)= 0.00145075 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00145075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57978 0.04518 0.00000 0.05375 0.05358 3.63335 R2 3.32667 -0.05150 0.00000 0.01462 0.01461 3.34128 R3 2.07016 -0.00405 0.00000 -0.00341 -0.00341 2.06674 R4 3.04867 -0.03927 0.00000 -0.00953 -0.01036 3.03830 R5 2.40889 0.26996 0.00000 0.01826 0.01840 2.42729 R6 2.06748 0.03732 0.00000 0.00510 0.00510 2.07257 R7 2.75906 0.03158 0.00000 0.00709 0.00728 2.76633 R8 3.57469 0.01237 0.00000 0.04069 0.04061 3.61530 R9 2.79659 0.02285 0.00000 -0.01085 -0.01069 2.78590 R10 2.06748 0.01126 0.00000 -0.00017 -0.00017 2.06731 R11 2.91170 -0.03033 0.00000 -0.00911 -0.00852 2.90318 R12 2.07016 -0.00866 0.00000 -0.00435 -0.00435 2.06581 R13 2.84147 -0.03758 0.00000 -0.00720 -0.00717 2.83430 R14 2.04379 0.00506 0.00000 -0.00017 -0.00017 2.04362 R15 2.79263 -0.04539 0.00000 -0.00507 -0.00468 2.78794 R16 2.04379 0.00875 0.00000 0.00056 0.00056 2.04435 R17 2.06848 0.07669 0.00000 0.01301 0.01301 2.08149 R18 1.98301 0.06902 0.00000 0.01225 0.01256 1.99557 R19 2.90212 0.46509 0.00000 0.10305 0.10362 3.00574 R20 4.49674 0.04801 0.00000 -0.17912 -0.17960 4.31714 R21 2.06848 -0.00854 0.00000 -0.00423 -0.00423 2.06425 R22 2.06986 -0.10609 0.00000 -0.02406 -0.02406 2.04580 R23 2.72103 -0.04070 0.00000 -0.00515 -0.00530 2.71573 R24 2.44997 -0.14909 0.00000 -0.02266 -0.02272 2.42725 R25 2.68675 -0.02379 0.00000 -0.00267 -0.00286 2.68389 R26 2.34170 -0.04512 0.00000 -0.00331 -0.00331 2.33839 A1 2.34566 -0.01402 0.00000 0.01443 0.01412 2.35979 A2 1.42974 0.02283 0.00000 -0.01636 -0.01614 1.41360 A3 1.82260 -0.01591 0.00000 -0.00867 -0.00835 1.81425 A4 2.15390 -0.02510 0.00000 0.00129 0.00141 2.15531 A5 1.51639 0.03149 0.00000 -0.00354 -0.00342 1.51297 A6 2.28490 -0.00679 0.00000 0.01899 0.01843 2.30333 A7 1.71554 -0.06036 0.00000 -0.02400 -0.02377 1.69177 A8 2.16380 -0.03002 0.00000 0.01462 0.01367 2.17747 A9 1.91259 0.10885 0.00000 0.01660 0.01841 1.93100 A10 1.81684 0.06583 0.00000 0.00014 0.00065 1.81750 A11 2.23134 -0.04255 0.00000 0.01930 0.01679 2.24813 A12 1.66998 -0.05030 0.00000 -0.02074 -0.02027 1.64971 A13 1.90199 -0.01493 0.00000 -0.00154 -0.00187 1.90012 A14 1.27209 0.04543 0.00000 -0.01749 -0.01788 1.25421 A15 1.86886 -0.04343 0.00000 -0.00922 -0.00876 1.86010 A16 2.09487 -0.02151 0.00000 -0.00211 -0.00209 2.09277 A17 2.03195 0.05016 0.00000 0.01568 0.01536 2.04731 A18 2.09046 -0.02887 0.00000 -0.00446 -0.00438 2.08609 A19 1.19154 0.05752 0.00000 -0.02013 -0.01985 1.17169 A20 2.13336 -0.00417 0.00000 0.00384 0.00387 2.13723 A21 1.97941 -0.02380 0.00000 -0.00431 -0.00462 1.97480 A22 1.96843 -0.03835 0.00000 -0.00608 -0.00580 1.96263 A23 1.87301 0.00973 0.00000 -0.00247 -0.00294 1.87007 A24 2.09025 0.01593 0.00000 0.01081 0.01073 2.10098 A25 2.29189 -0.01298 0.00000 0.00566 0.00572 2.29761 A26 1.71891 0.05041 0.00000 0.00807 0.00792 1.72683 A27 2.23965 -0.03930 0.00000 -0.01595 -0.01590 2.22375 A28 2.10425 0.00385 0.00000 -0.00092 -0.00115 2.10311 A29 2.04274 -0.00213 0.00000 0.00212 0.00223 2.04497 A30 2.11500 -0.00552 0.00000 -0.00187 -0.00184 2.11316 A31 1.93075 -0.02776 0.00000 -0.00975 -0.00871 1.92204 A32 1.81091 0.00272 0.00000 0.00176 0.00217 1.81308 A33 2.00312 0.00770 0.00000 0.00762 0.00557 2.00869 A34 1.92672 0.00986 0.00000 0.00515 0.00430 1.93103 A35 1.86001 0.02838 0.00000 0.01244 0.01225 1.87226 A36 1.93321 -0.02223 0.00000 -0.01790 -0.01621 1.91701 A37 2.15470 -0.00520 0.00000 0.03008 0.03076 2.18545 A38 1.65866 -0.13320 0.00000 -0.04423 -0.04348 1.61517 A39 2.24086 -0.06444 0.00000 -0.01130 -0.01073 2.23013 A40 2.14722 0.32412 0.00000 0.08500 0.08350 2.23073 A41 2.36768 0.19608 0.00000 0.04763 0.04466 2.41233 A42 0.48857 0.45734 0.00000 0.12913 0.12947 0.61804 A43 1.88514 -0.25731 0.00000 -0.07121 -0.06968 1.81547 A44 2.15358 -0.02655 0.00000 0.00649 0.00667 2.16024 A45 2.12725 0.03108 0.00000 -0.00889 -0.00913 2.11813 A46 1.99116 -0.00601 0.00000 0.00064 0.00066 1.99182 A47 1.89913 0.01368 0.00000 0.00309 0.00319 1.90232 A48 2.27100 0.00390 0.00000 -0.00318 -0.00323 2.26777 A49 2.11070 -0.01694 0.00000 0.00021 0.00016 2.11086 A50 1.85899 0.00858 0.00000 -0.00229 -0.00238 1.85661 A51 0.78369 0.00141 0.00000 0.00399 0.00420 0.78790 D1 -1.31615 0.06254 0.00000 -0.00250 -0.00252 -1.31868 D2 2.99011 0.03936 0.00000 0.00988 0.00968 2.99979 D3 1.04408 0.03358 0.00000 0.01445 0.01244 1.05652 D4 0.94823 0.04158 0.00000 -0.01035 -0.01031 0.93793 D5 -1.02869 0.01840 0.00000 0.00203 0.00190 -1.02679 D6 -2.97472 0.01261 0.00000 0.00660 0.00466 -2.97006 D7 -3.06114 0.03901 0.00000 0.00545 0.00525 -3.05589 D8 1.24512 0.01583 0.00000 0.01783 0.01746 1.26258 D9 -0.70091 0.01004 0.00000 0.02240 0.02022 -0.68069 D10 0.02969 0.01751 0.00000 0.00567 0.00516 0.03485 D11 1.84440 0.00386 0.00000 -0.01374 -0.01391 1.83049 D12 -1.71861 -0.02254 0.00000 0.01448 0.01418 -1.70443 D13 -1.96372 0.02666 0.00000 0.01690 0.01627 -1.94744 D14 -0.14901 0.01301 0.00000 -0.00251 -0.00279 -0.15180 D15 2.57117 -0.01340 0.00000 0.02571 0.02530 2.59647 D16 1.90088 0.02320 0.00000 -0.00667 -0.00685 1.89403 D17 -2.56760 0.00956 0.00000 -0.02608 -0.02592 -2.59352 D18 0.15258 -0.01685 0.00000 0.00214 0.00217 0.15475 D19 2.27150 0.00445 0.00000 0.01067 0.01041 2.28192 D20 -0.70028 0.01608 0.00000 0.02394 0.02342 -0.67686 D21 -0.08803 0.01227 0.00000 -0.00178 -0.00185 -0.08988 D22 -3.05981 0.02389 0.00000 0.01149 0.01116 -3.04865 D23 -2.41001 0.01951 0.00000 -0.01366 -0.01400 -2.42401 D24 0.90139 0.03113 0.00000 -0.00039 -0.00099 0.90039 D25 -1.98943 0.02116 0.00000 0.00168 0.00222 -1.98720 D26 0.89020 0.01000 0.00000 -0.00970 -0.00918 0.88102 D27 0.24871 -0.01285 0.00000 0.00739 0.00730 0.25601 D28 3.12834 -0.02401 0.00000 -0.00399 -0.00410 3.12424 D29 2.14991 -0.04483 0.00000 -0.01071 -0.01120 2.13871 D30 -1.25365 -0.05600 0.00000 -0.02209 -0.02259 -1.27625 D31 -0.53062 -0.02040 0.00000 0.00658 0.00969 -0.52093 D32 2.44227 -0.00601 0.00000 -0.02960 -0.02812 2.41415 D33 -0.52953 -0.00538 0.00000 -0.04485 -0.05179 -0.58132 D34 1.52980 -0.02967 0.00000 0.00394 0.00756 1.53735 D35 -1.78050 -0.01528 0.00000 -0.03224 -0.03025 -1.81075 D36 1.53088 -0.01465 0.00000 -0.04750 -0.05392 1.47696 D37 -2.78489 -0.00450 0.00000 -0.00585 -0.00254 -2.78743 D38 0.18799 0.00988 0.00000 -0.04202 -0.04034 0.14765 D39 -2.78381 0.01051 0.00000 -0.05728 -0.06401 -2.84782 D40 1.05087 0.02444 0.00000 0.00805 0.00829 1.05916 D41 -0.99269 0.00472 0.00000 0.00776 0.00768 -0.98501 D42 2.95140 0.00645 0.00000 0.00023 0.00044 2.95183 D43 3.08597 0.01443 0.00000 0.00202 0.00237 3.08834 D44 1.04241 -0.00529 0.00000 0.00174 0.00176 1.04417 D45 -1.29668 -0.00356 0.00000 -0.00579 -0.00549 -1.30217 D46 -1.16080 0.00058 0.00000 -0.00428 -0.00371 -1.16452 D47 3.07882 -0.01914 0.00000 -0.00456 -0.00432 3.07450 D48 0.73972 -0.01740 0.00000 -0.01210 -0.01157 0.72816 D49 -1.66036 0.05263 0.00000 -0.02439 -0.02408 -1.68444 D50 1.26406 0.03273 0.00000 -0.02797 -0.02810 1.23596 D51 -3.06977 0.01229 0.00000 -0.00235 -0.00147 -3.07123 D52 -0.14535 -0.00761 0.00000 -0.00593 -0.00548 -0.15083 D53 0.45452 0.01879 0.00000 -0.02675 -0.02634 0.42818 D54 -2.90425 -0.00111 0.00000 -0.03033 -0.03036 -2.93461 D55 -2.18106 -0.00548 0.00000 0.04890 0.04929 -2.13177 D56 -0.11478 -0.00577 0.00000 0.05122 0.05134 -0.06344 D57 1.99699 -0.02707 0.00000 0.03457 0.03591 2.03289 D58 1.96977 0.01402 0.00000 0.04751 0.04827 2.01804 D59 -2.24713 0.01372 0.00000 0.04984 0.05032 -2.19681 D60 -0.13537 -0.00757 0.00000 0.03319 0.03488 -0.10048 D61 -0.79015 0.01886 0.00000 0.02264 0.02299 -0.76717 D62 1.27613 0.01857 0.00000 0.02497 0.02504 1.30117 D63 -2.89529 -0.00273 0.00000 0.00832 0.00960 -2.88568 D64 -0.18741 0.01892 0.00000 -0.00271 -0.00273 -0.19013 D65 2.87940 0.02831 0.00000 -0.00079 -0.00075 2.87865 D66 -1.46647 -0.04359 0.00000 0.02130 0.02113 -1.44534 D67 1.60034 -0.03421 0.00000 0.02321 0.02310 1.62344 D68 2.54421 -0.01178 0.00000 0.02302 0.02300 2.56720 D69 -0.67217 -0.00239 0.00000 0.02493 0.02497 -0.64720 D70 0.06085 -0.01440 0.00000 -0.00097 -0.00132 0.05954 D71 -2.85450 0.00584 0.00000 0.00225 0.00235 -2.85215 D72 2.95189 -0.02002 0.00000 -0.00734 -0.00758 2.94431 D73 0.03654 0.00022 0.00000 -0.00411 -0.00391 0.03263 D74 1.83015 -0.01346 0.00000 0.02377 0.02371 1.85386 D75 -2.38398 -0.03969 0.00000 0.01582 0.01679 -2.36718 D76 -0.32800 -0.01223 0.00000 0.02332 0.02451 -0.30349 D77 -0.51035 -0.03170 0.00000 -0.01242 -0.01570 -0.52605 D78 2.82066 0.00036 0.00000 0.03936 0.04058 2.86123 D79 2.63318 -0.00695 0.00000 -0.10487 -0.10002 2.53316 D80 -2.65401 -0.02222 0.00000 -0.01413 -0.01737 -2.67139 D81 0.67700 0.00984 0.00000 0.03765 0.03890 0.71590 D82 0.48952 0.00252 0.00000 -0.10658 -0.10170 0.38782 D83 1.53289 -0.03894 0.00000 -0.01787 -0.02079 1.51210 D84 -1.41929 -0.00688 0.00000 0.03391 0.03549 -1.38380 D85 -1.60677 -0.01420 0.00000 -0.11032 -0.10511 -1.71188 D86 -1.88450 0.01270 0.00000 -0.04997 -0.05066 -1.93516 D87 -0.00620 -0.00480 0.00000 0.00063 0.00068 -0.00552 D88 2.97756 -0.01208 0.00000 -0.01261 -0.01241 2.96515 D89 1.60953 0.02439 0.00000 -0.01548 -0.01597 1.59356 D90 -1.37689 0.03731 0.00000 -0.00400 -0.00480 -1.38169 D91 0.11856 -0.00700 0.00000 0.00208 0.00211 0.12067 D92 -2.95637 -0.01626 0.00000 0.00057 0.00054 -2.95584 Item Value Threshold Converged? Maximum Force 0.465090 0.000450 NO RMS Force 0.072576 0.000300 NO Maximum Displacement 0.285541 0.001800 NO RMS Displacement 0.033259 0.001200 NO Predicted change in Energy=-1.738982D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044192 -0.340550 0.747663 2 6 0 0.678925 0.067246 2.516150 3 6 0 1.011723 1.443093 0.548000 4 6 0 0.100371 0.468901 -0.823300 5 1 0 0.565611 -1.277562 0.962728 6 1 0 0.771707 0.148805 -1.624479 7 6 0 1.918428 -0.190513 2.299242 8 1 0 2.571481 -0.959261 2.689188 9 6 0 2.108522 0.611036 1.075337 10 1 0 2.960824 0.449627 0.428905 11 1 0 1.140722 1.981617 -0.395464 12 1 0 0.438368 -0.511979 3.415879 13 6 0 -0.062321 1.906928 1.543742 14 1 0 -0.043130 3.004194 1.638041 15 1 0 -0.968557 1.586711 1.106300 16 6 0 0.071865 1.304519 3.009691 17 1 0 -0.310505 1.508675 4.012364 18 1 0 -0.212889 2.178305 2.437489 19 6 0 -1.512630 0.058540 0.793034 20 6 0 -1.155320 1.224487 -1.142469 21 8 0 -2.156554 0.877631 -0.196773 22 8 0 -2.232046 -0.173010 1.831604 23 8 0 -1.366796 2.084806 -2.006380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.922688 0.000000 3 C 2.038961 2.424318 0.000000 4 C 1.768132 3.412913 1.913132 0.000000 5 H 1.093674 2.057782 2.788005 2.540959 0.000000 6 H 2.528993 4.142471 2.540168 1.093179 2.961526 7 C 2.437759 1.284468 2.560787 3.672931 2.190446 8 H 3.246461 2.159960 3.576147 4.525881 2.665613 9 C 2.296595 2.101285 1.474236 2.767254 2.441323 10 H 3.038541 3.116067 2.190925 3.122592 3.000865 11 H 2.810974 3.515049 1.093972 1.885122 3.577385 12 H 2.702617 1.096759 3.517921 4.364287 2.572986 13 C 2.386680 2.208947 1.536299 2.774397 3.297400 14 H 3.462326 3.149301 2.176681 3.536453 4.377218 15 H 2.206493 2.647762 2.062482 2.472946 3.252436 16 C 2.797104 1.463881 2.638647 3.923122 3.331814 17 H 3.768782 2.301162 3.708693 4.963225 4.222674 18 H 3.044049 2.293052 2.368624 3.694989 3.837187 19 C 1.607801 2.787851 2.889530 2.320066 2.476499 20 C 2.731440 4.253134 2.757091 1.499846 3.695092 21 O 2.686858 4.007070 3.303394 2.377668 3.660530 22 O 2.526709 3.000013 3.844667 3.591760 3.130794 23 O 3.931664 5.358059 3.548803 2.482621 4.884190 6 7 8 9 10 6 H 0.000000 7 C 4.101913 0.000000 8 H 4.803615 1.081438 0.000000 9 C 3.047907 1.475317 2.298843 0.000000 10 H 3.016473 2.234845 2.691734 1.081826 0.000000 11 H 2.237376 3.547452 4.495655 2.231230 2.517807 12 H 5.094404 1.881700 2.297457 3.086861 4.026100 13 C 3.718094 2.982181 4.057585 2.571245 3.536382 14 H 4.411489 3.806711 4.863134 3.267024 4.124507 15 H 3.543056 3.593928 4.638898 3.228207 4.146307 16 C 4.827110 2.479850 3.387551 2.893202 3.967038 17 H 5.898681 3.284840 4.018376 3.909422 4.966323 18 H 4.646277 3.189502 4.202427 3.114601 4.134634 19 C 3.327268 3.755375 4.616413 3.673920 4.505256 20 C 2.258951 4.826544 5.774027 3.993451 4.473507 21 O 3.338299 4.896580 5.835859 4.458723 5.173221 22 O 4.590274 4.176772 4.942420 4.475177 5.414901 23 O 2.909836 5.874364 6.842859 4.873070 5.228070 11 12 13 14 15 11 H 0.000000 12 H 4.608433 0.000000 13 C 2.283290 3.099467 0.000000 14 H 2.565601 3.969385 1.101478 0.000000 15 H 2.619218 3.423170 1.056011 1.774379 0.000000 16 C 3.632630 1.897097 1.590569 2.187131 2.187466 17 H 4.664621 2.235990 2.512826 2.818773 2.980660 18 H 3.145882 2.935815 0.946098 1.161907 1.641062 19 C 3.485833 3.318312 2.466474 3.398579 1.652107 20 C 2.530429 5.131636 2.979279 3.483613 2.285399 21 O 3.482857 4.660031 2.911126 3.515020 1.900560 22 O 4.580155 3.123450 3.019389 3.863087 2.284532 23 O 2.982171 6.277165 3.786378 3.984867 3.177336 16 17 18 19 20 16 C 0.000000 17 H 1.092355 0.000000 18 H 1.082591 1.714108 0.000000 19 C 2.996106 3.729890 2.981101 0.000000 20 C 4.330453 5.231327 3.822833 2.287636 0.000000 21 O 3.928040 4.639284 3.522631 1.437104 1.420253 22 O 2.979763 3.357991 3.157971 1.284447 3.457955 23 O 5.276321 6.137830 4.592191 3.458864 1.237422 21 22 23 21 O 0.000000 22 O 2.285577 0.000000 23 O 2.314230 4.536134 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347890 -0.014802 -1.057727 2 6 0 -2.002686 0.397299 -0.169723 3 6 0 -0.390054 -1.261365 0.555240 4 6 0 1.002736 -1.113035 -0.747913 5 1 0 -1.028837 -0.120245 -1.907030 6 1 0 1.147443 -2.038511 -1.311468 7 6 0 -2.635550 -0.663806 -0.521003 8 1 0 -3.493867 -0.809373 -1.162572 9 6 0 -1.634267 -1.670868 -0.121231 10 1 0 -1.683115 -2.685354 -0.493761 11 1 0 0.375197 -2.007624 0.788183 12 1 0 -2.676066 1.216143 -0.450678 13 6 0 -0.411745 0.067018 1.326695 14 1 0 -0.259009 -0.116642 2.401960 15 1 0 0.400089 0.608031 0.922480 16 6 0 -1.751119 0.911835 1.177464 17 1 0 -2.249506 1.743986 1.679834 18 1 0 -0.950931 0.638685 1.853550 19 6 0 0.638092 1.174118 -0.611260 20 6 0 2.165559 -0.443224 -0.078035 21 8 0 1.963682 0.962464 -0.098148 22 8 0 0.220383 2.383941 -0.503331 23 8 0 3.143453 -0.937420 0.497036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4705364 0.8041445 0.6519999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4085291693 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.014319 0.001810 -0.006424 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.615779092458 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0131 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 -0.144576983 -0.011671609 -0.064391899 2 6 -0.217323263 0.022334661 0.143048482 3 6 0.017694329 0.002437053 -0.014554514 4 6 0.025652405 -0.013370586 0.094863675 5 1 -0.024058179 -0.016585908 -0.034076062 6 1 -0.001663889 -0.001392943 0.009676760 7 6 0.208746767 0.059010104 -0.172265896 8 1 0.009274184 0.002472058 0.003034682 9 6 0.048452698 -0.030256394 0.041971689 10 1 0.011382935 0.005764472 -0.001125358 11 1 0.021595779 0.036253636 0.010713250 12 1 -0.032562304 -0.040337052 0.007767133 13 6 0.067998248 0.014167573 -0.238607614 14 1 0.005626986 0.058807061 -0.037132766 15 1 -0.046234134 0.020903956 -0.009230243 16 6 0.051777811 -0.117351790 0.035915734 17 1 -0.008308954 -0.007937363 -0.006578303 18 1 -0.038461232 0.139807560 0.203245210 19 6 -0.042010969 -0.079256463 0.099797287 20 6 0.012150122 -0.012475851 0.005042642 21 8 0.033336627 -0.020025996 -0.010994372 22 8 0.044802794 0.018087480 -0.095430320 23 8 -0.003291777 -0.029383660 0.029310804 ------------------------------------------------------------------- Cartesian Forces: Max 0.238607614 RMS 0.073740991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238957534 RMS 0.043435954 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 --- -0.23612 0.00659 0.00757 0.00862 0.00972 Eigenvalues --- 0.01042 0.01108 0.01528 0.01877 0.02032 Eigenvalues --- 0.02358 0.02417 0.02508 0.02837 0.02926 Eigenvalues --- 0.03259 0.03917 0.04354 0.05002 0.05519 Eigenvalues --- 0.06087 0.06396 0.06495 0.06806 0.07389 Eigenvalues --- 0.08119 0.08544 0.09390 0.10435 0.11597 Eigenvalues --- 0.12544 0.14358 0.14606 0.15103 0.15473 Eigenvalues --- 0.15663 0.17978 0.19457 0.20792 0.21826 Eigenvalues --- 0.21955 0.24915 0.25173 0.29505 0.30801 Eigenvalues --- 0.32767 0.33336 0.33727 0.34181 0.34187 Eigenvalues --- 0.34225 0.34286 0.34336 0.34347 0.35696 Eigenvalues --- 0.35810 0.35810 0.37033 0.40127 0.61158 Eigenvalues --- 0.66393 0.87347 1.363971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D82 D85 D79 D39 1 0.53576 0.27988 0.27928 0.27048 0.19015 D86 D36 D56 D33 D55 1 0.14938 0.14675 -0.14445 0.14043 -0.13564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11315 -0.11315 0.08555 -0.23612 2 R2 -0.08016 -0.08016 0.01538 0.00659 3 R3 0.00722 0.00722 -0.00962 0.00757 4 R4 -0.00626 -0.00626 -0.00578 0.00862 5 R5 0.05445 0.05445 -0.02745 0.00972 6 R6 0.00696 0.00696 0.01343 0.01042 7 R7 0.00180 0.00180 0.00840 0.01108 8 R8 -0.10227 -0.10227 0.02138 0.01528 9 R9 0.03033 0.03033 -0.00492 0.01877 10 R10 0.00687 0.00687 -0.01537 0.02032 11 R11 0.00842 0.00842 0.02283 0.02358 12 R12 0.00720 0.00720 0.01565 0.02417 13 R13 -0.00250 -0.00250 -0.00689 0.02508 14 R14 0.00329 0.00329 -0.00599 0.02837 15 R15 -0.01756 -0.01756 -0.00460 0.02926 16 R16 0.00330 0.00330 -0.01743 0.03259 17 R17 0.00725 0.00725 0.01123 0.03917 18 R18 0.00679 0.00679 0.00245 0.04354 19 R19 0.00817 0.00817 0.01867 0.05002 20 R20 0.53576 0.53576 -0.00698 0.05519 21 R21 0.00695 0.00695 -0.02224 0.06087 22 R22 0.00682 0.00682 -0.00017 0.06396 23 R23 -0.00732 -0.00732 -0.01279 0.06495 24 R24 0.00351 0.00351 -0.02108 0.06806 25 R25 -0.00596 -0.00596 -0.02025 0.07389 26 R26 -0.00555 -0.00555 0.00470 0.08119 27 A1 -0.05590 -0.05590 -0.02677 0.08544 28 A2 0.06150 0.06150 -0.04750 0.09390 29 A3 0.01470 0.01470 0.02254 0.10435 30 A4 -0.02059 -0.02059 0.00731 0.11597 31 A5 0.03226 0.03226 0.01009 0.12544 32 A6 -0.05559 -0.05559 0.02008 0.14358 33 A7 0.03294 0.03294 -0.00267 0.14606 34 A8 -0.06274 -0.06274 -0.00444 0.15103 35 A9 0.01973 0.01973 0.02077 0.15473 36 A10 0.03922 0.03922 0.01930 0.15663 37 A11 -0.07779 -0.07779 -0.01957 0.17978 38 A12 0.02520 0.02520 0.01987 0.19457 39 A13 -0.00347 -0.00347 -0.00607 0.20792 40 A14 0.08284 0.08284 -0.00041 0.21826 41 A15 -0.00474 -0.00474 -0.02607 0.21955 42 A16 -0.00490 -0.00490 0.00690 0.24915 43 A17 -0.01606 -0.01606 0.01672 0.25173 44 A18 -0.00336 -0.00336 -0.01656 0.29505 45 A19 0.09861 0.09861 -0.01748 0.30801 46 A20 -0.01324 -0.01324 0.05922 0.32767 47 A21 -0.00222 -0.00222 -0.00623 0.33336 48 A22 -0.00951 -0.00951 0.00078 0.33727 49 A23 0.01429 0.01429 -0.00709 0.34181 50 A24 -0.02027 -0.02027 0.00151 0.34187 51 A25 -0.03416 -0.03416 0.02232 0.34225 52 A26 0.02832 0.02832 -0.00022 0.34286 53 A27 0.01117 0.01117 0.00621 0.34336 54 A28 -0.00582 -0.00582 -0.00047 0.34347 55 A29 -0.00215 -0.00215 0.02377 0.35696 56 A30 0.00634 0.00634 0.00130 0.35810 57 A31 0.00292 0.00292 -0.00031 0.35810 58 A32 -0.00079 -0.00079 -0.01290 0.37033 59 A33 -0.01255 -0.01255 -0.00162 0.40127 60 A34 -0.00836 -0.00836 -0.05021 0.61158 61 A35 -0.00622 -0.00622 0.08963 0.66393 62 A36 0.02526 0.02526 -0.01407 0.87347 63 A37 -0.08258 -0.08258 0.22285 1.36397 64 A38 0.03664 0.03664 0.000001000.00000 65 A39 -0.02355 -0.02355 0.000001000.00000 66 A40 0.00662 0.00662 0.000001000.00000 67 A41 0.01434 0.01434 0.000001000.00000 68 A42 -0.04520 -0.04520 0.000001000.00000 69 A43 0.01001 0.01001 0.000001000.00000 70 A44 -0.03449 -0.03449 0.000001000.00000 71 A45 0.04466 0.04466 0.000001000.00000 72 A46 -0.00694 -0.00694 0.000001000.00000 73 A47 -0.00074 -0.00074 0.000001000.00000 74 A48 0.01204 0.01204 0.000001000.00000 75 A49 -0.01120 -0.01120 0.000001000.00000 76 A50 0.00979 0.00979 0.000001000.00000 77 A51 -0.00759 -0.00759 0.000001000.00000 78 D1 0.05677 0.05677 0.000001000.00000 79 D2 0.00621 0.00621 0.000001000.00000 80 D3 -0.00409 -0.00409 0.000001000.00000 81 D4 0.06233 0.06233 0.000001000.00000 82 D5 0.01177 0.01177 0.000001000.00000 83 D6 0.00147 0.00147 0.000001000.00000 84 D7 0.01692 0.01692 0.000001000.00000 85 D8 -0.03365 -0.03365 0.000001000.00000 86 D9 -0.04395 -0.04395 0.000001000.00000 87 D10 -0.00923 -0.00923 0.000001000.00000 88 D11 0.03778 0.03778 0.000001000.00000 89 D12 -0.06207 -0.06207 0.000001000.00000 90 D13 -0.02854 -0.02854 0.000001000.00000 91 D14 0.01848 0.01848 0.000001000.00000 92 D15 -0.08137 -0.08137 0.000001000.00000 93 D16 0.03194 0.03194 0.000001000.00000 94 D17 0.07896 0.07896 0.000001000.00000 95 D18 -0.02090 -0.02090 0.000001000.00000 96 D19 -0.02906 -0.02906 0.000001000.00000 97 D20 -0.05112 -0.05112 0.000001000.00000 98 D21 0.01721 0.01721 0.000001000.00000 99 D22 -0.00485 -0.00485 0.000001000.00000 100 D23 0.05424 0.05424 0.000001000.00000 101 D24 0.03218 0.03218 0.000001000.00000 102 D25 0.01141 0.01141 0.000001000.00000 103 D26 0.03683 0.03683 0.000001000.00000 104 D27 -0.02929 -0.02929 0.000001000.00000 105 D28 -0.00386 -0.00386 0.000001000.00000 106 D29 0.00121 0.00121 0.000001000.00000 107 D30 0.02664 0.02664 0.000001000.00000 108 D31 -0.04524 -0.04524 0.000001000.00000 109 D32 0.06782 0.06782 0.000001000.00000 110 D33 0.14043 0.14043 0.000001000.00000 111 D34 -0.03893 -0.03893 0.000001000.00000 112 D35 0.07413 0.07413 0.000001000.00000 113 D36 0.14675 0.14675 0.000001000.00000 114 D37 0.00447 0.00447 0.000001000.00000 115 D38 0.11753 0.11753 0.000001000.00000 116 D39 0.19015 0.19015 0.000001000.00000 117 D40 -0.01054 -0.01054 0.000001000.00000 118 D41 -0.02277 -0.02277 0.000001000.00000 119 D42 0.00033 0.00033 0.000001000.00000 120 D43 0.00306 0.00306 0.000001000.00000 121 D44 -0.00918 -0.00918 0.000001000.00000 122 D45 0.01393 0.01393 0.000001000.00000 123 D46 0.01460 0.01460 0.000001000.00000 124 D47 0.00236 0.00236 0.000001000.00000 125 D48 0.02547 0.02547 0.000001000.00000 126 D49 0.10934 0.10934 0.000001000.00000 127 D50 0.10209 0.10209 0.000001000.00000 128 D51 0.01471 0.01471 0.000001000.00000 129 D52 0.00745 0.00745 0.000001000.00000 130 D53 0.08883 0.08883 0.000001000.00000 131 D54 0.08158 0.08158 0.000001000.00000 132 D55 -0.13564 -0.13564 0.000001000.00000 133 D56 -0.14445 -0.14445 0.000001000.00000 134 D57 -0.12074 -0.12074 0.000001000.00000 135 D58 -0.11642 -0.11642 0.000001000.00000 136 D59 -0.12523 -0.12523 0.000001000.00000 137 D60 -0.10152 -0.10152 0.000001000.00000 138 D61 -0.04228 -0.04228 0.000001000.00000 139 D62 -0.05108 -0.05108 0.000001000.00000 140 D63 -0.02738 -0.02738 0.000001000.00000 141 D64 0.02333 0.02333 0.000001000.00000 142 D65 0.02447 0.02447 0.000001000.00000 143 D66 -0.09003 -0.09003 0.000001000.00000 144 D67 -0.08890 -0.08890 0.000001000.00000 145 D68 -0.07257 -0.07257 0.000001000.00000 146 D69 -0.07144 -0.07144 0.000001000.00000 147 D70 -0.00615 -0.00615 0.000001000.00000 148 D71 0.00256 0.00256 0.000001000.00000 149 D72 0.00745 0.00745 0.000001000.00000 150 D73 0.01615 0.01615 0.000001000.00000 151 D74 -0.07257 -0.07257 0.000001000.00000 152 D75 -0.07362 -0.07362 0.000001000.00000 153 D76 -0.07070 -0.07070 0.000001000.00000 154 D77 0.02174 0.02174 0.000001000.00000 155 D78 -0.10499 -0.10499 0.000001000.00000 156 D79 0.27048 0.27048 0.000001000.00000 157 D80 0.03115 0.03115 0.000001000.00000 158 D81 -0.09558 -0.09558 0.000001000.00000 159 D82 0.27988 0.27988 0.000001000.00000 160 D83 0.03054 0.03054 0.000001000.00000 161 D84 -0.09619 -0.09619 0.000001000.00000 162 D85 0.27928 0.27928 0.000001000.00000 163 D86 0.14938 0.14938 0.000001000.00000 164 D87 -0.00796 -0.00796 0.000001000.00000 165 D88 0.01788 0.01788 0.000001000.00000 166 D89 0.05663 0.05663 0.000001000.00000 167 D90 0.03995 0.03995 0.000001000.00000 168 D91 -0.01130 -0.01130 0.000001000.00000 169 D92 -0.01341 -0.01341 0.000001000.00000 RFO step: Lambda0=2.773604449D-02 Lambda=-1.21199638D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.03831805 RMS(Int)= 0.00248849 Iteration 2 RMS(Cart)= 0.00177100 RMS(Int)= 0.00102203 Iteration 3 RMS(Cart)= 0.00001817 RMS(Int)= 0.00102193 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00102193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63335 0.03932 0.00000 0.09154 0.09136 3.72471 R2 3.34128 -0.05633 0.00000 -0.04760 -0.04699 3.29430 R3 2.06674 -0.00396 0.00000 -0.00552 -0.00552 2.06122 R4 3.03830 -0.03529 0.00000 -0.04455 -0.04510 2.99321 R5 2.42729 0.23896 0.00000 0.08452 0.08456 2.51186 R6 2.07257 0.03482 0.00000 0.02359 0.02359 2.09617 R7 2.76633 0.00186 0.00000 -0.00773 -0.00794 2.75840 R8 3.61530 0.02563 0.00000 0.08358 0.08355 3.69885 R9 2.78590 0.03017 0.00000 0.00090 0.00070 2.78660 R10 2.06731 0.01115 0.00000 0.00639 0.00639 2.07369 R11 2.90318 -0.00393 0.00000 0.01032 0.01066 2.91385 R12 2.06581 -0.00771 0.00000 -0.00797 -0.00797 2.05784 R13 2.83430 -0.03472 0.00000 -0.02625 -0.02611 2.80819 R14 2.04362 0.00494 0.00000 0.00259 0.00259 2.04621 R15 2.78794 -0.05151 0.00000 -0.04069 -0.04097 2.74697 R16 2.04435 0.00878 0.00000 0.00560 0.00560 2.04996 R17 2.08149 0.05550 0.00000 0.02905 0.02905 2.11054 R18 1.99557 0.05202 0.00000 0.03461 0.03510 2.03068 R19 3.00574 0.23297 0.00000 0.05593 0.05624 3.06198 R20 4.31714 0.04670 0.00000 -0.06632 -0.06616 4.25098 R21 2.06425 -0.00461 0.00000 -0.00373 -0.00373 2.06052 R22 2.04580 0.01553 0.00000 0.08024 0.08024 2.12604 R23 2.71573 -0.03620 0.00000 -0.02149 -0.02178 2.69396 R24 2.42725 -0.12119 0.00000 -0.05247 -0.05262 2.37464 R25 2.68389 -0.02266 0.00000 -0.01467 -0.01493 2.66896 R26 2.33839 -0.04033 0.00000 -0.01210 -0.01210 2.32629 A1 2.35979 -0.03107 0.00000 -0.04607 -0.04639 2.31340 A2 1.41360 0.02832 0.00000 0.01760 0.01716 1.43076 A3 1.81425 -0.01406 0.00000 -0.00686 -0.00652 1.80773 A4 2.15531 -0.01838 0.00000 -0.00833 -0.00850 2.14681 A5 1.51297 0.03335 0.00000 0.02991 0.03010 1.54307 A6 2.30333 -0.01177 0.00000 -0.00009 -0.00024 2.30309 A7 1.69177 -0.02896 0.00000 -0.00721 -0.00633 1.68544 A8 2.17747 -0.03475 0.00000 -0.03528 -0.03564 2.14183 A9 1.93100 0.06949 0.00000 0.02844 0.02853 1.95953 A10 1.81750 0.04969 0.00000 0.03741 0.03763 1.85513 A11 2.24813 -0.04836 0.00000 -0.04310 -0.04425 2.20388 A12 1.64971 -0.01880 0.00000 0.00845 0.00967 1.65939 A13 1.90012 -0.01321 0.00000 -0.02053 -0.02062 1.87950 A14 1.25421 0.04109 0.00000 0.03384 0.03386 1.28807 A15 1.86010 -0.03320 0.00000 -0.01623 -0.01626 1.84384 A16 2.09277 -0.02130 0.00000 -0.01816 -0.01826 2.07451 A17 2.04731 0.04169 0.00000 0.03512 0.03523 2.08254 A18 2.08609 -0.02264 0.00000 -0.01953 -0.01928 2.06680 A19 1.17169 0.05581 0.00000 0.04698 0.04774 1.21943 A20 2.13723 -0.00115 0.00000 0.00005 0.00079 2.13802 A21 1.97480 -0.02335 0.00000 -0.02040 -0.02119 1.95360 A22 1.96263 -0.03223 0.00000 -0.02682 -0.02684 1.93579 A23 1.87007 0.00615 0.00000 0.00186 0.00180 1.87187 A24 2.10098 0.01318 0.00000 0.01205 0.01182 2.11280 A25 2.29761 -0.00922 0.00000 -0.00675 -0.00652 2.29110 A26 1.72683 0.02969 0.00000 0.03655 0.03644 1.76327 A27 2.22375 -0.02078 0.00000 -0.02720 -0.02740 2.19636 A28 2.10311 -0.00227 0.00000 -0.01913 -0.01929 2.08381 A29 2.04497 0.00315 0.00000 0.01436 0.01435 2.05932 A30 2.11316 -0.00262 0.00000 0.00426 0.00430 2.11746 A31 1.92204 -0.01771 0.00000 -0.01984 -0.01855 1.90349 A32 1.81308 0.00571 0.00000 0.01606 0.01493 1.82801 A33 2.00869 -0.01145 0.00000 -0.03046 -0.03161 1.97708 A34 1.93103 0.00534 0.00000 0.00526 0.00522 1.93625 A35 1.87226 0.03165 0.00000 0.06011 0.05990 1.93216 A36 1.91701 -0.01472 0.00000 -0.03354 -0.03248 1.88453 A37 2.18545 0.00611 0.00000 0.04865 0.04938 2.23483 A38 1.61517 -0.05720 0.00000 0.00435 0.00512 1.62029 A39 2.23013 -0.03900 0.00000 -0.02404 -0.02395 2.20618 A40 2.23073 0.16288 0.00000 0.05551 0.05267 2.28340 A41 2.41233 0.09289 0.00000 0.00465 0.00095 2.41329 A42 0.61804 0.21956 0.00000 0.05813 0.05961 0.67765 A43 1.81547 -0.12226 0.00000 -0.02838 -0.02568 1.78979 A44 2.16024 -0.02849 0.00000 -0.01720 -0.01718 2.14306 A45 2.11813 0.03104 0.00000 0.01388 0.01357 2.13170 A46 1.99182 -0.00409 0.00000 -0.00125 -0.00136 1.99046 A47 1.90232 0.01507 0.00000 0.01463 0.01481 1.91713 A48 2.26777 0.00373 0.00000 0.00041 0.00029 2.26806 A49 2.11086 -0.01824 0.00000 -0.01424 -0.01436 2.09650 A50 1.85661 0.00723 0.00000 -0.00112 -0.00140 1.85520 A51 0.78790 0.01511 0.00000 0.04964 0.04999 0.83789 D1 -1.31868 0.05245 0.00000 0.05453 0.05443 -1.26425 D2 2.99979 0.02629 0.00000 0.02697 0.02634 3.02614 D3 1.05652 0.01394 0.00000 0.01368 0.01252 1.06904 D4 0.93793 0.03792 0.00000 0.03371 0.03390 0.97183 D5 -1.02679 0.01176 0.00000 0.00615 0.00581 -1.02097 D6 -2.97006 -0.00059 0.00000 -0.00714 -0.00801 -2.97807 D7 -3.05589 0.03111 0.00000 0.03694 0.03689 -3.01900 D8 1.26258 0.00496 0.00000 0.00938 0.00880 1.27138 D9 -0.68069 -0.00740 0.00000 -0.00391 -0.00503 -0.68572 D10 0.03485 0.00912 0.00000 -0.01601 -0.01629 0.01856 D11 1.83049 0.00118 0.00000 -0.02261 -0.02217 1.80833 D12 -1.70443 -0.02640 0.00000 -0.04239 -0.04190 -1.74633 D13 -1.94744 0.01879 0.00000 0.01678 0.01595 -1.93149 D14 -0.15180 0.01085 0.00000 0.01018 0.01007 -0.14173 D15 2.59647 -0.01674 0.00000 -0.00959 -0.00967 2.58680 D16 1.89403 0.01594 0.00000 -0.00596 -0.00701 1.88701 D17 -2.59352 0.00800 0.00000 -0.01256 -0.01289 -2.60641 D18 0.15475 -0.01959 0.00000 -0.03234 -0.03263 0.12212 D19 2.28192 -0.00819 0.00000 -0.00764 -0.00749 2.27443 D20 -0.67686 0.00282 0.00000 0.02428 0.02437 -0.65250 D21 -0.08988 0.01680 0.00000 0.03279 0.03310 -0.05677 D22 -3.04865 0.02781 0.00000 0.06471 0.06496 -2.98370 D23 -2.42401 0.01491 0.00000 0.01025 0.01006 -2.41395 D24 0.90039 0.02592 0.00000 0.04216 0.04192 0.94231 D25 -1.98720 0.02015 0.00000 0.01501 0.01497 -1.97223 D26 0.88102 0.01716 0.00000 0.02216 0.02203 0.90305 D27 0.25601 -0.01220 0.00000 -0.01319 -0.01334 0.24267 D28 3.12424 -0.01519 0.00000 -0.00604 -0.00628 3.11796 D29 2.13871 -0.01758 0.00000 0.01058 0.00979 2.14850 D30 -1.27625 -0.02057 0.00000 0.01773 0.01685 -1.25940 D31 -0.52093 -0.01484 0.00000 -0.00926 -0.00678 -0.52771 D32 2.41415 -0.01363 0.00000 -0.06690 -0.06589 2.34826 D33 -0.58132 -0.02158 0.00000 -0.09749 -0.10122 -0.68255 D34 1.53735 -0.02356 0.00000 -0.02556 -0.02313 1.51422 D35 -1.81075 -0.02235 0.00000 -0.08320 -0.08224 -1.89299 D36 1.47696 -0.03030 0.00000 -0.11379 -0.11758 1.35939 D37 -2.78743 0.00649 0.00000 0.01465 0.01665 -2.77078 D38 0.14765 0.00769 0.00000 -0.04299 -0.04246 0.10519 D39 -2.84782 -0.00026 0.00000 -0.07358 -0.07779 -2.92561 D40 1.05916 0.02731 0.00000 0.02628 0.02686 1.08602 D41 -0.98501 0.00629 0.00000 0.00753 0.00807 -0.97694 D42 2.95183 0.00981 0.00000 0.01185 0.01255 2.96439 D43 3.08834 0.01603 0.00000 0.01822 0.01844 3.10678 D44 1.04417 -0.00500 0.00000 -0.00053 -0.00035 1.04382 D45 -1.30217 -0.00147 0.00000 0.00380 0.00414 -1.29803 D46 -1.16452 0.00613 0.00000 0.00670 0.00707 -1.15745 D47 3.07450 -0.01490 0.00000 -0.01205 -0.01172 3.06277 D48 0.72816 -0.01137 0.00000 -0.00772 -0.00724 0.72092 D49 -1.68444 0.04033 0.00000 0.01814 0.01892 -1.66552 D50 1.23596 0.03141 0.00000 0.01628 0.01641 1.25238 D51 -3.07123 0.00392 0.00000 -0.00666 -0.00583 -3.07706 D52 -0.15083 -0.00501 0.00000 -0.00852 -0.00834 -0.15916 D53 0.42818 0.01507 0.00000 0.00487 0.00504 0.43321 D54 -2.93461 0.00615 0.00000 0.00301 0.00253 -2.93208 D55 -2.13177 -0.00947 0.00000 0.02230 0.02262 -2.10915 D56 -0.06344 -0.00858 0.00000 0.02777 0.02786 -0.03558 D57 2.03289 -0.02925 0.00000 -0.01968 -0.01906 2.01384 D58 2.01804 0.00613 0.00000 0.03843 0.03934 2.05737 D59 -2.19681 0.00702 0.00000 0.04391 0.04457 -2.15224 D60 -0.10048 -0.01365 0.00000 -0.00355 -0.00235 -0.10283 D61 -0.76717 0.01703 0.00000 0.04968 0.05000 -0.71717 D62 1.30117 0.01792 0.00000 0.05515 0.05523 1.35640 D63 -2.88568 -0.00276 0.00000 0.00770 0.00832 -2.87737 D64 -0.19013 0.01964 0.00000 0.02729 0.02731 -0.16282 D65 2.87865 0.02797 0.00000 0.03999 0.04005 2.91870 D66 -1.44534 -0.03977 0.00000 -0.02142 -0.02165 -1.46699 D67 1.62344 -0.03143 0.00000 -0.00871 -0.00891 1.61454 D68 2.56720 -0.01067 0.00000 0.00517 0.00529 2.57249 D69 -0.64720 -0.00233 0.00000 0.01788 0.01803 -0.62916 D70 0.05954 -0.00067 0.00000 0.01004 0.00945 0.06898 D71 -2.85215 0.00787 0.00000 0.01085 0.01090 -2.84124 D72 2.94431 -0.00145 0.00000 0.02062 0.01977 2.96408 D73 0.03263 0.00709 0.00000 0.02143 0.02122 0.05385 D74 1.85386 -0.02276 0.00000 -0.02232 -0.02279 1.83107 D75 -2.36718 -0.03774 0.00000 -0.03406 -0.03363 -2.40081 D76 -0.30349 -0.00464 0.00000 0.02234 0.02281 -0.28069 D77 -0.52605 -0.03024 0.00000 -0.02708 -0.02929 -0.55535 D78 2.86123 0.00197 0.00000 0.04790 0.04802 2.90926 D79 2.53316 -0.00351 0.00000 -0.13726 -0.13412 2.39903 D80 -2.67139 -0.02365 0.00000 -0.02653 -0.02839 -2.69978 D81 0.71590 0.00855 0.00000 0.04844 0.04892 0.76483 D82 0.38782 0.00308 0.00000 -0.13672 -0.13322 0.25460 D83 1.51210 -0.04067 0.00000 -0.04977 -0.05135 1.46074 D84 -1.38380 -0.00847 0.00000 0.02520 0.02596 -1.35784 D85 -1.71188 -0.01395 0.00000 -0.15996 -0.15618 -1.86806 D86 -1.93516 0.02029 0.00000 -0.00675 -0.00717 -1.94232 D87 -0.00552 -0.00964 0.00000 -0.02367 -0.02359 -0.02910 D88 2.96515 -0.01634 0.00000 -0.05191 -0.05149 2.91366 D89 1.59356 0.01495 0.00000 -0.02063 -0.02111 1.57245 D90 -1.38169 0.02784 0.00000 0.01018 0.00993 -1.37176 D91 0.12067 -0.00528 0.00000 -0.00315 -0.00321 0.11747 D92 -2.95584 -0.01364 0.00000 -0.01508 -0.01506 -2.97090 Item Value Threshold Converged? Maximum Force 0.238958 0.000450 NO RMS Force 0.043436 0.000300 NO Maximum Displacement 0.187141 0.001800 NO RMS Displacement 0.038717 0.001200 NO Predicted change in Energy=-1.398417D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014237 -0.378980 0.717949 2 6 0 0.651428 0.059597 2.520590 3 6 0 1.032998 1.465814 0.571689 4 6 0 0.096953 0.447237 -0.813057 5 1 0 0.498151 -1.319575 0.924049 6 1 0 0.784526 0.135197 -1.597727 7 6 0 1.935462 -0.175360 2.269852 8 1 0 2.607892 -0.938180 2.641895 9 6 0 2.136975 0.627811 1.075130 10 1 0 2.992751 0.470188 0.427387 11 1 0 1.173714 2.020858 -0.364423 12 1 0 0.394505 -0.540931 3.417129 13 6 0 -0.060709 1.940963 1.549250 14 1 0 -0.048465 3.056768 1.595951 15 1 0 -0.980979 1.584469 1.124099 16 6 0 0.084984 1.303910 3.031951 17 1 0 -0.317878 1.468802 4.031674 18 1 0 -0.139373 2.277336 2.514413 19 6 0 -1.543629 0.028859 0.776965 20 6 0 -1.150707 1.186808 -1.136582 21 8 0 -2.164076 0.843925 -0.214494 22 8 0 -2.243448 -0.148209 1.805534 23 8 0 -1.364845 2.034942 -2.002733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.971034 0.000000 3 C 2.126349 2.433363 0.000000 4 C 1.743266 3.401605 1.957346 0.000000 5 H 1.090751 2.115314 2.858079 2.510005 0.000000 6 H 2.502950 4.121161 2.557078 1.088960 2.925360 7 C 2.500238 1.329217 2.528171 3.643086 2.277340 8 H 3.299975 2.199551 3.541925 4.490088 2.747265 9 C 2.401858 2.149203 1.474606 2.785596 2.549683 10 H 3.138071 3.167314 2.202891 3.150378 3.110138 11 H 2.888248 3.527411 1.097352 1.958819 3.643493 12 H 2.734752 1.109245 3.539947 4.354249 2.613900 13 C 2.464823 2.233871 1.541943 2.799387 3.366646 14 H 3.546325 3.213696 2.179406 3.554450 4.461235 15 H 2.225911 2.634421 2.091731 2.491547 3.265168 16 C 2.862966 1.459680 2.641559 3.939305 3.390669 17 H 3.806215 2.282277 3.714347 4.968612 4.254208 18 H 3.209199 2.354522 2.409813 3.804888 3.984152 19 C 1.583937 2.803471 2.957362 2.322654 2.451280 20 C 2.680026 4.230036 2.786504 1.486031 3.639628 21 O 2.643247 4.002864 3.350540 2.372318 3.614480 22 O 2.491079 2.989113 3.855197 3.562169 3.108935 23 O 3.879855 5.331773 3.563876 2.464344 4.825930 6 7 8 9 10 6 H 0.000000 7 C 4.047131 0.000000 8 H 4.738270 1.082808 0.000000 9 C 3.035779 1.453635 2.264696 0.000000 10 H 3.014890 2.220196 2.652483 1.084790 0.000000 11 H 2.286531 3.513266 4.455415 2.222782 2.518023 12 H 5.075239 1.955616 2.378629 3.144379 4.088007 13 C 3.725410 2.997130 4.074895 2.603646 3.570067 14 H 4.407838 3.851851 4.910177 3.308660 4.159920 15 H 3.553271 3.593797 4.641924 3.261783 4.185399 16 C 4.825886 2.488635 3.397672 2.914949 3.991737 17 H 5.889309 3.299217 4.035490 3.933793 4.994837 18 H 4.727796 3.221873 4.231224 3.158200 4.175125 19 C 3.327278 3.791370 4.652768 3.740921 4.571184 20 C 2.250259 4.794135 5.737554 4.001624 4.486400 21 O 3.333150 4.900727 5.840080 4.495428 5.210044 22 O 4.564113 4.204713 4.985885 4.508192 5.449723 23 O 2.897043 5.833733 6.796666 4.869907 5.229014 11 12 13 14 15 11 H 0.000000 12 H 4.633580 0.000000 13 C 2.278668 3.139425 0.000000 14 H 2.531777 4.056642 1.116849 0.000000 15 H 2.654964 3.415738 1.074587 1.805517 0.000000 16 C 3.637953 1.909870 1.620329 2.269893 2.203382 17 H 4.674964 2.219050 2.539981 2.920097 2.984473 18 H 3.174536 3.007083 1.025123 1.208036 1.766732 19 C 3.557356 3.324378 2.540003 3.474836 1.690266 20 C 2.587431 5.109701 2.995085 3.489760 2.301656 21 O 3.542385 4.653262 2.956085 3.556711 1.933897 22 O 4.592445 3.116129 3.032271 3.890212 2.249523 23 O 3.021347 6.253426 3.784995 3.965792 3.182351 16 17 18 19 20 16 C 0.000000 17 H 1.090382 0.000000 18 H 1.125051 1.728488 0.000000 19 C 3.059918 3.764177 3.169592 0.000000 20 C 4.349404 5.242518 3.942311 2.270881 0.000000 21 O 3.976087 4.672137 3.687957 1.425580 1.412351 22 O 3.005719 3.358310 3.288299 1.256603 3.410630 23 O 5.290034 6.150669 4.686699 3.432646 1.231018 21 22 23 21 O 0.000000 22 O 2.251919 0.000000 23 O 2.292399 4.476716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281869 0.032866 -1.098622 2 6 0 -1.983687 0.455352 -0.198457 3 6 0 -0.449907 -1.268296 0.574729 4 6 0 0.983975 -1.113479 -0.748607 5 1 0 -0.938119 -0.053034 -1.965626 6 1 0 1.102047 -2.042524 -1.304277 7 6 0 -2.624750 -0.652281 -0.557628 8 1 0 -3.471242 -0.806289 -1.215052 9 6 0 -1.676197 -1.670894 -0.138427 10 1 0 -1.735739 -2.686282 -0.515536 11 1 0 0.289283 -2.037136 0.832920 12 1 0 -2.630286 1.302639 -0.505763 13 6 0 -0.434744 0.057833 1.361330 14 1 0 -0.259165 -0.161249 2.442314 15 1 0 0.384769 0.613778 0.944125 16 6 0 -1.783943 0.933626 1.166103 17 1 0 -2.269976 1.793415 1.628129 18 1 0 -1.059376 0.605658 1.961828 19 6 0 0.690225 1.186732 -0.616459 20 6 0 2.141296 -0.472870 -0.071469 21 8 0 1.989255 0.931178 -0.087787 22 8 0 0.297037 2.369815 -0.459083 23 8 0 3.101884 -0.983556 0.504617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4497713 0.8015769 0.6516487 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 474.0327435880 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.003961 0.006192 0.008584 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.483923176995 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.0103 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 -0.116000785 0.009315921 -0.065095815 2 6 -0.142374419 0.005074167 0.126541900 3 6 0.012439721 0.003566423 -0.018317659 4 6 0.031225102 -0.018683905 0.108174949 5 1 -0.020803882 -0.012638642 -0.027467644 6 1 -0.000609773 -0.002031113 0.006793550 7 6 0.135094637 0.062793213 -0.150385791 8 1 0.005339647 0.001805698 0.004590821 9 6 0.023367134 -0.028717553 0.038662525 10 1 0.009020392 0.006741783 -0.000415840 11 1 0.017512592 0.030703086 0.011769301 12 1 -0.024703505 -0.033949037 -0.003768640 13 6 0.033420713 0.004784084 -0.168095008 14 1 0.001443754 0.037942833 -0.031917970 15 1 -0.029684496 0.024284665 -0.000088256 16 6 0.033404049 -0.081666332 -0.002968000 17 1 -0.013945485 -0.008017753 -0.007205323 18 1 0.009304969 0.105122635 0.151336676 19 6 -0.012557902 -0.064757150 0.073663848 20 6 0.011553327 -0.013108564 0.003205707 21 8 0.027043353 -0.015855691 -0.011379523 22 8 0.016106341 0.004141740 -0.055157174 23 8 -0.005595486 -0.016850506 0.017523365 ------------------------------------------------------------------- Cartesian Forces: Max 0.168095008 RMS 0.055253615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158606864 RMS 0.031474143 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 --- -0.15176 -0.00538 0.00716 0.00796 0.00872 Eigenvalues --- 0.01053 0.01109 0.01654 0.01954 0.02066 Eigenvalues --- 0.02379 0.02414 0.02623 0.02873 0.02951 Eigenvalues --- 0.03311 0.03925 0.04318 0.04901 0.05629 Eigenvalues --- 0.05980 0.06460 0.06545 0.06871 0.07561 Eigenvalues --- 0.08075 0.08384 0.09703 0.11512 0.12345 Eigenvalues --- 0.13333 0.13987 0.14554 0.14988 0.15231 Eigenvalues --- 0.15685 0.17745 0.19677 0.21067 0.21425 Eigenvalues --- 0.21953 0.24929 0.25580 0.29474 0.30859 Eigenvalues --- 0.32660 0.33294 0.33796 0.34181 0.34188 Eigenvalues --- 0.34286 0.34313 0.34346 0.34652 0.35809 Eigenvalues --- 0.35810 0.36174 0.37124 0.40103 0.62402 Eigenvalues --- 0.69284 0.87474 1.300671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D82 D85 D79 D39 1 0.53549 0.26837 0.26757 0.25977 0.20316 D36 D33 D86 D56 D55 1 0.15894 0.15418 0.15280 -0.14402 -0.13574 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11064 -0.11064 0.06416 -0.15176 2 R2 -0.07946 -0.07946 -0.06329 -0.00538 3 R3 0.00707 0.00707 -0.00176 0.00716 4 R4 -0.00770 -0.00770 0.00090 0.00796 5 R5 0.05810 0.05810 0.00313 0.00872 6 R6 0.00763 0.00763 -0.00104 0.01053 7 R7 0.00329 0.00329 0.00257 0.01109 8 R8 -0.09884 -0.09884 0.01086 0.01654 9 R9 0.02752 0.02752 0.00450 0.01954 10 R10 0.00706 0.00706 -0.01123 0.02066 11 R11 0.00738 0.00738 -0.01788 0.02379 12 R12 0.00699 0.00699 0.00179 0.02414 13 R13 -0.00310 -0.00310 0.01349 0.02623 14 R14 0.00337 0.00337 -0.00176 0.02873 15 R15 -0.02152 -0.02152 -0.00515 0.02951 16 R16 0.00346 0.00346 -0.01306 0.03311 17 R17 0.00813 0.00813 0.01183 0.03925 18 R18 0.00792 0.00792 0.00369 0.04318 19 R19 0.01067 0.01067 -0.01917 0.04901 20 R20 0.53549 0.53549 -0.00795 0.05629 21 R21 0.00684 0.00684 -0.01751 0.05980 22 R22 0.00870 0.00870 -0.00703 0.06460 23 R23 -0.00843 -0.00843 -0.01085 0.06545 24 R24 0.00095 0.00095 -0.00693 0.06871 25 R25 -0.00694 -0.00694 0.01036 0.07561 26 R26 -0.00591 -0.00591 0.00064 0.08075 27 A1 -0.05885 -0.05885 -0.02367 0.08384 28 A2 0.06147 0.06147 -0.02386 0.09703 29 A3 0.01574 0.01574 0.00916 0.11512 30 A4 -0.01895 -0.01895 0.02259 0.12345 31 A5 0.03389 0.03389 0.03636 0.13333 32 A6 -0.05533 -0.05533 -0.02365 0.13987 33 A7 0.03227 0.03227 0.00306 0.14554 34 A8 -0.06136 -0.06136 0.00304 0.14988 35 A9 0.01680 0.01680 -0.01662 0.15231 36 A10 0.04113 0.04113 0.01407 0.15685 37 A11 -0.07294 -0.07294 -0.01333 0.17745 38 A12 0.02563 0.02563 0.01735 0.19677 39 A13 -0.00343 -0.00343 -0.00531 0.21067 40 A14 0.08430 0.08430 -0.01992 0.21425 41 A15 -0.00531 -0.00531 -0.01399 0.21953 42 A16 -0.00568 -0.00568 0.00569 0.24929 43 A17 -0.01569 -0.01569 0.01579 0.25580 44 A18 -0.00329 -0.00329 -0.02194 0.29474 45 A19 0.10200 0.10200 -0.00965 0.30859 46 A20 -0.01325 -0.01325 0.04071 0.32660 47 A21 -0.00465 -0.00465 -0.00083 0.33294 48 A22 -0.01154 -0.01154 -0.00069 0.33796 49 A23 0.01537 0.01537 -0.00168 0.34181 50 A24 -0.02063 -0.02063 0.00059 0.34188 51 A25 -0.03649 -0.03649 -0.00015 0.34286 52 A26 0.03215 0.03215 0.00435 0.34313 53 A27 0.00936 0.00936 0.00072 0.34346 54 A28 -0.00635 -0.00635 0.01760 0.34652 55 A29 -0.00220 -0.00220 0.00042 0.35809 56 A30 0.00660 0.00660 -0.00003 0.35810 57 A31 0.00103 0.00103 0.02709 0.36174 58 A32 0.00048 0.00048 -0.01760 0.37124 59 A33 -0.00951 -0.00951 -0.00071 0.40103 60 A34 -0.00775 -0.00775 -0.01851 0.62402 61 A35 -0.00400 -0.00400 0.08460 0.69284 62 A36 0.01991 0.01991 -0.01411 0.87474 63 A37 -0.08344 -0.08344 0.13351 1.30067 64 A38 0.03795 0.03795 0.000001000.00000 65 A39 -0.02300 -0.02300 0.000001000.00000 66 A40 0.00447 0.00447 0.000001000.00000 67 A41 0.02222 0.02222 0.000001000.00000 68 A42 -0.07114 -0.07114 0.000001000.00000 69 A43 0.01236 0.01236 0.000001000.00000 70 A44 -0.03511 -0.03511 0.000001000.00000 71 A45 0.04686 0.04686 0.000001000.00000 72 A46 -0.00828 -0.00828 0.000001000.00000 73 A47 0.00014 0.00014 0.000001000.00000 74 A48 0.01184 0.01184 0.000001000.00000 75 A49 -0.01189 -0.01189 0.000001000.00000 76 A50 0.00963 0.00963 0.000001000.00000 77 A51 -0.00911 -0.00911 0.000001000.00000 78 D1 0.05717 0.05717 0.000001000.00000 79 D2 0.00646 0.00646 0.000001000.00000 80 D3 -0.00022 -0.00022 0.000001000.00000 81 D4 0.06256 0.06256 0.000001000.00000 82 D5 0.01185 0.01185 0.000001000.00000 83 D6 0.00517 0.00517 0.000001000.00000 84 D7 0.01816 0.01816 0.000001000.00000 85 D8 -0.03255 -0.03255 0.000001000.00000 86 D9 -0.03923 -0.03923 0.000001000.00000 87 D10 -0.00876 -0.00876 0.000001000.00000 88 D11 0.03864 0.03864 0.000001000.00000 89 D12 -0.06181 -0.06181 0.000001000.00000 90 D13 -0.02851 -0.02851 0.000001000.00000 91 D14 0.01889 0.01889 0.000001000.00000 92 D15 -0.08156 -0.08156 0.000001000.00000 93 D16 0.03035 0.03035 0.000001000.00000 94 D17 0.07775 0.07775 0.000001000.00000 95 D18 -0.02270 -0.02270 0.000001000.00000 96 D19 -0.02968 -0.02968 0.000001000.00000 97 D20 -0.04923 -0.04923 0.000001000.00000 98 D21 0.01849 0.01849 0.000001000.00000 99 D22 -0.00106 -0.00106 0.000001000.00000 100 D23 0.05424 0.05424 0.000001000.00000 101 D24 0.03469 0.03469 0.000001000.00000 102 D25 0.01059 0.01059 0.000001000.00000 103 D26 0.03545 0.03545 0.000001000.00000 104 D27 -0.02759 -0.02759 0.000001000.00000 105 D28 -0.00273 -0.00273 0.000001000.00000 106 D29 0.00227 0.00227 0.000001000.00000 107 D30 0.02713 0.02713 0.000001000.00000 108 D31 -0.05122 -0.05122 0.000001000.00000 109 D32 0.06568 0.06568 0.000001000.00000 110 D33 0.15418 0.15418 0.000001000.00000 111 D34 -0.04646 -0.04646 0.000001000.00000 112 D35 0.07044 0.07044 0.000001000.00000 113 D36 0.15894 0.15894 0.000001000.00000 114 D37 -0.00225 -0.00225 0.000001000.00000 115 D38 0.11465 0.11465 0.000001000.00000 116 D39 0.20316 0.20316 0.000001000.00000 117 D40 -0.01008 -0.01008 0.000001000.00000 118 D41 -0.02224 -0.02224 0.000001000.00000 119 D42 0.00183 0.00183 0.000001000.00000 120 D43 0.00249 0.00249 0.000001000.00000 121 D44 -0.00967 -0.00967 0.000001000.00000 122 D45 0.01441 0.01441 0.000001000.00000 123 D46 0.01443 0.01443 0.000001000.00000 124 D47 0.00227 0.00227 0.000001000.00000 125 D48 0.02635 0.02635 0.000001000.00000 126 D49 0.10927 0.10927 0.000001000.00000 127 D50 0.10062 0.10062 0.000001000.00000 128 D51 0.01408 0.01408 0.000001000.00000 129 D52 0.00543 0.00543 0.000001000.00000 130 D53 0.08834 0.08834 0.000001000.00000 131 D54 0.07969 0.07969 0.000001000.00000 132 D55 -0.13574 -0.13574 0.000001000.00000 133 D56 -0.14402 -0.14402 0.000001000.00000 134 D57 -0.12464 -0.12464 0.000001000.00000 135 D58 -0.11630 -0.11630 0.000001000.00000 136 D59 -0.12458 -0.12458 0.000001000.00000 137 D60 -0.10520 -0.10520 0.000001000.00000 138 D61 -0.04188 -0.04188 0.000001000.00000 139 D62 -0.05015 -0.05015 0.000001000.00000 140 D63 -0.03077 -0.03077 0.000001000.00000 141 D64 0.02447 0.02447 0.000001000.00000 142 D65 0.02553 0.02553 0.000001000.00000 143 D66 -0.09172 -0.09172 0.000001000.00000 144 D67 -0.09065 -0.09065 0.000001000.00000 145 D68 -0.07242 -0.07242 0.000001000.00000 146 D69 -0.07136 -0.07136 0.000001000.00000 147 D70 -0.00611 -0.00611 0.000001000.00000 148 D71 0.00407 0.00407 0.000001000.00000 149 D72 0.00706 0.00706 0.000001000.00000 150 D73 0.01724 0.01724 0.000001000.00000 151 D74 -0.07323 -0.07323 0.000001000.00000 152 D75 -0.07559 -0.07559 0.000001000.00000 153 D76 -0.07240 -0.07240 0.000001000.00000 154 D77 0.02650 0.02650 0.000001000.00000 155 D78 -0.10331 -0.10331 0.000001000.00000 156 D79 0.25977 0.25977 0.000001000.00000 157 D80 0.03510 0.03510 0.000001000.00000 158 D81 -0.09471 -0.09471 0.000001000.00000 159 D82 0.26837 0.26837 0.000001000.00000 160 D83 0.03430 0.03430 0.000001000.00000 161 D84 -0.09552 -0.09552 0.000001000.00000 162 D85 0.26757 0.26757 0.000001000.00000 163 D86 0.15280 0.15280 0.000001000.00000 164 D87 -0.00831 -0.00831 0.000001000.00000 165 D88 0.01643 0.01643 0.000001000.00000 166 D89 0.05498 0.05498 0.000001000.00000 167 D90 0.04084 0.04084 0.000001000.00000 168 D91 -0.01125 -0.01125 0.000001000.00000 169 D92 -0.01309 -0.01309 0.000001000.00000 RFO step: Lambda0=2.349066151D-02 Lambda=-1.07127710D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.04877393 RMS(Int)= 0.00718130 Iteration 2 RMS(Cart)= 0.00562013 RMS(Int)= 0.00319809 Iteration 3 RMS(Cart)= 0.00013737 RMS(Int)= 0.00319638 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00319638 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00319638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72471 0.01891 0.00000 0.00544 0.00466 3.72937 R2 3.29430 -0.06009 0.00000 -0.11113 -0.11063 3.18366 R3 2.06122 -0.00406 0.00000 -0.00784 -0.00784 2.05338 R4 2.99321 -0.03505 0.00000 -0.05768 -0.05820 2.93500 R5 2.51186 0.15861 0.00000 0.02596 0.02562 2.53748 R6 2.09617 0.02106 0.00000 0.00248 0.00248 2.09865 R7 2.75840 -0.00431 0.00000 -0.01135 -0.01247 2.74592 R8 3.69885 0.00833 0.00000 -0.00212 -0.00147 3.69738 R9 2.78660 0.01100 0.00000 -0.03054 -0.02943 2.75717 R10 2.07369 0.00774 0.00000 0.00177 0.00177 2.07546 R11 2.91385 -0.00800 0.00000 -0.02106 -0.01979 2.89406 R12 2.05784 -0.00470 0.00000 -0.00393 -0.00393 2.05390 R13 2.80819 -0.02421 0.00000 -0.01168 -0.01150 2.79669 R14 2.04621 0.00362 0.00000 0.00113 0.00113 2.04734 R15 2.74697 -0.05125 0.00000 -0.05528 -0.05419 2.69278 R16 2.04996 0.00638 0.00000 0.00289 0.00289 2.05285 R17 2.11054 0.03659 0.00000 0.01014 0.01014 2.12067 R18 2.03068 0.03542 0.00000 0.01306 0.01300 2.04368 R19 3.06198 0.15596 0.00000 0.03623 0.03666 3.09864 R20 4.25098 0.04423 0.00000 0.04023 0.03917 4.29015 R21 2.06052 -0.00267 0.00000 -0.00233 -0.00233 2.05819 R22 2.12604 0.01948 0.00000 0.05030 0.05030 2.17633 R23 2.69396 -0.02596 0.00000 -0.01068 -0.01126 2.68269 R24 2.37464 -0.07043 0.00000 -0.00678 -0.00645 2.36819 R25 2.66896 -0.01745 0.00000 -0.00668 -0.00731 2.66164 R26 2.32629 -0.02297 0.00000 0.00010 0.00010 2.32639 A1 2.31340 -0.02649 0.00000 -0.02949 -0.03097 2.28243 A2 1.43076 0.02272 0.00000 0.01076 0.01030 1.44106 A3 1.80773 -0.01413 0.00000 -0.01066 -0.01000 1.79773 A4 2.14681 -0.01567 0.00000 -0.02211 -0.02183 2.12498 A5 1.54307 0.03277 0.00000 0.05456 0.05546 1.59853 A6 2.30309 -0.01222 0.00000 -0.01916 -0.01989 2.28320 A7 1.68544 -0.01869 0.00000 -0.01444 -0.01323 1.67221 A8 2.14183 -0.03202 0.00000 -0.05751 -0.05921 2.08262 A9 1.95953 0.05221 0.00000 0.02441 0.02624 1.98577 A10 1.85513 0.03839 0.00000 0.04170 0.04260 1.89772 A11 2.20388 -0.04179 0.00000 -0.04231 -0.04680 2.15708 A12 1.65939 -0.00631 0.00000 0.03575 0.03835 1.69774 A13 1.87950 -0.01309 0.00000 -0.03848 -0.03876 1.84074 A14 1.28807 0.03389 0.00000 0.05121 0.05095 1.33902 A15 1.84384 -0.02327 0.00000 -0.00500 -0.00502 1.83883 A16 2.07451 -0.01496 0.00000 -0.00538 -0.00489 2.06962 A17 2.08254 0.02944 0.00000 0.01624 0.01589 2.09843 A18 2.06680 -0.01592 0.00000 -0.01368 -0.01345 2.05336 A19 1.21943 0.04744 0.00000 0.05731 0.05860 1.27803 A20 2.13802 -0.00073 0.00000 -0.00483 -0.00413 2.13389 A21 1.95360 -0.01873 0.00000 -0.01808 -0.01946 1.93414 A22 1.93579 -0.02373 0.00000 -0.01907 -0.01873 1.91706 A23 1.87187 0.00249 0.00000 0.00469 0.00416 1.87603 A24 2.11280 0.00947 0.00000 0.00602 0.00557 2.11838 A25 2.29110 -0.01043 0.00000 -0.01462 -0.01413 2.27697 A26 1.76327 0.02431 0.00000 0.03310 0.03228 1.79555 A27 2.19636 -0.01405 0.00000 -0.01345 -0.01335 2.18300 A28 2.08381 -0.00253 0.00000 -0.00285 -0.00237 2.08144 A29 2.05932 0.00188 0.00000 0.00111 0.00076 2.06008 A30 2.11746 -0.00085 0.00000 0.00294 0.00258 2.12003 A31 1.90349 -0.01291 0.00000 -0.02506 -0.02190 1.88159 A32 1.82801 0.00820 0.00000 0.03323 0.03216 1.86017 A33 1.97708 -0.01293 0.00000 -0.02473 -0.02845 1.94863 A34 1.93625 0.00301 0.00000 0.00291 0.00194 1.93819 A35 1.93216 0.02595 0.00000 0.04716 0.04624 1.97840 A36 1.88453 -0.01231 0.00000 -0.03464 -0.03063 1.85389 A37 2.23483 0.00603 0.00000 0.03395 0.03460 2.26943 A38 1.62029 -0.03745 0.00000 0.00669 0.00808 1.62838 A39 2.20618 -0.02822 0.00000 -0.02894 -0.02809 2.17808 A40 2.28340 0.11900 0.00000 0.08854 0.07237 2.35576 A41 2.41329 0.05999 0.00000 -0.00653 -0.01605 2.39724 A42 0.67765 0.15702 0.00000 0.11500 0.11684 0.79449 A43 1.78979 -0.08890 0.00000 -0.05191 -0.04047 1.74932 A44 2.14306 -0.02682 0.00000 -0.03819 -0.03793 2.10513 A45 2.13170 0.02816 0.00000 0.03519 0.03487 2.16657 A46 1.99046 -0.00274 0.00000 0.00295 0.00307 1.99353 A47 1.91713 0.00974 0.00000 0.00520 0.00527 1.92240 A48 2.26806 0.00590 0.00000 0.00893 0.00888 2.27693 A49 2.09650 -0.01531 0.00000 -0.01362 -0.01367 2.08283 A50 1.85520 0.00574 0.00000 0.00145 0.00061 1.85581 A51 0.83789 0.00949 0.00000 0.02712 0.02680 0.86468 D1 -1.26425 0.04283 0.00000 0.06235 0.06266 -1.20158 D2 3.02614 0.02192 0.00000 0.04463 0.04305 3.06919 D3 1.06904 0.00826 0.00000 0.01471 0.01110 1.08014 D4 0.97183 0.02959 0.00000 0.02545 0.02632 0.99814 D5 -1.02097 0.00868 0.00000 0.00773 0.00671 -1.01427 D6 -2.97807 -0.00498 0.00000 -0.02219 -0.02524 -3.00331 D7 -3.01900 0.02116 0.00000 0.00760 0.00764 -3.01137 D8 1.27138 0.00025 0.00000 -0.01013 -0.01198 1.25941 D9 -0.68572 -0.01342 0.00000 -0.04005 -0.04392 -0.72964 D10 0.01856 0.00164 0.00000 -0.03643 -0.03755 -0.01899 D11 1.80833 0.00022 0.00000 -0.02562 -0.02557 1.78276 D12 -1.74633 -0.02271 0.00000 -0.06638 -0.06649 -1.81281 D13 -1.93149 0.01019 0.00000 0.00399 0.00243 -1.92906 D14 -0.14173 0.00877 0.00000 0.01480 0.01442 -0.12731 D15 2.58680 -0.01415 0.00000 -0.02596 -0.02650 2.56030 D16 1.88701 0.00662 0.00000 -0.00667 -0.00827 1.87874 D17 -2.60641 0.00520 0.00000 0.00413 0.00371 -2.60270 D18 0.12212 -0.01772 0.00000 -0.03663 -0.03721 0.08492 D19 2.27443 -0.00461 0.00000 0.02321 0.02272 2.29715 D20 -0.65250 0.00401 0.00000 0.02309 0.02247 -0.63003 D21 -0.05677 0.01576 0.00000 0.03937 0.03955 -0.01722 D22 -2.98370 0.02438 0.00000 0.03924 0.03930 -2.94440 D23 -2.41395 0.01052 0.00000 0.02326 0.02271 -2.39124 D24 0.94231 0.01915 0.00000 0.02313 0.02246 0.96477 D25 -1.97223 0.01628 0.00000 0.00847 0.00946 -1.96277 D26 0.90305 0.01478 0.00000 0.02851 0.02928 0.93233 D27 0.24267 -0.01355 0.00000 -0.04636 -0.04708 0.19559 D28 3.11796 -0.01505 0.00000 -0.02633 -0.02726 3.09069 D29 2.14850 -0.01203 0.00000 0.01512 0.01386 2.16236 D30 -1.25940 -0.01353 0.00000 0.03515 0.03367 -1.22572 D31 -0.52771 -0.00520 0.00000 0.00708 0.01382 -0.51389 D32 2.34826 -0.00983 0.00000 -0.07741 -0.07679 2.27147 D33 -0.68255 -0.03139 0.00000 -0.18520 -0.19531 -0.87786 D34 1.51422 -0.01407 0.00000 -0.02458 -0.01788 1.49634 D35 -1.89299 -0.01870 0.00000 -0.10906 -0.10850 -2.00149 D36 1.35939 -0.04026 0.00000 -0.21685 -0.22702 1.13237 D37 -2.77078 0.01296 0.00000 0.04220 0.04788 -2.72289 D38 0.10519 0.00833 0.00000 -0.04229 -0.04273 0.06246 D39 -2.92561 -0.01323 0.00000 -0.15008 -0.16125 -3.08686 D40 1.08602 0.01943 0.00000 0.01628 0.01761 1.10363 D41 -0.97694 0.00398 0.00000 0.00394 0.00461 -0.97234 D42 2.96439 0.00832 0.00000 0.00731 0.00867 2.97306 D43 3.10678 0.01299 0.00000 0.02800 0.02848 3.13526 D44 1.04382 -0.00247 0.00000 0.01566 0.01548 1.05930 D45 -1.29803 0.00187 0.00000 0.01903 0.01954 -1.27850 D46 -1.15745 0.00635 0.00000 0.02325 0.02441 -1.13304 D47 3.06277 -0.00910 0.00000 0.01092 0.01141 3.07418 D48 0.72092 -0.00476 0.00000 0.01429 0.01547 0.73639 D49 -1.66552 0.03416 0.00000 0.04768 0.04881 -1.61671 D50 1.25238 0.02673 0.00000 0.05393 0.05393 1.30631 D51 -3.07706 0.00480 0.00000 0.00875 0.01051 -3.06654 D52 -0.15916 -0.00263 0.00000 0.01501 0.01564 -0.14353 D53 0.43321 0.01250 0.00000 0.02010 0.02072 0.45393 D54 -2.93208 0.00507 0.00000 0.02635 0.02584 -2.90624 D55 -2.10915 -0.00870 0.00000 -0.01652 -0.01532 -2.12447 D56 -0.03558 -0.00710 0.00000 -0.00750 -0.00686 -0.04244 D57 2.01384 -0.02357 0.00000 -0.04149 -0.03906 1.97478 D58 2.05737 0.00824 0.00000 0.02785 0.02974 2.08711 D59 -2.15224 0.00984 0.00000 0.03687 0.03821 -2.11404 D60 -0.10283 -0.00663 0.00000 0.00288 0.00601 -0.09682 D61 -0.71717 0.01577 0.00000 0.03743 0.03812 -0.67904 D62 1.35640 0.01736 0.00000 0.04645 0.04659 1.40299 D63 -2.87737 0.00089 0.00000 0.01246 0.01439 -2.86298 D64 -0.16282 0.01732 0.00000 0.03034 0.03018 -0.13264 D65 2.91870 0.02323 0.00000 0.04004 0.04028 2.95899 D66 -1.46699 -0.03166 0.00000 -0.03035 -0.03108 -1.49807 D67 1.61454 -0.02575 0.00000 -0.02066 -0.02098 1.59355 D68 2.57249 -0.00784 0.00000 -0.01255 -0.01285 2.55964 D69 -0.62916 -0.00193 0.00000 -0.00286 -0.00275 -0.63191 D70 0.06898 -0.00072 0.00000 -0.01047 -0.01158 0.05740 D71 -2.84124 0.00662 0.00000 -0.01666 -0.01662 -2.85786 D72 2.96408 -0.00186 0.00000 0.00722 0.00607 2.97016 D73 0.05385 0.00549 0.00000 0.00103 0.00104 0.05489 D74 1.83107 -0.01777 0.00000 -0.04062 -0.04222 1.78884 D75 -2.40081 -0.02685 0.00000 -0.04985 -0.04869 -2.44951 D76 -0.28069 -0.00093 0.00000 -0.01226 -0.01047 -0.29116 D77 -0.55535 -0.02939 0.00000 -0.03387 -0.03981 -0.59516 D78 2.90926 0.00579 0.00000 0.07477 0.07363 2.98289 D79 2.39903 -0.00474 0.00000 -0.22566 -0.21331 2.18572 D80 -2.69978 -0.02270 0.00000 -0.01872 -0.02449 -2.72427 D81 0.76483 0.01248 0.00000 0.08992 0.08895 0.85377 D82 0.25460 0.00196 0.00000 -0.21051 -0.19799 0.05661 D83 1.46074 -0.03441 0.00000 -0.02895 -0.03484 1.42590 D84 -1.35784 0.00077 0.00000 0.07969 0.07859 -1.27924 D85 -1.86806 -0.00976 0.00000 -0.22075 -0.20835 -2.07641 D86 -1.94232 0.01879 0.00000 0.04888 0.04857 -1.89376 D87 -0.02910 -0.00924 0.00000 -0.02971 -0.02907 -0.05817 D88 2.91366 -0.01340 0.00000 -0.02541 -0.02458 2.88908 D89 1.57245 0.01182 0.00000 -0.00382 -0.00476 1.56769 D90 -1.37176 0.02294 0.00000 0.00124 0.00003 -1.37173 D91 0.11747 -0.00469 0.00000 -0.00312 -0.00287 0.11459 D92 -2.97090 -0.01067 0.00000 -0.01253 -0.01250 -2.98340 Item Value Threshold Converged? Maximum Force 0.158607 0.000450 NO RMS Force 0.031474 0.000300 NO Maximum Displacement 0.317663 0.001800 NO RMS Displacement 0.050331 0.001200 NO Predicted change in Energy=-1.278504D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056347 -0.387072 0.699817 2 6 0 0.617423 0.051256 2.502203 3 6 0 1.037886 1.497920 0.584479 4 6 0 0.115853 0.424297 -0.766578 5 1 0 0.447965 -1.329673 0.894449 6 1 0 0.822178 0.103367 -1.527771 7 6 0 1.912498 -0.162076 2.218802 8 1 0 2.592518 -0.928046 2.571827 9 6 0 2.126077 0.657703 1.073002 10 1 0 2.994337 0.524071 0.433972 11 1 0 1.190670 2.070551 -0.340177 12 1 0 0.329884 -0.590935 3.361417 13 6 0 -0.058535 1.973649 1.542054 14 1 0 -0.040414 3.095649 1.554257 15 1 0 -0.995032 1.604552 1.146689 16 6 0 0.105848 1.304688 3.030069 17 1 0 -0.336686 1.428738 4.017500 18 1 0 0.028727 2.383498 2.634399 19 6 0 -1.558791 -0.002921 0.785418 20 6 0 -1.131957 1.135234 -1.124027 21 8 0 -2.160941 0.790417 -0.226191 22 8 0 -2.266613 -0.156000 1.808180 23 8 0 -1.354554 1.963378 -2.007299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.973497 0.000000 3 C 2.182623 2.438707 0.000000 4 C 1.684722 3.328012 1.956570 0.000000 5 H 1.086605 2.126160 2.905059 2.438384 0.000000 6 H 2.444277 4.035509 2.540258 1.086879 2.839153 7 C 2.496856 1.342775 2.488281 3.533307 2.293916 8 H 3.288398 2.205647 3.500250 4.371230 2.752092 9 C 2.448223 2.164817 1.459034 2.734874 2.607221 10 H 3.194922 3.186040 2.190602 3.120408 3.183145 11 H 2.945598 3.533453 1.098289 2.011765 3.692889 12 H 2.697193 1.110557 3.546261 4.256390 2.577908 13 C 2.506466 2.252643 1.531472 2.785801 3.404096 14 H 3.586038 3.255715 2.157762 3.542149 4.500815 15 H 2.246639 2.617280 2.111919 2.507520 3.279564 16 C 2.884169 1.453081 2.624298 3.897399 3.408486 17 H 3.792463 2.259182 3.698630 4.909287 4.240042 18 H 3.380222 2.409023 2.450474 3.925902 4.121993 19 C 1.553137 2.772398 3.005932 2.322851 2.408159 20 C 2.607826 4.169518 2.785453 1.479943 3.556144 21 O 2.583270 3.963559 3.374943 2.368513 3.543587 22 O 2.483372 2.973599 3.892635 3.555597 3.095375 23 O 3.812929 5.280199 3.557770 2.463788 4.744828 6 7 8 9 10 6 H 0.000000 7 C 3.911019 0.000000 8 H 4.583080 1.083404 0.000000 9 C 2.961665 1.424960 2.231288 0.000000 10 H 2.956975 2.196996 2.615440 1.086320 0.000000 11 H 2.327225 3.471892 4.408688 2.206400 2.498824 12 H 4.962719 1.998538 2.420043 3.165794 4.112479 13 C 3.701005 2.984003 4.063047 2.593116 3.556564 14 H 4.381405 3.855938 4.915069 3.296797 4.132525 15 H 3.564905 3.567089 4.616880 3.262403 4.194099 16 C 4.767621 2.464454 3.373220 2.886179 3.961370 17 H 5.818041 3.290111 4.027981 3.915324 4.975521 18 H 4.811676 3.193941 4.188468 3.132923 4.134512 19 C 3.321318 3.758958 4.613077 3.754648 4.596978 20 C 2.246420 4.703852 5.638100 3.958504 4.452772 21 O 3.326432 4.845424 5.777317 4.481522 5.204195 22 O 4.553732 4.199240 4.978993 4.527508 5.479830 23 O 2.903058 5.749009 6.701351 4.827818 5.190786 11 12 13 14 15 11 H 0.000000 12 H 4.639640 0.000000 13 C 2.261127 3.168287 0.000000 14 H 2.480982 4.122360 1.122213 0.000000 15 H 2.684253 3.388301 1.081468 1.816805 0.000000 16 C 3.622422 1.937362 1.639731 2.325286 2.202039 17 H 4.661983 2.225722 2.549927 2.988969 2.950574 18 H 3.208762 3.076769 1.169961 1.295626 1.966754 19 C 3.622952 3.247865 2.594243 3.535211 1.741353 20 C 2.623706 5.023529 2.993854 3.493980 2.322748 21 O 3.589572 4.580751 2.991127 3.602877 1.976603 22 O 4.639587 3.056716 3.079260 3.948882 2.270250 23 O 3.044494 6.179398 3.778581 3.961525 3.194628 16 17 18 19 20 16 C 0.000000 17 H 1.089148 0.000000 18 H 1.151666 1.719902 0.000000 19 C 3.085340 3.740260 3.410857 0.000000 20 C 4.337901 5.210940 4.126877 2.263528 0.000000 21 O 4.000754 4.663075 3.938976 1.419620 1.408480 22 O 3.042235 3.334233 3.521403 1.253191 3.398906 23 O 5.285992 6.133522 4.861618 3.421594 1.231073 21 22 23 21 O 0.000000 22 O 2.246227 0.000000 23 O 2.280009 4.458867 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222404 0.081163 -1.102125 2 6 0 -1.942978 0.493896 -0.228072 3 6 0 -0.483484 -1.284932 0.579977 4 6 0 0.934718 -1.092843 -0.754180 5 1 0 -0.848068 0.022351 -1.988576 6 1 0 1.023849 -2.008902 -1.332279 7 6 0 -2.565529 -0.631013 -0.615442 8 1 0 -3.390497 -0.777125 -1.302351 9 6 0 -1.677963 -1.653913 -0.172256 10 1 0 -1.750012 -2.669985 -0.549745 11 1 0 0.229406 -2.074134 0.854174 12 1 0 -2.534421 1.366904 -0.576484 13 6 0 -0.454290 0.012800 1.392654 14 1 0 -0.279318 -0.259096 2.467279 15 1 0 0.364156 0.602602 1.002972 16 6 0 -1.811652 0.902852 1.160074 17 1 0 -2.271678 1.790210 1.592760 18 1 0 -1.273015 0.479648 2.085872 19 6 0 0.709779 1.213306 -0.590733 20 6 0 2.105223 -0.492898 -0.075789 21 8 0 1.995364 0.911279 -0.069799 22 8 0 0.338758 2.393673 -0.391823 23 8 0 3.063512 -1.025325 0.484338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4333464 0.8129223 0.6588079 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 474.3035211330 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.011837 0.005980 0.004860 Ang= -1.62 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) = 0.361124263053 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0077 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 -0.095355695 0.012829728 -0.060615457 2 6 -0.115075865 -0.008940249 0.110665545 3 6 0.001279014 0.007035269 -0.031641073 4 6 0.031720694 -0.017616521 0.115259226 5 1 -0.017828748 -0.014721714 -0.022917322 6 1 -0.000137158 -0.002239787 0.003742012 7 6 0.118584919 0.051788992 -0.122245642 8 1 0.004665710 -0.000014977 0.005449292 9 6 0.027340079 -0.024457595 0.026325447 10 1 0.009120043 0.006268960 -0.000470854 11 1 0.015562714 0.027911423 0.010411726 12 1 -0.021588849 -0.029362541 -0.008249616 13 6 0.004371192 0.007252291 -0.087980543 14 1 -0.003574613 0.021934719 -0.022064937 15 1 -0.023314394 0.025904673 0.003469231 16 6 0.009120179 -0.021721043 -0.037157986 17 1 -0.021157157 -0.010570582 -0.006528151 18 1 0.051239749 0.056644838 0.100805753 19 6 -0.015260021 -0.053554766 0.068635039 20 6 0.007586971 -0.006772165 -0.003895153 21 8 0.022378397 -0.013156168 -0.008304933 22 8 0.014617398 0.001086845 -0.049424256 23 8 -0.004294557 -0.015529631 0.016732651 ------------------------------------------------------------------- Cartesian Forces: Max 0.122245642 RMS 0.043752289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138576640 RMS 0.023043087 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 --- -0.14774 -0.00373 0.00773 0.00873 0.00876 Eigenvalues --- 0.01071 0.01112 0.01679 0.02010 0.02144 Eigenvalues --- 0.02415 0.02461 0.02665 0.02928 0.02967 Eigenvalues --- 0.03486 0.04073 0.04349 0.04863 0.05816 Eigenvalues --- 0.06093 0.06603 0.06837 0.07076 0.07464 Eigenvalues --- 0.07930 0.08482 0.09819 0.11397 0.12553 Eigenvalues --- 0.12821 0.13644 0.14488 0.14929 0.15201 Eigenvalues --- 0.15692 0.17579 0.19703 0.20274 0.21241 Eigenvalues --- 0.21948 0.24949 0.25618 0.29828 0.30875 Eigenvalues --- 0.33155 0.33652 0.34113 0.34187 0.34233 Eigenvalues --- 0.34293 0.34344 0.34525 0.35182 0.35810 Eigenvalues --- 0.35836 0.36263 0.37091 0.40088 0.62589 Eigenvalues --- 0.69080 0.87487 1.199851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D85 D82 D79 D39 1 0.53921 0.24343 0.24272 0.23510 0.21889 D36 D33 D86 D56 D55 1 0.17377 0.17120 0.15622 -0.14480 -0.13738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11020 -0.11020 0.05377 -0.14774 2 R2 -0.08048 -0.08048 -0.05285 -0.00373 3 R3 0.00679 0.00679 0.00759 0.00773 4 R4 -0.01068 -0.01068 -0.00283 0.00873 5 R5 0.06112 0.06112 0.00488 0.00876 6 R6 0.00793 0.00793 -0.00156 0.01071 7 R7 0.00699 0.00699 0.00412 0.01112 8 R8 -0.09688 -0.09688 0.00882 0.01679 9 R9 0.02200 0.02200 0.00546 0.02010 10 R10 0.00718 0.00718 -0.00794 0.02144 11 R11 0.00399 0.00399 0.01071 0.02415 12 R12 0.00681 0.00681 0.01169 0.02461 13 R13 -0.00376 -0.00376 0.01184 0.02665 14 R14 0.00343 0.00343 -0.00157 0.02928 15 R15 -0.02870 -0.02870 -0.00396 0.02967 16 R16 0.00361 0.00361 -0.01233 0.03486 17 R17 0.00876 0.00876 -0.01358 0.04073 18 R18 0.00978 0.00978 -0.00704 0.04349 19 R19 0.01427 0.01427 -0.01610 0.04863 20 R20 0.53921 0.53921 -0.00386 0.05816 21 R21 0.00674 0.00674 -0.01261 0.06093 22 R22 0.01072 0.01072 -0.00828 0.06603 23 R23 -0.00948 -0.00948 -0.01543 0.06837 24 R24 -0.00152 -0.00152 -0.00310 0.07076 25 R25 -0.00822 -0.00822 -0.00613 0.07464 26 R26 -0.00603 -0.00603 0.00023 0.07930 27 A1 -0.06212 -0.06212 -0.02381 0.08482 28 A2 0.06215 0.06215 -0.02066 0.09819 29 A3 0.01625 0.01625 0.00371 0.11397 30 A4 -0.01918 -0.01918 0.01570 0.12553 31 A5 0.03755 0.03755 0.00778 0.12821 32 A6 -0.05532 -0.05532 0.03705 0.13644 33 A7 0.02954 0.02954 -0.00447 0.14488 34 A8 -0.05918 -0.05918 -0.01048 0.14929 35 A9 0.01283 0.01283 -0.01217 0.15201 36 A10 0.04328 0.04328 0.00991 0.15692 37 A11 -0.06521 -0.06521 -0.00974 0.17579 38 A12 0.02619 0.02619 0.00515 0.19703 39 A13 -0.00477 -0.00477 -0.01949 0.20274 40 A14 0.08708 0.08708 -0.01163 0.21241 41 A15 -0.00613 -0.00613 -0.01316 0.21948 42 A16 -0.00610 -0.00610 0.00480 0.24949 43 A17 -0.01500 -0.01500 0.01162 0.25618 44 A18 -0.00432 -0.00432 -0.01183 0.29828 45 A19 0.10701 0.10701 -0.00615 0.30875 46 A20 -0.01457 -0.01457 0.01423 0.33155 47 A21 -0.00822 -0.00822 0.00908 0.33652 48 A22 -0.01401 -0.01401 0.00826 0.34113 49 A23 0.01665 0.01665 -0.00018 0.34187 50 A24 -0.02117 -0.02117 -0.00432 0.34233 51 A25 -0.03983 -0.03983 0.00072 0.34293 52 A26 0.03761 0.03761 0.00229 0.34344 53 A27 0.00695 0.00695 0.00004 0.34525 54 A28 -0.00719 -0.00719 0.02734 0.35182 55 A29 -0.00218 -0.00218 0.00005 0.35810 56 A30 0.00735 0.00735 -0.00145 0.35836 57 A31 -0.00336 -0.00336 0.02965 0.36263 58 A32 0.00288 0.00288 -0.01299 0.37091 59 A33 -0.00304 -0.00304 -0.00080 0.40088 60 A34 -0.00614 -0.00614 -0.01307 0.62589 61 A35 -0.00122 -0.00122 0.07165 0.69080 62 A36 0.01113 0.01113 -0.01243 0.87487 63 A37 -0.08531 -0.08531 0.07220 1.19985 64 A38 0.03722 0.03722 0.000001000.00000 65 A39 -0.02048 -0.02048 0.000001000.00000 66 A40 0.01649 0.01649 0.000001000.00000 67 A41 0.03756 0.03756 0.000001000.00000 68 A42 -0.10242 -0.10242 0.000001000.00000 69 A43 0.00447 0.00447 0.000001000.00000 70 A44 -0.03677 -0.03677 0.000001000.00000 71 A45 0.05030 0.05030 0.000001000.00000 72 A46 -0.01024 -0.01024 0.000001000.00000 73 A47 0.00076 0.00076 0.000001000.00000 74 A48 0.01198 0.01198 0.000001000.00000 75 A49 -0.01268 -0.01268 0.000001000.00000 76 A50 0.00965 0.00965 0.000001000.00000 77 A51 -0.00981 -0.00981 0.000001000.00000 78 D1 0.05808 0.05808 0.000001000.00000 79 D2 0.00842 0.00842 0.000001000.00000 80 D3 0.00569 0.00569 0.000001000.00000 81 D4 0.06265 0.06265 0.000001000.00000 82 D5 0.01299 0.01299 0.000001000.00000 83 D6 0.01026 0.01026 0.000001000.00000 84 D7 0.01820 0.01820 0.000001000.00000 85 D8 -0.03146 -0.03146 0.000001000.00000 86 D9 -0.03419 -0.03419 0.000001000.00000 87 D10 -0.00745 -0.00745 0.000001000.00000 88 D11 0.03999 0.03999 0.000001000.00000 89 D12 -0.06189 -0.06189 0.000001000.00000 90 D13 -0.02754 -0.02754 0.000001000.00000 91 D14 0.01991 0.01991 0.000001000.00000 92 D15 -0.08197 -0.08197 0.000001000.00000 93 D16 0.02919 0.02919 0.000001000.00000 94 D17 0.07663 0.07663 0.000001000.00000 95 D18 -0.02525 -0.02525 0.000001000.00000 96 D19 -0.02878 -0.02878 0.000001000.00000 97 D20 -0.04659 -0.04659 0.000001000.00000 98 D21 0.02004 0.02004 0.000001000.00000 99 D22 0.00223 0.00223 0.000001000.00000 100 D23 0.05502 0.05502 0.000001000.00000 101 D24 0.03721 0.03721 0.000001000.00000 102 D25 0.00931 0.00931 0.000001000.00000 103 D26 0.03405 0.03405 0.000001000.00000 104 D27 -0.02738 -0.02738 0.000001000.00000 105 D28 -0.00265 -0.00265 0.000001000.00000 106 D29 0.00353 0.00353 0.000001000.00000 107 D30 0.02826 0.02826 0.000001000.00000 108 D31 -0.06120 -0.06120 0.000001000.00000 109 D32 0.06612 0.06612 0.000001000.00000 110 D33 0.17120 0.17120 0.000001000.00000 111 D34 -0.05864 -0.05864 0.000001000.00000 112 D35 0.06868 0.06868 0.000001000.00000 113 D36 0.17377 0.17377 0.000001000.00000 114 D37 -0.01351 -0.01351 0.000001000.00000 115 D38 0.11381 0.11381 0.000001000.00000 116 D39 0.21889 0.21889 0.000001000.00000 117 D40 -0.00871 -0.00871 0.000001000.00000 118 D41 -0.02139 -0.02139 0.000001000.00000 119 D42 0.00420 0.00420 0.000001000.00000 120 D43 0.00221 0.00221 0.000001000.00000 121 D44 -0.01047 -0.01047 0.000001000.00000 122 D45 0.01512 0.01512 0.000001000.00000 123 D46 0.01520 0.01520 0.000001000.00000 124 D47 0.00253 0.00253 0.000001000.00000 125 D48 0.02811 0.02811 0.000001000.00000 126 D49 0.10985 0.10985 0.000001000.00000 127 D50 0.10073 0.10073 0.000001000.00000 128 D51 0.01272 0.01272 0.000001000.00000 129 D52 0.00360 0.00360 0.000001000.00000 130 D53 0.08837 0.08837 0.000001000.00000 131 D54 0.07925 0.07925 0.000001000.00000 132 D55 -0.13738 -0.13738 0.000001000.00000 133 D56 -0.14480 -0.14480 0.000001000.00000 134 D57 -0.13140 -0.13140 0.000001000.00000 135 D58 -0.11662 -0.11662 0.000001000.00000 136 D59 -0.12404 -0.12404 0.000001000.00000 137 D60 -0.11064 -0.11064 0.000001000.00000 138 D61 -0.04131 -0.04131 0.000001000.00000 139 D62 -0.04873 -0.04873 0.000001000.00000 140 D63 -0.03533 -0.03533 0.000001000.00000 141 D64 0.02617 0.02617 0.000001000.00000 142 D65 0.02739 0.02739 0.000001000.00000 143 D66 -0.09461 -0.09461 0.000001000.00000 144 D67 -0.09338 -0.09338 0.000001000.00000 145 D68 -0.07272 -0.07272 0.000001000.00000 146 D69 -0.07149 -0.07149 0.000001000.00000 147 D70 -0.00697 -0.00697 0.000001000.00000 148 D71 0.00379 0.00379 0.000001000.00000 149 D72 0.00688 0.00688 0.000001000.00000 150 D73 0.01763 0.01763 0.000001000.00000 151 D74 -0.07290 -0.07290 0.000001000.00000 152 D75 -0.07850 -0.07850 0.000001000.00000 153 D76 -0.07642 -0.07642 0.000001000.00000 154 D77 0.03669 0.03669 0.000001000.00000 155 D78 -0.09725 -0.09725 0.000001000.00000 156 D79 0.23510 0.23510 0.000001000.00000 157 D80 0.04431 0.04431 0.000001000.00000 158 D81 -0.08962 -0.08962 0.000001000.00000 159 D82 0.24272 0.24272 0.000001000.00000 160 D83 0.04502 0.04502 0.000001000.00000 161 D84 -0.08891 -0.08891 0.000001000.00000 162 D85 0.24343 0.24343 0.000001000.00000 163 D86 0.15622 0.15622 0.000001000.00000 164 D87 -0.00819 -0.00819 0.000001000.00000 165 D88 0.01553 0.01553 0.000001000.00000 166 D89 0.05279 0.05279 0.000001000.00000 167 D90 0.03955 0.03955 0.000001000.00000 168 D91 -0.01142 -0.01142 0.000001000.00000 169 D92 -0.01325 -0.01325 0.000001000.00000 RFO step: Lambda0=1.749641838D-02 Lambda=-8.45044530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.05071377 RMS(Int)= 0.00861184 Iteration 2 RMS(Cart)= 0.00640433 RMS(Int)= 0.00341100 Iteration 3 RMS(Cart)= 0.00012951 RMS(Int)= 0.00340925 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00340925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72937 0.00842 0.00000 -0.01724 -0.01830 3.71107 R2 3.18366 -0.05430 0.00000 -0.12121 -0.12047 3.06320 R3 2.05338 0.00039 0.00000 0.00409 0.00409 2.05748 R4 2.93500 -0.02599 0.00000 -0.03853 -0.03879 2.89621 R5 2.53748 0.13858 0.00000 0.05010 0.04973 2.58721 R6 2.09865 0.01619 0.00000 0.00282 0.00282 2.10147 R7 2.74592 0.00460 0.00000 0.02755 0.02670 2.77262 R8 3.69738 0.00093 0.00000 -0.03980 -0.03857 3.65882 R9 2.75717 0.01992 0.00000 0.00752 0.00828 2.76545 R10 2.07546 0.00795 0.00000 0.00680 0.00680 2.08227 R11 2.89406 0.00335 0.00000 0.00185 0.00275 2.89681 R12 2.05390 -0.00205 0.00000 0.00040 0.00040 2.05430 R13 2.79669 -0.01527 0.00000 0.00020 0.00024 2.79693 R14 2.04734 0.00471 0.00000 0.00624 0.00624 2.05358 R15 2.69278 -0.03542 0.00000 -0.01197 -0.01138 2.68140 R16 2.05285 0.00680 0.00000 0.00740 0.00740 2.06025 R17 2.12067 0.02163 0.00000 -0.00292 -0.00292 2.11775 R18 2.04368 0.02592 0.00000 0.01331 0.01314 2.05682 R19 3.09864 0.08350 0.00000 0.01536 0.01574 3.11438 R20 4.29015 0.03632 0.00000 0.03415 0.03303 4.32318 R21 2.05819 0.00147 0.00000 0.00635 0.00635 2.06454 R22 2.17633 0.01500 0.00000 -0.01815 -0.01815 2.15818 R23 2.68269 -0.02241 0.00000 -0.01513 -0.01549 2.66721 R24 2.36819 -0.05999 0.00000 -0.02328 -0.02282 2.34537 R25 2.66164 -0.01348 0.00000 -0.00490 -0.00541 2.65623 R26 2.32639 -0.02168 0.00000 -0.00561 -0.00561 2.32079 A1 2.28243 -0.02735 0.00000 -0.04188 -0.04342 2.23901 A2 1.44106 0.02110 0.00000 0.02501 0.02468 1.46574 A3 1.79773 -0.01255 0.00000 -0.01444 -0.01334 1.78440 A4 2.12498 -0.01218 0.00000 -0.01788 -0.01715 2.10783 A5 1.59853 0.03090 0.00000 0.05391 0.05463 1.65316 A6 2.28320 -0.01307 0.00000 -0.02627 -0.02705 2.25615 A7 1.67221 -0.00579 0.00000 0.00893 0.00994 1.68214 A8 2.08262 -0.03071 0.00000 -0.07401 -0.07495 2.00767 A9 1.98577 0.03388 0.00000 0.02103 0.02206 2.00783 A10 1.89772 0.02924 0.00000 0.04690 0.04825 1.94598 A11 2.15708 -0.03796 0.00000 -0.05708 -0.05990 2.09718 A12 1.69774 0.00550 0.00000 0.04014 0.04252 1.74026 A13 1.84074 -0.01075 0.00000 -0.03067 -0.03038 1.81036 A14 1.33902 0.03073 0.00000 0.06258 0.06245 1.40148 A15 1.83883 -0.01984 0.00000 -0.01314 -0.01361 1.82522 A16 2.06962 -0.01360 0.00000 -0.00743 -0.00714 2.06247 A17 2.09843 0.02398 0.00000 0.01187 0.01131 2.10974 A18 2.05336 -0.01197 0.00000 -0.01055 -0.01017 2.04319 A19 1.27803 0.04522 0.00000 0.07771 0.07937 1.35740 A20 2.13389 0.00084 0.00000 -0.00421 -0.00407 2.12982 A21 1.93414 -0.01823 0.00000 -0.01750 -0.01899 1.91515 A22 1.91706 -0.01970 0.00000 -0.01465 -0.01453 1.90252 A23 1.87603 0.00023 0.00000 -0.00527 -0.00620 1.86983 A24 2.11838 0.00702 0.00000 -0.00134 -0.00168 2.11670 A25 2.27697 -0.00753 0.00000 -0.01126 -0.01076 2.26621 A26 1.79555 0.01371 0.00000 0.02398 0.02321 1.81876 A27 2.18300 -0.00639 0.00000 -0.00925 -0.00918 2.17382 A28 2.08144 -0.00467 0.00000 -0.01308 -0.01277 2.06868 A29 2.06008 0.00326 0.00000 0.00735 0.00709 2.06718 A30 2.12003 0.00039 0.00000 0.00635 0.00612 2.12616 A31 1.88159 -0.00700 0.00000 -0.00330 -0.00088 1.88071 A32 1.86017 0.00693 0.00000 0.03731 0.03666 1.89683 A33 1.94863 -0.01170 0.00000 -0.01861 -0.02187 1.92676 A34 1.93819 0.00077 0.00000 -0.00686 -0.00819 1.93000 A35 1.97840 0.01846 0.00000 0.01234 0.01177 1.99016 A36 1.85389 -0.00794 0.00000 -0.01930 -0.01597 1.83793 A37 2.26943 0.00522 0.00000 0.02092 0.02161 2.29104 A38 1.62838 -0.01833 0.00000 0.00503 0.00565 1.63403 A39 2.17808 -0.01805 0.00000 -0.02076 -0.02284 2.15524 A40 2.35576 0.06533 0.00000 0.05067 0.02866 2.38442 A41 2.39724 0.02705 0.00000 -0.03861 -0.04937 2.34786 A42 0.79449 0.08682 0.00000 0.13171 0.13748 0.93197 A43 1.74932 -0.04739 0.00000 -0.03055 -0.01259 1.73673 A44 2.10513 -0.02378 0.00000 -0.03549 -0.03529 2.06984 A45 2.16657 0.02408 0.00000 0.03067 0.03038 2.19694 A46 1.99353 -0.00130 0.00000 0.00704 0.00711 2.00064 A47 1.92240 0.00890 0.00000 0.00667 0.00658 1.92898 A48 2.27693 0.00484 0.00000 0.00704 0.00708 2.28402 A49 2.08283 -0.01351 0.00000 -0.01363 -0.01357 2.06925 A50 1.85581 0.00391 0.00000 -0.00315 -0.00378 1.85203 A51 0.86468 0.00856 0.00000 0.01637 0.01595 0.88063 D1 -1.20158 0.03398 0.00000 0.06176 0.06140 -1.14019 D2 3.06919 0.01415 0.00000 0.02712 0.02597 3.09516 D3 1.08014 0.00168 0.00000 0.00962 0.00681 1.08695 D4 0.99814 0.02467 0.00000 0.04150 0.04159 1.03973 D5 -1.01427 0.00484 0.00000 0.00686 0.00616 -1.00811 D6 -3.00331 -0.00764 0.00000 -0.01064 -0.01300 -3.01631 D7 -3.01137 0.01500 0.00000 0.01898 0.01819 -2.99318 D8 1.25941 -0.00484 0.00000 -0.01566 -0.01724 1.24217 D9 -0.72964 -0.01731 0.00000 -0.03316 -0.03640 -0.76604 D10 -0.01899 -0.00105 0.00000 -0.03795 -0.03914 -0.05813 D11 1.78276 0.00142 0.00000 -0.00987 -0.00965 1.77311 D12 -1.81281 -0.01990 0.00000 -0.06107 -0.06107 -1.87388 D13 -1.92906 0.00458 0.00000 -0.01830 -0.01980 -1.94886 D14 -0.12731 0.00705 0.00000 0.00979 0.00969 -0.11762 D15 2.56030 -0.01427 0.00000 -0.04142 -0.04173 2.51857 D16 1.87874 0.00152 0.00000 -0.02146 -0.02326 1.85548 D17 -2.60270 0.00399 0.00000 0.00662 0.00623 -2.59646 D18 0.08492 -0.01734 0.00000 -0.04458 -0.04518 0.03973 D19 2.29715 -0.00631 0.00000 0.01082 0.01023 2.30738 D20 -0.63003 -0.00001 0.00000 -0.00279 -0.00356 -0.63359 D21 -0.01722 0.01525 0.00000 0.04039 0.04087 0.02364 D22 -2.94440 0.02155 0.00000 0.02677 0.02708 -2.91732 D23 -2.39124 0.00786 0.00000 0.02529 0.02498 -2.36626 D24 0.96477 0.01417 0.00000 0.01167 0.01119 0.97596 D25 -1.96277 0.01364 0.00000 0.01262 0.01261 -1.95015 D26 0.93233 0.01253 0.00000 0.02769 0.02722 0.95955 D27 0.19559 -0.01307 0.00000 -0.04909 -0.04950 0.14610 D28 3.09069 -0.01418 0.00000 -0.03403 -0.03489 3.05580 D29 2.16236 -0.00486 0.00000 0.00920 0.00845 2.17081 D30 -1.22572 -0.00597 0.00000 0.02426 0.02306 -1.20267 D31 -0.51389 -0.00022 0.00000 0.01604 0.02190 -0.49198 D32 2.27147 -0.01218 0.00000 -0.10683 -0.10764 2.16382 D33 -0.87786 -0.03718 0.00000 -0.24642 -0.25292 -1.13077 D34 1.49634 -0.00703 0.00000 0.00311 0.00855 1.50489 D35 -2.00149 -0.01898 0.00000 -0.11976 -0.12099 -2.12249 D36 1.13237 -0.04398 0.00000 -0.25935 -0.26627 0.86610 D37 -2.72289 0.01650 0.00000 0.06851 0.07329 -2.64961 D38 0.06246 0.00455 0.00000 -0.05436 -0.05626 0.00620 D39 -3.08686 -0.02045 0.00000 -0.19395 -0.20154 2.99479 D40 1.10363 0.01934 0.00000 0.02329 0.02471 1.12834 D41 -0.97234 0.00448 0.00000 0.00660 0.00706 -0.96527 D42 2.97306 0.01048 0.00000 0.02411 0.02518 2.99824 D43 3.13526 0.01237 0.00000 0.03139 0.03207 -3.11586 D44 1.05930 -0.00249 0.00000 0.01470 0.01442 1.07372 D45 -1.27850 0.00351 0.00000 0.03221 0.03254 -1.24595 D46 -1.13304 0.00835 0.00000 0.03409 0.03526 -1.09778 D47 3.07418 -0.00651 0.00000 0.01740 0.01762 3.09180 D48 0.73639 -0.00051 0.00000 0.03491 0.03573 0.77212 D49 -1.61671 0.03008 0.00000 0.06482 0.06580 -1.55091 D50 1.30631 0.02510 0.00000 0.06874 0.06885 1.37516 D51 -3.06654 0.00291 0.00000 0.00971 0.01085 -3.05570 D52 -0.14353 -0.00207 0.00000 0.01363 0.01390 -0.12963 D53 0.45393 0.01032 0.00000 0.03001 0.03042 0.48434 D54 -2.90624 0.00535 0.00000 0.03393 0.03347 -2.87277 D55 -2.12447 -0.00984 0.00000 -0.04027 -0.03951 -2.16398 D56 -0.04244 -0.00888 0.00000 -0.03007 -0.02956 -0.07199 D57 1.97478 -0.02042 0.00000 -0.04107 -0.03923 1.93554 D58 2.08711 0.00534 0.00000 0.00337 0.00439 2.09150 D59 -2.11404 0.00630 0.00000 0.01358 0.01433 -2.09970 D60 -0.09682 -0.00523 0.00000 0.00258 0.00466 -0.09217 D61 -0.67904 0.01313 0.00000 0.02289 0.02317 -0.65587 D62 1.40299 0.01409 0.00000 0.03310 0.03312 1.43611 D63 -2.86298 0.00256 0.00000 0.02209 0.02345 -2.83953 D64 -0.13264 0.01611 0.00000 0.04080 0.04079 -0.09185 D65 2.95899 0.02132 0.00000 0.04228 0.04258 3.00156 D66 -1.49807 -0.02915 0.00000 -0.03851 -0.03936 -1.53744 D67 1.59355 -0.02394 0.00000 -0.03703 -0.03758 1.55597 D68 2.55964 -0.00677 0.00000 -0.01069 -0.01084 2.54880 D69 -0.63191 -0.00156 0.00000 -0.00921 -0.00906 -0.64097 D70 0.05740 0.00218 0.00000 -0.01085 -0.01167 0.04573 D71 -2.85786 0.00699 0.00000 -0.01492 -0.01484 -2.87270 D72 2.97016 0.00070 0.00000 0.00237 0.00126 2.97142 D73 0.05489 0.00551 0.00000 -0.00170 -0.00191 0.05298 D74 1.78884 -0.01584 0.00000 -0.04061 -0.04196 1.74688 D75 -2.44951 -0.01975 0.00000 -0.02637 -0.02576 -2.47526 D76 -0.29116 -0.00177 0.00000 -0.02800 -0.02651 -0.31767 D77 -0.59516 -0.02715 0.00000 -0.04756 -0.05177 -0.64692 D78 2.98289 0.00738 0.00000 0.09364 0.08957 3.07245 D79 2.18572 -0.00696 0.00000 -0.23957 -0.22638 1.95934 D80 -2.72427 -0.02270 0.00000 -0.03823 -0.04265 -2.76692 D81 0.85377 0.01183 0.00000 0.10297 0.09868 0.95246 D82 0.05661 -0.00251 0.00000 -0.23024 -0.21726 -0.16066 D83 1.42590 -0.02953 0.00000 -0.02386 -0.02850 1.39740 D84 -1.27924 0.00500 0.00000 0.11734 0.11284 -1.16641 D85 -2.07641 -0.00934 0.00000 -0.21587 -0.20311 -2.27952 D86 -1.89376 0.01620 0.00000 0.05823 0.05795 -1.83581 D87 -0.05817 -0.00840 0.00000 -0.02266 -0.02189 -0.08006 D88 2.88908 -0.01077 0.00000 -0.00689 -0.00613 2.88295 D89 1.56769 0.01049 0.00000 0.02080 0.02013 1.58782 D90 -1.37173 0.01918 0.00000 0.01294 0.01166 -1.36008 D91 0.11459 -0.00428 0.00000 -0.01302 -0.01289 0.10170 D92 -2.98340 -0.00934 0.00000 -0.01490 -0.01501 -2.99841 Item Value Threshold Converged? Maximum Force 0.138577 0.000450 NO RMS Force 0.023043 0.000300 NO Maximum Displacement 0.404750 0.001800 NO RMS Displacement 0.053731 0.001200 NO Predicted change in Energy=-1.151167D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099837 -0.402491 0.685759 2 6 0 0.584499 0.037874 2.473028 3 6 0 1.039340 1.530799 0.578072 4 6 0 0.134339 0.397388 -0.704533 5 1 0 0.381200 -1.362898 0.863653 6 1 0 0.852052 0.061861 -1.448895 7 6 0 1.908632 -0.148324 2.179058 8 1 0 2.597973 -0.913403 2.526031 9 6 0 2.139733 0.696721 1.062871 10 1 0 3.027925 0.594840 0.438892 11 1 0 1.199317 2.122254 -0.337758 12 1 0 0.248127 -0.641899 3.286307 13 6 0 -0.068907 2.000735 1.527185 14 1 0 -0.061408 3.121360 1.533098 15 1 0 -1.023195 1.626428 1.161274 16 6 0 0.123225 1.320506 3.015967 17 1 0 -0.389945 1.419360 3.975374 18 1 0 0.242912 2.425027 2.751375 19 6 0 -1.580075 -0.022649 0.801973 20 6 0 -1.112080 1.092231 -1.097276 21 8 0 -2.159016 0.759522 -0.220356 22 8 0 -2.290405 -0.164473 1.809782 23 8 0 -1.332412 1.901478 -1.994393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.963815 0.000000 3 C 2.246538 2.454906 0.000000 4 C 1.620974 3.229363 1.936162 0.000000 5 H 1.088771 2.143264 2.981306 2.370391 0.000000 6 H 2.382953 3.931112 2.510269 1.087090 2.756722 7 C 2.515649 1.369093 2.477555 3.429433 2.353408 8 H 3.305422 2.227514 3.492564 4.268982 2.807068 9 C 2.523124 2.200313 1.463413 2.689781 2.715540 10 H 3.292189 3.227732 2.202240 3.117571 3.319385 11 H 3.018232 3.552908 1.101887 2.060064 3.776107 12 H 2.634624 1.112052 3.561063 4.125514 2.531166 13 C 2.546458 2.274726 1.532928 2.755467 3.457874 14 H 3.624499 3.287636 2.157222 3.530628 4.555506 15 H 2.279302 2.613213 2.145535 2.516278 3.316168 16 C 2.906604 1.467209 2.612819 3.833327 3.449589 17 H 3.771587 2.261656 3.687402 4.818799 4.244812 18 H 3.518395 2.427480 2.481368 4.008292 4.234500 19 C 1.532609 2.735228 3.053632 2.320604 2.376272 20 C 2.537330 4.091103 2.761837 1.480072 3.478905 21 O 2.532102 3.911773 3.385534 2.371718 3.483165 22 O 2.473595 2.957349 3.934242 3.537916 3.077151 23 O 3.743091 5.206287 3.518549 2.465235 4.664873 6 7 8 9 10 6 H 0.000000 7 C 3.784518 0.000000 8 H 4.449654 1.086705 0.000000 9 C 2.893119 1.418937 2.223359 0.000000 10 H 2.929545 2.198474 2.610709 1.090236 0.000000 11 H 2.366524 3.463093 4.401448 2.208684 2.505991 12 H 4.825157 2.055941 2.484655 3.211502 4.167082 13 C 3.669393 2.992332 4.074573 2.606555 3.570895 14 H 4.368893 3.871583 4.933310 3.308324 4.138185 15 H 3.574548 3.575085 4.628840 3.298203 4.242356 16 C 4.695782 2.458772 3.369684 2.875761 3.950341 17 H 5.727831 3.311773 4.058329 3.924812 4.986820 18 H 4.857764 3.118382 4.091725 3.071810 4.056287 19 C 3.314934 3.752763 4.606724 3.797701 4.663345 20 C 2.245687 4.625801 5.560164 3.923894 4.443743 21 O 3.326044 4.809068 5.741975 4.486631 5.231261 22 O 4.532686 4.215274 4.997015 4.574457 5.544415 23 O 2.907514 5.667781 6.618589 4.780595 5.161465 11 12 13 14 15 11 H 0.000000 12 H 4.656087 0.000000 13 C 2.258577 3.190381 0.000000 14 H 2.467335 4.163132 1.120666 0.000000 15 H 2.726260 3.358173 1.088422 1.816070 0.000000 16 C 3.612236 1.984872 1.648059 2.340099 2.201761 17 H 4.650045 2.265113 2.536669 2.994904 2.891892 18 H 3.247941 3.113232 1.332627 1.435858 2.183851 19 C 3.691153 3.146063 2.627479 3.567309 1.777264 20 C 2.642039 4.906442 2.966713 3.484272 2.322567 21 O 3.626186 4.478281 2.993838 3.612872 1.987591 22 O 4.692463 2.975266 3.114971 3.980161 2.287731 23 O 3.033617 6.070639 3.742701 3.942938 3.182688 16 17 18 19 20 16 C 0.000000 17 H 1.092509 0.000000 18 H 1.142060 1.705886 0.000000 19 C 3.099527 3.683243 3.621404 0.000000 20 C 4.300798 5.134226 4.292373 2.251471 0.000000 21 O 3.999639 4.600994 4.168255 1.411425 1.405618 22 O 3.079879 3.287866 3.742967 1.241114 3.379163 23 O 5.249773 6.062904 5.027730 3.403419 1.228107 21 22 23 21 O 0.000000 22 O 2.234388 0.000000 23 O 2.265954 4.433695 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167431 0.135325 -1.111014 2 6 0 -1.886841 0.550306 -0.257790 3 6 0 -0.512083 -1.303022 0.579934 4 6 0 0.858950 -1.071335 -0.767401 5 1 0 -0.755569 0.122419 -2.027174 6 1 0 0.914503 -1.971450 -1.374421 7 6 0 -2.534411 -0.587135 -0.659409 8 1 0 -3.352768 -0.710615 -1.363663 9 6 0 -1.706532 -1.641701 -0.194770 10 1 0 -1.814416 -2.662134 -0.563133 11 1 0 0.170333 -2.119075 0.867198 12 1 0 -2.393177 1.463853 -0.639516 13 6 0 -0.453730 -0.018587 1.414614 14 1 0 -0.290416 -0.312761 2.483577 15 1 0 0.371860 0.593182 1.055723 16 6 0 -1.807085 0.888886 1.167589 17 1 0 -2.191766 1.820921 1.588190 18 1 0 -1.512847 0.353715 2.132636 19 6 0 0.743650 1.236976 -0.558579 20 6 0 2.055087 -0.530461 -0.083790 21 8 0 2.005520 0.873634 -0.041098 22 8 0 0.410558 2.411022 -0.332683 23 8 0 2.998524 -1.101353 0.456816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4118224 0.8273000 0.6666221 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 474.5869208040 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.011653 0.004153 0.010495 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.248734703915 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0053 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 -0.066070228 0.013593704 -0.041825370 2 6 -0.080036812 -0.016273429 0.086956857 3 6 -0.006288579 -0.000076497 -0.037607459 4 6 0.031166860 -0.010378829 0.112853097 5 1 -0.016000066 -0.012992439 -0.018356368 6 1 -0.000302212 -0.002105715 0.001212893 7 6 0.088343252 0.051745296 -0.105173794 8 1 0.001973875 0.000871057 0.004894506 9 6 0.014810605 -0.024664687 0.027130816 10 1 0.006078052 0.006305074 0.001444722 11 1 0.013839944 0.024391278 0.011334072 12 1 -0.016575916 -0.022725933 -0.012169371 13 6 -0.003115178 0.001952140 -0.046267844 14 1 -0.005752149 0.011481976 -0.012784772 15 1 -0.015363415 0.027293924 0.004516918 16 6 -0.003696265 0.017030981 -0.062826173 17 1 -0.022565711 -0.013187964 -0.008019496 18 1 0.068157058 0.022428268 0.078681327 19 6 -0.011322486 -0.046010190 0.053229488 20 6 0.006637658 -0.003660468 -0.008736115 21 8 0.016271033 -0.011053364 -0.010193878 22 8 0.003827733 -0.003041475 -0.030112799 23 8 -0.004017053 -0.010922710 0.011818744 ------------------------------------------------------------------- Cartesian Forces: Max 0.112853097 RMS 0.035786736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098688921 RMS 0.017002422 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 --- -0.23320 -0.00464 0.00776 0.00871 0.01062 Eigenvalues --- 0.01093 0.01132 0.01694 0.02169 0.02234 Eigenvalues --- 0.02411 0.02552 0.02688 0.02969 0.03049 Eigenvalues --- 0.03589 0.04200 0.04413 0.05046 0.05970 Eigenvalues --- 0.06167 0.06696 0.06801 0.07249 0.07472 Eigenvalues --- 0.07783 0.08517 0.09999 0.11277 0.11486 Eigenvalues --- 0.12549 0.13824 0.14425 0.15060 0.15273 Eigenvalues --- 0.15699 0.17109 0.18530 0.20105 0.21398 Eigenvalues --- 0.22014 0.24960 0.25677 0.29968 0.30870 Eigenvalues --- 0.33095 0.33744 0.34079 0.34188 0.34226 Eigenvalues --- 0.34293 0.34346 0.34516 0.35223 0.35810 Eigenvalues --- 0.35838 0.36317 0.37203 0.40063 0.62699 Eigenvalues --- 0.69472 0.87492 1.184271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D82 D85 D79 D86 1 0.56547 0.23603 0.23223 0.22825 0.15761 D56 R19 D39 D55 D59 1 -0.14727 0.14687 0.14529 -0.13508 -0.13304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11206 -0.06086 0.06316 -0.23320 2 R2 -0.08359 -0.04836 -0.09745 -0.00464 3 R3 0.00693 0.00488 0.01002 0.00776 4 R4 -0.01339 -0.00914 0.00413 0.00871 5 R5 0.06521 0.03447 0.00080 0.01062 6 R6 0.00829 0.01023 0.00559 0.01093 7 R7 0.01181 0.02959 0.00414 0.01132 8 R8 -0.09644 -0.04706 0.01450 0.01694 9 R9 0.01818 0.01471 -0.01419 0.02169 10 R10 0.00756 0.00436 -0.01225 0.02234 11 R11 0.00164 -0.00232 0.01846 0.02411 12 R12 0.00681 0.00279 0.02174 0.02552 13 R13 -0.00413 -0.00360 0.00483 0.02688 14 R14 0.00373 0.00221 -0.00253 0.02969 15 R15 -0.03468 0.01014 -0.00015 0.03049 16 R16 0.00398 0.00215 -0.01774 0.03589 17 R17 0.00903 0.01948 -0.02000 0.04200 18 R18 0.01142 0.01275 -0.01202 0.04413 19 R19 0.01767 0.14687 -0.03096 0.05046 20 R20 0.54596 0.56547 -0.00305 0.05970 21 R21 0.00701 0.00106 -0.02244 0.06167 22 R22 0.01072 -0.05267 -0.02071 0.06696 23 R23 -0.01079 -0.00879 -0.01710 0.06801 24 R24 -0.00386 -0.01146 -0.00686 0.07249 25 R25 -0.00946 -0.00499 -0.00946 0.07472 26 R26 -0.00639 -0.00469 0.00290 0.07783 27 A1 -0.06644 -0.05711 -0.04502 0.08517 28 A2 0.06408 0.05574 -0.03452 0.09999 29 A3 0.01734 0.03928 -0.00854 0.11277 30 A4 -0.01911 -0.01918 -0.01044 0.11486 31 A5 0.04197 0.02296 0.01382 0.12549 32 A6 -0.05690 -0.05068 0.05332 0.13824 33 A7 0.02791 0.01740 0.00431 0.14425 34 A8 -0.05936 -0.06036 -0.02814 0.15060 35 A9 0.01061 0.03778 -0.02572 0.15273 36 A10 0.04654 0.05654 0.01249 0.15699 37 A11 -0.06034 -0.06983 -0.01388 0.17109 38 A12 0.02725 0.01267 -0.01981 0.18530 39 A13 -0.00589 -0.00374 0.03214 0.20105 40 A14 0.09113 0.08968 -0.01281 0.21398 41 A15 -0.00741 0.00360 -0.02177 0.22014 42 A16 -0.00727 -0.00402 0.00895 0.24960 43 A17 -0.01455 -0.02093 0.01542 0.25677 44 A18 -0.00551 -0.00674 -0.02690 0.29968 45 A19 0.11492 0.10687 -0.00860 0.30870 46 A20 -0.01735 -0.01659 0.02185 0.33095 47 A21 -0.01221 -0.00804 0.00228 0.33744 48 A22 -0.01627 -0.00888 0.01882 0.34079 49 A23 0.01635 0.02430 0.00077 0.34188 50 A24 -0.02206 -0.03059 -0.00716 0.34226 51 A25 -0.04270 -0.02830 0.00059 0.34293 52 A26 0.04246 0.05427 0.00307 0.34346 53 A27 0.00472 -0.01788 -0.00698 0.34516 54 A28 -0.00870 -0.01049 0.03189 0.35223 55 A29 -0.00192 -0.00050 -0.00006 0.35810 56 A30 0.00841 0.00775 -0.00334 0.35838 57 A31 -0.00680 -0.00650 0.03982 0.36317 58 A32 0.00584 -0.00305 -0.02129 0.37203 59 A33 0.00170 -0.00070 -0.00131 0.40063 60 A34 -0.00520 -0.00564 -0.01351 0.62699 61 A35 0.00070 0.00173 0.10821 0.69472 62 A36 0.00437 0.01420 -0.01828 0.87492 63 A37 -0.08714 -0.07478 0.05409 1.18427 64 A38 0.03711 0.00974 0.000001000.00000 65 A39 -0.01357 -0.01380 0.000001000.00000 66 A40 0.04006 0.12148 0.000001000.00000 67 A41 0.05361 0.07214 0.000001000.00000 68 A42 -0.12842 -0.00584 0.000001000.00000 69 A43 -0.01687 -0.10435 0.000001000.00000 70 A44 -0.03893 -0.01875 0.000001000.00000 71 A45 0.05360 0.03001 0.000001000.00000 72 A46 -0.01157 -0.00818 0.000001000.00000 73 A47 0.00132 0.00352 0.000001000.00000 74 A48 0.01233 0.00326 0.000001000.00000 75 A49 -0.01358 -0.00642 0.000001000.00000 76 A50 0.00950 0.00174 0.000001000.00000 77 A51 -0.00978 0.00678 0.000001000.00000 78 D1 0.05936 0.06646 0.000001000.00000 79 D2 0.01074 0.01272 0.000001000.00000 80 D3 0.01040 0.01251 0.000001000.00000 81 D4 0.06263 0.06617 0.000001000.00000 82 D5 0.01401 0.01243 0.000001000.00000 83 D6 0.01367 0.01221 0.000001000.00000 84 D7 0.01746 0.02663 0.000001000.00000 85 D8 -0.03115 -0.02711 0.000001000.00000 86 D9 -0.03150 -0.02733 0.000001000.00000 87 D10 -0.00801 -0.01690 0.000001000.00000 88 D11 0.04155 0.03659 0.000001000.00000 89 D12 -0.06340 -0.07770 0.000001000.00000 90 D13 -0.02884 -0.03300 0.000001000.00000 91 D14 0.02072 0.02049 0.000001000.00000 92 D15 -0.08423 -0.09381 0.000001000.00000 93 D16 0.02686 0.03402 0.000001000.00000 94 D17 0.07641 0.08751 0.000001000.00000 95 D18 -0.02854 -0.02678 0.000001000.00000 96 D19 -0.02830 -0.01894 0.000001000.00000 97 D20 -0.04570 -0.03699 0.000001000.00000 98 D21 0.02231 0.02203 0.000001000.00000 99 D22 0.00492 0.00398 0.000001000.00000 100 D23 0.05617 0.07424 0.000001000.00000 101 D24 0.03877 0.05619 0.000001000.00000 102 D25 0.00767 0.00370 0.000001000.00000 103 D26 0.03214 0.04165 0.000001000.00000 104 D27 -0.02841 -0.03541 0.000001000.00000 105 D28 -0.00394 0.00255 0.000001000.00000 106 D29 0.00423 -0.02111 0.000001000.00000 107 D30 0.02870 0.01684 0.000001000.00000 108 D31 -0.06790 -0.05540 0.000001000.00000 109 D32 0.06863 0.07275 0.000001000.00000 110 D33 0.17448 0.09979 0.000001000.00000 111 D34 -0.06687 -0.05328 0.000001000.00000 112 D35 0.06967 0.07487 0.000001000.00000 113 D36 0.17551 0.10190 0.000001000.00000 114 D37 -0.01945 -0.00990 0.000001000.00000 115 D38 0.11709 0.11825 0.000001000.00000 116 D39 0.22293 0.14529 0.000001000.00000 117 D40 -0.00728 -0.00703 0.000001000.00000 118 D41 -0.02108 -0.01906 0.000001000.00000 119 D42 0.00709 0.00863 0.000001000.00000 120 D43 0.00269 0.00587 0.000001000.00000 121 D44 -0.01112 -0.00616 0.000001000.00000 122 D45 0.01705 0.02153 0.000001000.00000 123 D46 0.01628 0.01717 0.000001000.00000 124 D47 0.00247 0.00514 0.000001000.00000 125 D48 0.03064 0.03283 0.000001000.00000 126 D49 0.11267 0.12532 0.000001000.00000 127 D50 0.10265 0.11009 0.000001000.00000 128 D51 0.01215 0.02466 0.000001000.00000 129 D52 0.00212 0.00944 0.000001000.00000 130 D53 0.09005 0.11505 0.000001000.00000 131 D54 0.08003 0.09982 0.000001000.00000 132 D55 -0.14060 -0.13508 0.000001000.00000 133 D56 -0.14744 -0.14727 0.000001000.00000 134 D57 -0.13795 -0.13237 0.000001000.00000 135 D58 -0.11854 -0.12085 0.000001000.00000 136 D59 -0.12538 -0.13304 0.000001000.00000 137 D60 -0.11590 -0.11813 0.000001000.00000 138 D61 -0.04110 -0.03206 0.000001000.00000 139 D62 -0.04794 -0.04426 0.000001000.00000 140 D63 -0.03846 -0.02935 0.000001000.00000 141 D64 0.02860 0.02590 0.000001000.00000 142 D65 0.03004 0.03491 0.000001000.00000 143 D66 -0.09928 -0.09683 0.000001000.00000 144 D67 -0.09784 -0.08782 0.000001000.00000 145 D68 -0.07386 -0.08271 0.000001000.00000 146 D69 -0.07242 -0.07369 0.000001000.00000 147 D70 -0.00858 -0.03217 0.000001000.00000 148 D71 0.00323 -0.01524 0.000001000.00000 149 D72 0.00562 0.00060 0.000001000.00000 150 D73 0.01743 0.01754 0.000001000.00000 151 D74 -0.07350 -0.08803 0.000001000.00000 152 D75 -0.08128 -0.10108 0.000001000.00000 153 D76 -0.08067 -0.09325 0.000001000.00000 154 D77 0.04374 0.03065 0.000001000.00000 155 D78 -0.08463 -0.07539 0.000001000.00000 156 D79 0.20588 0.22825 0.000001000.00000 157 D80 0.05085 0.03843 0.000001000.00000 158 D81 -0.07753 -0.06761 0.000001000.00000 159 D82 0.21299 0.23603 0.000001000.00000 160 D83 0.05390 0.03464 0.000001000.00000 161 D84 -0.07448 -0.07140 0.000001000.00000 162 D85 0.21604 0.23223 0.000001000.00000 163 D86 0.16132 0.15761 0.000001000.00000 164 D87 -0.00783 -0.00883 0.000001000.00000 165 D88 0.01556 0.01178 0.000001000.00000 166 D89 0.05212 0.02956 0.000001000.00000 167 D90 0.03847 0.01342 0.000001000.00000 168 D91 -0.01222 -0.01063 0.000001000.00000 169 D92 -0.01420 -0.01865 0.000001000.00000 RFO step: Lambda0=1.600726352D-02 Lambda=-1.52168033D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.04900645 RMS(Int)= 0.00497190 Iteration 2 RMS(Cart)= 0.00377560 RMS(Int)= 0.00227734 Iteration 3 RMS(Cart)= 0.00004100 RMS(Int)= 0.00227694 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00227694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71107 -0.00725 0.00000 -0.06766 -0.06816 3.64291 R2 3.06320 -0.04385 0.00000 -0.10122 -0.09989 2.96331 R3 2.05748 0.00139 0.00000 0.00601 0.00601 2.06349 R4 2.89621 -0.01590 0.00000 -0.01754 -0.01783 2.87839 R5 2.58721 0.09869 0.00000 0.06096 0.06062 2.64783 R6 2.10147 0.01001 0.00000 0.00129 0.00129 2.10276 R7 2.77262 0.00311 0.00000 0.01974 0.01939 2.79201 R8 3.65882 -0.00714 0.00000 -0.07014 -0.06911 3.58970 R9 2.76545 0.01127 0.00000 -0.00146 -0.00137 2.76408 R10 2.08227 0.00568 0.00000 0.00641 0.00641 2.08868 R11 2.89681 0.00179 0.00000 -0.00465 -0.00442 2.89239 R12 2.05430 -0.00038 0.00000 0.00270 0.00270 2.05700 R13 2.79693 -0.00921 0.00000 0.00039 0.00037 2.79730 R14 2.05358 0.00220 0.00000 0.00182 0.00182 2.05539 R15 2.68140 -0.03954 0.00000 -0.05948 -0.05978 2.62162 R16 2.06025 0.00354 0.00000 0.00268 0.00268 2.06293 R17 2.11775 0.01138 0.00000 -0.00741 -0.00741 2.11035 R18 2.05682 0.01948 0.00000 0.01815 0.01815 2.07496 R19 3.11438 0.03984 0.00000 -0.01607 -0.01584 3.09854 R20 4.32318 0.03392 0.00000 0.01264 0.01197 4.33515 R21 2.06454 0.00236 0.00000 0.00811 0.00811 2.07265 R22 2.15818 0.01060 0.00000 -0.01927 -0.01927 2.13891 R23 2.66721 -0.01313 0.00000 -0.00647 -0.00664 2.66056 R24 2.34537 -0.03751 0.00000 -0.01856 -0.01838 2.32698 R25 2.65623 -0.00913 0.00000 -0.00401 -0.00436 2.65188 R26 2.32079 -0.01511 0.00000 -0.00692 -0.00692 2.31386 A1 2.23901 -0.02530 0.00000 -0.04876 -0.04982 2.18920 A2 1.46574 0.01695 0.00000 0.02230 0.02212 1.48786 A3 1.78440 -0.00855 0.00000 -0.01405 -0.01309 1.77131 A4 2.10783 -0.00814 0.00000 -0.00874 -0.00818 2.09965 A5 1.65316 0.02597 0.00000 0.05210 0.05248 1.70564 A6 2.25615 -0.01218 0.00000 -0.02650 -0.02711 2.22904 A7 1.68214 -0.00184 0.00000 0.00854 0.00949 1.69163 A8 2.00767 -0.02727 0.00000 -0.07030 -0.07045 1.93722 A9 2.00783 0.02544 0.00000 0.03560 0.03536 2.04320 A10 1.94598 0.02359 0.00000 0.04236 0.04288 1.98886 A11 2.09718 -0.03207 0.00000 -0.06439 -0.06512 2.03207 A12 1.74026 0.00933 0.00000 0.03884 0.04092 1.78118 A13 1.81036 -0.00933 0.00000 -0.03172 -0.03133 1.77903 A14 1.40148 0.02557 0.00000 0.06098 0.06132 1.46280 A15 1.82522 -0.01236 0.00000 -0.00701 -0.00775 1.81747 A16 2.06247 -0.01032 0.00000 -0.01343 -0.01338 2.04909 A17 2.10974 0.01580 0.00000 0.01449 0.01432 2.12406 A18 2.04319 -0.00769 0.00000 -0.00921 -0.00913 2.03405 A19 1.35740 0.03743 0.00000 0.07059 0.07185 1.42924 A20 2.12982 0.00062 0.00000 -0.00114 -0.00068 2.12914 A21 1.91515 -0.01364 0.00000 -0.01593 -0.01723 1.89792 A22 1.90252 -0.01494 0.00000 -0.02040 -0.02072 1.88181 A23 1.86983 0.00062 0.00000 -0.00291 -0.00340 1.86642 A24 2.11670 0.00299 0.00000 -0.00265 -0.00286 2.11385 A25 2.26621 -0.00644 0.00000 -0.01335 -0.01310 2.25311 A26 1.81876 0.00933 0.00000 0.01558 0.01521 1.83397 A27 2.17382 -0.00302 0.00000 -0.00257 -0.00250 2.17132 A28 2.06868 -0.00230 0.00000 -0.00792 -0.00775 2.06093 A29 2.06718 0.00181 0.00000 0.00554 0.00543 2.07260 A30 2.12616 -0.00010 0.00000 0.00314 0.00301 2.12916 A31 1.88071 -0.00301 0.00000 0.00588 0.00731 1.88802 A32 1.89683 0.00586 0.00000 0.02810 0.02766 1.92450 A33 1.92676 -0.01066 0.00000 -0.02430 -0.02635 1.90042 A34 1.93000 -0.00011 0.00000 -0.00355 -0.00456 1.92543 A35 1.99016 0.01178 0.00000 0.00107 0.00118 1.99135 A36 1.83793 -0.00391 0.00000 -0.00593 -0.00425 1.83368 A37 2.29104 0.00398 0.00000 0.01935 0.01970 2.31074 A38 1.63403 -0.00982 0.00000 -0.00280 -0.00266 1.63137 A39 2.15524 -0.01263 0.00000 -0.02130 -0.02441 2.13083 A40 2.38442 0.03314 0.00000 -0.00213 -0.01824 2.36618 A41 2.34786 0.00972 0.00000 -0.04513 -0.05176 2.29610 A42 0.93197 0.05145 0.00000 0.13051 0.13920 1.07117 A43 1.73673 -0.02260 0.00000 0.01110 0.02380 1.76052 A44 2.06984 -0.02122 0.00000 -0.04416 -0.04400 2.02584 A45 2.19694 0.01969 0.00000 0.03387 0.03373 2.23067 A46 2.00064 0.00077 0.00000 0.01035 0.01036 2.01100 A47 1.92898 0.00575 0.00000 0.00310 0.00294 1.93192 A48 2.28402 0.00469 0.00000 0.01077 0.01082 2.29483 A49 2.06925 -0.01026 0.00000 -0.01334 -0.01330 2.05595 A50 1.85203 0.00370 0.00000 0.00540 0.00509 1.85712 A51 0.88063 0.00660 0.00000 0.01497 0.01434 0.89497 D1 -1.14019 0.02621 0.00000 0.04823 0.04772 -1.09246 D2 3.09516 0.00986 0.00000 0.01980 0.01880 3.11396 D3 1.08695 -0.00115 0.00000 -0.00621 -0.00752 1.07943 D4 1.03973 0.01968 0.00000 0.03574 0.03566 1.07539 D5 -1.00811 0.00333 0.00000 0.00730 0.00673 -1.00138 D6 -3.01631 -0.00769 0.00000 -0.01870 -0.01959 -3.03590 D7 -2.99318 0.01014 0.00000 0.01236 0.01160 -2.98158 D8 1.24217 -0.00621 0.00000 -0.01608 -0.01732 1.22484 D9 -0.76604 -0.01723 0.00000 -0.04208 -0.04365 -0.80968 D10 -0.05813 -0.00326 0.00000 -0.02868 -0.02910 -0.08723 D11 1.77311 0.00113 0.00000 -0.01109 -0.01049 1.76263 D12 -1.87388 -0.01756 0.00000 -0.04997 -0.04966 -1.92354 D13 -1.94886 0.00127 0.00000 -0.01099 -0.01178 -1.96065 D14 -0.11762 0.00567 0.00000 0.00661 0.00683 -0.11080 D15 2.51857 -0.01303 0.00000 -0.03228 -0.03235 2.48623 D16 1.85548 -0.00141 0.00000 -0.02013 -0.02159 1.83390 D17 -2.59646 0.00299 0.00000 -0.00253 -0.00297 -2.59944 D18 0.03973 -0.01571 0.00000 -0.04142 -0.04215 -0.00242 D19 2.30738 -0.00587 0.00000 0.00696 0.00643 2.31381 D20 -0.63359 -0.00080 0.00000 0.00613 0.00562 -0.62797 D21 0.02364 0.01431 0.00000 0.04442 0.04478 0.06842 D22 -2.91732 0.01938 0.00000 0.04359 0.04397 -2.87336 D23 -2.36626 0.00632 0.00000 0.01809 0.01801 -2.34825 D24 0.97596 0.01139 0.00000 0.01726 0.01720 0.99316 D25 -1.95015 0.01134 0.00000 0.02236 0.02209 -1.92806 D26 0.95955 0.01081 0.00000 0.02140 0.02084 0.98039 D27 0.14610 -0.01207 0.00000 -0.03768 -0.03787 0.10823 D28 3.05580 -0.01261 0.00000 -0.03864 -0.03912 3.01668 D29 2.17081 -0.00271 0.00000 0.00432 0.00431 2.17512 D30 -1.20267 -0.00325 0.00000 0.00336 0.00306 -1.19961 D31 -0.49198 0.00300 0.00000 0.02963 0.03267 -0.45932 D32 2.16382 -0.01179 0.00000 -0.08704 -0.08666 2.07716 D33 -1.13077 -0.03776 0.00000 -0.22480 -0.22574 -1.35651 D34 1.50489 -0.00284 0.00000 0.02178 0.02372 1.52862 D35 -2.12249 -0.01763 0.00000 -0.09489 -0.09561 -2.21809 D36 0.86610 -0.04360 0.00000 -0.23265 -0.23468 0.63142 D37 -2.64961 0.01681 0.00000 0.07070 0.07202 -2.57759 D38 0.00620 0.00202 0.00000 -0.04597 -0.04731 -0.04111 D39 2.99479 -0.02396 0.00000 -0.18373 -0.18638 2.80840 D40 1.12834 0.01503 0.00000 0.02386 0.02508 1.15342 D41 -0.96527 0.00339 0.00000 0.00476 0.00537 -0.95990 D42 2.99824 0.01013 0.00000 0.02550 0.02636 3.02460 D43 -3.11586 0.00980 0.00000 0.02359 0.02396 -3.09190 D44 1.07372 -0.00183 0.00000 0.00449 0.00426 1.07798 D45 -1.24595 0.00491 0.00000 0.02523 0.02524 -1.22071 D46 -1.09778 0.00792 0.00000 0.02709 0.02807 -1.06971 D47 3.09180 -0.00371 0.00000 0.00800 0.00837 3.10016 D48 0.77212 0.00303 0.00000 0.02873 0.02935 0.80147 D49 -1.55091 0.02335 0.00000 0.04064 0.04150 -1.50942 D50 1.37516 0.02035 0.00000 0.04484 0.04533 1.42049 D51 -3.05570 0.00087 0.00000 -0.01038 -0.00997 -3.06567 D52 -0.12963 -0.00212 0.00000 -0.00617 -0.00614 -0.13576 D53 0.48434 0.00897 0.00000 0.01474 0.01471 0.49905 D54 -2.87277 0.00598 0.00000 0.01895 0.01854 -2.85423 D55 -2.16398 -0.01049 0.00000 -0.03394 -0.03384 -2.19782 D56 -0.07199 -0.00905 0.00000 -0.01898 -0.01888 -0.09088 D57 1.93554 -0.01623 0.00000 -0.02341 -0.02319 1.91236 D58 2.09150 0.00225 0.00000 0.00451 0.00491 2.09641 D59 -2.09970 0.00369 0.00000 0.01947 0.01987 -2.07984 D60 -0.09217 -0.00349 0.00000 0.01503 0.01557 -0.07660 D61 -0.65587 0.01092 0.00000 0.03036 0.03038 -0.62549 D62 1.43611 0.01237 0.00000 0.04533 0.04534 1.48145 D63 -2.83953 0.00519 0.00000 0.04089 0.04103 -2.79850 D64 -0.09185 0.01368 0.00000 0.03023 0.03017 -0.06168 D65 3.00156 0.01799 0.00000 0.04332 0.04360 3.04516 D66 -1.53744 -0.02389 0.00000 -0.04190 -0.04262 -1.58006 D67 1.55597 -0.01958 0.00000 -0.02881 -0.02919 1.52679 D68 2.54880 -0.00560 0.00000 -0.00776 -0.00781 2.54099 D69 -0.64097 -0.00129 0.00000 0.00534 0.00562 -0.63535 D70 0.04573 0.00243 0.00000 0.00528 0.00505 0.05078 D71 -2.87270 0.00529 0.00000 0.00068 0.00083 -2.87187 D72 2.97142 0.00121 0.00000 0.00233 0.00187 2.97329 D73 0.05298 0.00408 0.00000 -0.00227 -0.00234 0.05064 D74 1.74688 -0.01340 0.00000 -0.02820 -0.02910 1.71779 D75 -2.47526 -0.01357 0.00000 -0.00609 -0.00576 -2.48102 D76 -0.31767 -0.00180 0.00000 -0.01059 -0.00960 -0.32727 D77 -0.64692 -0.02220 0.00000 -0.05574 -0.05670 -0.70363 D78 3.07245 0.00775 0.00000 0.06859 0.06531 3.13777 D79 1.95934 -0.01130 0.00000 -0.20278 -0.19434 1.76500 D80 -2.76692 -0.01864 0.00000 -0.04593 -0.04752 -2.81444 D81 0.95246 0.01131 0.00000 0.07840 0.07450 1.02696 D82 -0.16066 -0.00773 0.00000 -0.19297 -0.18515 -0.34580 D83 1.39740 -0.02279 0.00000 -0.03806 -0.03962 1.35778 D84 -1.16641 0.00716 0.00000 0.08627 0.08240 -1.08401 D85 -2.27952 -0.01188 0.00000 -0.18510 -0.17725 -2.45677 D86 -1.83581 0.01610 0.00000 0.04602 0.04574 -1.79007 D87 -0.08006 -0.00765 0.00000 -0.03093 -0.03008 -0.11014 D88 2.88295 -0.00964 0.00000 -0.02663 -0.02572 2.85723 D89 1.58782 0.00607 0.00000 0.00679 0.00599 1.59381 D90 -1.36008 0.01330 0.00000 0.01164 0.01067 -1.34941 D91 0.10170 -0.00323 0.00000 -0.00039 -0.00007 0.10163 D92 -2.99841 -0.00734 0.00000 -0.01235 -0.01213 -3.01054 Item Value Threshold Converged? Maximum Force 0.098689 0.000450 NO RMS Force 0.017002 0.000300 NO Maximum Displacement 0.399678 0.001800 NO RMS Displacement 0.050319 0.001200 NO Predicted change in Energy=-9.181456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131953 -0.413132 0.682989 2 6 0 0.545542 0.035977 2.430987 3 6 0 1.031914 1.551960 0.579232 4 6 0 0.158522 0.382632 -0.636621 5 1 0 0.332530 -1.386661 0.852848 6 1 0 0.896092 0.045623 -1.362764 7 6 0 1.905025 -0.122549 2.131072 8 1 0 2.598220 -0.887630 2.473347 9 6 0 2.138145 0.721877 1.055337 10 1 0 3.035934 0.639970 0.439725 11 1 0 1.207924 2.165331 -0.323232 12 1 0 0.166777 -0.673709 3.199790 13 6 0 -0.084639 2.018668 1.516351 14 1 0 -0.090244 3.135385 1.522474 15 1 0 -1.054391 1.634382 1.173479 16 6 0 0.143960 1.342285 2.992421 17 1 0 -0.424780 1.424931 3.926593 18 1 0 0.454412 2.419370 2.835520 19 6 0 -1.603306 -0.045380 0.824211 20 6 0 -1.085475 1.059335 -1.067599 21 8 0 -2.152365 0.722042 -0.220685 22 8 0 -2.319798 -0.167213 1.818246 23 8 0 -1.306052 1.848753 -1.977230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.927744 0.000000 3 C 2.286250 2.442081 0.000000 4 C 1.568116 3.111298 1.899589 0.000000 5 H 1.091950 2.135368 3.033067 2.319309 0.000000 6 H 2.335045 3.809925 2.461472 1.088516 2.697773 7 C 2.516081 1.401169 2.444282 3.311436 2.388425 8 H 3.299147 2.251295 3.463031 4.151818 2.829912 9 C 2.565197 2.213427 1.462690 2.626160 2.783376 10 H 3.347194 3.245301 2.206192 3.082895 3.403865 11 H 3.075098 3.543815 1.105281 2.092241 3.842672 12 H 2.547829 1.112734 3.545334 3.979193 2.458437 13 C 2.571067 2.272609 1.530588 2.714964 3.494357 14 H 3.646704 3.291800 2.157818 3.507311 4.590864 15 H 2.298649 2.587665 2.170850 2.512867 3.339619 16 C 2.913948 1.477469 2.579905 3.753811 3.472819 17 H 3.739678 2.259990 3.652796 4.716943 4.233967 18 H 3.605591 2.419197 2.485306 4.036288 4.293217 19 C 1.523176 2.684380 3.091260 2.328361 2.355273 20 C 2.478290 3.993442 2.727281 1.480269 3.417857 21 O 2.487430 3.844574 3.386482 2.372425 3.431297 22 O 2.477085 2.937160 3.965436 3.531398 3.074717 23 O 3.683938 5.113408 3.477020 2.468141 4.600239 6 7 8 9 10 6 H 0.000000 7 C 3.640483 0.000000 8 H 4.299296 1.087667 0.000000 9 C 2.801290 1.387302 2.193840 0.000000 10 H 2.860269 2.172796 2.580847 1.091655 0.000000 11 H 2.381392 3.426946 4.367419 2.202118 2.500090 12 H 4.676136 2.113633 2.546645 3.229959 4.192347 13 C 3.625471 2.986881 4.069416 2.614378 3.577416 14 H 4.340977 3.868543 4.931191 3.317975 4.143963 15 H 3.572263 3.572386 4.625124 3.322486 4.272939 16 C 4.605939 2.447246 3.356389 2.848504 3.920844 17 H 5.623565 3.323640 4.074112 3.912414 4.975032 18 H 4.843072 3.010296 3.957693 2.980854 3.945928 19 C 3.322368 3.744626 4.591498 3.826298 4.705324 20 C 2.245292 4.535574 5.467959 3.874592 4.408390 21 O 3.324902 4.765135 5.693584 4.476238 5.230805 22 O 4.528363 4.236624 5.013487 4.609313 5.588893 23 O 2.911749 5.574513 6.522175 4.725337 5.114262 11 12 13 14 15 11 H 0.000000 12 H 4.642825 0.000000 13 C 2.253063 3.185291 0.000000 14 H 2.456192 4.169970 1.116747 0.000000 15 H 2.764077 3.305220 1.098024 1.817797 0.000000 16 C 3.578126 2.026760 1.639676 2.330408 2.197708 17 H 4.612475 2.298363 2.505491 2.969402 2.831946 18 H 3.257304 3.127710 1.480320 1.591671 2.378040 19 C 3.755913 3.028426 2.654374 3.590848 1.801359 20 C 2.652732 4.773069 2.932369 3.465393 2.313888 21 O 3.658571 4.361902 2.995667 3.621487 1.995395 22 O 4.740413 2.889335 3.140884 3.995691 2.294063 23 O 3.025890 5.944206 3.704839 3.921931 3.168005 16 17 18 19 20 16 C 0.000000 17 H 1.096801 0.000000 18 H 1.131862 1.718234 0.000000 19 C 3.111219 3.629809 3.788741 0.000000 20 C 4.251510 5.050954 4.410815 2.251109 0.000000 21 O 3.997732 4.547363 4.360802 1.407910 1.403312 22 O 3.118873 3.251329 3.927022 1.231385 3.369878 23 O 5.201585 5.984262 5.156297 3.394728 1.224445 21 22 23 21 O 0.000000 22 O 2.230706 0.000000 23 O 2.251927 4.415591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125907 0.180050 -1.113009 2 6 0 -1.811371 0.604259 -0.279072 3 6 0 -0.547525 -1.302650 0.575415 4 6 0 0.773536 -1.057079 -0.767317 5 1 0 -0.685606 0.209593 -2.050142 6 1 0 0.787787 -1.951134 -1.388065 7 6 0 -2.497365 -0.546396 -0.689779 8 1 0 -3.307247 -0.641864 -1.409499 9 6 0 -1.735690 -1.607123 -0.221468 10 1 0 -1.874539 -2.625579 -0.589137 11 1 0 0.091594 -2.151241 0.880481 12 1 0 -2.231222 1.550413 -0.687355 13 6 0 -0.454068 -0.034918 1.427952 14 1 0 -0.306301 -0.340672 2.491815 15 1 0 0.383965 0.589278 1.090704 16 6 0 -1.793402 0.875995 1.173082 17 1 0 -2.106854 1.841195 1.589145 18 1 0 -1.735964 0.247164 2.112436 19 6 0 0.779295 1.259546 -0.533904 20 6 0 1.997679 -0.579515 -0.085699 21 8 0 2.018865 0.822502 -0.029256 22 8 0 0.490564 2.428538 -0.276221 23 8 0 2.924733 -1.186060 0.435779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3982891 0.8461897 0.6768453 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7891621494 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.009585 0.003765 0.012522 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.159213086404 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0034 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 -0.045922253 0.007321164 -0.011720572 2 6 -0.049206093 -0.028747568 0.068792448 3 6 -0.015220073 -0.000780519 -0.052531727 4 6 0.031358009 0.002429472 0.101663205 5 1 -0.015207551 -0.012874870 -0.016643506 6 1 -0.001042711 -0.002679480 -0.001148755 7 6 0.054390979 0.033165432 -0.070011284 8 1 0.000581653 0.000360474 0.006244166 9 6 0.017601475 -0.011622676 0.011932519 10 1 0.005701437 0.007188678 0.001007864 11 1 0.012268584 0.022016327 0.011870964 12 1 -0.010977433 -0.017023711 -0.012932457 13 6 -0.006500645 0.000503332 -0.020080583 14 1 -0.005863648 0.006688290 -0.005858458 15 1 -0.007970027 0.029003196 0.005014127 16 6 -0.012618649 0.039455228 -0.074650438 17 1 -0.019848911 -0.011798506 -0.009719180 18 1 0.067286105 0.000845393 0.064777100 19 6 -0.005110911 -0.038071179 0.034395376 20 6 0.004640464 -0.004227045 -0.011362287 21 8 0.009379747 -0.009228212 -0.009166307 22 8 -0.004049272 -0.006505389 -0.015830320 23 8 -0.003670278 -0.005417830 0.005958105 ------------------------------------------------------------------- Cartesian Forces: Max 0.101663205 RMS 0.028969485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064798775 RMS 0.012723638 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 --- -0.21814 -0.00591 0.00786 0.00867 0.01100 Eigenvalues --- 0.01119 0.01359 0.01689 0.02262 0.02357 Eigenvalues --- 0.02459 0.02593 0.02761 0.03003 0.03142 Eigenvalues --- 0.03691 0.04314 0.04443 0.05045 0.06091 Eigenvalues --- 0.06297 0.06597 0.06807 0.07241 0.07552 Eigenvalues --- 0.07778 0.08479 0.09979 0.10350 0.11129 Eigenvalues --- 0.12351 0.13757 0.14139 0.15222 0.15281 Eigenvalues --- 0.15680 0.16418 0.18072 0.20129 0.21422 Eigenvalues --- 0.22067 0.24971 0.25656 0.30244 0.30884 Eigenvalues --- 0.33023 0.33756 0.34139 0.34188 0.34283 Eigenvalues --- 0.34297 0.34347 0.34565 0.35207 0.35811 Eigenvalues --- 0.35851 0.36255 0.37163 0.40047 0.62757 Eigenvalues --- 0.69112 0.87492 1.134851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D82 D85 D79 D86 1 0.58193 0.20239 0.20109 0.19233 0.16932 D56 R19 D55 D59 D57 1 -0.15515 0.15318 -0.14313 -0.13761 -0.13598 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11658 -0.07129 0.05826 -0.21814 2 R2 -0.08715 -0.06814 -0.09252 -0.00591 3 R3 0.00724 0.00543 0.00953 0.00786 4 R4 -0.01398 -0.00933 0.00568 0.00867 5 R5 0.06903 0.03323 -0.00062 0.01100 6 R6 0.00860 0.00942 0.00955 0.01119 7 R7 0.01497 0.03399 0.00681 0.01359 8 R8 -0.09879 -0.05640 0.01217 0.01689 9 R9 0.01588 0.00915 0.01242 0.02262 10 R10 0.00800 0.00438 -0.00726 0.02357 11 R11 0.00024 -0.00703 -0.01722 0.02459 12 R12 0.00696 0.00298 -0.01556 0.02593 13 R13 -0.00424 -0.00274 0.00505 0.02761 14 R14 0.00389 0.00190 0.00151 0.03003 15 R15 -0.04157 -0.00182 0.00156 0.03142 16 R16 0.00421 0.00141 -0.01486 0.03691 17 R17 0.00903 0.01698 -0.01716 0.04314 18 R18 0.01204 0.01191 -0.00651 0.04443 19 R19 0.01922 0.15318 0.02394 0.05045 20 R20 0.55295 0.58193 0.00416 0.06091 21 R21 0.00744 0.00262 -0.01705 0.06297 22 R22 0.01040 -0.06616 0.02192 0.06597 23 R23 -0.01194 -0.00952 0.00349 0.06807 24 R24 -0.00438 -0.01074 -0.00773 0.07241 25 R25 -0.01059 -0.00491 0.00564 0.07552 26 R26 -0.00685 -0.00510 0.00887 0.07778 27 A1 -0.07063 -0.06310 -0.03467 0.08479 28 A2 0.06561 0.05850 -0.01374 0.09979 29 A3 0.01880 0.04063 -0.02230 0.10350 30 A4 -0.01804 -0.01901 -0.00900 0.11129 31 A5 0.04657 0.03177 0.01258 0.12351 32 A6 -0.05931 -0.05689 0.03312 0.13757 33 A7 0.02825 0.01886 0.00722 0.14139 34 A8 -0.06211 -0.07172 -0.00918 0.15222 35 A9 0.01065 0.04521 -0.02156 0.15281 36 A10 0.04987 0.06426 -0.00433 0.15680 37 A11 -0.05916 -0.07560 -0.02003 0.16418 38 A12 0.02960 0.01833 -0.01475 0.18072 39 A13 -0.00697 -0.00655 0.02149 0.20129 40 A14 0.09589 0.09894 -0.00668 0.21422 41 A15 -0.00879 0.00348 -0.01578 0.22067 42 A16 -0.00888 -0.00608 0.00594 0.24971 43 A17 -0.01371 -0.02141 0.00970 0.25656 44 A18 -0.00720 -0.00841 -0.01174 0.30244 45 A19 0.12292 0.11823 -0.00553 0.30884 46 A20 -0.01906 -0.01876 0.01228 0.33023 47 A21 -0.01627 -0.01101 0.00732 0.33756 48 A22 -0.01839 -0.01030 0.00692 0.34139 49 A23 0.01544 0.02376 0.00051 0.34188 50 A24 -0.02303 -0.03446 0.00488 0.34283 51 A25 -0.04434 -0.02792 -0.00215 0.34297 52 A26 0.04510 0.05665 0.00172 0.34347 53 A27 0.00356 -0.02065 -0.00338 0.34565 54 A28 -0.00927 -0.01112 0.02063 0.35207 55 A29 -0.00202 0.00016 -0.00005 0.35811 56 A30 0.00884 0.00748 -0.00252 0.35851 57 A31 -0.00859 -0.00554 0.02522 0.36255 58 A32 0.00796 0.00095 -0.01238 0.37163 59 A33 0.00281 -0.00263 -0.00077 0.40047 60 A34 -0.00462 -0.00746 -0.00648 0.62757 61 A35 0.00135 -0.00157 0.06774 0.69112 62 A36 0.00196 0.01680 -0.00924 0.87492 63 A37 -0.08893 -0.07697 0.01924 1.13485 64 A38 0.03849 0.00576 0.000001000.00000 65 A39 -0.00549 -0.00276 0.000001000.00000 66 A40 0.06154 0.12682 0.000001000.00000 67 A41 0.06247 0.06866 0.000001000.00000 68 A42 -0.14875 -0.01664 0.000001000.00000 69 A43 -0.03709 -0.11978 0.000001000.00000 70 A44 -0.04185 -0.02569 0.000001000.00000 71 A45 0.05708 0.03518 0.000001000.00000 72 A46 -0.01209 -0.00598 0.000001000.00000 73 A47 0.00195 0.00379 0.000001000.00000 74 A48 0.01283 0.00384 0.000001000.00000 75 A49 -0.01471 -0.00730 0.000001000.00000 76 A50 0.00973 0.00095 0.000001000.00000 77 A51 -0.00968 0.00686 0.000001000.00000 78 D1 0.06023 0.06950 0.000001000.00000 79 D2 0.01155 0.01272 0.000001000.00000 80 D3 0.01272 0.01240 0.000001000.00000 81 D4 0.06271 0.06790 0.000001000.00000 82 D5 0.01403 0.01112 0.000001000.00000 83 D6 0.01520 0.01080 0.000001000.00000 84 D7 0.01571 0.02312 0.000001000.00000 85 D8 -0.03297 -0.03366 0.000001000.00000 86 D9 -0.03180 -0.03398 0.000001000.00000 87 D10 -0.00958 -0.02158 0.000001000.00000 88 D11 0.04300 0.03768 0.000001000.00000 89 D12 -0.06526 -0.08431 0.000001000.00000 90 D13 -0.03128 -0.03811 0.000001000.00000 91 D14 0.02129 0.02115 0.000001000.00000 92 D15 -0.08697 -0.10084 0.000001000.00000 93 D16 0.02374 0.03105 0.000001000.00000 94 D17 0.07631 0.09032 0.000001000.00000 95 D18 -0.03195 -0.03167 0.000001000.00000 96 D19 -0.02741 -0.01535 0.000001000.00000 97 D20 -0.04445 -0.03595 0.000001000.00000 98 D21 0.02498 0.02706 0.000001000.00000 99 D22 0.00794 0.00647 0.000001000.00000 100 D23 0.05741 0.07803 0.000001000.00000 101 D24 0.04037 0.05744 0.000001000.00000 102 D25 0.00725 0.00606 0.000001000.00000 103 D26 0.03059 0.04306 0.000001000.00000 104 D27 -0.03060 -0.04294 0.000001000.00000 105 D28 -0.00726 -0.00594 0.000001000.00000 106 D29 0.00400 -0.02479 0.000001000.00000 107 D30 0.02734 0.01221 0.000001000.00000 108 D31 -0.06937 -0.04968 0.000001000.00000 109 D32 0.06803 0.06117 0.000001000.00000 110 D33 0.16667 0.06324 0.000001000.00000 111 D34 -0.06879 -0.04808 0.000001000.00000 112 D35 0.06861 0.06277 0.000001000.00000 113 D36 0.16725 0.06484 0.000001000.00000 114 D37 -0.01895 0.00162 0.000001000.00000 115 D38 0.11846 0.11248 0.000001000.00000 116 D39 0.21709 0.11454 0.000001000.00000 117 D40 -0.00528 -0.00403 0.000001000.00000 118 D41 -0.02032 -0.01826 0.000001000.00000 119 D42 0.01061 0.01561 0.000001000.00000 120 D43 0.00319 0.00785 0.000001000.00000 121 D44 -0.01185 -0.00637 0.000001000.00000 122 D45 0.01908 0.02750 0.000001000.00000 123 D46 0.01755 0.02167 0.000001000.00000 124 D47 0.00251 0.00745 0.000001000.00000 125 D48 0.03344 0.04132 0.000001000.00000 126 D49 0.11641 0.13394 0.000001000.00000 127 D50 0.10501 0.11715 0.000001000.00000 128 D51 0.01205 0.02531 0.000001000.00000 129 D52 0.00065 0.00851 0.000001000.00000 130 D53 0.09251 0.12212 0.000001000.00000 131 D54 0.08111 0.10532 0.000001000.00000 132 D55 -0.14427 -0.14313 0.000001000.00000 133 D56 -0.15050 -0.15515 0.000001000.00000 134 D57 -0.14221 -0.13598 0.000001000.00000 135 D58 -0.12076 -0.12559 0.000001000.00000 136 D59 -0.12700 -0.13761 0.000001000.00000 137 D60 -0.11871 -0.11844 0.000001000.00000 138 D61 -0.04059 -0.03014 0.000001000.00000 139 D62 -0.04683 -0.04215 0.000001000.00000 140 D63 -0.03854 -0.02299 0.000001000.00000 141 D64 0.03047 0.02855 0.000001000.00000 142 D65 0.03285 0.04050 0.000001000.00000 143 D66 -0.10438 -0.10537 0.000001000.00000 144 D67 -0.10199 -0.09341 0.000001000.00000 145 D68 -0.07523 -0.08646 0.000001000.00000 146 D69 -0.07284 -0.07451 0.000001000.00000 147 D70 -0.00967 -0.03610 0.000001000.00000 148 D71 0.00360 -0.01770 0.000001000.00000 149 D72 0.00365 -0.00332 0.000001000.00000 150 D73 0.01693 0.01509 0.000001000.00000 151 D74 -0.07586 -0.09435 0.000001000.00000 152 D75 -0.08440 -0.10533 0.000001000.00000 153 D76 -0.08416 -0.10102 0.000001000.00000 154 D77 0.04486 0.02460 0.000001000.00000 155 D78 -0.07288 -0.05763 0.000001000.00000 156 D79 0.18035 0.19233 0.000001000.00000 157 D80 0.05293 0.03467 0.000001000.00000 158 D81 -0.06481 -0.04757 0.000001000.00000 159 D82 0.18842 0.20239 0.000001000.00000 160 D83 0.05654 0.03336 0.000001000.00000 161 D84 -0.06121 -0.04887 0.000001000.00000 162 D85 0.19203 0.20109 0.000001000.00000 163 D86 0.16733 0.16932 0.000001000.00000 164 D87 -0.00775 -0.01100 0.000001000.00000 165 D88 0.01585 0.01220 0.000001000.00000 166 D89 0.05199 0.02823 0.000001000.00000 167 D90 0.03805 0.00975 0.000001000.00000 168 D91 -0.01231 -0.01011 0.000001000.00000 169 D92 -0.01489 -0.02045 0.000001000.00000 RFO step: Lambda0=1.458472145D-02 Lambda=-1.23468915D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.04706470 RMS(Int)= 0.00698553 Iteration 2 RMS(Cart)= 0.00514198 RMS(Int)= 0.00234715 Iteration 3 RMS(Cart)= 0.00008685 RMS(Int)= 0.00234529 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00234529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64291 -0.01504 0.00000 -0.09985 -0.09980 3.54311 R2 2.96331 -0.02230 0.00000 -0.02116 -0.01933 2.94398 R3 2.06349 0.00242 0.00000 0.00916 0.00916 2.07265 R4 2.87839 -0.00960 0.00000 -0.00674 -0.00753 2.87085 R5 2.64783 0.06480 0.00000 0.05516 0.05516 2.70299 R6 2.10276 0.00566 0.00000 -0.00233 -0.00233 2.10043 R7 2.79201 0.00767 0.00000 0.02919 0.02864 2.82065 R8 3.58970 -0.01343 0.00000 -0.09616 -0.09527 3.49443 R9 2.76408 0.01303 0.00000 0.02156 0.02128 2.78536 R10 2.08868 0.00448 0.00000 0.00727 0.00727 2.09594 R11 2.89239 0.00534 0.00000 0.01031 0.01010 2.90249 R12 2.05700 0.00089 0.00000 0.00549 0.00549 2.06249 R13 2.79730 -0.00324 0.00000 0.00866 0.00865 2.80595 R14 2.05539 0.00208 0.00000 0.00333 0.00333 2.05872 R15 2.62162 -0.01466 0.00000 -0.00270 -0.00314 2.61848 R16 2.06293 0.00358 0.00000 0.00619 0.00619 2.06912 R17 2.11035 0.00669 0.00000 -0.00734 -0.00734 2.10301 R18 2.07496 0.01305 0.00000 0.01589 0.01631 2.09128 R19 3.09854 0.01808 0.00000 -0.03510 -0.03561 3.06293 R20 4.33515 0.03254 0.00000 -0.03263 -0.03266 4.30249 R21 2.07265 0.00113 0.00000 0.00409 0.00409 2.07674 R22 2.13891 0.01028 0.00000 -0.00717 -0.00717 2.13174 R23 2.66056 -0.00654 0.00000 0.00314 0.00308 2.66364 R24 2.32698 -0.02106 0.00000 -0.01009 -0.01054 2.31644 R25 2.65188 -0.00500 0.00000 0.00078 0.00068 2.65255 R26 2.31386 -0.00726 0.00000 -0.00219 -0.00219 2.31167 A1 2.18920 -0.02151 0.00000 -0.04754 -0.04810 2.14110 A2 1.48786 0.01268 0.00000 0.02107 0.02112 1.50898 A3 1.77131 -0.00285 0.00000 -0.00361 -0.00292 1.76838 A4 2.09965 -0.00397 0.00000 0.00116 0.00173 2.10137 A5 1.70564 0.01773 0.00000 0.03126 0.03108 1.73672 A6 2.22904 -0.01012 0.00000 -0.02022 -0.02046 2.20858 A7 1.69163 0.00271 0.00000 0.01292 0.01337 1.70500 A8 1.93722 -0.02224 0.00000 -0.05651 -0.05597 1.88125 A9 2.04320 0.01481 0.00000 0.02193 0.02063 2.06382 A10 1.98886 0.01734 0.00000 0.03416 0.03440 2.02326 A11 2.03207 -0.02538 0.00000 -0.06205 -0.06209 1.96997 A12 1.78118 0.01188 0.00000 0.04497 0.04654 1.82772 A13 1.77903 -0.00777 0.00000 -0.03307 -0.03308 1.74595 A14 1.46280 0.02287 0.00000 0.06423 0.06496 1.52776 A15 1.81747 -0.00779 0.00000 -0.00335 -0.00444 1.81302 A16 2.04909 -0.00731 0.00000 -0.00922 -0.00911 2.03998 A17 2.12406 0.00873 0.00000 0.00425 0.00426 2.12833 A18 2.03405 -0.00443 0.00000 -0.00465 -0.00491 2.02915 A19 1.42924 0.03177 0.00000 0.06693 0.06789 1.49713 A20 2.12914 0.00080 0.00000 0.00220 0.00243 2.13157 A21 1.89792 -0.01076 0.00000 -0.01639 -0.01744 1.88048 A22 1.88181 -0.01116 0.00000 -0.01986 -0.02039 1.86142 A23 1.86642 0.00059 0.00000 -0.00152 -0.00175 1.86468 A24 2.11385 0.00014 0.00000 -0.00603 -0.00616 2.10768 A25 2.25311 -0.00675 0.00000 -0.02072 -0.02089 2.23222 A26 1.83397 0.00629 0.00000 0.00819 0.00849 1.84246 A27 2.17132 0.00050 0.00000 0.01233 0.01221 2.18353 A28 2.06093 -0.00358 0.00000 -0.00742 -0.00732 2.05361 A29 2.07260 0.00116 0.00000 -0.00041 -0.00046 2.07214 A30 2.12916 0.00210 0.00000 0.00968 0.00959 2.13875 A31 1.88802 -0.00176 0.00000 0.00725 0.00854 1.89656 A32 1.92450 0.00489 0.00000 0.02243 0.02226 1.94676 A33 1.90042 -0.00756 0.00000 -0.01866 -0.02038 1.88004 A34 1.92543 0.00008 0.00000 0.00090 -0.00013 1.92530 A35 1.99135 0.00765 0.00000 -0.00410 -0.00336 1.98798 A36 1.83368 -0.00322 0.00000 -0.00720 -0.00669 1.82699 A37 2.31074 0.00356 0.00000 0.02751 0.02808 2.33882 A38 1.63137 -0.00128 0.00000 0.01168 0.01243 1.64380 A39 2.13083 -0.01107 0.00000 -0.02837 -0.03191 2.09893 A40 2.36618 0.01615 0.00000 -0.04213 -0.06032 2.30586 A41 2.29610 -0.00121 0.00000 -0.06132 -0.06554 2.23056 A42 1.07117 0.03348 0.00000 0.14460 0.15900 1.23017 A43 1.76052 -0.00927 0.00000 0.03939 0.04907 1.80960 A44 2.02584 -0.01433 0.00000 -0.02993 -0.02993 1.99591 A45 2.23067 0.01312 0.00000 0.02157 0.02153 2.25220 A46 2.01100 0.00063 0.00000 0.00734 0.00737 2.01837 A47 1.93192 0.00357 0.00000 0.00015 0.00011 1.93203 A48 2.29483 0.00383 0.00000 0.01103 0.01104 2.30588 A49 2.05595 -0.00729 0.00000 -0.01100 -0.01098 2.04497 A50 1.85712 0.00355 0.00000 0.01352 0.01346 1.87058 A51 0.89497 0.00530 0.00000 0.01423 0.01375 0.90873 D1 -1.09246 0.01833 0.00000 0.03331 0.03294 -1.05952 D2 3.11396 0.00522 0.00000 0.00812 0.00765 3.12161 D3 1.07943 -0.00358 0.00000 -0.02290 -0.02394 1.05549 D4 1.07539 0.01518 0.00000 0.03351 0.03344 1.10883 D5 -1.00138 0.00207 0.00000 0.00833 0.00815 -0.99322 D6 -3.03590 -0.00672 0.00000 -0.02270 -0.02344 -3.05934 D7 -2.98158 0.00713 0.00000 0.01672 0.01653 -2.96505 D8 1.22484 -0.00598 0.00000 -0.00846 -0.00876 1.21608 D9 -0.80968 -0.01477 0.00000 -0.03949 -0.04035 -0.85003 D10 -0.08723 -0.00483 0.00000 -0.02679 -0.02720 -0.11443 D11 1.76263 0.00137 0.00000 -0.00939 -0.00894 1.75368 D12 -1.92354 -0.01599 0.00000 -0.04703 -0.04688 -1.97042 D13 -1.96065 -0.00203 0.00000 -0.01946 -0.02006 -1.98071 D14 -0.11080 0.00417 0.00000 -0.00206 -0.00180 -0.11260 D15 2.48623 -0.01319 0.00000 -0.03970 -0.03974 2.44648 D16 1.83390 -0.00290 0.00000 -0.02544 -0.02650 1.80740 D17 -2.59944 0.00330 0.00000 -0.00804 -0.00824 -2.60768 D18 -0.00242 -0.01406 0.00000 -0.04568 -0.04618 -0.04860 D19 2.31381 -0.00482 0.00000 0.00384 0.00348 2.31729 D20 -0.62797 -0.00082 0.00000 0.01020 0.00988 -0.61809 D21 0.06842 0.01270 0.00000 0.04461 0.04480 0.11322 D22 -2.87336 0.01671 0.00000 0.05097 0.05120 -2.82216 D23 -2.34825 0.00681 0.00000 0.02323 0.02316 -2.32510 D24 0.99316 0.01082 0.00000 0.02959 0.02956 1.02271 D25 -1.92806 0.00713 0.00000 0.01258 0.01195 -1.91612 D26 0.98039 0.00780 0.00000 0.01437 0.01377 0.99416 D27 0.10823 -0.01073 0.00000 -0.03302 -0.03287 0.07536 D28 3.01668 -0.01006 0.00000 -0.03123 -0.03104 2.98564 D29 2.17512 -0.00026 0.00000 0.00756 0.00819 2.18331 D30 -1.19961 0.00041 0.00000 0.00935 0.01002 -1.18959 D31 -0.45932 0.00434 0.00000 0.04058 0.04247 -0.41685 D32 2.07716 -0.01028 0.00000 -0.06966 -0.06882 2.00834 D33 -1.35651 -0.03597 0.00000 -0.23756 -0.23544 -1.59195 D34 1.52862 -0.00035 0.00000 0.02672 0.02758 1.55619 D35 -2.21809 -0.01497 0.00000 -0.08352 -0.08370 -2.30180 D36 0.63142 -0.04065 0.00000 -0.25141 -0.25032 0.38110 D37 -2.57759 0.01528 0.00000 0.06644 0.06667 -2.51092 D38 -0.04111 0.00066 0.00000 -0.04380 -0.04462 -0.08573 D39 2.80840 -0.02503 0.00000 -0.21169 -0.21124 2.59717 D40 1.15342 0.01136 0.00000 0.02016 0.02100 1.17441 D41 -0.95990 0.00164 0.00000 -0.00098 -0.00047 -0.96037 D42 3.02460 0.00880 0.00000 0.02147 0.02210 3.04670 D43 -3.09190 0.00817 0.00000 0.02291 0.02291 -3.06898 D44 1.07798 -0.00155 0.00000 0.00178 0.00145 1.07942 D45 -1.22071 0.00561 0.00000 0.02423 0.02402 -1.19670 D46 -1.06971 0.00879 0.00000 0.03271 0.03332 -1.03639 D47 3.10016 -0.00093 0.00000 0.01158 0.01186 3.11202 D48 0.80147 0.00622 0.00000 0.03403 0.03443 0.83590 D49 -1.50942 0.01949 0.00000 0.02975 0.03051 -1.47891 D50 1.42049 0.01807 0.00000 0.04042 0.04107 1.46156 D51 -3.06567 -0.00120 0.00000 -0.02485 -0.02478 -3.09045 D52 -0.13576 -0.00262 0.00000 -0.01418 -0.01421 -0.14998 D53 0.49905 0.00797 0.00000 0.00184 0.00153 0.50058 D54 -2.85423 0.00656 0.00000 0.01251 0.01210 -2.84214 D55 -2.19782 -0.01214 0.00000 -0.03329 -0.03359 -2.23141 D56 -0.09088 -0.01020 0.00000 -0.01418 -0.01437 -0.10525 D57 1.91236 -0.01566 0.00000 -0.02106 -0.02203 1.89032 D58 2.09641 -0.00074 0.00000 0.00993 0.01030 2.10671 D59 -2.07984 0.00121 0.00000 0.02904 0.02952 -2.05031 D60 -0.07660 -0.00425 0.00000 0.02215 0.02186 -0.05475 D61 -0.62549 0.00906 0.00000 0.03747 0.03743 -0.58806 D62 1.48145 0.01100 0.00000 0.05658 0.05665 1.53810 D63 -2.79850 0.00555 0.00000 0.04970 0.04899 -2.74951 D64 -0.06168 0.01185 0.00000 0.03592 0.03576 -0.02592 D65 3.04516 0.01533 0.00000 0.04231 0.04240 3.08756 D66 -1.58006 -0.02002 0.00000 -0.03213 -0.03277 -1.61282 D67 1.52679 -0.01654 0.00000 -0.02574 -0.02613 1.50066 D68 2.54099 -0.00504 0.00000 0.00176 0.00170 2.54269 D69 -0.63535 -0.00157 0.00000 0.00815 0.00833 -0.62702 D70 0.05078 0.00230 0.00000 0.01205 0.01208 0.06286 D71 -2.87187 0.00391 0.00000 0.00240 0.00247 -2.86940 D72 2.97329 0.00163 0.00000 0.00810 0.00817 2.98146 D73 0.05064 0.00324 0.00000 -0.00155 -0.00143 0.04921 D74 1.71779 -0.01059 0.00000 -0.00858 -0.00929 1.70850 D75 -2.48102 -0.00962 0.00000 0.01518 0.01579 -2.46523 D76 -0.32727 -0.00234 0.00000 0.00628 0.00755 -0.31972 D77 -0.70363 -0.01662 0.00000 -0.05841 -0.05859 -0.76222 D78 3.13777 0.00612 0.00000 0.04499 0.04231 -3.10310 D79 1.76500 -0.01457 0.00000 -0.20670 -0.19839 1.56661 D80 -2.81444 -0.01398 0.00000 -0.05142 -0.05271 -2.86714 D81 1.02696 0.00877 0.00000 0.05198 0.04820 1.07516 D82 -0.34580 -0.01193 0.00000 -0.19971 -0.19251 -0.53831 D83 1.35778 -0.01634 0.00000 -0.04524 -0.04609 1.31168 D84 -1.08401 0.00641 0.00000 0.05817 0.05481 -1.02920 D85 -2.45677 -0.01428 0.00000 -0.19353 -0.18590 -2.64267 D86 -1.79007 0.01631 0.00000 0.03578 0.03518 -1.75488 D87 -0.11014 -0.00624 0.00000 -0.02648 -0.02608 -0.13622 D88 2.85723 -0.00798 0.00000 -0.02967 -0.02919 2.82804 D89 1.59381 0.00396 0.00000 0.00350 0.00278 1.59659 D90 -1.34941 0.00941 0.00000 0.01345 0.01282 -1.33659 D91 0.10163 -0.00287 0.00000 -0.00550 -0.00552 0.09611 D92 -3.01054 -0.00603 0.00000 -0.01137 -0.01151 -3.02205 Item Value Threshold Converged? Maximum Force 0.064799 0.000450 NO RMS Force 0.012724 0.000300 NO Maximum Displacement 0.422813 0.001800 NO RMS Displacement 0.049350 0.001200 NO Predicted change in Energy=-7.551598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154087 -0.429152 0.703998 2 6 0 0.508505 0.024708 2.398211 3 6 0 1.017683 1.578359 0.565105 4 6 0 0.188257 0.385618 -0.578954 5 1 0 0.291900 -1.417449 0.869318 6 1 0 0.947055 0.055840 -1.290762 7 6 0 1.901257 -0.109400 2.101242 8 1 0 2.590212 -0.875473 2.455253 9 6 0 2.138372 0.745083 1.036519 10 1 0 3.043869 0.685456 0.423827 11 1 0 1.207483 2.220495 -0.319089 12 1 0 0.095526 -0.702546 3.130319 13 6 0 -0.109339 2.031774 1.504955 14 1 0 -0.136327 3.144235 1.517946 15 1 0 -1.089662 1.627396 1.188520 16 6 0 0.160879 1.364390 2.957085 17 1 0 -0.459546 1.443448 3.860713 18 1 0 0.678155 2.365252 2.900167 19 6 0 -1.621281 -0.063023 0.849694 20 6 0 -1.060830 1.037236 -1.047933 21 8 0 -2.141359 0.691245 -0.221471 22 8 0 -2.346814 -0.158034 1.833147 23 8 0 -1.287916 1.806787 -1.971321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.874934 0.000000 3 C 2.328613 2.456292 0.000000 4 C 1.557888 3.016011 1.849175 0.000000 5 H 1.096799 2.112877 3.097447 2.315013 0.000000 6 H 2.329549 3.715079 2.401519 1.091420 2.695506 7 C 2.505787 1.430361 2.447234 3.219139 2.412189 8 H 3.285921 2.268718 3.473730 4.070153 2.844497 9 C 2.597069 2.242679 1.473948 2.557716 2.848501 10 H 3.398201 3.280678 2.218708 3.041379 3.491991 11 H 3.149795 3.562831 1.109126 2.114976 3.935129 12 H 2.454401 1.111500 3.554325 3.866704 2.379448 13 C 2.588376 2.282093 1.535931 2.672278 3.530180 14 H 3.664958 3.304863 2.166012 3.480274 4.627424 15 H 2.310725 2.566340 2.198171 2.509791 3.358822 16 C 2.896963 1.492626 2.549797 3.669102 3.480599 17 H 3.683040 2.255850 3.614062 4.609696 4.206881 18 H 3.650271 2.399768 2.487367 4.032770 4.310727 19 C 1.519189 2.634690 3.120778 2.348775 2.344167 20 C 2.457995 3.919685 2.686060 1.484846 3.395764 21 O 2.461916 3.785339 3.374199 2.376618 3.399583 22 O 2.481236 2.916426 3.992848 3.541239 3.078621 23 O 3.666377 5.049331 3.435319 2.477397 4.578291 6 7 8 9 10 6 H 0.000000 7 C 3.527534 0.000000 8 H 4.195228 1.089427 0.000000 9 C 2.703798 1.385641 2.200720 0.000000 10 H 2.780802 2.179697 2.601729 1.094930 0.000000 11 H 2.386986 3.430413 4.381088 2.209313 2.506109 12 H 4.565764 2.161362 2.590188 3.263870 4.236080 13 C 3.582781 2.997112 4.079550 2.631959 3.595015 14 H 4.312857 3.883055 4.946778 3.340951 4.166093 15 H 3.572792 3.577026 4.627142 3.349893 4.307910 16 C 4.513821 2.435865 3.342227 2.825348 3.897432 17 H 5.517398 3.328733 4.080899 3.900380 4.965949 18 H 4.792658 2.873702 3.788959 2.868861 3.814522 19 C 3.345449 3.738555 4.579800 3.850055 4.743965 20 C 2.248046 4.472811 5.409332 3.829515 4.374743 21 O 3.329478 4.730621 5.657493 4.461114 5.225230 22 O 4.544681 4.256800 5.027521 4.644042 5.635346 23 O 2.919602 5.516191 6.467531 4.681214 5.075281 11 12 13 14 15 11 H 0.000000 12 H 4.656075 0.000000 13 C 2.257603 3.187520 0.000000 14 H 2.456383 4.177467 1.112864 0.000000 15 H 2.810966 3.256361 1.106656 1.821584 0.000000 16 C 3.544236 2.075213 1.620833 2.308094 2.181937 17 H 4.566567 2.333854 2.453236 2.913023 2.751636 18 H 3.265693 3.131105 1.636451 1.783460 2.568919 19 C 3.818693 2.925349 2.665241 3.596964 1.804144 20 C 2.660181 4.671380 2.900289 3.446430 2.313188 21 O 3.682782 4.263896 2.984405 3.614261 1.992616 22 O 4.787750 2.818541 3.147899 3.986300 2.276782 23 O 3.021265 5.851273 3.677521 3.910231 3.171132 16 17 18 19 20 16 C 0.000000 17 H 1.098964 0.000000 18 H 1.128068 1.751210 0.000000 19 C 3.107201 3.561645 3.922800 0.000000 20 C 4.199973 4.961991 4.513888 2.263992 0.000000 21 O 3.982041 4.478676 4.527316 1.409538 1.403671 22 O 3.141582 3.199617 4.081170 1.225808 3.373877 23 O 5.155958 5.901765 5.282870 3.400801 1.223283 21 22 23 21 O 0.000000 22 O 2.232699 0.000000 23 O 2.243830 4.410869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117268 0.229898 -1.114757 2 6 0 -1.750193 0.651898 -0.295704 3 6 0 -0.555634 -1.308853 0.577140 4 6 0 0.695355 -1.051048 -0.760024 5 1 0 -0.655194 0.299661 -2.068034 6 1 0 0.672657 -1.944775 -1.386070 7 6 0 -2.477298 -0.508306 -0.709438 8 1 0 -3.289324 -0.566224 -1.433394 9 6 0 -1.750105 -1.590073 -0.239364 10 1 0 -1.911063 -2.610448 -0.602407 11 1 0 0.044892 -2.181934 0.904644 12 1 0 -2.100246 1.619906 -0.715057 13 6 0 -0.440014 -0.042728 1.438907 14 1 0 -0.297801 -0.345992 2.500167 15 1 0 0.398071 0.599386 1.107259 16 6 0 -1.767995 0.850769 1.183507 17 1 0 -2.008772 1.835866 1.606982 18 1 0 -1.950958 0.140082 2.040238 19 6 0 0.798602 1.282503 -0.513809 20 6 0 1.951866 -0.620473 -0.096281 21 8 0 2.023701 0.779831 -0.030848 22 8 0 0.548349 2.445239 -0.217120 23 8 0 2.874680 -1.250951 0.401044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3844358 0.8623646 0.6839901 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 476.4767067791 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.008812 0.000648 0.009406 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868680515902E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0018 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 -0.029117795 0.008977573 0.008726546 2 6 -0.025911100 -0.029368499 0.046701101 3 6 -0.020979989 -0.012657336 -0.057837729 4 6 0.027236809 0.012828918 0.096044138 5 1 -0.015311177 -0.011483666 -0.018233793 6 1 -0.002998022 -0.004369532 -0.001961605 7 6 0.031653330 0.031290963 -0.061869336 8 1 -0.000392329 0.002039772 0.005216282 9 6 0.011066909 -0.010626270 0.017796228 10 1 0.003182105 0.007151596 0.002981165 11 1 0.010929824 0.019161306 0.013535439 12 1 -0.006173569 -0.012177192 -0.010353182 13 6 -0.000079215 0.000122426 -0.000250735 14 1 -0.004186127 0.003906198 -0.000571812 15 1 -0.001650478 0.031357913 0.004964674 16 6 -0.013238619 0.047932321 -0.080384588 17 1 -0.015560967 -0.008426227 -0.009455415 18 1 0.053267075 -0.015878091 0.049991517 19 6 0.000275380 -0.030871886 0.016768172 20 6 0.003263380 -0.006626753 -0.010283624 21 8 0.005724927 -0.009328750 -0.007792817 22 8 -0.008665229 -0.008747171 -0.008409158 23 8 -0.002335122 -0.004207613 0.004678531 ------------------------------------------------------------------- Cartesian Forces: Max 0.096044138 RMS 0.025470865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037172732 RMS 0.010197590 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 --- -0.20102 -0.00086 0.00809 0.00861 0.01103 Eigenvalues --- 0.01151 0.01530 0.01670 0.02248 0.02437 Eigenvalues --- 0.02603 0.02651 0.02856 0.03231 0.03260 Eigenvalues --- 0.03792 0.04432 0.04480 0.05171 0.06172 Eigenvalues --- 0.06429 0.06510 0.06774 0.07234 0.07589 Eigenvalues --- 0.07841 0.08407 0.09316 0.10183 0.10992 Eigenvalues --- 0.11970 0.13303 0.13933 0.14978 0.15237 Eigenvalues --- 0.15589 0.16071 0.17920 0.20214 0.21410 Eigenvalues --- 0.22040 0.24977 0.25677 0.30294 0.30888 Eigenvalues --- 0.32982 0.33823 0.34123 0.34189 0.34276 Eigenvalues --- 0.34296 0.34351 0.34548 0.35133 0.35811 Eigenvalues --- 0.35860 0.36239 0.37116 0.40057 0.62800 Eigenvalues --- 0.69003 0.87493 1.107381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D86 D56 R19 D85 1 0.59151 0.18525 -0.16603 0.16023 0.15654 D82 D55 D49 D79 D59 1 0.15585 -0.15558 0.14369 0.14267 -0.14125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.12353 -0.09242 0.06155 -0.20102 2 R2 -0.08846 -0.06554 -0.08138 -0.00086 3 R3 0.00780 0.00774 -0.01333 0.00809 4 R4 -0.01311 -0.00517 0.00484 0.00861 5 R5 0.07255 0.03665 0.00356 0.01103 6 R6 0.00881 0.00776 0.01402 0.01151 7 R7 0.01811 0.04290 0.00804 0.01530 8 R8 -0.10428 -0.07524 0.00550 0.01670 9 R9 0.01621 0.01393 0.00714 0.02248 10 R10 0.00860 0.00565 0.00033 0.02437 11 R11 0.00020 -0.00560 0.00803 0.02603 12 R12 0.00731 0.00445 -0.00855 0.02651 13 R13 -0.00367 0.00173 -0.00828 0.02856 14 R14 0.00418 0.00295 0.00432 0.03231 15 R15 -0.04588 0.00772 0.01068 0.03260 16 R16 0.00467 0.00297 -0.01378 0.03792 17 R17 0.00904 0.01426 -0.01014 0.04432 18 R18 0.01130 0.01128 -0.00714 0.04480 19 R19 0.01932 0.16023 -0.02222 0.05171 20 R20 0.55980 0.59151 0.00262 0.06172 21 R21 0.00780 0.00368 -0.01903 0.06429 22 R22 0.01056 -0.07763 0.01448 0.06510 23 R23 -0.01289 -0.00662 0.00636 0.06774 24 R24 -0.00277 -0.00898 -0.00957 0.07234 25 R25 -0.01120 -0.00220 0.00229 0.07589 26 R26 -0.00721 -0.00443 -0.01144 0.07841 27 A1 -0.07473 -0.06974 -0.02305 0.08407 28 A2 0.06760 0.06219 -0.00623 0.09316 29 A3 0.02035 0.04298 -0.01825 0.10183 30 A4 -0.01627 -0.01590 -0.00856 0.10992 31 A5 0.05046 0.03727 0.01050 0.11970 32 A6 -0.06275 -0.06394 0.01515 0.13303 33 A7 0.03010 0.02206 0.01432 0.13933 34 A8 -0.06684 -0.08458 -0.00589 0.14978 35 A9 0.01079 0.05133 -0.00130 0.15237 36 A10 0.05385 0.07272 0.00835 0.15589 37 A11 -0.06061 -0.08517 0.01651 0.16071 38 A12 0.03318 0.02759 -0.00888 0.17920 39 A13 -0.00808 -0.01100 0.01358 0.20214 40 A14 0.10222 0.11294 -0.00390 0.21410 41 A15 -0.01136 0.00213 -0.01121 0.22040 42 A16 -0.01077 -0.00781 0.00345 0.24977 43 A17 -0.01284 -0.02408 0.00476 0.25677 44 A18 -0.00927 -0.00953 -0.01148 0.30294 45 A19 0.13152 0.13217 -0.00473 0.30888 46 A20 -0.02065 -0.01975 0.00809 0.32982 47 A21 -0.02059 -0.01534 0.00126 0.33823 48 A22 -0.02056 -0.01245 0.00734 0.34123 49 A23 0.01454 0.02295 0.00001 0.34189 50 A24 -0.02445 -0.03953 0.00484 0.34276 51 A25 -0.04603 -0.03095 -0.00196 0.34296 52 A26 0.04634 0.05715 -0.00015 0.34351 53 A27 0.00382 -0.01806 -0.00605 0.34548 54 A28 -0.00920 -0.01224 0.01299 0.35133 55 A29 -0.00267 -0.00078 0.00020 0.35811 56 A30 0.00924 0.00976 -0.00459 0.35860 57 A31 -0.00950 -0.00459 0.01279 0.36239 58 A32 0.00898 0.00449 -0.00716 0.37116 59 A33 0.00172 -0.00363 -0.00082 0.40057 60 A34 -0.00389 -0.00817 -0.00356 0.62800 61 A35 0.00168 -0.00763 0.03722 0.69003 62 A36 0.00204 0.02047 -0.00653 0.87493 63 A37 -0.09081 -0.07776 -0.00780 1.10738 64 A38 0.04192 0.00477 0.000001000.00000 65 A39 0.00287 0.00372 0.000001000.00000 66 A40 0.07999 0.11777 0.000001000.00000 67 A41 0.06361 0.05592 0.000001000.00000 68 A42 -0.16867 -0.01029 0.000001000.00000 69 A43 -0.05138 -0.12368 0.000001000.00000 70 A44 -0.04528 -0.03257 0.000001000.00000 71 A45 0.06050 0.03906 0.000001000.00000 72 A46 -0.01193 -0.00246 0.000001000.00000 73 A47 0.00298 0.00306 0.000001000.00000 74 A48 0.01330 0.00551 0.000001000.00000 75 A49 -0.01620 -0.00828 0.000001000.00000 76 A50 0.01056 0.00494 0.000001000.00000 77 A51 -0.00936 0.00742 0.000001000.00000 78 D1 0.06102 0.07038 0.000001000.00000 79 D2 0.01097 0.00922 0.000001000.00000 80 D3 0.01283 0.00576 0.000001000.00000 81 D4 0.06340 0.07104 0.000001000.00000 82 D5 0.01335 0.00988 0.000001000.00000 83 D6 0.01521 0.00642 0.000001000.00000 84 D7 0.01445 0.02139 0.000001000.00000 85 D8 -0.03560 -0.03977 0.000001000.00000 86 D9 -0.03374 -0.04323 0.000001000.00000 87 D10 -0.01232 -0.02759 0.000001000.00000 88 D11 0.04432 0.03919 0.000001000.00000 89 D12 -0.06825 -0.09264 0.000001000.00000 90 D13 -0.03525 -0.04706 0.000001000.00000 91 D14 0.02140 0.01971 0.000001000.00000 92 D15 -0.09118 -0.11211 0.000001000.00000 93 D16 0.01996 0.02540 0.000001000.00000 94 D17 0.07661 0.09217 0.000001000.00000 95 D18 -0.03597 -0.03965 0.000001000.00000 96 D19 -0.02636 -0.01165 0.000001000.00000 97 D20 -0.04304 -0.03460 0.000001000.00000 98 D21 0.02838 0.03457 0.000001000.00000 99 D22 0.01169 0.01162 0.000001000.00000 100 D23 0.05906 0.08371 0.000001000.00000 101 D24 0.04237 0.06076 0.000001000.00000 102 D25 0.00708 0.00706 0.000001000.00000 103 D26 0.02914 0.04399 0.000001000.00000 104 D27 -0.03363 -0.05228 0.000001000.00000 105 D28 -0.01157 -0.01534 0.000001000.00000 106 D29 0.00395 -0.02763 0.000001000.00000 107 D30 0.02601 0.00931 0.000001000.00000 108 D31 -0.06774 -0.03807 0.000001000.00000 109 D32 0.06411 0.04758 0.000001000.00000 110 D33 0.14922 0.00675 0.000001000.00000 111 D34 -0.06665 -0.03855 0.000001000.00000 112 D35 0.06521 0.04710 0.000001000.00000 113 D36 0.15031 0.00627 0.000001000.00000 114 D37 -0.01372 0.01828 0.000001000.00000 115 D38 0.11814 0.10393 0.000001000.00000 116 D39 0.20324 0.06310 0.000001000.00000 117 D40 -0.00289 -0.00024 0.000001000.00000 118 D41 -0.01954 -0.01887 0.000001000.00000 119 D42 0.01450 0.02297 0.000001000.00000 120 D43 0.00387 0.01131 0.000001000.00000 121 D44 -0.01278 -0.00732 0.000001000.00000 122 D45 0.02127 0.03452 0.000001000.00000 123 D46 0.01947 0.03038 0.000001000.00000 124 D47 0.00281 0.01175 0.000001000.00000 125 D48 0.03686 0.05359 0.000001000.00000 126 D49 0.12154 0.14369 0.000001000.00000 127 D50 0.10872 0.12752 0.000001000.00000 128 D51 0.01146 0.02232 0.000001000.00000 129 D52 -0.00136 0.00615 0.000001000.00000 130 D53 0.09511 0.12693 0.000001000.00000 131 D54 0.08229 0.11075 0.000001000.00000 132 D55 -0.14923 -0.15558 0.000001000.00000 133 D56 -0.15473 -0.16603 0.000001000.00000 134 D57 -0.14655 -0.14122 0.000001000.00000 135 D58 -0.12359 -0.13080 0.000001000.00000 136 D59 -0.12910 -0.14125 0.000001000.00000 137 D60 -0.12091 -0.11644 0.000001000.00000 138 D61 -0.04007 -0.02725 0.000001000.00000 139 D62 -0.04557 -0.03769 0.000001000.00000 140 D63 -0.03739 -0.01288 0.000001000.00000 141 D64 0.03257 0.03376 0.000001000.00000 142 D65 0.03575 0.04703 0.000001000.00000 143 D66 -0.10972 -0.11358 0.000001000.00000 144 D67 -0.10654 -0.10032 0.000001000.00000 145 D68 -0.07666 -0.08817 0.000001000.00000 146 D69 -0.07348 -0.07491 0.000001000.00000 147 D70 -0.01069 -0.03893 0.000001000.00000 148 D71 0.00423 -0.02067 0.000001000.00000 149 D72 0.00181 -0.00596 0.000001000.00000 150 D73 0.01674 0.01231 0.000001000.00000 151 D74 -0.07987 -0.09885 0.000001000.00000 152 D75 -0.08855 -0.10722 0.000001000.00000 153 D76 -0.08743 -0.10840 0.000001000.00000 154 D77 0.04430 0.01428 0.000001000.00000 155 D78 -0.06269 -0.04466 0.000001000.00000 156 D79 0.15327 0.14267 0.000001000.00000 157 D80 0.05402 0.02746 0.000001000.00000 158 D81 -0.05297 -0.03148 0.000001000.00000 159 D82 0.16299 0.15585 0.000001000.00000 160 D83 0.05649 0.02814 0.000001000.00000 161 D84 -0.05050 -0.03079 0.000001000.00000 162 D85 0.16546 0.15654 0.000001000.00000 163 D86 0.17571 0.18525 0.000001000.00000 164 D87 -0.00815 -0.01437 0.000001000.00000 165 D88 0.01596 0.01118 0.000001000.00000 166 D89 0.05263 0.02927 0.000001000.00000 167 D90 0.03888 0.00894 0.000001000.00000 168 D91 -0.01263 -0.01057 0.000001000.00000 169 D92 -0.01576 -0.02184 0.000001000.00000 RFO step: Lambda0=1.734963753D-02 Lambda=-9.94737531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.04048611 RMS(Int)= 0.00433314 Iteration 2 RMS(Cart)= 0.00351753 RMS(Int)= 0.00178017 Iteration 3 RMS(Cart)= 0.00003928 RMS(Int)= 0.00177966 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00177966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54311 -0.02161 0.00000 -0.10322 -0.10291 3.44020 R2 2.94398 -0.01769 0.00000 -0.01078 -0.00934 2.93464 R3 2.07265 0.00137 0.00000 0.00453 0.00453 2.07718 R4 2.87085 -0.00756 0.00000 -0.00991 -0.01082 2.86003 R5 2.70299 0.03717 0.00000 0.03262 0.03290 2.73589 R6 2.10043 0.00344 0.00000 -0.00262 -0.00262 2.09781 R7 2.82065 0.00500 0.00000 0.01702 0.01636 2.83701 R8 3.49443 -0.01918 0.00000 -0.10570 -0.10511 3.38932 R9 2.78536 0.00675 0.00000 0.00679 0.00641 2.79176 R10 2.09594 0.00217 0.00000 0.00213 0.00213 2.09807 R11 2.90249 0.00213 0.00000 0.00215 0.00184 2.90433 R12 2.06249 0.00052 0.00000 0.00272 0.00272 2.06520 R13 2.80595 -0.00327 0.00000 0.00092 0.00089 2.80684 R14 2.05872 0.00001 0.00000 -0.00198 -0.00198 2.05674 R15 2.61848 -0.02119 0.00000 -0.04166 -0.04191 2.57657 R16 2.06912 0.00057 0.00000 -0.00117 -0.00117 2.06795 R17 2.10301 0.00400 0.00000 -0.00509 -0.00509 2.09791 R18 2.09128 0.00754 0.00000 0.00992 0.01055 2.10183 R19 3.06293 -0.00367 0.00000 -0.06950 -0.07024 2.99269 R20 4.30249 0.03138 0.00000 -0.10224 -0.10172 4.20078 R21 2.07674 0.00040 0.00000 0.00076 0.00076 2.07750 R22 2.13174 0.00782 0.00000 -0.00224 -0.00224 2.12950 R23 2.66364 -0.00598 0.00000 -0.00378 -0.00378 2.65986 R24 2.31644 -0.01132 0.00000 -0.00597 -0.00686 2.30958 R25 2.65255 -0.00527 0.00000 -0.00653 -0.00657 2.64598 R26 2.31167 -0.00575 0.00000 -0.00308 -0.00308 2.30859 A1 2.14110 -0.01880 0.00000 -0.03449 -0.03475 2.10635 A2 1.50898 0.01077 0.00000 0.01838 0.01840 1.52737 A3 1.76838 0.00195 0.00000 0.00727 0.00759 1.77598 A4 2.10137 -0.00237 0.00000 -0.00094 -0.00067 2.10070 A5 1.73672 0.01145 0.00000 0.01043 0.01021 1.74693 A6 2.20858 -0.00808 0.00000 -0.00757 -0.00757 2.20101 A7 1.70500 0.00417 0.00000 0.01170 0.01162 1.71662 A8 1.88125 -0.01706 0.00000 -0.02465 -0.02381 1.85743 A9 2.06382 0.00804 0.00000 0.00504 0.00377 2.06759 A10 2.02326 0.01339 0.00000 0.01527 0.01513 2.03840 A11 1.96997 -0.01960 0.00000 -0.03956 -0.03946 1.93051 A12 1.82772 0.01118 0.00000 0.03085 0.03159 1.85931 A13 1.74595 -0.00623 0.00000 -0.02191 -0.02222 1.72374 A14 1.52776 0.02022 0.00000 0.04928 0.04988 1.57764 A15 1.81302 -0.00381 0.00000 0.00249 0.00203 1.81505 A16 2.03998 -0.00480 0.00000 -0.00995 -0.00996 2.03003 A17 2.12833 0.00413 0.00000 0.00481 0.00499 2.13332 A18 2.02915 -0.00347 0.00000 -0.00688 -0.00731 2.02183 A19 1.49713 0.02569 0.00000 0.04047 0.04109 1.53823 A20 2.13157 -0.00051 0.00000 -0.00149 -0.00148 2.13008 A21 1.88048 -0.00764 0.00000 -0.00991 -0.01050 1.86999 A22 1.86142 -0.00828 0.00000 -0.01374 -0.01403 1.84739 A23 1.86468 0.00201 0.00000 0.00537 0.00531 1.86999 A24 2.10768 -0.00164 0.00000 -0.00458 -0.00455 2.10313 A25 2.23222 -0.00567 0.00000 -0.01109 -0.01148 2.22073 A26 1.84246 0.00537 0.00000 0.00061 0.00124 1.84371 A27 2.18353 0.00064 0.00000 0.00999 0.00982 2.19335 A28 2.05361 -0.00135 0.00000 0.00087 0.00085 2.05446 A29 2.07214 0.00019 0.00000 -0.00209 -0.00206 2.07008 A30 2.13875 0.00112 0.00000 0.00319 0.00315 2.14190 A31 1.89656 0.00045 0.00000 0.01289 0.01375 1.91031 A32 1.94676 0.00254 0.00000 0.00665 0.00664 1.95339 A33 1.88004 -0.00722 0.00000 -0.01875 -0.01959 1.86044 A34 1.92530 0.00044 0.00000 0.00777 0.00707 1.93238 A35 1.98798 0.00472 0.00000 -0.00141 -0.00059 1.98740 A36 1.82699 -0.00101 0.00000 -0.00826 -0.00876 1.81823 A37 2.33882 0.00240 0.00000 0.03444 0.03485 2.37368 A38 1.64380 0.00415 0.00000 0.01540 0.01671 1.66051 A39 2.09893 -0.00875 0.00000 -0.02192 -0.02444 2.07449 A40 2.30586 0.00195 0.00000 -0.08863 -0.10186 2.20400 A41 2.23056 -0.00616 0.00000 -0.05570 -0.05702 2.17354 A42 1.23017 0.02275 0.00000 0.13673 0.15105 1.38122 A43 1.80960 -0.00038 0.00000 0.05834 0.06068 1.87028 A44 1.99591 -0.00882 0.00000 -0.00824 -0.00820 1.98771 A45 2.25220 0.00937 0.00000 0.00843 0.00833 2.26054 A46 2.01837 -0.00100 0.00000 -0.00213 -0.00212 2.01625 A47 1.93203 0.00315 0.00000 0.00360 0.00354 1.93557 A48 2.30588 0.00226 0.00000 0.00512 0.00512 2.31100 A49 2.04497 -0.00534 0.00000 -0.00847 -0.00847 2.03651 A50 1.87058 0.00098 0.00000 0.00087 0.00090 1.87148 A51 0.90873 0.00464 0.00000 0.01294 0.01283 0.92156 D1 -1.05952 0.01399 0.00000 0.02223 0.02224 -1.03728 D2 3.12161 0.00319 0.00000 0.00858 0.00870 3.13031 D3 1.05549 -0.00335 0.00000 -0.01583 -0.01638 1.03912 D4 1.10883 0.01215 0.00000 0.02207 0.02211 1.13094 D5 -0.99322 0.00135 0.00000 0.00841 0.00856 -0.98466 D6 -3.05934 -0.00519 0.00000 -0.01599 -0.01651 -3.07585 D7 -2.96505 0.00622 0.00000 0.01859 0.01897 -2.94608 D8 1.21608 -0.00458 0.00000 0.00494 0.00542 1.22150 D9 -0.85003 -0.01112 0.00000 -0.01947 -0.01965 -0.86969 D10 -0.11443 -0.00514 0.00000 -0.01989 -0.01996 -0.13438 D11 1.75368 0.00126 0.00000 -0.01070 -0.01054 1.74314 D12 -1.97042 -0.01513 0.00000 -0.03798 -0.03794 -2.00837 D13 -1.98071 -0.00340 0.00000 -0.01761 -0.01777 -1.99848 D14 -0.11260 0.00301 0.00000 -0.00842 -0.00835 -0.12095 D15 2.44648 -0.01339 0.00000 -0.03570 -0.03575 2.41073 D16 1.80740 -0.00193 0.00000 -0.01723 -0.01742 1.78998 D17 -2.60768 0.00447 0.00000 -0.00803 -0.00800 -2.61568 D18 -0.04860 -0.01192 0.00000 -0.03531 -0.03541 -0.08400 D19 2.31729 -0.00455 0.00000 0.00460 0.00444 2.32173 D20 -0.61809 -0.00139 0.00000 0.01695 0.01683 -0.60125 D21 0.11322 0.01081 0.00000 0.03539 0.03549 0.14871 D22 -2.82216 0.01397 0.00000 0.04774 0.04789 -2.77427 D23 -2.32510 0.00856 0.00000 0.03154 0.03151 -2.29359 D24 1.02271 0.01172 0.00000 0.04388 0.04391 1.06662 D25 -1.91612 0.00425 0.00000 0.00339 0.00281 -1.91331 D26 0.99416 0.00616 0.00000 0.00299 0.00269 0.99685 D27 0.07536 -0.00836 0.00000 -0.01294 -0.01258 0.06278 D28 2.98564 -0.00645 0.00000 -0.01334 -0.01270 2.97294 D29 2.18331 0.00127 0.00000 0.00857 0.00938 2.19270 D30 -1.18959 0.00318 0.00000 0.00817 0.00927 -1.18033 D31 -0.41685 0.00319 0.00000 0.03071 0.03108 -0.38577 D32 2.00834 -0.00821 0.00000 -0.04924 -0.04865 1.95969 D33 -1.59195 -0.03157 0.00000 -0.19914 -0.19513 -1.78708 D34 1.55619 -0.00071 0.00000 0.01951 0.01916 1.57535 D35 -2.30180 -0.01212 0.00000 -0.06045 -0.06058 -2.36237 D36 0.38110 -0.03548 0.00000 -0.21034 -0.20706 0.17404 D37 -2.51092 0.01165 0.00000 0.03562 0.03493 -2.47599 D38 -0.08573 0.00025 0.00000 -0.04434 -0.04480 -0.13052 D39 2.59717 -0.02312 0.00000 -0.19423 -0.19128 2.40589 D40 1.17441 0.00697 0.00000 0.01445 0.01465 1.18906 D41 -0.96037 0.00045 0.00000 0.00498 0.00512 -0.95525 D42 3.04670 0.00657 0.00000 0.01609 0.01635 3.06305 D43 -3.06898 0.00540 0.00000 0.01213 0.01193 -3.05705 D44 1.07942 -0.00111 0.00000 0.00266 0.00239 1.08182 D45 -1.19670 0.00500 0.00000 0.01377 0.01363 -1.18307 D46 -1.03639 0.00668 0.00000 0.01776 0.01796 -1.01843 D47 3.11202 0.00017 0.00000 0.00828 0.00843 3.12044 D48 0.83590 0.00628 0.00000 0.01940 0.01966 0.85555 D49 -1.47891 0.01564 0.00000 0.00711 0.00752 -1.47139 D50 1.46156 0.01559 0.00000 0.01796 0.01846 1.48002 D51 -3.09045 -0.00322 0.00000 -0.03575 -0.03579 -3.12623 D52 -0.14998 -0.00327 0.00000 -0.02490 -0.02485 -0.17482 D53 0.50058 0.00801 0.00000 -0.00407 -0.00440 0.49618 D54 -2.84214 0.00796 0.00000 0.00677 0.00654 -2.83560 D55 -2.23141 -0.01295 0.00000 -0.01328 -0.01359 -2.24500 D56 -0.10525 -0.01047 0.00000 0.00942 0.00928 -0.09597 D57 1.89032 -0.01451 0.00000 -0.00780 -0.00898 1.88135 D58 2.10671 -0.00413 0.00000 0.01049 0.01086 2.11756 D59 -2.05031 -0.00165 0.00000 0.03319 0.03372 -2.01659 D60 -0.05475 -0.00569 0.00000 0.01598 0.01547 -0.03928 D61 -0.58806 0.00737 0.00000 0.04275 0.04276 -0.54530 D62 1.53810 0.00985 0.00000 0.06545 0.06563 1.60373 D63 -2.74951 0.00582 0.00000 0.04823 0.04738 -2.70214 D64 -0.02592 0.00978 0.00000 0.02654 0.02654 0.00062 D65 3.08756 0.01303 0.00000 0.03779 0.03791 3.12547 D66 -1.61282 -0.01663 0.00000 -0.01644 -0.01687 -1.62969 D67 1.50066 -0.01337 0.00000 -0.00519 -0.00549 1.49516 D68 2.54269 -0.00586 0.00000 0.00098 0.00091 2.54360 D69 -0.62702 -0.00260 0.00000 0.01223 0.01229 -0.61473 D70 0.06286 0.00212 0.00000 0.01598 0.01618 0.07904 D71 -2.86940 0.00231 0.00000 0.00536 0.00542 -2.86398 D72 2.98146 0.00286 0.00000 0.01205 0.01246 2.99392 D73 0.04921 0.00304 0.00000 0.00143 0.00169 0.05090 D74 1.70850 -0.01031 0.00000 0.00353 0.00336 1.71185 D75 -2.46523 -0.00774 0.00000 0.02957 0.03039 -2.43483 D76 -0.31972 -0.00245 0.00000 0.02713 0.02821 -0.29151 D77 -0.76222 -0.00971 0.00000 -0.03367 -0.03340 -0.79561 D78 -3.10310 0.00413 0.00000 0.02965 0.02888 -3.07423 D79 1.56661 -0.01468 0.00000 -0.16854 -0.16322 1.40339 D80 -2.86714 -0.00820 0.00000 -0.03587 -0.03665 -2.90379 D81 1.07516 0.00565 0.00000 0.02745 0.02562 1.10078 D82 -0.53831 -0.01316 0.00000 -0.17074 -0.16647 -0.70479 D83 1.31168 -0.01073 0.00000 -0.03911 -0.03917 1.27251 D84 -1.02920 0.00311 0.00000 0.02421 0.02310 -1.00610 D85 -2.64267 -0.01570 0.00000 -0.17398 -0.16900 -2.81167 D86 -1.75488 0.01636 0.00000 0.00496 0.00443 -1.75045 D87 -0.13622 -0.00495 0.00000 -0.02108 -0.02095 -0.15717 D88 2.82804 -0.00621 0.00000 -0.03025 -0.03009 2.79795 D89 1.59659 0.00112 0.00000 -0.01106 -0.01141 1.58517 D90 -1.33659 0.00505 0.00000 0.00199 0.00172 -1.33487 D91 0.09611 -0.00261 0.00000 -0.00386 -0.00398 0.09212 D92 -3.02205 -0.00544 0.00000 -0.01344 -0.01359 -3.03564 Item Value Threshold Converged? Maximum Force 0.037173 0.000450 NO RMS Force 0.010198 0.000300 NO Maximum Displacement 0.342971 0.001800 NO RMS Displacement 0.041401 0.001200 NO Predicted change in Energy=-5.068269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164368 -0.431567 0.729065 2 6 0 0.484847 0.021627 2.368356 3 6 0 0.996672 1.586059 0.561053 4 6 0 0.210421 0.398338 -0.528880 5 1 0 0.269522 -1.429231 0.886030 6 1 0 0.986401 0.074676 -1.227047 7 6 0 1.897790 -0.091656 2.073731 8 1 0 2.587412 -0.851425 2.436691 9 6 0 2.123739 0.752282 1.026952 10 1 0 3.029269 0.705613 0.414287 11 1 0 1.202156 2.253529 -0.302033 12 1 0 0.063108 -0.712104 3.086776 13 6 0 -0.134366 2.034253 1.500172 14 1 0 -0.183026 3.143221 1.517376 15 1 0 -1.115521 1.601904 1.204392 16 6 0 0.166071 1.383995 2.912578 17 1 0 -0.493160 1.464500 3.788668 18 1 0 0.859648 2.271846 2.935705 19 6 0 -1.626184 -0.063440 0.863784 20 6 0 -1.040288 1.024199 -1.029073 21 8 0 -2.130872 0.673792 -0.223848 22 8 0 -2.357680 -0.128311 1.840731 23 8 0 -1.269598 1.770144 -1.968975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.820477 0.000000 3 C 2.333893 2.444536 0.000000 4 C 1.552944 2.934484 1.793551 0.000000 5 H 1.099196 2.085340 3.118707 2.312027 0.000000 6 H 2.325280 3.630605 2.341300 1.092859 2.690864 7 C 2.485187 1.447772 2.432065 3.140205 2.418882 8 H 3.265663 2.277646 3.462629 4.000826 2.847985 9 C 2.593389 2.240354 1.477338 2.491320 2.866527 10 H 3.404640 3.280290 2.219949 2.988291 3.520838 11 H 3.184382 3.553434 1.110250 2.115829 3.980455 12 H 2.385213 1.110113 3.540109 3.785201 2.323824 13 C 2.583752 2.277682 1.536903 2.629096 3.540624 14 H 3.660722 3.303721 2.175085 3.446208 4.637964 15 H 2.294697 2.532443 2.208053 2.492173 3.347757 16 C 2.858877 1.501281 2.502079 3.580100 3.468694 17 H 3.614463 2.248482 3.556948 4.502549 4.169013 18 H 3.636799 2.350712 2.475491 3.991851 4.271695 19 C 1.513464 2.593728 3.113177 2.350717 2.336574 20 C 2.444901 3.856645 2.644503 1.485318 3.376765 21 O 2.448878 3.739896 3.351094 2.377093 3.378820 22 O 2.477576 2.894966 3.978482 3.533774 3.083186 23 O 3.653558 4.994780 3.401604 2.479150 4.555869 6 7 8 9 10 6 H 0.000000 7 C 3.428328 0.000000 8 H 4.104129 1.088378 0.000000 9 C 2.614039 1.363463 2.185002 0.000000 10 H 2.695434 2.160934 2.590313 1.094312 0.000000 11 H 2.376889 3.409993 4.365809 2.206640 2.499500 12 H 4.481134 2.185697 2.610389 3.260904 4.236770 13 C 3.540309 2.996351 4.075817 2.639399 3.599030 14 H 4.279648 3.886355 4.947491 3.358314 4.180619 15 H 3.558427 3.564259 4.609675 3.353528 4.313570 16 C 4.418569 2.424884 3.329635 2.790540 3.859995 17 H 5.410926 3.328555 4.084272 3.870723 4.936584 18 H 4.708729 2.721558 3.604026 2.747788 3.676668 19 C 3.349068 3.726011 4.566109 3.841087 4.739908 20 C 2.246833 4.416427 5.356276 3.783153 4.329674 21 O 3.329075 4.700521 5.627340 4.435355 5.199546 22 O 4.542614 4.262001 5.033090 4.639051 5.634659 23 O 2.917979 5.462794 6.415532 4.639651 5.029256 11 12 13 14 15 11 H 0.000000 12 H 4.645044 0.000000 13 C 2.254399 3.177858 0.000000 14 H 2.453677 4.169787 1.110168 0.000000 15 H 2.839993 3.207361 1.112239 1.828432 0.000000 16 C 3.487590 2.105843 1.583663 2.272297 2.146593 17 H 4.497833 2.353655 2.385491 2.841312 2.661709 18 H 3.255855 3.092127 1.762178 1.964210 2.710638 19 C 3.837575 2.866385 2.651570 3.576669 1.774869 20 C 2.658646 4.601352 2.870189 3.421923 2.308196 21 O 3.689276 4.206481 2.968018 3.595002 1.982977 22 O 4.789262 2.784539 3.120222 3.941649 2.222955 23 O 3.020253 5.787769 3.659711 3.901362 3.181557 16 17 18 19 20 16 C 0.000000 17 H 1.099364 0.000000 18 H 1.126882 1.791492 0.000000 19 C 3.082986 3.489024 3.990711 0.000000 20 C 4.137797 4.868660 4.570104 2.260341 0.000000 21 O 3.951898 4.405406 4.634626 1.407539 1.400195 22 O 3.131332 3.131763 4.160639 1.222178 3.361484 23 O 5.102922 5.817794 5.370408 3.393186 1.221652 21 22 23 21 O 0.000000 22 O 2.226499 0.000000 23 O 2.233662 4.393394 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122821 0.254369 -1.109773 2 6 0 -1.702909 0.676875 -0.310431 3 6 0 -0.560611 -1.290670 0.583819 4 6 0 0.630538 -1.051000 -0.735480 5 1 0 -0.643261 0.338413 -2.074299 6 1 0 0.575402 -1.950084 -1.354308 7 6 0 -2.459307 -0.491500 -0.708937 8 1 0 -3.275978 -0.533946 -1.427139 9 6 0 -1.756910 -1.561707 -0.239549 10 1 0 -1.930801 -2.583468 -0.590671 11 1 0 0.002330 -2.178407 0.941136 12 1 0 -2.021618 1.649702 -0.739829 13 6 0 -0.425861 -0.022273 1.441189 14 1 0 -0.280552 -0.308149 2.504031 15 1 0 0.405417 0.628801 1.091681 16 6 0 -1.728902 0.839574 1.181781 17 1 0 -1.909543 1.838612 1.603555 18 1 0 -2.115884 0.088824 1.927759 19 6 0 0.811572 1.281669 -0.507995 20 6 0 1.912157 -0.650159 -0.100698 21 8 0 2.026877 0.744175 -0.043992 22 8 0 0.590271 2.439360 -0.184734 23 8 0 2.834452 -1.296205 0.373041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3922422 0.8794421 0.6939810 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 478.4007974423 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001876 -0.000748 0.007538 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.397920159146E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0008 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 -0.018546442 0.006321313 0.021184534 2 6 -0.019387043 -0.034942394 0.035826271 3 6 -0.024501820 -0.013296787 -0.068317543 4 6 0.026794730 0.018957803 0.090049999 5 1 -0.015547335 -0.011994999 -0.019939467 6 1 -0.003985119 -0.006400798 -0.003934244 7 6 0.017580451 0.014457475 -0.039385359 8 1 -0.000070228 0.001253422 0.005944830 9 6 0.019068786 0.004035867 0.005711887 10 1 0.004031119 0.007746103 0.002020494 11 1 0.010451055 0.018398502 0.013342489 12 1 -0.003641158 -0.009945084 -0.007078554 13 6 0.005459639 0.006182992 0.007522329 14 1 -0.002783322 0.003409402 0.000880566 15 1 0.001099092 0.036389444 0.005008493 16 6 -0.007354035 0.045520109 -0.070581297 17 1 -0.011408216 -0.005161751 -0.007050612 18 1 0.035365983 -0.021316323 0.040199592 19 6 -0.000701661 -0.030097199 0.010192993 20 6 0.002443472 -0.007018839 -0.013718301 21 8 0.001284308 -0.009490563 -0.008308372 22 8 -0.013966402 -0.011736667 -0.001101145 23 8 -0.001685853 -0.001271027 0.001530417 ------------------------------------------------------------------- Cartesian Forces: Max 0.090049999 RMS 0.022991012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035196468 RMS 0.009033638 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 --- -0.17767 0.00297 0.00820 0.00860 0.01098 Eigenvalues --- 0.01192 0.01624 0.01706 0.02251 0.02476 Eigenvalues --- 0.02627 0.02757 0.02908 0.03285 0.03564 Eigenvalues --- 0.03883 0.04484 0.04536 0.05242 0.06196 Eigenvalues --- 0.06389 0.06536 0.06707 0.07219 0.07596 Eigenvalues --- 0.07768 0.08482 0.08923 0.10140 0.10874 Eigenvalues --- 0.11535 0.12947 0.13811 0.14915 0.15242 Eigenvalues --- 0.15551 0.16005 0.17942 0.20260 0.21330 Eigenvalues --- 0.22013 0.24985 0.25659 0.30512 0.30899 Eigenvalues --- 0.32936 0.33812 0.34166 0.34193 0.34288 Eigenvalues --- 0.34330 0.34361 0.34779 0.35306 0.35810 Eigenvalues --- 0.35906 0.36249 0.37099 0.40049 0.62798 Eigenvalues --- 0.68863 0.87497 1.093811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D86 D56 D55 D49 1 0.56735 0.19905 -0.17123 -0.16977 0.15118 A19 D57 R19 R1 D59 1 0.14798 -0.14674 0.14256 -0.14036 -0.13918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.13145 -0.14036 0.08144 -0.17767 2 R2 -0.09003 -0.06890 -0.05882 0.00297 3 R3 0.00823 0.00954 -0.01168 0.00820 4 R4 -0.01141 -0.00634 0.00559 0.00860 5 R5 0.07551 0.04192 0.00301 0.01098 6 R6 0.00904 0.00502 0.01624 0.01192 7 R7 0.01918 0.04899 0.00994 0.01624 8 R8 -0.11211 -0.12402 -0.01027 0.01706 9 R9 0.01721 0.01324 0.00177 0.02251 10 R10 0.00905 0.00550 0.00329 0.02476 11 R11 0.00053 -0.00986 -0.00058 0.02627 12 R12 0.00759 0.00518 -0.00137 0.02757 13 R13 -0.00323 0.00264 -0.00499 0.02908 14 R14 0.00425 0.00154 0.00205 0.03285 15 R15 -0.05140 -0.01287 -0.00697 0.03564 16 R16 0.00484 0.00146 -0.01302 0.03883 17 R17 0.00916 0.01065 -0.00011 0.04484 18 R18 0.00908 0.01043 -0.00484 0.04536 19 R19 0.01583 0.14256 -0.01680 0.05242 20 R20 0.56319 0.56735 -0.00196 0.06196 21 R21 0.00807 0.00379 0.01729 0.06389 22 R22 0.01099 -0.08974 -0.00272 0.06536 23 R23 -0.01427 -0.00843 0.00280 0.06707 24 R24 0.00020 -0.00936 -0.00841 0.07219 25 R25 -0.01188 -0.00441 0.00186 0.07596 26 R26 -0.00770 -0.00550 -0.00732 0.07768 27 A1 -0.07849 -0.08020 -0.01564 0.08482 28 A2 0.06956 0.07034 -0.00467 0.08923 29 A3 0.02217 0.05004 -0.01283 0.10140 30 A4 -0.01478 -0.01511 -0.00665 0.10874 31 A5 0.05331 0.03953 0.00492 0.11535 32 A6 -0.06652 -0.07066 0.00626 0.12947 33 A7 0.03329 0.02749 0.01023 0.13811 34 A8 -0.07200 -0.09574 0.00062 0.14915 35 A9 0.00949 0.05412 -0.00223 0.15242 36 A10 0.05752 0.07997 0.00661 0.15551 37 A11 -0.06359 -0.09870 0.00868 0.16005 38 A12 0.03735 0.03913 -0.00493 0.17942 39 A13 -0.00929 -0.01762 0.00883 0.20260 40 A14 0.10946 0.13556 -0.00208 0.21330 41 A15 -0.01375 0.00346 -0.00626 0.22013 42 A16 -0.01313 -0.01288 0.00189 0.24985 43 A17 -0.01167 -0.02446 0.00471 0.25659 44 A18 -0.01187 -0.01450 0.00007 0.30512 45 A19 0.13925 0.14798 -0.00133 0.30899 46 A20 -0.02212 -0.02275 0.00357 0.32936 47 A21 -0.02426 -0.01930 0.00212 0.33812 48 A22 -0.02196 -0.01527 0.00087 0.34166 49 A23 0.01416 0.02571 0.00046 0.34193 50 A24 -0.02594 -0.04498 0.00073 0.34288 51 A25 -0.04727 -0.03314 0.00041 0.34330 52 A26 0.04641 0.05608 -0.00061 0.34361 53 A27 0.00481 -0.01469 0.00383 0.34779 54 A28 -0.00823 -0.00915 -0.00326 0.35306 55 A29 -0.00354 -0.00257 0.00015 0.35810 56 A30 0.00905 0.00926 -0.00302 0.35906 57 A31 -0.00909 0.00245 0.01108 0.36249 58 A32 0.00871 0.00384 -0.00381 0.37099 59 A33 -0.00201 -0.01051 0.00011 0.40049 60 A34 -0.00272 -0.00457 0.00032 0.62798 61 A35 0.00276 -0.01477 0.02620 0.68863 62 A36 0.00342 0.02403 -0.00236 0.87497 63 A37 -0.09250 -0.07272 -0.01464 1.09381 64 A38 0.04735 0.00809 0.000001000.00000 65 A39 0.00792 0.00454 0.000001000.00000 66 A40 0.08855 0.06723 0.000001000.00000 67 A41 0.05913 0.03271 0.000001000.00000 68 A42 -0.18057 0.04328 0.000001000.00000 69 A43 -0.05371 -0.10780 0.000001000.00000 70 A44 -0.04838 -0.03515 0.000001000.00000 71 A45 0.06370 0.04162 0.000001000.00000 72 A46 -0.01190 -0.00228 0.000001000.00000 73 A47 0.00451 0.00442 0.000001000.00000 74 A48 0.01350 0.00703 0.000001000.00000 75 A49 -0.01796 -0.01120 0.000001000.00000 76 A50 0.01098 0.00440 0.000001000.00000 77 A51 -0.00957 0.00966 0.000001000.00000 78 D1 0.06241 0.07541 0.000001000.00000 79 D2 0.00993 0.00907 0.000001000.00000 80 D3 0.01198 -0.00140 0.000001000.00000 81 D4 0.06475 0.07730 0.000001000.00000 82 D5 0.01228 0.01096 0.000001000.00000 83 D6 0.01432 0.00049 0.000001000.00000 84 D7 0.01445 0.02570 0.000001000.00000 85 D8 -0.03802 -0.04064 0.000001000.00000 86 D9 -0.03598 -0.05111 0.000001000.00000 87 D10 -0.01547 -0.03616 0.000001000.00000 88 D11 0.04475 0.03756 0.000001000.00000 89 D12 -0.07238 -0.10822 0.000001000.00000 90 D13 -0.03942 -0.05960 0.000001000.00000 91 D14 0.02079 0.01412 0.000001000.00000 92 D15 -0.09634 -0.13166 0.000001000.00000 93 D16 0.01700 0.02034 0.000001000.00000 94 D17 0.07721 0.09405 0.000001000.00000 95 D18 -0.03992 -0.05173 0.000001000.00000 96 D19 -0.02487 -0.00669 0.000001000.00000 97 D20 -0.04088 -0.02903 0.000001000.00000 98 D21 0.03216 0.04736 0.000001000.00000 99 D22 0.01616 0.02503 0.000001000.00000 100 D23 0.06147 0.10047 0.000001000.00000 101 D24 0.04546 0.07813 0.000001000.00000 102 D25 0.00683 0.00638 0.000001000.00000 103 D26 0.02779 0.04363 0.000001000.00000 104 D27 -0.03621 -0.05983 0.000001000.00000 105 D28 -0.01526 -0.02257 0.000001000.00000 106 D29 0.00519 -0.02814 0.000001000.00000 107 D30 0.02614 0.00911 0.000001000.00000 108 D31 -0.06584 -0.02522 0.000001000.00000 109 D32 0.05825 0.02799 0.000001000.00000 110 D33 0.12675 -0.08252 0.000001000.00000 111 D34 -0.06369 -0.02853 0.000001000.00000 112 D35 0.06040 0.02467 0.000001000.00000 113 D36 0.12890 -0.08583 0.000001000.00000 114 D37 -0.00729 0.03395 0.000001000.00000 115 D38 0.11680 0.08715 0.000001000.00000 116 D39 0.18529 -0.02335 0.000001000.00000 117 D40 -0.00099 0.00408 0.000001000.00000 118 D41 -0.01872 -0.01673 0.000001000.00000 119 D42 0.01804 0.03176 0.000001000.00000 120 D43 0.00415 0.01336 0.000001000.00000 121 D44 -0.01358 -0.00745 0.000001000.00000 122 D45 0.02319 0.04104 0.000001000.00000 123 D46 0.02093 0.03708 0.000001000.00000 124 D47 0.00319 0.01627 0.000001000.00000 125 D48 0.03996 0.06476 0.000001000.00000 126 D49 0.12693 0.15118 0.000001000.00000 127 D50 0.11272 0.13842 0.000001000.00000 128 D51 0.01025 0.00912 0.000001000.00000 129 D52 -0.00397 -0.00364 0.000001000.00000 130 D53 0.09764 0.13181 0.000001000.00000 131 D54 0.08342 0.11904 0.000001000.00000 132 D55 -0.15468 -0.16977 0.000001000.00000 133 D56 -0.15865 -0.17123 0.000001000.00000 134 D57 -0.15139 -0.14674 0.000001000.00000 135 D58 -0.12651 -0.13771 0.000001000.00000 136 D59 -0.13048 -0.13918 0.000001000.00000 137 D60 -0.12322 -0.11469 0.000001000.00000 138 D61 -0.03917 -0.01599 0.000001000.00000 139 D62 -0.04315 -0.01745 0.000001000.00000 140 D63 -0.03589 0.00703 0.000001000.00000 141 D64 0.03483 0.04168 0.000001000.00000 142 D65 0.03909 0.06085 0.000001000.00000 143 D66 -0.11456 -0.12268 0.000001000.00000 144 D67 -0.11030 -0.10351 0.000001000.00000 145 D68 -0.07853 -0.09226 0.000001000.00000 146 D69 -0.07427 -0.07309 0.000001000.00000 147 D70 -0.01064 -0.03701 0.000001000.00000 148 D71 0.00578 -0.02219 0.000001000.00000 149 D72 0.00079 -0.00392 0.000001000.00000 150 D73 0.01721 0.01090 0.000001000.00000 151 D74 -0.08558 -0.10450 0.000001000.00000 152 D75 -0.09311 -0.10192 0.000001000.00000 153 D76 -0.08918 -0.10741 0.000001000.00000 154 D77 0.04303 0.00473 0.000001000.00000 155 D78 -0.05645 -0.03274 0.000001000.00000 156 D79 0.13019 0.07060 0.000001000.00000 157 D80 0.05413 0.01796 0.000001000.00000 158 D81 -0.04535 -0.01951 0.000001000.00000 159 D82 0.14128 0.08382 0.000001000.00000 160 D83 0.05365 0.01582 0.000001000.00000 161 D84 -0.04583 -0.02165 0.000001000.00000 162 D85 0.14081 0.08168 0.000001000.00000 163 D86 0.18476 0.19905 0.000001000.00000 164 D87 -0.00921 -0.02170 0.000001000.00000 165 D88 0.01537 0.00395 0.000001000.00000 166 D89 0.05390 0.02744 0.000001000.00000 167 D90 0.04121 0.00806 0.000001000.00000 168 D91 -0.01276 -0.01079 0.000001000.00000 169 D92 -0.01657 -0.02679 0.000001000.00000 RFO step: Lambda0=3.168355478D-02 Lambda=-6.99747248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.03256452 RMS(Int)= 0.00266214 Iteration 2 RMS(Cart)= 0.00218499 RMS(Int)= 0.00111717 Iteration 3 RMS(Cart)= 0.00001529 RMS(Int)= 0.00111706 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00111706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44020 -0.01907 0.00000 -0.04743 -0.04710 3.39310 R2 2.93464 -0.00483 0.00000 0.04015 0.04079 2.97543 R3 2.07718 0.00190 0.00000 0.00321 0.00321 2.08039 R4 2.86003 -0.00197 0.00000 0.00511 0.00391 2.86394 R5 2.73589 0.02762 0.00000 0.02081 0.02111 2.75700 R6 2.09781 0.00338 0.00000 -0.00001 -0.00001 2.09780 R7 2.83701 0.00911 0.00000 0.01554 0.01560 2.85261 R8 3.38932 -0.01752 0.00000 -0.05268 -0.05264 3.33668 R9 2.79176 0.01027 0.00000 0.01887 0.01850 2.81026 R10 2.09807 0.00262 0.00000 0.00349 0.00349 2.10156 R11 2.90433 0.00769 0.00000 0.02191 0.02192 2.92624 R12 2.06520 0.00158 0.00000 0.00423 0.00423 2.06943 R13 2.80684 0.00062 0.00000 0.00782 0.00759 2.81443 R14 2.05674 0.00106 0.00000 0.00116 0.00116 2.05789 R15 2.57657 0.00077 0.00000 0.02033 0.02015 2.59672 R16 2.06795 0.00187 0.00000 0.00300 0.00300 2.07095 R17 2.09791 0.00354 0.00000 -0.00257 -0.00257 2.09534 R18 2.10183 0.00676 0.00000 0.00965 0.01075 2.11258 R19 2.99269 -0.00440 0.00000 -0.08167 -0.08209 2.91060 R20 4.20078 0.03520 0.00000 -0.18618 -0.18521 4.01556 R21 2.07750 0.00084 0.00000 0.00105 0.00105 2.07855 R22 2.12950 0.00580 0.00000 0.01967 0.01967 2.14917 R23 2.65986 -0.00134 0.00000 0.00798 0.00805 2.66792 R24 2.30958 -0.00412 0.00000 0.00406 0.00270 2.31228 R25 2.64598 -0.00139 0.00000 0.00338 0.00315 2.64914 R26 2.30859 -0.00164 0.00000 0.00182 0.00182 2.31041 A1 2.10635 -0.01557 0.00000 -0.01289 -0.01296 2.09338 A2 1.52737 0.00916 0.00000 -0.00018 -0.00010 1.52727 A3 1.77598 0.00389 0.00000 -0.00123 -0.00118 1.77480 A4 2.10070 -0.00119 0.00000 0.00275 0.00270 2.10340 A5 1.74693 0.00755 0.00000 -0.00345 -0.00375 1.74318 A6 2.20101 -0.00707 0.00000 0.01183 0.01200 2.21301 A7 1.71662 0.00580 0.00000 0.00698 0.00631 1.72294 A8 1.85743 -0.01277 0.00000 0.01030 0.01109 1.86852 A9 2.06759 0.00238 0.00000 -0.01937 -0.01972 2.04787 A10 2.03840 0.01027 0.00000 -0.00550 -0.00568 2.03272 A11 1.93051 -0.01646 0.00000 -0.01657 -0.01661 1.91390 A12 1.85931 0.01093 0.00000 0.02167 0.02190 1.88121 A13 1.72374 -0.00507 0.00000 -0.01764 -0.01821 1.70552 A14 1.57764 0.02011 0.00000 0.02486 0.02504 1.60268 A15 1.81505 -0.00287 0.00000 -0.00095 -0.00061 1.81445 A16 2.03003 -0.00416 0.00000 -0.00416 -0.00401 2.02602 A17 2.13332 0.00144 0.00000 0.00305 0.00304 2.13635 A18 2.02183 -0.00244 0.00000 -0.00102 -0.00115 2.02068 A19 1.53823 0.02368 0.00000 0.01283 0.01303 1.55126 A20 2.13008 -0.00088 0.00000 0.00193 0.00192 2.13200 A21 1.86999 -0.00630 0.00000 -0.00619 -0.00626 1.86372 A22 1.84739 -0.00654 0.00000 -0.01031 -0.01046 1.83693 A23 1.86999 0.00255 0.00000 0.00547 0.00550 1.87549 A24 2.10313 -0.00330 0.00000 0.00056 0.00060 2.10373 A25 2.22073 -0.00594 0.00000 -0.01028 -0.01057 2.21016 A26 1.84371 0.00493 0.00000 -0.00518 -0.00467 1.83904 A27 2.19335 0.00147 0.00000 0.01341 0.01321 2.20657 A28 2.05446 -0.00302 0.00000 -0.00102 -0.00119 2.05327 A29 2.07008 0.00027 0.00000 -0.00394 -0.00386 2.06623 A30 2.14190 0.00273 0.00000 0.00640 0.00648 2.14837 A31 1.91031 0.00012 0.00000 0.00833 0.00852 1.91883 A32 1.95339 0.00206 0.00000 0.00067 0.00166 1.95505 A33 1.86044 -0.00490 0.00000 -0.00949 -0.01017 1.85027 A34 1.93238 0.00074 0.00000 0.00617 0.00555 1.93793 A35 1.98740 0.00493 0.00000 0.01892 0.01970 2.00710 A36 1.81823 -0.00312 0.00000 -0.02631 -0.02731 1.79092 A37 2.37368 0.00290 0.00000 0.05386 0.05408 2.42776 A38 1.66051 0.00867 0.00000 0.02921 0.03015 1.69066 A39 2.07449 -0.00837 0.00000 -0.03301 -0.03431 2.04018 A40 2.20400 -0.00360 0.00000 -0.09327 -0.10083 2.10317 A41 2.17354 -0.00749 0.00000 -0.05329 -0.05418 2.11936 A42 1.38122 0.01832 0.00000 0.10606 0.11494 1.49616 A43 1.87028 0.00152 0.00000 0.07120 0.07134 1.94161 A44 1.98771 -0.00668 0.00000 -0.00152 -0.00129 1.98642 A45 2.26054 0.00692 0.00000 -0.00303 -0.00328 2.25726 A46 2.01625 -0.00068 0.00000 -0.00060 -0.00093 2.01532 A47 1.93557 0.00235 0.00000 0.00088 0.00059 1.93616 A48 2.31100 0.00110 0.00000 0.00082 0.00096 2.31196 A49 2.03651 -0.00341 0.00000 -0.00166 -0.00151 2.03499 A50 1.87148 0.00182 0.00000 0.00745 0.00744 1.87892 A51 0.92156 0.00457 0.00000 0.01583 0.01651 0.93807 D1 -1.03728 0.01102 0.00000 0.00313 0.00326 -1.03402 D2 3.13031 0.00169 0.00000 0.00255 0.00277 3.13308 D3 1.03912 -0.00405 0.00000 -0.02142 -0.02167 1.01745 D4 1.13094 0.01041 0.00000 0.00182 0.00199 1.13293 D5 -0.98466 0.00108 0.00000 0.00124 0.00150 -0.98316 D6 -3.07585 -0.00466 0.00000 -0.02273 -0.02294 -3.09879 D7 -2.94608 0.00562 0.00000 0.01380 0.01416 -2.93192 D8 1.22150 -0.00372 0.00000 0.01321 0.01367 1.23518 D9 -0.86969 -0.00945 0.00000 -0.01076 -0.01077 -0.88045 D10 -0.13438 -0.00528 0.00000 -0.00846 -0.00841 -0.14279 D11 1.74314 0.00209 0.00000 -0.01213 -0.01209 1.73105 D12 -2.00837 -0.01497 0.00000 -0.01782 -0.01780 -2.02616 D13 -1.99848 -0.00489 0.00000 -0.00020 -0.00018 -1.99866 D14 -0.12095 0.00248 0.00000 -0.00387 -0.00386 -0.12481 D15 2.41073 -0.01459 0.00000 -0.00957 -0.00957 2.40115 D16 1.78998 -0.00158 0.00000 -0.01764 -0.01761 1.77237 D17 -2.61568 0.00579 0.00000 -0.02132 -0.02129 -2.63697 D18 -0.08400 -0.01128 0.00000 -0.02701 -0.02700 -0.11100 D19 2.32173 -0.00258 0.00000 0.00727 0.00708 2.32881 D20 -0.60125 0.00032 0.00000 0.03705 0.03682 -0.56443 D21 0.14871 0.01005 0.00000 0.02296 0.02289 0.17160 D22 -2.77427 0.01295 0.00000 0.05274 0.05263 -2.72164 D23 -2.29359 0.00999 0.00000 0.00943 0.00943 -2.28415 D24 1.06662 0.01289 0.00000 0.03921 0.03917 1.10579 D25 -1.91331 0.00129 0.00000 -0.00482 -0.00507 -1.91838 D26 0.99685 0.00384 0.00000 -0.01188 -0.01179 0.98506 D27 0.06278 -0.00638 0.00000 0.00955 0.00973 0.07251 D28 2.97294 -0.00382 0.00000 0.00250 0.00301 2.97595 D29 2.19270 0.00253 0.00000 0.02093 0.02125 2.21395 D30 -1.18033 0.00509 0.00000 0.01388 0.01453 -1.16579 D31 -0.38577 0.00219 0.00000 0.02877 0.02902 -0.35675 D32 1.95969 -0.00583 0.00000 -0.03852 -0.03805 1.92165 D33 -1.78708 -0.02699 0.00000 -0.12736 -0.12424 -1.91132 D34 1.57535 -0.00097 0.00000 0.01337 0.01321 1.58855 D35 -2.36237 -0.00898 0.00000 -0.05392 -0.05387 -2.41624 D36 0.17404 -0.03015 0.00000 -0.14276 -0.14006 0.03398 D37 -2.47599 0.00870 0.00000 0.01068 0.01023 -2.46576 D38 -0.13052 0.00068 0.00000 -0.05661 -0.05684 -0.18737 D39 2.40589 -0.02048 0.00000 -0.14544 -0.14303 2.26285 D40 1.18906 0.00557 0.00000 0.00727 0.00724 1.19630 D41 -0.95525 -0.00007 0.00000 0.00266 0.00269 -0.95256 D42 3.06305 0.00653 0.00000 0.00514 0.00519 3.06824 D43 -3.05705 0.00445 0.00000 0.00591 0.00575 -3.05130 D44 1.08182 -0.00119 0.00000 0.00131 0.00120 1.08302 D45 -1.18307 0.00541 0.00000 0.00378 0.00371 -1.17936 D46 -1.01843 0.00722 0.00000 0.01175 0.01171 -1.00672 D47 3.12044 0.00158 0.00000 0.00715 0.00716 3.12760 D48 0.85555 0.00818 0.00000 0.00962 0.00966 0.86522 D49 -1.47139 0.01544 0.00000 -0.01977 -0.01988 -1.49127 D50 1.48002 0.01557 0.00000 -0.01093 -0.01096 1.46906 D51 -3.12623 -0.00394 0.00000 -0.03813 -0.03818 3.11877 D52 -0.17482 -0.00380 0.00000 -0.02929 -0.02926 -0.20408 D53 0.49618 0.00865 0.00000 -0.03284 -0.03292 0.46326 D54 -2.83560 0.00879 0.00000 -0.02400 -0.02399 -2.85959 D55 -2.24500 -0.01386 0.00000 0.02798 0.02771 -2.21729 D56 -0.09597 -0.01142 0.00000 0.04225 0.04214 -0.05383 D57 1.88135 -0.01687 0.00000 0.00597 0.00504 1.88639 D58 2.11756 -0.00589 0.00000 0.04980 0.04999 2.16755 D59 -2.01659 -0.00344 0.00000 0.06406 0.06442 -1.95217 D60 -0.03928 -0.00890 0.00000 0.02779 0.02732 -0.01195 D61 -0.54530 0.00710 0.00000 0.05588 0.05598 -0.48932 D62 1.60373 0.00954 0.00000 0.07014 0.07041 1.67414 D63 -2.70214 0.00408 0.00000 0.03387 0.03331 -2.66883 D64 0.00062 0.00939 0.00000 0.02429 0.02428 0.02490 D65 3.12547 0.01226 0.00000 0.02733 0.02735 -3.13037 D66 -1.62969 -0.01535 0.00000 0.01045 0.01026 -1.61943 D67 1.49516 -0.01247 0.00000 0.01350 0.01333 1.50849 D68 2.54360 -0.00632 0.00000 0.01933 0.01929 2.56289 D69 -0.61473 -0.00344 0.00000 0.02238 0.02236 -0.59238 D70 0.07904 0.00187 0.00000 0.02672 0.02680 0.10585 D71 -2.86398 0.00206 0.00000 0.01874 0.01868 -2.84530 D72 2.99392 0.00309 0.00000 0.01579 0.01601 3.00993 D73 0.05090 0.00327 0.00000 0.00781 0.00789 0.05879 D74 1.71185 -0.00897 0.00000 0.03592 0.03632 1.74818 D75 -2.43483 -0.00683 0.00000 0.05154 0.05257 -2.38227 D76 -0.29151 -0.00243 0.00000 0.06148 0.06241 -0.22910 D77 -0.79561 -0.00610 0.00000 -0.02550 -0.02556 -0.82117 D78 -3.07423 0.00243 0.00000 0.02986 0.02929 -3.04494 D79 1.40339 -0.01178 0.00000 -0.12852 -0.12593 1.27746 D80 -2.90379 -0.00588 0.00000 -0.04091 -0.04125 -2.94504 D81 1.10078 0.00266 0.00000 0.01445 0.01359 1.11437 D82 -0.70479 -0.01155 0.00000 -0.14393 -0.14162 -0.84641 D83 1.27251 -0.00746 0.00000 -0.04153 -0.04054 1.23197 D84 -1.00610 0.00108 0.00000 0.01384 0.01430 -0.99180 D85 -2.81167 -0.01313 0.00000 -0.14455 -0.14091 -2.95258 D86 -1.75045 0.01652 0.00000 -0.04776 -0.04880 -1.79925 D87 -0.15717 -0.00445 0.00000 -0.01058 -0.01063 -0.16779 D88 2.79795 -0.00577 0.00000 -0.03628 -0.03634 2.76161 D89 1.58517 -0.00008 0.00000 -0.02919 -0.02961 1.55556 D90 -1.33487 0.00345 0.00000 0.00109 0.00057 -1.33429 D91 0.09212 -0.00284 0.00000 -0.00935 -0.00955 0.08257 D92 -3.03564 -0.00525 0.00000 -0.01189 -0.01211 -3.04774 Item Value Threshold Converged? Maximum Force 0.035196 0.000450 NO RMS Force 0.009034 0.000300 NO Maximum Displacement 0.225941 0.001800 NO RMS Displacement 0.033036 0.001200 NO Predicted change in Energy=-2.193149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164562 -0.435208 0.747775 2 6 0 0.474264 0.014151 2.364558 3 6 0 0.986111 1.596424 0.556387 4 6 0 0.226748 0.417589 -0.516645 5 1 0 0.272136 -1.433345 0.905839 6 1 0 1.017054 0.106241 -1.207816 7 6 0 1.900463 -0.091927 2.076074 8 1 0 2.584904 -0.850634 2.452640 9 6 0 2.120473 0.749788 1.012431 10 1 0 3.018559 0.700680 0.386315 11 1 0 1.199089 2.283984 -0.291353 12 1 0 0.061096 -0.715331 3.092214 13 6 0 -0.158780 2.030636 1.504300 14 1 0 -0.249002 3.135766 1.506862 15 1 0 -1.131152 1.549269 1.234970 16 6 0 0.160727 1.400497 2.872922 17 1 0 -0.541533 1.474167 3.716266 18 1 0 0.979211 2.186520 2.948307 19 6 0 -1.625220 -0.052500 0.877564 20 6 0 -1.031357 1.026711 -1.030702 21 8 0 -2.122908 0.678552 -0.222913 22 8 0 -2.348059 -0.074959 1.864583 23 8 0 -1.266269 1.755175 -1.984087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.795553 0.000000 3 C 2.342693 2.456635 0.000000 4 C 1.574530 2.919821 1.765696 0.000000 5 H 1.100893 2.064936 3.132312 2.334840 0.000000 6 H 2.348131 3.614548 2.309549 1.095098 2.718963 7 C 2.479223 1.458944 2.448676 3.127797 2.412530 8 H 3.261704 2.282633 3.484251 3.998243 2.842718 9 C 2.587595 2.253755 1.487127 2.456547 2.862478 10 H 3.398994 3.295179 2.227583 2.947827 3.516647 11 H 3.214552 3.568106 1.112099 2.116515 4.013857 12 H 2.371874 1.110106 3.553911 3.786134 2.310913 13 C 2.579294 2.281885 1.548501 2.614340 3.541611 14 H 3.651739 3.317112 2.190543 3.421900 4.637842 15 H 2.260488 2.491971 2.223849 2.488524 3.312632 16 C 2.826991 1.509534 2.466978 3.529820 3.451447 17 H 3.549615 2.233966 3.511905 4.429915 4.124826 18 H 3.608880 2.305411 2.463643 3.962474 4.216047 19 C 1.515531 2.573602 3.105021 2.365289 2.346805 20 C 2.459984 3.849671 2.629374 1.489333 3.391336 21 O 2.453123 3.725821 3.334036 2.382281 3.386801 22 O 2.478851 2.867652 3.952416 3.541537 3.103196 23 O 3.670777 4.997132 3.398886 2.484275 4.570013 6 7 8 9 10 6 H 0.000000 7 C 3.406407 0.000000 8 H 4.095449 1.088990 0.000000 9 C 2.561481 1.374126 2.202555 0.000000 10 H 2.626906 2.175695 2.619986 1.095898 0.000000 11 H 2.369727 3.426600 4.390423 2.214173 2.505306 12 H 4.480970 2.191904 2.607100 3.273088 4.251301 13 C 3.527245 3.012089 4.090094 2.660358 3.621348 14 H 4.260328 3.919464 4.981657 3.398789 4.226373 15 H 3.558697 3.548474 4.588173 3.355855 4.319772 16 C 4.365869 2.426721 3.334796 2.779470 3.852293 17 H 5.342939 3.332600 4.095859 3.862865 4.935698 18 H 4.647832 2.607837 3.471057 2.667263 3.595895 19 C 3.369810 3.724033 4.565417 3.833024 4.730042 20 C 2.252693 4.415765 5.360545 3.766314 4.303029 21 O 3.340200 4.697498 5.626766 4.420117 5.177483 22 O 4.560313 4.253817 5.028082 4.623219 5.620275 23 O 2.921497 5.470364 6.426999 4.632488 5.009044 11 12 13 14 15 11 H 0.000000 12 H 4.662558 0.000000 13 C 2.265473 3.179647 0.000000 14 H 2.460910 4.176176 1.108809 0.000000 15 H 2.880885 3.162155 1.117927 1.835507 0.000000 16 C 3.445487 2.129494 1.540222 2.246142 2.091404 17 H 4.443713 2.355102 2.312780 2.779920 2.551494 18 H 3.248576 3.047029 1.845122 2.118334 2.791996 19 C 3.847370 2.861413 2.623491 3.529169 1.713916 20 C 2.665008 4.607234 2.862778 3.391080 2.327294 21 O 3.690225 4.207475 2.944350 3.541404 1.966508 22 O 4.774405 2.778702 3.058804 3.852630 2.124945 23 O 3.036936 5.799493 3.670321 3.889419 3.228464 16 17 18 19 20 16 C 0.000000 17 H 1.099921 0.000000 18 H 1.137291 1.846583 0.000000 19 C 3.046681 3.400489 4.010517 0.000000 20 C 4.098666 4.793105 4.606523 2.271310 0.000000 21 O 3.914127 4.318667 4.685482 1.411800 1.401863 22 O 3.080216 3.015305 4.166470 1.223604 3.366015 23 O 5.074706 5.753106 5.436611 3.403759 1.222614 21 22 23 21 O 0.000000 22 O 2.230720 0.000000 23 O 2.234878 4.396808 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144539 0.252673 -1.115931 2 6 0 -1.698762 0.674948 -0.322152 3 6 0 -0.540937 -1.280915 0.610101 4 6 0 0.612327 -1.066899 -0.709694 5 1 0 -0.673540 0.319771 -2.079061 6 1 0 0.543895 -1.984414 -1.303598 7 6 0 -2.465392 -0.509693 -0.692858 8 1 0 -3.292233 -0.553508 -1.400186 9 6 0 -1.740123 -1.576037 -0.218392 10 1 0 -1.897475 -2.605692 -0.559043 11 1 0 0.013676 -2.162851 0.999147 12 1 0 -2.035730 1.638700 -0.758008 13 6 0 -0.404989 0.019604 1.439573 14 1 0 -0.214230 -0.228511 2.503296 15 1 0 0.390710 0.693021 1.035676 16 6 0 -1.691501 0.825646 1.179824 17 1 0 -1.821574 1.842500 1.578465 18 1 0 -2.205835 0.055342 1.839765 19 6 0 0.793766 1.283927 -0.521850 20 6 0 1.909045 -0.650699 -0.106854 21 8 0 2.017669 0.746399 -0.067642 22 8 0 0.561641 2.433185 -0.171803 23 8 0 2.848060 -1.285796 0.351062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3963602 0.8857181 0.6969168 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 478.9924332833 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004259 -0.003611 -0.002134 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.238142986315E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014329578 0.010887334 0.018376183 2 6 -0.012592233 -0.032137733 0.026115813 3 6 -0.025589997 -0.018385158 -0.068179899 4 6 0.020051517 0.017223354 0.093734084 5 1 -0.016709079 -0.011744251 -0.022409431 6 1 -0.006023746 -0.007932081 -0.003908717 7 6 0.011516888 0.021926281 -0.048782574 8 1 -0.000209986 0.002659551 0.004552540 9 6 0.014470594 -0.000044902 0.018639238 10 1 0.002743289 0.007579623 0.003586445 11 1 0.010004841 0.017048764 0.014783449 12 1 -0.003349415 -0.008279380 -0.006517698 13 6 0.013277497 0.011311963 -0.002942876 14 1 -0.001485198 0.003074987 0.001234144 15 1 0.004154391 0.044318473 0.003392083 16 6 0.006229395 0.035734359 -0.050218140 17 1 -0.006621174 -0.001780235 -0.003381824 18 1 0.016602718 -0.023048932 0.035307354 19 6 -0.000562615 -0.029248729 0.005297978 20 6 0.002532114 -0.009252819 -0.011426450 21 8 0.002320872 -0.011706814 -0.008584368 22 8 -0.015499921 -0.015339342 -0.002684780 23 8 -0.000931177 -0.002864312 0.004017447 ------------------------------------------------------------------- Cartesian Forces: Max 0.093734084 RMS 0.021929145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040490618 RMS 0.008756215 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 --- -0.13101 0.00754 0.00841 0.00916 0.01094 Eigenvalues --- 0.01231 0.01668 0.01962 0.02245 0.02506 Eigenvalues --- 0.02755 0.02907 0.03098 0.03310 0.03740 Eigenvalues --- 0.03991 0.04447 0.04740 0.05373 0.06217 Eigenvalues --- 0.06345 0.06579 0.06697 0.07160 0.07638 Eigenvalues --- 0.07694 0.08562 0.08849 0.10037 0.10911 Eigenvalues --- 0.11298 0.12759 0.13765 0.14972 0.15194 Eigenvalues --- 0.15535 0.16014 0.18073 0.20248 0.21173 Eigenvalues --- 0.22122 0.24985 0.25628 0.30595 0.30999 Eigenvalues --- 0.32971 0.33838 0.34170 0.34194 0.34293 Eigenvalues --- 0.34334 0.34376 0.34852 0.35484 0.35810 Eigenvalues --- 0.35986 0.36290 0.37140 0.40072 0.62836 Eigenvalues --- 0.68867 0.87524 1.085151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R20 D36 R1 D33 R8 1 0.45437 -0.21476 -0.20134 -0.20007 -0.18559 D86 D55 A14 A19 D56 1 0.18123 -0.16733 0.16606 0.15971 -0.15734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.13933 -0.20134 0.10421 -0.13101 2 R2 -0.09127 -0.01839 -0.01266 0.00754 3 R3 0.00877 0.01342 0.00326 0.00841 4 R4 -0.00912 0.00525 -0.00839 0.00916 5 R5 0.08054 0.05060 0.00066 0.01094 6 R6 0.00961 0.00300 0.00776 0.01231 7 R7 0.01926 0.05990 -0.00242 0.01668 8 R8 -0.12010 -0.18559 -0.00965 0.01962 9 R9 0.01985 0.02924 -0.00117 0.02245 10 R10 0.00985 0.00816 0.00223 0.02506 11 R11 0.00155 0.00494 -0.00165 0.02755 12 R12 0.00807 0.00954 -0.00378 0.02907 13 R13 -0.00265 0.01454 -0.00315 0.03098 14 R14 0.00458 0.00308 -0.00115 0.03310 15 R15 -0.05371 0.02067 0.00034 0.03740 16 R16 0.00541 0.00429 -0.00773 0.03991 17 R17 0.00955 0.00628 0.00099 0.04447 18 R18 0.00705 0.01197 -0.00227 0.04740 19 R19 0.00992 0.08477 -0.00933 0.05373 20 R20 0.56350 0.45437 -0.00526 0.06217 21 R21 0.00848 0.00376 0.00867 0.06345 22 R22 0.01315 -0.08827 -0.00050 0.06579 23 R23 -0.01497 0.00290 -0.00178 0.06697 24 R24 0.00352 -0.00212 -0.00486 0.07160 25 R25 -0.01189 0.00415 0.00212 0.07638 26 R26 -0.00813 -0.00227 -0.00291 0.07694 27 A1 -0.08299 -0.08526 -0.01100 0.08562 28 A2 0.07108 0.07427 -0.00043 0.08849 29 A3 0.02246 0.05338 -0.00701 0.10037 30 A4 -0.01364 -0.01336 0.00151 0.10911 31 A5 0.05612 0.03275 0.00097 0.11298 32 A6 -0.06915 -0.06619 0.00268 0.12759 33 A7 0.03652 0.03397 0.00825 0.13765 34 A8 -0.07737 -0.08573 0.00358 0.14972 35 A9 0.00668 0.03504 -0.00238 0.15194 36 A10 0.06183 0.07567 -0.00612 0.15535 37 A11 -0.06861 -0.11265 0.00868 0.16014 38 A12 0.04252 0.05689 0.00103 0.18073 39 A13 -0.01110 -0.03008 0.00618 0.20248 40 A14 0.11851 0.16606 -0.00144 0.21173 41 A15 -0.01855 0.00401 -0.01169 0.22122 42 A16 -0.01497 -0.01541 0.00130 0.24985 43 A17 -0.00979 -0.02937 0.00247 0.25628 44 A18 -0.01330 -0.01536 0.00572 0.30595 45 A19 0.14806 0.15971 -0.00745 0.30999 46 A20 -0.02237 -0.02369 0.00602 0.32971 47 A21 -0.02766 -0.02384 0.00135 0.33838 48 A22 -0.02444 -0.01776 0.00205 0.34170 49 A23 0.01483 0.03425 0.00050 0.34194 50 A24 -0.02686 -0.05051 0.00156 0.34293 51 A25 -0.04990 -0.04172 0.00170 0.34334 52 A26 0.04754 0.05269 0.00209 0.34376 53 A27 0.00626 -0.00270 -0.00359 0.34852 54 A28 -0.00714 -0.00720 0.00984 0.35484 55 A29 -0.00479 -0.00818 0.00041 0.35810 56 A30 0.00905 0.01440 0.01157 0.35986 57 A31 -0.00753 0.01273 -0.00168 0.36290 58 A32 0.00653 0.00163 -0.00833 0.37140 59 A33 -0.00584 -0.01260 -0.00198 0.40072 60 A34 -0.00101 -0.00038 -0.00237 0.62836 61 A35 0.00590 -0.01002 0.01685 0.68867 62 A36 0.00290 0.00749 -0.00517 0.87524 63 A37 -0.09119 -0.04370 -0.00496 1.08515 64 A38 0.05568 0.03604 0.000001000.00000 65 A39 0.00744 -0.01641 0.000001000.00000 66 A40 0.08762 -0.03771 0.000001000.00000 67 A41 0.05353 -0.00989 0.000001000.00000 68 A42 -0.18058 0.15332 0.000001000.00000 69 A43 -0.04760 -0.06265 0.000001000.00000 70 A44 -0.05258 -0.03690 0.000001000.00000 71 A45 0.06776 0.03643 0.000001000.00000 72 A46 -0.01166 0.00163 0.000001000.00000 73 A47 0.00593 0.00233 0.000001000.00000 74 A48 0.01393 0.00792 0.000001000.00000 75 A49 -0.01981 -0.01003 0.000001000.00000 76 A50 0.01219 0.01446 0.000001000.00000 77 A51 -0.01049 0.01875 0.000001000.00000 78 D1 0.06627 0.07751 0.000001000.00000 79 D2 0.00953 0.00965 0.000001000.00000 80 D3 0.01044 -0.02072 0.000001000.00000 81 D4 0.06916 0.08212 0.000001000.00000 82 D5 0.01242 0.01425 0.000001000.00000 83 D6 0.01334 -0.01612 0.000001000.00000 84 D7 0.01658 0.03644 0.000001000.00000 85 D8 -0.04016 -0.03142 0.000001000.00000 86 D9 -0.03924 -0.06179 0.000001000.00000 87 D10 -0.01880 -0.04532 0.000001000.00000 88 D11 0.04469 0.03352 0.000001000.00000 89 D12 -0.07820 -0.12897 0.000001000.00000 90 D13 -0.04239 -0.07181 0.000001000.00000 91 D14 0.02110 0.00703 0.000001000.00000 92 D15 -0.10179 -0.15546 0.000001000.00000 93 D16 0.01391 0.00843 0.000001000.00000 94 D17 0.07740 0.08726 0.000001000.00000 95 D18 -0.04549 -0.07523 0.000001000.00000 96 D19 -0.02392 0.00603 0.000001000.00000 97 D20 -0.03721 0.00165 0.000001000.00000 98 D21 0.03737 0.06756 0.000001000.00000 99 D22 0.02408 0.06318 0.000001000.00000 100 D23 0.06489 0.12365 0.000001000.00000 101 D24 0.05160 0.11927 0.000001000.00000 102 D25 0.00706 -0.00374 0.000001000.00000 103 D26 0.02737 0.03368 0.000001000.00000 104 D27 -0.03793 -0.05480 0.000001000.00000 105 D28 -0.01763 -0.01738 0.000001000.00000 106 D29 0.00881 -0.01462 0.000001000.00000 107 D30 0.02912 0.02280 0.000001000.00000 108 D31 -0.06449 -0.00434 0.000001000.00000 109 D32 0.05070 0.00117 0.000001000.00000 110 D33 0.10364 -0.20007 0.000001000.00000 111 D34 -0.06194 -0.01903 0.000001000.00000 112 D35 0.05325 -0.01352 0.000001000.00000 113 D36 0.10619 -0.21476 0.000001000.00000 114 D37 -0.00095 0.03947 0.000001000.00000 115 D38 0.11424 0.04497 0.000001000.00000 116 D39 0.16718 -0.15627 0.000001000.00000 117 D40 0.00134 0.00711 0.000001000.00000 118 D41 -0.01775 -0.01526 0.000001000.00000 119 D42 0.02127 0.03632 0.000001000.00000 120 D43 0.00486 0.01619 0.000001000.00000 121 D44 -0.01423 -0.00618 0.000001000.00000 122 D45 0.02479 0.04541 0.000001000.00000 123 D46 0.02300 0.04993 0.000001000.00000 124 D47 0.00392 0.02756 0.000001000.00000 125 D48 0.04294 0.07914 0.000001000.00000 126 D49 0.13329 0.14528 0.000001000.00000 127 D50 0.11741 0.14112 0.000001000.00000 128 D51 0.00791 -0.02409 0.000001000.00000 129 D52 -0.00797 -0.02826 0.000001000.00000 130 D53 0.09794 0.11624 0.000001000.00000 131 D54 0.08206 0.11207 0.000001000.00000 132 D55 -0.15949 -0.16733 0.000001000.00000 133 D56 -0.16167 -0.15734 0.000001000.00000 134 D57 -0.15841 -0.15465 0.000001000.00000 135 D58 -0.12663 -0.11788 0.000001000.00000 136 D59 -0.12881 -0.10790 0.000001000.00000 137 D60 -0.12555 -0.10520 0.000001000.00000 138 D61 -0.03642 0.02205 0.000001000.00000 139 D62 -0.03860 0.03203 0.000001000.00000 140 D63 -0.03534 0.03472 0.000001000.00000 141 D64 0.03860 0.06192 0.000001000.00000 142 D65 0.04342 0.08390 0.000001000.00000 143 D66 -0.11942 -0.11650 0.000001000.00000 144 D67 -0.11459 -0.09451 0.000001000.00000 145 D68 -0.07996 -0.08619 0.000001000.00000 146 D69 -0.07513 -0.06420 0.000001000.00000 147 D70 -0.00918 -0.02146 0.000001000.00000 148 D71 0.00915 -0.01442 0.000001000.00000 149 D72 0.00096 0.00883 0.000001000.00000 150 D73 0.01930 0.01587 0.000001000.00000 151 D74 -0.09143 -0.08065 0.000001000.00000 152 D75 -0.09722 -0.06318 0.000001000.00000 153 D76 -0.08896 -0.07077 0.000001000.00000 154 D77 0.04069 -0.01067 0.000001000.00000 155 D78 -0.05028 -0.01384 0.000001000.00000 156 D79 0.11075 -0.03456 0.000001000.00000 157 D80 0.05079 -0.01141 0.000001000.00000 158 D81 -0.04018 -0.01459 0.000001000.00000 159 D82 0.12085 -0.03530 0.000001000.00000 160 D83 0.04690 -0.01062 0.000001000.00000 161 D84 -0.04407 -0.01379 0.000001000.00000 162 D85 0.11696 -0.03451 0.000001000.00000 163 D86 0.19484 0.18123 0.000001000.00000 164 D87 -0.01156 -0.03208 0.000001000.00000 165 D88 0.01289 -0.02210 0.000001000.00000 166 D89 0.05522 0.01021 0.000001000.00000 167 D90 0.04628 0.01016 0.000001000.00000 168 D91 -0.01350 -0.01823 0.000001000.00000 169 D92 -0.01773 -0.03650 0.000001000.00000 RFO step: Lambda0=5.758030286D-02 Lambda=-2.19687256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.02765923 RMS(Int)= 0.00330918 Iteration 2 RMS(Cart)= 0.00258169 RMS(Int)= 0.00068481 Iteration 3 RMS(Cart)= 0.00001293 RMS(Int)= 0.00068466 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00068466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39310 -0.01606 0.00000 0.05740 0.05733 3.45043 R2 2.97543 -0.01258 0.00000 -0.02956 -0.02961 2.94582 R3 2.08039 0.00080 0.00000 -0.00476 -0.00476 2.07563 R4 2.86394 -0.00321 0.00000 -0.01414 -0.01603 2.84791 R5 2.75700 0.01952 0.00000 -0.00102 -0.00109 2.75592 R6 2.09780 0.00241 0.00000 -0.00105 -0.00105 2.09675 R7 2.85261 0.00912 0.00000 0.00176 0.00264 2.85525 R8 3.33668 -0.01528 0.00000 0.03677 0.03638 3.37306 R9 2.81026 0.00537 0.00000 -0.00775 -0.00800 2.80226 R10 2.10156 0.00119 0.00000 -0.00222 -0.00222 2.09935 R11 2.92624 0.00179 0.00000 0.00172 0.00266 2.92890 R12 2.06943 0.00037 0.00000 -0.00276 -0.00276 2.06667 R13 2.81443 -0.00324 0.00000 -0.01202 -0.01237 2.80206 R14 2.05789 -0.00041 0.00000 -0.00326 -0.00326 2.05463 R15 2.59672 -0.01442 0.00000 -0.04828 -0.04868 2.54804 R16 2.07095 -0.00014 0.00000 -0.00314 -0.00314 2.06780 R17 2.09534 0.00319 0.00000 -0.00200 -0.00200 2.09334 R18 2.11258 0.00594 0.00000 0.00650 0.00821 2.12078 R19 2.91060 0.00473 0.00000 -0.06152 -0.06113 2.84947 R20 4.01556 0.04049 0.00000 -0.23365 -0.23240 3.78317 R21 2.07855 0.00152 0.00000 0.00262 0.00262 2.08117 R22 2.14917 -0.00164 0.00000 0.03609 0.03609 2.18525 R23 2.66792 -0.00493 0.00000 -0.00826 -0.00818 2.65973 R24 2.31228 -0.00563 0.00000 -0.00078 -0.00241 2.30987 R25 2.64914 -0.00523 0.00000 -0.01157 -0.01201 2.63712 R26 2.31041 -0.00466 0.00000 -0.00214 -0.00214 2.30827 A1 2.09338 -0.01510 0.00000 0.00017 -0.00014 2.09324 A2 1.52727 0.00900 0.00000 -0.02043 -0.01994 1.50733 A3 1.77480 0.00570 0.00000 -0.01177 -0.01168 1.76312 A4 2.10340 -0.00172 0.00000 0.00028 -0.00011 2.10329 A5 1.74318 0.00620 0.00000 -0.00078 -0.00089 1.74229 A6 2.21301 -0.00649 0.00000 0.02721 0.02692 2.23994 A7 1.72294 0.00387 0.00000 -0.00690 -0.00739 1.71554 A8 1.86852 -0.01197 0.00000 0.02252 0.02279 1.89132 A9 2.04787 0.00537 0.00000 -0.01139 -0.01092 2.03695 A10 2.03272 0.01108 0.00000 -0.01873 -0.01871 2.01401 A11 1.91390 -0.01628 0.00000 0.00934 0.00905 1.92295 A12 1.88121 0.00835 0.00000 0.00289 0.00300 1.88421 A13 1.70552 -0.00534 0.00000 -0.01144 -0.01185 1.69367 A14 1.60268 0.02026 0.00000 -0.01450 -0.01480 1.58788 A15 1.81445 -0.00174 0.00000 -0.00518 -0.00421 1.81024 A16 2.02602 -0.00328 0.00000 -0.00446 -0.00468 2.02133 A17 2.13635 0.00098 0.00000 0.01989 0.01985 2.15621 A18 2.02068 -0.00336 0.00000 -0.00182 -0.00217 2.01851 A19 1.55126 0.02303 0.00000 -0.01658 -0.01645 1.53481 A20 2.13200 -0.00221 0.00000 0.00434 0.00379 2.13579 A21 1.86372 -0.00521 0.00000 0.00066 0.00085 1.86457 A22 1.83693 -0.00628 0.00000 -0.01574 -0.01548 1.82145 A23 1.87549 0.00381 0.00000 0.00277 0.00236 1.87784 A24 2.10373 -0.00373 0.00000 0.01299 0.01293 2.11667 A25 2.21016 -0.00572 0.00000 0.00229 0.00226 2.21242 A26 1.83904 0.00727 0.00000 -0.00938 -0.00965 1.82939 A27 2.20657 -0.00102 0.00000 0.00056 0.00049 2.20705 A28 2.05327 -0.00063 0.00000 0.00463 0.00432 2.05759 A29 2.06623 -0.00043 0.00000 -0.00092 -0.00082 2.06540 A30 2.14837 0.00090 0.00000 -0.00535 -0.00516 2.14322 A31 1.91883 0.00196 0.00000 0.00784 0.00721 1.92604 A32 1.95505 -0.00121 0.00000 -0.02369 -0.02156 1.93350 A33 1.85027 -0.00556 0.00000 -0.01592 -0.01713 1.83314 A34 1.93793 0.00097 0.00000 0.00622 0.00536 1.94329 A35 2.00710 0.00442 0.00000 0.04836 0.04922 2.05632 A36 1.79092 -0.00106 0.00000 -0.02631 -0.02788 1.76303 A37 2.42776 0.00283 0.00000 0.06952 0.06904 2.49680 A38 1.69066 0.00491 0.00000 0.00540 0.00562 1.69627 A39 2.04018 -0.00603 0.00000 -0.02370 -0.02351 2.01667 A40 2.10317 -0.00431 0.00000 -0.02357 -0.02460 2.07857 A41 2.11936 -0.00389 0.00000 -0.03453 -0.03594 2.08342 A42 1.49616 0.01792 0.00000 0.00104 0.00166 1.49782 A43 1.94161 -0.00148 0.00000 0.06509 0.06565 2.00726 A44 1.98642 -0.00551 0.00000 0.00634 0.00669 1.99311 A45 2.25726 0.00763 0.00000 -0.00649 -0.00740 2.24985 A46 2.01532 -0.00256 0.00000 -0.00965 -0.01002 2.00530 A47 1.93616 0.00326 0.00000 0.00583 0.00543 1.94159 A48 2.31196 0.00050 0.00000 -0.00207 -0.00191 2.31005 A49 2.03499 -0.00372 0.00000 -0.00361 -0.00345 2.03154 A50 1.87892 -0.00033 0.00000 -0.01238 -0.01239 1.86653 A51 0.93807 0.00533 0.00000 0.01796 0.02109 0.95916 D1 -1.03402 0.01219 0.00000 -0.01246 -0.01265 -1.04667 D2 3.13308 0.00254 0.00000 0.00317 0.00324 3.13631 D3 1.01745 -0.00257 0.00000 -0.01078 -0.01133 1.00612 D4 1.13293 0.01101 0.00000 -0.02569 -0.02593 1.10700 D5 -0.98316 0.00136 0.00000 -0.01005 -0.01005 -0.99320 D6 -3.09879 -0.00374 0.00000 -0.02400 -0.02461 -3.12340 D7 -2.93192 0.00697 0.00000 -0.00359 -0.00363 -2.93555 D8 1.23518 -0.00268 0.00000 0.01204 0.01226 1.24743 D9 -0.88045 -0.00778 0.00000 -0.00190 -0.00231 -0.88276 D10 -0.14279 -0.00523 0.00000 0.01011 0.00986 -0.13293 D11 1.73105 0.00191 0.00000 -0.01874 -0.01871 1.71234 D12 -2.02616 -0.01597 0.00000 0.01230 0.01240 -2.01376 D13 -1.99866 -0.00462 0.00000 0.03825 0.03774 -1.96092 D14 -0.12481 0.00252 0.00000 0.00941 0.00917 -0.11565 D15 2.40115 -0.01537 0.00000 0.04045 0.04029 2.44144 D16 1.77237 -0.00001 0.00000 -0.00469 -0.00500 1.76737 D17 -2.63697 0.00713 0.00000 -0.03354 -0.03358 -2.67055 D18 -0.11100 -0.01075 0.00000 -0.00250 -0.00246 -0.11346 D19 2.32881 -0.00227 0.00000 -0.00134 -0.00169 2.32712 D20 -0.56443 0.00063 0.00000 0.04919 0.04858 -0.51585 D21 0.17160 0.00978 0.00000 0.00284 0.00276 0.17435 D22 -2.72164 0.01268 0.00000 0.05337 0.05303 -2.66861 D23 -2.28415 0.01182 0.00000 -0.02890 -0.02943 -2.31359 D24 1.10579 0.01472 0.00000 0.02163 0.02084 1.12663 D25 -1.91838 0.00191 0.00000 0.01115 0.01113 -1.90725 D26 0.98506 0.00441 0.00000 -0.01691 -0.01679 0.96827 D27 0.07251 -0.00555 0.00000 0.02626 0.02629 0.09880 D28 2.97595 -0.00305 0.00000 -0.00180 -0.00163 2.97432 D29 2.21395 0.00054 0.00000 0.02388 0.02376 2.23771 D30 -1.16579 0.00304 0.00000 -0.00418 -0.00416 -1.16996 D31 -0.35675 0.00065 0.00000 0.01964 0.02073 -0.33601 D32 1.92165 -0.00408 0.00000 -0.03402 -0.03305 1.88859 D33 -1.91132 -0.02265 0.00000 0.01787 0.01843 -1.89289 D34 1.58855 -0.00262 0.00000 0.01070 0.01120 1.59975 D35 -2.41624 -0.00734 0.00000 -0.04296 -0.04259 -2.45883 D36 0.03398 -0.02592 0.00000 0.00892 0.00889 0.04287 D37 -2.46576 0.00611 0.00000 -0.00454 -0.00416 -2.46992 D38 -0.18737 0.00138 0.00000 -0.05820 -0.05795 -0.24531 D39 2.26285 -0.01719 0.00000 -0.00631 -0.00646 2.25639 D40 1.19630 0.00328 0.00000 -0.00014 -0.00027 1.19603 D41 -0.95256 -0.00064 0.00000 0.00293 0.00281 -0.94975 D42 3.06824 0.00554 0.00000 -0.00459 -0.00451 3.06373 D43 -3.05130 0.00279 0.00000 -0.00828 -0.00842 -3.05972 D44 1.08302 -0.00112 0.00000 -0.00522 -0.00534 1.07768 D45 -1.17936 0.00506 0.00000 -0.01273 -0.01266 -1.19203 D46 -1.00672 0.00500 0.00000 -0.01531 -0.01560 -1.02232 D47 3.12760 0.00108 0.00000 -0.01225 -0.01251 3.11509 D48 0.86522 0.00726 0.00000 -0.01976 -0.01984 0.84538 D49 -1.49127 0.01626 0.00000 -0.04980 -0.05037 -1.54164 D50 1.46906 0.01545 0.00000 -0.05994 -0.06044 1.40862 D51 3.11877 -0.00330 0.00000 -0.02681 -0.02696 3.09181 D52 -0.20408 -0.00410 0.00000 -0.03694 -0.03703 -0.24111 D53 0.46326 0.01053 0.00000 -0.05673 -0.05664 0.40663 D54 -2.85959 0.00972 0.00000 -0.06686 -0.06671 -2.92629 D55 -2.21729 -0.01419 0.00000 0.09308 0.09297 -2.12431 D56 -0.05383 -0.01236 0.00000 0.09003 0.08984 0.03602 D57 1.88639 -0.01720 0.00000 0.03946 0.03929 1.92568 D58 2.16755 -0.00652 0.00000 0.10209 0.10195 2.26951 D59 -1.95217 -0.00469 0.00000 0.09904 0.09882 -1.85335 D60 -0.01195 -0.00953 0.00000 0.04847 0.04827 0.03632 D61 -0.48932 0.00725 0.00000 0.07296 0.07298 -0.41635 D62 1.67414 0.00908 0.00000 0.06991 0.06984 1.74398 D63 -2.66883 0.00424 0.00000 0.01933 0.01929 -2.64953 D64 0.02490 0.00892 0.00000 0.00250 0.00250 0.02740 D65 -3.13037 0.01242 0.00000 0.01737 0.01736 -3.11301 D66 -1.61943 -0.01584 0.00000 0.01957 0.01951 -1.59992 D67 1.50849 -0.01234 0.00000 0.03444 0.03436 1.54286 D68 2.56289 -0.00795 0.00000 0.02935 0.02938 2.59227 D69 -0.59238 -0.00445 0.00000 0.04422 0.04424 -0.54814 D70 0.10585 0.00074 0.00000 0.03425 0.03405 0.13990 D71 -2.84530 0.00175 0.00000 0.04434 0.04406 -2.80124 D72 3.00993 0.00239 0.00000 0.00658 0.00657 3.01650 D73 0.05879 0.00340 0.00000 0.01667 0.01657 0.07536 D74 1.74818 -0.01005 0.00000 0.06448 0.06576 1.81394 D75 -2.38227 -0.00767 0.00000 0.06204 0.06343 -2.31884 D76 -0.22910 -0.00255 0.00000 0.10690 0.10777 -0.12133 D77 -0.82117 -0.00382 0.00000 -0.01325 -0.01290 -0.83407 D78 -3.04494 0.00235 0.00000 0.03488 0.03385 -3.01109 D79 1.27746 -0.00653 0.00000 -0.03698 -0.03761 1.23986 D80 -2.94504 -0.00503 0.00000 -0.04188 -0.04086 -2.98591 D81 1.11437 0.00114 0.00000 0.00626 0.00588 1.12026 D82 -0.84641 -0.00774 0.00000 -0.06561 -0.06557 -0.91198 D83 1.23197 -0.00788 0.00000 -0.05770 -0.05459 1.17738 D84 -0.99180 -0.00171 0.00000 -0.00957 -0.00784 -0.99964 D85 -2.95258 -0.01059 0.00000 -0.08143 -0.07930 -3.03188 D86 -1.79925 0.01675 0.00000 -0.13237 -0.13370 -1.93294 D87 -0.16779 -0.00425 0.00000 -0.00035 -0.00030 -0.16809 D88 2.76161 -0.00511 0.00000 -0.04343 -0.04327 2.71834 D89 1.55556 -0.00198 0.00000 -0.05998 -0.06090 1.49466 D90 -1.33429 0.00127 0.00000 -0.01063 -0.01229 -1.34658 D91 0.08257 -0.00271 0.00000 -0.00163 -0.00172 0.08085 D92 -3.04774 -0.00563 0.00000 -0.01389 -0.01398 -3.06172 Item Value Threshold Converged? Maximum Force 0.040491 0.000450 NO RMS Force 0.008756 0.000300 NO Maximum Displacement 0.152599 0.001800 NO RMS Displacement 0.029023 0.001200 NO Predicted change in Energy= 1.561718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162205 -0.429171 0.724365 2 6 0 0.480579 0.025249 2.371847 3 6 0 0.986347 1.590438 0.590706 4 6 0 0.221989 0.423456 -0.522819 5 1 0 0.299872 -1.411383 0.892208 6 1 0 1.025739 0.133407 -1.205386 7 6 0 1.905008 -0.089736 2.080945 8 1 0 2.584088 -0.856011 2.446751 9 6 0 2.107478 0.721501 1.023125 10 1 0 2.980269 0.635548 0.368756 11 1 0 1.205996 2.279913 -0.252227 12 1 0 0.086266 -0.700041 3.113179 13 6 0 -0.173147 2.020763 1.524843 14 1 0 -0.321860 3.117326 1.474390 15 1 0 -1.116154 1.468517 1.269398 16 6 0 0.160190 1.416802 2.865662 17 1 0 -0.577141 1.473107 3.681780 18 1 0 1.005540 2.204292 2.915397 19 6 0 -1.611954 -0.041946 0.863945 20 6 0 -1.030498 1.037809 -1.025318 21 8 0 -2.119218 0.695584 -0.222195 22 8 0 -2.308503 -0.023988 1.868228 23 8 0 -1.266686 1.760810 -1.981091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.825889 0.000000 3 C 2.327199 2.424476 0.000000 4 C 1.558860 2.933348 1.784945 0.000000 5 H 1.098375 2.070242 3.094040 2.318405 0.000000 6 H 2.334875 3.620151 2.313102 1.093637 2.704285 7 C 2.495775 1.458370 2.426466 3.142531 2.395059 8 H 3.269699 2.281880 3.461617 4.004359 2.818277 9 C 2.562180 2.224999 1.482893 2.456388 2.798888 10 H 3.336949 3.260872 2.221892 2.906544 3.412984 11 H 3.188234 3.534898 1.110926 2.118472 3.969440 12 H 2.416928 1.109550 3.524104 3.808037 2.341869 13 C 2.577414 2.264255 1.549909 2.626869 3.521875 14 H 3.628452 3.318174 2.196290 3.397286 4.608112 15 H 2.192784 2.418259 2.212690 2.468769 3.231289 16 C 2.845472 1.510934 2.426543 3.531623 3.451473 17 H 3.540783 2.220583 3.465978 4.406703 4.107451 18 H 3.619306 2.306352 2.404449 3.950526 4.202900 19 C 1.507049 2.580112 3.080666 2.345860 2.351858 20 C 2.442816 3.853487 2.642838 1.482787 3.383095 21 O 2.447641 3.733276 3.332582 2.376063 3.396057 22 O 2.465601 2.834614 3.885160 3.510085 3.111447 23 O 3.651764 5.001318 3.423349 2.476131 4.557714 6 7 8 9 10 6 H 0.000000 7 C 3.409234 0.000000 8 H 4.092127 1.087263 0.000000 9 C 2.546031 1.348363 2.177709 0.000000 10 H 2.559347 2.147979 2.588392 1.094235 0.000000 11 H 2.355524 3.398167 4.360921 2.206317 2.497518 12 H 4.497472 2.178486 2.589897 3.236419 4.206057 13 C 3.528965 3.013667 4.089999 2.672275 3.633097 14 H 4.230957 3.951215 5.017711 3.441700 4.276179 15 H 3.534796 3.494879 4.525636 3.318206 4.276176 16 C 4.355423 2.435124 3.349096 2.769534 3.846784 17 H 5.314924 3.341589 4.116243 3.852342 4.932829 18 H 4.611923 2.601523 3.475183 2.644548 3.584117 19 C 3.357127 3.721880 4.557932 3.800311 4.668268 20 C 2.253547 4.420115 5.357895 3.760726 4.265150 21 O 3.342673 4.702720 5.625994 4.406410 5.133965 22 O 4.537515 4.219389 4.996438 4.557504 5.536652 23 O 2.916397 5.475792 6.425107 4.635780 4.982431 11 12 13 14 15 11 H 0.000000 12 H 4.632480 0.000000 13 C 2.264325 3.161152 0.000000 14 H 2.452919 4.174265 1.107750 0.000000 15 H 2.892419 3.089982 1.122270 1.841601 0.000000 16 C 3.399985 2.132546 1.507873 2.249398 2.044453 17 H 4.393964 2.342219 2.261751 2.764271 2.471871 18 H 3.174861 3.052758 1.832110 2.161509 2.784289 19 C 3.818077 2.894148 2.600331 3.466697 1.640643 20 C 2.672526 4.625412 2.864362 3.327927 2.336358 21 O 3.683483 4.235168 2.931797 3.460308 1.956633 22 O 4.707015 2.782421 2.976351 3.737608 2.001965 23 O 3.061470 5.817031 3.681708 3.830559 3.267074 16 17 18 19 20 16 C 0.000000 17 H 1.101307 0.000000 18 H 1.156387 1.904430 0.000000 19 C 3.045540 3.362502 4.013143 0.000000 20 C 4.086698 4.748873 4.586433 2.252394 0.000000 21 O 3.905217 4.268907 4.678119 1.407469 1.395506 22 O 3.027408 2.920254 4.128520 1.222328 3.336663 23 O 5.064122 5.711948 5.416205 3.385760 1.221482 21 22 23 21 O 0.000000 22 O 2.218892 0.000000 23 O 2.226035 4.368998 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132063 0.208364 -1.128398 2 6 0 -1.710188 0.654513 -0.325688 3 6 0 -0.552467 -1.243765 0.640906 4 6 0 0.627941 -1.079415 -0.687873 5 1 0 -0.687890 0.231367 -2.075476 6 1 0 0.550706 -2.021789 -1.237425 7 6 0 -2.468274 -0.542090 -0.672514 8 1 0 -3.287345 -0.609949 -1.384313 9 6 0 -1.729803 -1.566890 -0.200785 10 1 0 -1.848421 -2.595337 -0.555155 11 1 0 0.002237 -2.114330 1.051486 12 1 0 -2.077905 1.598531 -0.778144 13 6 0 -0.402637 0.080837 1.431599 14 1 0 -0.128604 -0.127797 2.484447 15 1 0 0.347833 0.755209 0.940166 16 6 0 -1.681569 0.836891 1.173925 17 1 0 -1.775761 1.875487 1.527933 18 1 0 -2.186740 0.043435 1.846578 19 6 0 0.787666 1.257423 -0.558513 20 6 0 1.912762 -0.637723 -0.093905 21 8 0 2.014030 0.754079 -0.085601 22 8 0 0.523833 2.394415 -0.195569 23 8 0 2.860099 -1.253954 0.369592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4208850 0.8857482 0.7028091 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 480.4462919951 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010931 -0.001011 -0.003021 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.483785134925E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011377957 0.001871024 0.019179685 2 6 -0.011735466 -0.035951444 0.037094353 3 6 -0.025153360 -0.008444713 -0.079289303 4 6 0.025730269 0.016768449 0.090917624 5 1 -0.017262942 -0.013857122 -0.021652710 6 1 -0.005767832 -0.008000007 -0.005531256 7 6 0.004526088 0.001849771 -0.025754295 8 1 0.000607663 0.000878349 0.006341809 9 6 0.024916595 0.019888489 -0.005108793 10 1 0.005394677 0.009230352 0.001596143 11 1 0.010255264 0.017607680 0.014388205 12 1 -0.005729774 -0.008554490 -0.008150388 13 6 0.011533025 0.015703047 -0.022232088 14 1 -0.000742884 0.002999705 0.002759596 15 1 0.006350070 0.056579762 0.002981820 16 6 0.013657623 0.033267129 -0.031682123 17 1 -0.001697547 0.000350345 0.000088305 18 1 0.007627998 -0.027362178 0.039262018 19 6 -0.004757747 -0.034342649 0.008493922 20 6 0.003812951 -0.006056527 -0.018932655 21 8 -0.003116200 -0.011999701 -0.011167377 22 8 -0.025899805 -0.023127780 0.006188710 23 8 -0.001170710 0.000702511 0.000208798 ------------------------------------------------------------------- Cartesian Forces: Max 0.090917624 RMS 0.022610256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053037805 RMS 0.009890278 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 --- -0.05525 -0.00520 0.00854 0.00944 0.01089 Eigenvalues --- 0.01178 0.01748 0.01923 0.02222 0.02487 Eigenvalues --- 0.02751 0.02960 0.03125 0.03275 0.03795 Eigenvalues --- 0.04003 0.04302 0.04943 0.05326 0.06172 Eigenvalues --- 0.06368 0.06685 0.06724 0.07180 0.07640 Eigenvalues --- 0.07751 0.08651 0.08835 0.10013 0.11000 Eigenvalues --- 0.11382 0.12870 0.13940 0.14982 0.15458 Eigenvalues --- 0.15697 0.15991 0.18364 0.20057 0.21121 Eigenvalues --- 0.22018 0.24986 0.25693 0.30776 0.31172 Eigenvalues --- 0.32952 0.33890 0.34186 0.34204 0.34293 Eigenvalues --- 0.34341 0.34394 0.34978 0.35680 0.35810 Eigenvalues --- 0.35931 0.37033 0.38809 0.40088 0.62995 Eigenvalues --- 0.68847 0.87542 1.085211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D36 D33 D39 D24 A42 1 0.26215 0.23418 0.23372 -0.22014 -0.20612 R8 R1 A14 D85 R20 1 0.20412 0.20065 -0.18553 0.18104 -0.17066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.14314 0.20065 -0.09554 -0.05525 2 R2 -0.10020 0.05372 0.03730 -0.00520 3 R3 0.00888 -0.00931 -0.00211 0.00854 4 R4 -0.00862 0.01217 0.01021 0.00944 5 R5 0.08757 -0.04159 0.00246 0.01089 6 R6 0.01030 0.00186 0.00700 0.01178 7 R7 0.01879 -0.06447 0.00434 0.01748 8 R8 -0.12365 0.20412 0.00729 0.01923 9 R9 0.02054 -0.02024 -0.00629 0.02222 10 R10 0.01050 -0.00501 -0.00401 0.02487 11 R11 0.00031 0.00038 0.00335 0.02751 12 R12 0.00817 -0.00771 0.00539 0.02960 13 R13 -0.00398 -0.00337 0.00885 0.03125 14 R14 0.00468 0.00208 -0.00081 0.03275 15 R15 -0.06146 0.04657 0.01108 0.03795 16 R16 0.00573 0.00106 -0.00911 0.04003 17 R17 0.01012 0.00033 -0.00071 0.04302 18 R18 0.00581 -0.01309 0.01715 0.04943 19 R19 0.00489 0.01674 -0.00949 0.05326 20 R20 0.55924 -0.17066 -0.00757 0.06172 21 R21 0.00916 -0.00658 0.00949 0.06368 22 R22 0.01755 0.05782 0.00276 0.06685 23 R23 -0.01691 0.00675 -0.00740 0.06724 24 R24 0.00506 0.00174 -0.00661 0.07180 25 R25 -0.01361 0.00919 -0.00045 0.07640 26 R26 -0.00903 0.00406 0.00005 0.07751 27 A1 -0.08940 0.08237 -0.00531 0.08651 28 A2 0.07130 -0.06844 -0.00222 0.08835 29 A3 0.02169 -0.04940 0.00500 0.10013 30 A4 -0.01349 0.02538 0.00040 0.11000 31 A5 0.06042 -0.02881 0.00396 0.11382 32 A6 -0.07011 0.04108 -0.00149 0.12870 33 A7 0.03834 -0.03042 0.01615 0.13940 34 A8 -0.08274 0.04785 0.00233 0.14982 35 A9 0.00613 -0.01504 0.01812 0.15458 36 A10 0.06625 -0.04584 0.01612 0.15697 37 A11 -0.07416 0.11075 0.00910 0.15991 38 A12 0.04663 -0.06527 0.01485 0.18364 39 A13 -0.01373 0.04262 0.01910 0.20057 40 A14 0.12691 -0.18553 0.00257 0.21121 41 A15 -0.02378 -0.00467 -0.00113 0.22018 42 A16 -0.01579 0.02472 0.00112 0.24986 43 A17 -0.00628 0.01490 0.01199 0.25693 44 A18 -0.01300 0.01932 -0.00846 0.30776 45 A19 0.15755 -0.14644 -0.00975 0.31172 46 A20 -0.01970 0.02659 0.00100 0.32952 47 A21 -0.03003 0.02147 -0.00424 0.33890 48 A22 -0.02943 0.02680 -0.00125 0.34186 49 A23 0.01663 -0.05899 -0.00225 0.34204 50 A24 -0.02623 0.04698 0.00095 0.34293 51 A25 -0.05310 0.03927 -0.00094 0.34341 52 A26 0.05050 -0.03892 -0.00169 0.34394 53 A27 0.00643 -0.00133 0.00604 0.34978 54 A28 -0.00596 -0.00548 -0.00235 0.35680 55 A29 -0.00614 0.01519 0.00052 0.35810 56 A30 0.00841 -0.00493 0.00613 0.35931 57 A31 -0.00543 -0.03498 -0.01039 0.37033 58 A32 0.00074 0.04562 0.04023 0.38809 59 A33 -0.00755 0.02876 0.00914 0.40088 60 A34 0.00157 -0.00629 0.00828 0.62995 61 A35 0.01069 -0.05070 0.01941 0.68847 62 A36 -0.00001 0.02916 0.00112 0.87542 63 A37 -0.08527 -0.02994 0.02176 1.08521 64 A38 0.06009 -0.05481 0.000001000.00000 65 A39 0.00131 0.04062 0.000001000.00000 66 A40 0.08323 0.11014 0.000001000.00000 67 A41 0.05301 0.06499 0.000001000.00000 68 A42 -0.17600 -0.20612 0.000001000.00000 69 A43 -0.04119 -0.02217 0.000001000.00000 70 A44 -0.05705 0.02748 0.000001000.00000 71 A45 0.07377 -0.02073 0.000001000.00000 72 A46 -0.01366 0.01120 0.000001000.00000 73 A47 0.00729 -0.00706 0.000001000.00000 74 A48 0.01475 -0.00586 0.000001000.00000 75 A49 -0.02205 0.01297 0.000001000.00000 76 A50 0.01222 0.00135 0.000001000.00000 77 A51 -0.01566 -0.04818 0.000001000.00000 78 D1 0.07263 -0.06324 0.000001000.00000 79 D2 0.01082 -0.01523 0.000001000.00000 80 D3 0.01107 0.04346 0.000001000.00000 81 D4 0.07559 -0.05228 0.000001000.00000 82 D5 0.01378 -0.00428 0.000001000.00000 83 D6 0.01403 0.05441 0.000001000.00000 84 D7 0.01969 -0.02749 0.000001000.00000 85 D8 -0.04212 0.02052 0.000001000.00000 86 D9 -0.04187 0.07920 0.000001000.00000 87 D10 -0.02022 0.03209 0.000001000.00000 88 D11 0.04407 -0.02716 0.000001000.00000 89 D12 -0.08408 0.13739 0.000001000.00000 90 D13 -0.04064 0.04497 0.000001000.00000 91 D14 0.02366 -0.01428 0.000001000.00000 92 D15 -0.10449 0.15027 0.000001000.00000 93 D16 0.01250 -0.01586 0.000001000.00000 94 D17 0.07679 -0.07512 0.000001000.00000 95 D18 -0.05136 0.08943 0.000001000.00000 96 D19 -0.02433 -0.02359 0.000001000.00000 97 D20 -0.03127 -0.10169 0.000001000.00000 98 D21 0.04332 -0.08537 0.000001000.00000 99 D22 0.03637 -0.16347 0.000001000.00000 100 D23 0.06816 -0.14203 0.000001000.00000 101 D24 0.06122 -0.22014 0.000001000.00000 102 D25 0.01038 -0.00267 0.000001000.00000 103 D26 0.02929 -0.00914 0.000001000.00000 104 D27 -0.03855 0.01788 0.000001000.00000 105 D28 -0.01964 0.01141 0.000001000.00000 106 D29 0.01331 -0.01452 0.000001000.00000 107 D30 0.03222 -0.02099 0.000001000.00000 108 D31 -0.06575 -0.02032 0.000001000.00000 109 D32 0.04194 0.04243 0.000001000.00000 110 D33 0.09355 0.23418 0.000001000.00000 111 D34 -0.06409 0.00765 0.000001000.00000 112 D35 0.04361 0.07039 0.000001000.00000 113 D36 0.09521 0.26215 0.000001000.00000 114 D37 0.00194 -0.02078 0.000001000.00000 115 D38 0.10964 0.04196 0.000001000.00000 116 D39 0.16124 0.23372 0.000001000.00000 117 D40 0.00424 0.00202 0.000001000.00000 118 D41 -0.01606 0.01234 0.000001000.00000 119 D42 0.02418 -0.02587 0.000001000.00000 120 D43 0.00571 0.00332 0.000001000.00000 121 D44 -0.01459 0.01364 0.000001000.00000 122 D45 0.02565 -0.02457 0.000001000.00000 123 D46 0.02460 -0.02957 0.000001000.00000 124 D47 0.00430 -0.01925 0.000001000.00000 125 D48 0.04454 -0.05746 0.000001000.00000 126 D49 0.13910 -0.09342 0.000001000.00000 127 D50 0.11956 -0.06738 0.000001000.00000 128 D51 0.00600 0.08976 0.000001000.00000 129 D52 -0.01354 0.11579 0.000001000.00000 130 D53 0.09612 -0.06093 0.000001000.00000 131 D54 0.07658 -0.03489 0.000001000.00000 132 D55 -0.15939 0.05827 0.000001000.00000 133 D56 -0.16070 0.05751 0.000001000.00000 134 D57 -0.16409 0.12356 0.000001000.00000 135 D58 -0.12017 -0.00019 0.000001000.00000 136 D59 -0.12147 -0.00095 0.000001000.00000 137 D60 -0.12486 0.06509 0.000001000.00000 138 D61 -0.02952 -0.15194 0.000001000.00000 139 D62 -0.03082 -0.15270 0.000001000.00000 140 D63 -0.03421 -0.08665 0.000001000.00000 141 D64 0.04305 -0.07126 0.000001000.00000 142 D65 0.04934 -0.13694 0.000001000.00000 143 D66 -0.12508 0.10114 0.000001000.00000 144 D67 -0.11879 0.03547 0.000001000.00000 145 D68 -0.08071 0.08292 0.000001000.00000 146 D69 -0.07441 0.01725 0.000001000.00000 147 D70 -0.00578 -0.02315 0.000001000.00000 148 D71 0.01649 -0.05277 0.000001000.00000 149 D72 0.00099 -0.02137 0.000001000.00000 150 D73 0.02326 -0.05099 0.000001000.00000 151 D74 -0.09437 -0.03829 0.000001000.00000 152 D75 -0.09971 -0.05513 0.000001000.00000 153 D76 -0.08612 -0.10081 0.000001000.00000 154 D77 0.03527 0.01973 0.000001000.00000 155 D78 -0.04162 -0.02486 0.000001000.00000 156 D79 0.10007 0.11014 0.000001000.00000 157 D80 0.04136 0.07630 0.000001000.00000 158 D81 -0.03554 0.03171 0.000001000.00000 159 D82 0.10615 0.16670 0.000001000.00000 160 D83 0.03350 0.09064 0.000001000.00000 161 D84 -0.04340 0.04605 0.000001000.00000 162 D85 0.09829 0.18104 0.000001000.00000 163 D86 0.19929 0.00935 0.000001000.00000 164 D87 -0.01453 0.04388 0.000001000.00000 165 D88 0.00854 0.10434 0.000001000.00000 166 D89 0.05370 0.09038 0.000001000.00000 167 D90 0.05269 0.00958 0.000001000.00000 168 D91 -0.01401 0.01760 0.000001000.00000 169 D92 -0.01918 0.07176 0.000001000.00000 RFO step: Lambda0=7.182673833D-02 Lambda=-5.51239434D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.04061323 RMS(Int)= 0.00380619 Iteration 2 RMS(Cart)= 0.00273333 RMS(Int)= 0.00139984 Iteration 3 RMS(Cart)= 0.00002780 RMS(Int)= 0.00139961 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00139961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45043 -0.00722 0.00000 0.03018 0.03130 3.48173 R2 2.94582 0.00397 0.00000 0.00552 0.00592 2.95174 R3 2.07563 0.00182 0.00000 0.00018 0.00018 2.07580 R4 2.84791 0.00512 0.00000 -0.00139 -0.00386 2.84405 R5 2.75592 0.02159 0.00000 -0.00316 -0.00358 2.75234 R6 2.09675 0.00218 0.00000 0.00544 0.00544 2.10218 R7 2.85525 0.01491 0.00000 -0.02205 -0.02102 2.83423 R8 3.37306 -0.01152 0.00000 0.05226 0.05175 3.42480 R9 2.80226 0.00919 0.00000 -0.00334 -0.00363 2.79863 R10 2.09935 0.00204 0.00000 0.00063 0.00063 2.09998 R11 2.92890 0.00844 0.00000 -0.00360 -0.00207 2.92683 R12 2.06667 0.00133 0.00000 -0.00150 -0.00150 2.06517 R13 2.80206 0.00283 0.00000 -0.00031 -0.00044 2.80162 R14 2.05463 0.00189 0.00000 0.00176 0.00176 2.05639 R15 2.54804 0.02053 0.00000 0.01453 0.01349 2.56153 R16 2.06780 0.00262 0.00000 0.00118 0.00118 2.06898 R17 2.09334 0.00294 0.00000 0.00738 0.00738 2.10072 R18 2.12078 0.00817 0.00000 -0.00501 -0.00301 2.11777 R19 2.84947 0.03014 0.00000 0.06022 0.06002 2.90949 R20 3.78317 0.05304 0.00000 0.15219 0.15415 3.93732 R21 2.08117 0.00122 0.00000 -0.00354 -0.00354 2.07762 R22 2.18525 -0.01137 0.00000 -0.00361 -0.00361 2.18165 R23 2.65973 0.00302 0.00000 -0.00215 -0.00250 2.65723 R24 2.30987 0.00172 0.00000 -0.00751 -0.01064 2.29923 R25 2.63712 0.00195 0.00000 0.00302 0.00227 2.63940 R26 2.30827 0.00048 0.00000 -0.00084 -0.00084 2.30742 A1 2.09324 -0.01346 0.00000 0.01173 0.01126 2.10450 A2 1.50733 0.00718 0.00000 -0.01676 -0.01665 1.49068 A3 1.76312 0.00575 0.00000 -0.01285 -0.01229 1.75083 A4 2.10329 -0.00026 0.00000 0.01828 0.01837 2.12166 A5 1.74229 0.00498 0.00000 -0.00064 -0.00076 1.74153 A6 2.23994 -0.00657 0.00000 -0.00538 -0.00582 2.23412 A7 1.71554 0.00263 0.00000 -0.00047 -0.00166 1.71388 A8 1.89132 -0.01263 0.00000 -0.02534 -0.02461 1.86670 A9 2.03695 0.00704 0.00000 0.01438 0.01472 2.05167 A10 2.01401 0.01211 0.00000 0.01435 0.01423 2.02824 A11 1.92295 -0.01684 0.00000 0.02386 0.02328 1.94623 A12 1.88421 0.00792 0.00000 -0.02332 -0.02316 1.86105 A13 1.69367 -0.00636 0.00000 0.02023 0.01914 1.71281 A14 1.58788 0.02200 0.00000 -0.06876 -0.06919 1.51869 A15 1.81024 -0.00160 0.00000 -0.00615 -0.00444 1.80579 A16 2.02133 -0.00367 0.00000 0.01568 0.01525 2.03659 A17 2.15621 -0.00016 0.00000 0.00160 0.00193 2.15814 A18 2.01851 -0.00165 0.00000 0.00493 0.00348 2.02199 A19 1.53481 0.02478 0.00000 -0.02310 -0.02277 1.51205 A20 2.13579 -0.00088 0.00000 0.01311 0.01268 2.14847 A21 1.86457 -0.00490 0.00000 0.00335 0.00289 1.86747 A22 1.82145 -0.00649 0.00000 0.00850 0.00856 1.83001 A23 1.87784 0.00342 0.00000 -0.04015 -0.04036 1.83749 A24 2.11667 -0.00516 0.00000 0.01396 0.01340 2.13007 A25 2.21242 -0.00658 0.00000 0.01053 0.01038 2.22280 A26 1.82939 0.00770 0.00000 0.00142 0.00134 1.83073 A27 2.20705 -0.00055 0.00000 -0.00574 -0.00578 2.20127 A28 2.05759 -0.00300 0.00000 -0.01054 -0.01042 2.04717 A29 2.06540 -0.00071 0.00000 0.01240 0.01214 2.07754 A30 2.14322 0.00333 0.00000 0.00393 0.00360 2.14681 A31 1.92604 -0.00015 0.00000 -0.03077 -0.03315 1.89290 A32 1.93350 0.00038 0.00000 0.05817 0.06179 1.99529 A33 1.83314 -0.00186 0.00000 0.01032 0.00837 1.84151 A34 1.94329 0.00176 0.00000 -0.00838 -0.00829 1.93500 A35 2.05632 0.00405 0.00000 -0.05907 -0.05778 1.99854 A36 1.76303 -0.00463 0.00000 0.04229 0.03732 1.80035 A37 2.49680 0.00617 0.00000 -0.06938 -0.07032 2.42648 A38 1.69627 0.00257 0.00000 -0.03263 -0.03111 1.66517 A39 2.01667 -0.00569 0.00000 0.02161 0.02202 2.03869 A40 2.07857 -0.00233 0.00000 0.09392 0.08850 2.16706 A41 2.08342 -0.00166 0.00000 0.05630 0.05463 2.13805 A42 1.49782 0.02073 0.00000 -0.08501 -0.07862 1.41920 A43 2.00726 -0.00478 0.00000 -0.06868 -0.06847 1.93879 A44 1.99311 -0.00677 0.00000 0.00401 0.00417 1.99728 A45 2.24985 0.00735 0.00000 0.00585 0.00308 2.25293 A46 2.00530 -0.00126 0.00000 0.01306 0.01199 2.01729 A47 1.94159 0.00197 0.00000 -0.00316 -0.00355 1.93804 A48 2.31005 0.00040 0.00000 0.00056 -0.00016 2.30989 A49 2.03154 -0.00237 0.00000 0.00266 0.00195 2.03350 A50 1.86653 0.00298 0.00000 0.00338 0.00342 1.86995 A51 0.95916 0.00512 0.00000 -0.04307 -0.03757 0.92159 D1 -1.04667 0.01145 0.00000 0.00231 0.00219 -1.04448 D2 3.13631 0.00130 0.00000 -0.00427 -0.00407 3.13225 D3 1.00612 -0.00403 0.00000 0.03675 0.03575 1.04187 D4 1.10700 0.01170 0.00000 0.01682 0.01671 1.12371 D5 -0.99320 0.00156 0.00000 0.01025 0.01045 -0.98275 D6 -3.12340 -0.00378 0.00000 0.05126 0.05027 -3.07313 D7 -2.93555 0.00684 0.00000 0.00707 0.00704 -2.92851 D8 1.24743 -0.00331 0.00000 0.00050 0.00078 1.24822 D9 -0.88276 -0.00864 0.00000 0.04151 0.04060 -0.84216 D10 -0.13293 -0.00586 0.00000 -0.00548 -0.00564 -0.13857 D11 1.71234 0.00235 0.00000 -0.00848 -0.00864 1.70370 D12 -2.01376 -0.01673 0.00000 0.04340 0.04336 -1.97040 D13 -1.96092 -0.00535 0.00000 -0.00496 -0.00515 -1.96607 D14 -0.11565 0.00286 0.00000 -0.00796 -0.00815 -0.12379 D15 2.44144 -0.01623 0.00000 0.04392 0.04385 2.48529 D16 1.76737 -0.00067 0.00000 -0.01706 -0.01686 1.75050 D17 -2.67055 0.00754 0.00000 -0.02006 -0.01986 -2.69041 D18 -0.11346 -0.01154 0.00000 0.03182 0.03214 -0.08133 D19 2.32712 -0.00050 0.00000 -0.03017 -0.03084 2.29628 D20 -0.51585 0.00291 0.00000 -0.12805 -0.12945 -0.64529 D21 0.17435 0.01028 0.00000 -0.03822 -0.03855 0.13581 D22 -2.66861 0.01369 0.00000 -0.13610 -0.13716 -2.80577 D23 -2.31359 0.01182 0.00000 -0.06367 -0.06353 -2.37712 D24 1.12663 0.01523 0.00000 -0.16154 -0.16214 0.96449 D25 -1.90725 0.00156 0.00000 -0.00196 -0.00186 -1.90911 D26 0.96827 0.00412 0.00000 0.02024 0.02060 0.98887 D27 0.09880 -0.00705 0.00000 -0.02643 -0.02636 0.07244 D28 2.97432 -0.00449 0.00000 -0.00424 -0.00390 2.97042 D29 2.23771 -0.00100 0.00000 -0.02782 -0.02773 2.20998 D30 -1.16996 0.00156 0.00000 -0.00563 -0.00527 -1.17523 D31 -0.33601 0.00140 0.00000 -0.02299 -0.02114 -0.35715 D32 1.88859 -0.00183 0.00000 0.03461 0.03599 1.92458 D33 -1.89289 -0.02360 0.00000 0.08180 0.08432 -1.80857 D34 1.59975 -0.00260 0.00000 0.00104 0.00207 1.60182 D35 -2.45883 -0.00582 0.00000 0.05863 0.05920 -2.39963 D36 0.04287 -0.02760 0.00000 0.10583 0.10753 0.15040 D37 -2.46992 0.00682 0.00000 0.01904 0.01941 -2.45051 D38 -0.24531 0.00359 0.00000 0.07664 0.07654 -0.16877 D39 2.25639 -0.01819 0.00000 0.12383 0.12487 2.38126 D40 1.19603 0.00468 0.00000 0.01337 0.01350 1.20953 D41 -0.94975 -0.00058 0.00000 0.00521 0.00572 -0.94403 D42 3.06373 0.00768 0.00000 0.00710 0.00822 3.07194 D43 -3.05972 0.00368 0.00000 0.02079 0.02011 -3.03961 D44 1.07768 -0.00159 0.00000 0.01263 0.01233 1.09002 D45 -1.19203 0.00668 0.00000 0.01452 0.01483 -1.17720 D46 -1.02232 0.00794 0.00000 0.00565 0.00519 -1.01713 D47 3.11509 0.00267 0.00000 -0.00251 -0.00258 3.11251 D48 0.84538 0.01093 0.00000 -0.00062 -0.00008 0.84529 D49 -1.54164 0.01843 0.00000 0.01894 0.01792 -1.52372 D50 1.40862 0.01672 0.00000 0.05159 0.05073 1.45936 D51 3.09181 -0.00253 0.00000 0.08358 0.08388 -3.10750 D52 -0.24111 -0.00424 0.00000 0.11623 0.11669 -0.12442 D53 0.40663 0.01150 0.00000 0.02722 0.02781 0.43444 D54 -2.92629 0.00979 0.00000 0.05987 0.06062 -2.86567 D55 -2.12431 -0.01681 0.00000 -0.07134 -0.07092 -2.19524 D56 0.03602 -0.01440 0.00000 -0.06301 -0.06254 -0.02652 D57 1.92568 -0.02046 0.00000 0.01419 0.01334 1.93902 D58 2.26951 -0.00728 0.00000 -0.09342 -0.09314 2.17637 D59 -1.85335 -0.00488 0.00000 -0.08509 -0.08475 -1.93810 D60 0.03632 -0.01094 0.00000 -0.00789 -0.00887 0.02744 D61 -0.41635 0.00720 0.00000 -0.15225 -0.15157 -0.56792 D62 1.74398 0.00961 0.00000 -0.14391 -0.14319 1.60080 D63 -2.64953 0.00355 0.00000 -0.06671 -0.06731 -2.71684 D64 0.02740 0.00957 0.00000 -0.01812 -0.01834 0.00906 D65 -3.11301 0.01280 0.00000 -0.08707 -0.08702 3.08316 D66 -1.59992 -0.01707 0.00000 0.01899 0.01831 -1.58161 D67 1.54286 -0.01384 0.00000 -0.04996 -0.05037 1.49249 D68 2.59227 -0.00752 0.00000 0.03277 0.03274 2.62501 D69 -0.54814 -0.00429 0.00000 -0.03617 -0.03594 -0.58408 D70 0.13990 -0.00088 0.00000 -0.03827 -0.03805 0.10185 D71 -2.80124 0.00142 0.00000 -0.07336 -0.07318 -2.87442 D72 3.01650 0.00044 0.00000 -0.01288 -0.01272 3.00379 D73 0.07536 0.00275 0.00000 -0.04797 -0.04784 0.02752 D74 1.81394 -0.00787 0.00000 -0.14038 -0.13618 1.67776 D75 -2.31884 -0.00655 0.00000 -0.14430 -0.14051 -2.45935 D76 -0.12133 -0.00368 0.00000 -0.19287 -0.19086 -0.31219 D77 -0.83407 -0.00562 0.00000 0.00633 0.00650 -0.82757 D78 -3.01109 0.00053 0.00000 -0.02652 -0.02760 -3.03869 D79 1.23986 -0.00585 0.00000 0.09264 0.09312 1.33298 D80 -2.98591 -0.00662 0.00000 0.07783 0.07823 -2.90768 D81 1.12026 -0.00047 0.00000 0.04498 0.04413 1.16439 D82 -0.91198 -0.00685 0.00000 0.16415 0.16485 -0.74713 D83 1.17738 -0.00765 0.00000 0.08973 0.09383 1.27121 D84 -0.99964 -0.00150 0.00000 0.05688 0.05973 -0.93991 D85 -3.03188 -0.00788 0.00000 0.17604 0.18045 -2.85143 D86 -1.93294 0.01855 0.00000 0.18640 0.18651 -1.74643 D87 -0.16809 -0.00484 0.00000 0.02905 0.02932 -0.13877 D88 2.71834 -0.00603 0.00000 0.11163 0.11265 2.83099 D89 1.49466 -0.00293 0.00000 0.13013 0.12951 1.62417 D90 -1.34658 0.00126 0.00000 0.03298 0.03108 -1.31550 D91 0.08085 -0.00279 0.00000 -0.00570 -0.00574 0.07511 D92 -3.06172 -0.00545 0.00000 0.05117 0.05096 -3.01076 Item Value Threshold Converged? Maximum Force 0.053038 0.000450 NO RMS Force 0.009890 0.000300 NO Maximum Displacement 0.206409 0.001800 NO RMS Displacement 0.040306 0.001200 NO Predicted change in Energy= 7.134428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163929 -0.440886 0.717424 2 6 0 0.491710 0.032328 2.372969 3 6 0 0.989477 1.569669 0.578685 4 6 0 0.215779 0.384442 -0.553199 5 1 0 0.282898 -1.423858 0.919278 6 1 0 1.013921 0.090351 -1.239333 7 6 0 1.912280 -0.095329 2.078008 8 1 0 2.597130 -0.856969 2.445508 9 6 0 2.123959 0.726885 1.021342 10 1 0 3.026164 0.682652 0.402646 11 1 0 1.163772 2.215099 -0.308974 12 1 0 0.075067 -0.693008 3.106311 13 6 0 -0.175611 1.996396 1.505665 14 1 0 -0.251616 3.105304 1.487630 15 1 0 -1.160917 1.524619 1.255631 16 6 0 0.157439 1.401417 2.886083 17 1 0 -0.537469 1.456305 3.736282 18 1 0 0.896313 2.288430 2.895672 19 6 0 -1.603266 -0.028340 0.869609 20 6 0 -1.023326 1.047193 -1.025793 21 8 0 -2.104443 0.738634 -0.197076 22 8 0 -2.322500 -0.100369 1.848317 23 8 0 -1.240838 1.831276 -1.936193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.842450 0.000000 3 C 2.322051 2.414672 0.000000 4 C 1.561995 2.960166 1.812328 0.000000 5 H 1.098469 2.068163 3.094586 2.332948 0.000000 6 H 2.344876 3.650315 2.343965 1.092841 2.736207 7 C 2.506240 1.456475 2.423170 3.167262 2.400527 8 H 3.283724 2.286680 3.458055 4.025442 2.829560 9 C 2.586597 2.230144 1.480972 2.497518 2.832952 10 H 3.396780 3.275447 2.228425 2.983426 3.497113 11 H 3.141741 3.522637 1.111260 2.075967 3.940374 12 H 2.414014 1.112427 3.513509 3.817422 2.315264 13 C 2.561602 2.248354 1.548812 2.643956 3.500317 14 H 3.629927 3.283221 2.173630 3.433152 4.595872 15 H 2.268669 2.491295 2.254879 2.543061 3.300190 16 C 2.863641 1.499809 2.458593 3.586963 3.444741 17 H 3.585020 2.223858 3.509250 4.485077 4.111430 18 H 3.649389 2.350940 2.427700 3.997875 4.250117 19 C 1.505007 2.579282 3.059507 2.345995 2.346817 20 C 2.447805 3.857054 2.626539 1.482553 3.405234 21 O 2.448096 3.720753 3.296174 2.373964 3.409107 22 O 2.460548 2.865771 3.920482 3.527772 3.066404 23 O 3.655699 4.980644 3.371551 2.475426 4.590358 6 7 8 9 10 6 H 0.000000 7 C 3.441843 0.000000 8 H 4.120925 1.088196 0.000000 9 C 2.597693 1.355503 2.181911 0.000000 10 H 2.663838 2.157042 2.593799 1.094859 0.000000 11 H 2.324344 3.405294 4.367985 2.215058 2.514617 12 H 4.514391 2.188602 2.612345 3.249792 4.232165 13 C 3.547254 3.010346 4.088165 2.671002 3.632346 14 H 4.257682 3.908330 4.973177 3.393767 4.217852 15 H 3.607200 3.570025 4.605506 3.388462 4.355242 16 C 4.412654 2.443911 3.353581 2.792750 3.861822 17 H 5.387893 3.340466 4.104029 3.871195 4.940764 18 H 4.684405 2.717181 3.604021 2.731053 3.651023 19 C 3.363241 3.718034 4.562171 3.805994 4.706929 20 C 2.260868 4.422298 5.365023 3.768124 4.309489 21 O 3.351233 4.691009 5.624410 4.400461 5.165842 22 O 4.549908 4.241007 5.013166 4.597742 5.595649 23 O 2.932640 5.455985 6.415292 4.613952 4.999681 11 12 13 14 15 11 H 0.000000 12 H 4.615900 0.000000 13 C 2.265986 3.139714 0.000000 14 H 2.454297 4.141741 1.111656 0.000000 15 H 2.885988 3.141742 1.120677 1.838265 0.000000 16 C 3.447198 2.107581 1.539636 2.241925 2.100385 17 H 4.453548 2.321984 2.323423 2.803095 2.558708 18 H 3.216624 3.099643 1.779446 1.991885 2.739587 19 C 3.752142 2.874269 2.557796 3.468232 1.660231 20 C 2.580936 4.616173 2.833352 3.338961 2.334901 21 O 3.587993 4.208590 2.863858 3.445625 1.902202 22 O 4.708437 2.771659 3.020424 3.833405 2.083540 23 O 2.928704 5.790549 3.606710 3.784742 3.207516 16 17 18 19 20 16 C 0.000000 17 H 1.099431 0.000000 18 H 1.154478 1.858706 0.000000 19 C 3.034873 3.399692 3.964877 0.000000 20 C 4.101519 4.804247 4.539116 2.255139 0.000000 21 O 3.880884 4.294387 4.579464 1.406145 1.396709 22 O 3.079353 3.028858 4.142954 1.216699 3.356376 23 O 5.039276 5.728202 5.303143 3.385565 1.221035 21 22 23 21 O 0.000000 22 O 2.221510 0.000000 23 O 2.228050 4.384491 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135937 0.228432 -1.134694 2 6 0 -1.717325 0.651123 -0.289018 3 6 0 -0.537195 -1.256488 0.604826 4 6 0 0.645716 -1.069651 -0.755449 5 1 0 -0.716698 0.298957 -2.064412 6 1 0 0.568669 -2.000097 -1.323459 7 6 0 -2.474857 -0.536381 -0.659557 8 1 0 -3.306114 -0.597669 -1.359147 9 6 0 -1.736406 -1.577272 -0.202805 10 1 0 -1.898551 -2.610713 -0.525955 11 1 0 0.079368 -2.115818 0.945852 12 1 0 -2.069523 1.613456 -0.721875 13 6 0 -0.370775 0.055902 1.410279 14 1 0 -0.155957 -0.205870 2.469103 15 1 0 0.409434 0.750630 1.004638 16 6 0 -1.680155 0.837711 1.198675 17 1 0 -1.824397 1.861042 1.573822 18 1 0 -2.063322 0.058568 1.959555 19 6 0 0.776817 1.261955 -0.531573 20 6 0 1.912591 -0.641344 -0.115492 21 8 0 1.994224 0.751314 -0.047413 22 8 0 0.538157 2.418271 -0.237755 23 8 0 2.827899 -1.266637 0.396509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4053178 0.8895914 0.7032234 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 480.0451192936 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004515 -0.001839 0.000406 Ang= -0.56 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) = 0.638877067326E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010966178 0.007788833 0.013341813 2 6 -0.008871943 -0.042923346 0.042544961 3 6 -0.026354494 -0.011040585 -0.075750141 4 6 0.024381285 0.011922552 0.094906270 5 1 -0.017179700 -0.013401780 -0.022252370 6 1 -0.005958246 -0.007506219 -0.003938848 7 6 0.005853222 0.009051771 -0.031075768 8 1 -0.000415778 0.001278773 0.006151992 9 6 0.019349746 0.015560627 -0.000032315 10 1 0.002884882 0.007872421 0.001216372 11 1 0.012783277 0.021832741 0.015840301 12 1 -0.003566602 -0.009230979 -0.008969227 13 6 0.013030981 0.020366718 -0.006465526 14 1 -0.003930188 0.003069104 0.000114103 15 1 0.010725735 0.049584344 0.007028670 16 6 0.004540619 0.044612993 -0.052227463 17 1 -0.006368708 -0.001450608 -0.003379508 18 1 0.020862249 -0.030105774 0.041796714 19 6 -0.000279364 -0.042223139 0.000168247 20 6 0.005101124 -0.004944142 -0.013957783 21 8 -0.005546783 -0.013037258 -0.016275405 22 8 -0.027971650 -0.016574880 0.013241015 23 8 -0.002103485 -0.000502168 -0.002026103 ------------------------------------------------------------------- Cartesian Forces: Max 0.094906270 RMS 0.023846025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052850361 RMS 0.010037395 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01273 -0.00165 0.00872 0.01005 0.01105 Eigenvalues --- 0.01208 0.01668 0.01936 0.02173 0.02436 Eigenvalues --- 0.02555 0.02713 0.02896 0.03191 0.03633 Eigenvalues --- 0.04002 0.04584 0.05048 0.05083 0.06150 Eigenvalues --- 0.06418 0.06643 0.06934 0.07156 0.07590 Eigenvalues --- 0.07692 0.08254 0.08740 0.10062 0.11132 Eigenvalues --- 0.12026 0.13152 0.14154 0.15121 0.15455 Eigenvalues --- 0.15864 0.16380 0.19067 0.20640 0.21652 Eigenvalues --- 0.22203 0.24935 0.25771 0.30857 0.31259 Eigenvalues --- 0.32973 0.33886 0.34193 0.34210 0.34295 Eigenvalues --- 0.34341 0.34395 0.34952 0.35692 0.35810 Eigenvalues --- 0.35944 0.37022 0.39818 0.40220 0.63013 Eigenvalues --- 0.68961 0.87555 1.095371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D23 D24 1 0.30605 0.29172 0.24527 -0.23614 -0.22677 D13 D58 D53 D33 D59 1 0.18765 0.18584 -0.17499 0.17472 0.16275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.13365 0.30605 -0.06540 -0.01273 2 R2 -0.09805 0.00274 0.02447 -0.00165 3 R3 0.00850 -0.01055 -0.00624 0.00872 4 R4 -0.01275 0.02117 -0.01172 0.01005 5 R5 0.08198 -0.01456 0.01469 0.01105 6 R6 0.00999 -0.00313 -0.00594 0.01208 7 R7 0.01958 0.00085 -0.01143 0.01668 8 R8 -0.11623 0.29172 -0.02013 0.01936 9 R9 0.01934 -0.01326 -0.01008 0.02173 10 R10 0.00984 -0.00084 0.00505 0.02436 11 R11 0.00285 0.02304 -0.02290 0.02555 12 R12 0.00779 -0.00922 0.00657 0.02713 13 R13 -0.00516 -0.00181 0.00112 0.02896 14 R14 0.00452 0.00184 -0.00144 0.03191 15 R15 -0.05590 0.06429 -0.00738 0.03633 16 R16 0.00536 0.00211 -0.02678 0.04002 17 R17 0.00999 0.00100 0.00389 0.04584 18 R18 0.00945 0.01224 -0.02345 0.05048 19 R19 0.01070 -0.01269 -0.02050 0.05083 20 R20 0.55979 -0.15255 -0.00839 0.06150 21 R21 0.00845 0.00077 0.02118 0.06418 22 R22 0.01554 0.04064 -0.01065 0.06643 23 R23 -0.01411 0.03537 0.02570 0.06934 24 R24 -0.00065 0.02975 -0.00421 0.07156 25 R25 -0.01239 0.01237 -0.00187 0.07590 26 R26 -0.00842 0.00817 -0.00156 0.07692 27 A1 -0.08378 0.01942 -0.00783 0.08254 28 A2 0.06787 -0.15855 -0.00703 0.08740 29 A3 0.02175 -0.04605 0.00466 0.10062 30 A4 -0.01236 0.05741 0.00277 0.11132 31 A5 0.05534 -0.00305 0.01862 0.12026 32 A6 -0.06596 0.08442 -0.00059 0.13152 33 A7 0.03437 -0.04804 0.01769 0.14154 34 A8 -0.07830 -0.00181 -0.00197 0.15121 35 A9 0.01056 0.01874 0.00494 0.15455 36 A10 0.06249 -0.00862 0.01316 0.15864 37 A11 -0.06873 0.02942 0.03451 0.16380 38 A12 0.04042 0.00671 0.03236 0.19067 39 A13 -0.01252 -0.07104 0.02171 0.20640 40 A14 0.11291 -0.11802 0.03097 0.21652 41 A15 -0.01708 0.00829 -0.00977 0.22203 42 A16 -0.01140 0.02093 0.00034 0.24935 43 A17 -0.00676 0.02813 0.01227 0.25771 44 A18 -0.01055 0.01852 -0.00906 0.30857 45 A19 0.14600 -0.05495 -0.00149 0.31259 46 A20 -0.01714 0.03486 -0.00065 0.32973 47 A21 -0.02285 0.01726 -0.00011 0.33886 48 A22 -0.02744 -0.08485 -0.00155 0.34193 49 A23 0.01331 -0.03963 -0.00297 0.34210 50 A24 -0.02317 0.04838 0.00224 0.34295 51 A25 -0.05008 -0.00352 -0.00006 0.34341 52 A26 0.04817 -0.02899 -0.00154 0.34395 53 A27 0.00594 0.01208 0.00418 0.34952 54 A28 -0.00766 0.00825 -0.00050 0.35692 55 A29 -0.00360 -0.00882 0.00065 0.35810 56 A30 0.00899 0.00543 0.00885 0.35944 57 A31 -0.01115 -0.03686 -0.00406 0.37022 58 A32 0.01379 0.02240 0.03390 0.39818 59 A33 -0.00474 -0.00893 0.02331 0.40220 60 A34 -0.00201 -0.00802 0.01681 0.63013 61 A35 0.00595 0.05556 0.01608 0.68961 62 A36 -0.00052 -0.01922 0.00282 0.87555 63 A37 -0.09151 0.11005 0.00649 1.09537 64 A38 0.05196 -0.01281 0.000001000.00000 65 A39 0.00529 -0.04654 0.000001000.00000 66 A40 0.08600 0.05435 0.000001000.00000 67 A41 0.05844 -0.02636 0.000001000.00000 68 A42 -0.17783 -0.08693 0.000001000.00000 69 A43 -0.04920 0.07463 0.000001000.00000 70 A44 -0.05128 -0.00826 0.000001000.00000 71 A45 0.06659 0.00110 0.000001000.00000 72 A46 -0.01203 0.00560 0.000001000.00000 73 A47 0.00315 -0.00576 0.000001000.00000 74 A48 0.01544 -0.00137 0.000001000.00000 75 A49 -0.01852 0.00715 0.000001000.00000 76 A50 0.01156 0.00104 0.000001000.00000 77 A51 -0.00698 0.05078 0.000001000.00000 78 D1 0.06762 -0.05795 0.000001000.00000 79 D2 0.01091 -0.02668 0.000001000.00000 80 D3 0.01215 -0.04619 0.000001000.00000 81 D4 0.07203 -0.08774 0.000001000.00000 82 D5 0.01533 -0.05646 0.000001000.00000 83 D6 0.01657 -0.07597 0.000001000.00000 84 D7 0.01721 -0.03033 0.000001000.00000 85 D8 -0.03950 0.00094 0.000001000.00000 86 D9 -0.03826 -0.01857 0.000001000.00000 87 D10 -0.01914 0.02459 0.000001000.00000 88 D11 0.04228 -0.10929 0.000001000.00000 89 D12 -0.07649 0.08221 0.000001000.00000 90 D13 -0.03875 0.18765 0.000001000.00000 91 D14 0.02267 0.05377 0.000001000.00000 92 D15 -0.09609 0.24527 0.000001000.00000 93 D16 0.01347 -0.02640 0.000001000.00000 94 D17 0.07488 -0.16028 0.000001000.00000 95 D18 -0.04388 0.03122 0.000001000.00000 96 D19 -0.02858 -0.01372 0.000001000.00000 97 D20 -0.04581 -0.00436 0.000001000.00000 98 D21 0.03527 -0.01829 0.000001000.00000 99 D22 0.01804 -0.00893 0.000001000.00000 100 D23 0.06190 -0.23614 0.000001000.00000 101 D24 0.04467 -0.22677 0.000001000.00000 102 D25 0.01029 0.05511 0.000001000.00000 103 D26 0.03112 -0.02975 0.000001000.00000 104 D27 -0.03788 0.02097 0.000001000.00000 105 D28 -0.01704 -0.06388 0.000001000.00000 106 D29 0.00855 0.04792 0.000001000.00000 107 D30 0.02938 -0.03693 0.000001000.00000 108 D31 -0.06447 0.06180 0.000001000.00000 109 D32 0.05058 -0.00686 0.000001000.00000 110 D33 0.11434 0.17472 0.000001000.00000 111 D34 -0.06297 0.03282 0.000001000.00000 112 D35 0.05208 -0.03585 0.000001000.00000 113 D36 0.11584 0.14574 0.000001000.00000 114 D37 -0.00083 0.04687 0.000001000.00000 115 D38 0.11422 -0.02180 0.000001000.00000 116 D39 0.17798 0.15978 0.000001000.00000 117 D40 0.00396 0.00089 0.000001000.00000 118 D41 -0.01607 -0.01118 0.000001000.00000 119 D42 0.01961 0.00327 0.000001000.00000 120 D43 0.00738 0.00531 0.000001000.00000 121 D44 -0.01264 -0.00676 0.000001000.00000 122 D45 0.02303 0.00769 0.000001000.00000 123 D46 0.02272 -0.00354 0.000001000.00000 124 D47 0.00269 -0.01562 0.000001000.00000 125 D48 0.03836 -0.00116 0.000001000.00000 126 D49 0.13112 -0.14232 0.000001000.00000 127 D50 0.11663 -0.10906 0.000001000.00000 128 D51 0.01165 0.02366 0.000001000.00000 129 D52 -0.00284 0.05692 0.000001000.00000 130 D53 0.09674 -0.17499 0.000001000.00000 131 D54 0.08225 -0.14173 0.000001000.00000 132 D55 -0.15787 0.11402 0.000001000.00000 133 D56 -0.15932 0.09093 0.000001000.00000 134 D57 -0.15607 0.07339 0.000001000.00000 135 D58 -0.12480 0.18584 0.000001000.00000 136 D59 -0.12625 0.16275 0.000001000.00000 137 D60 -0.12300 0.14521 0.000001000.00000 138 D61 -0.04016 -0.01178 0.000001000.00000 139 D62 -0.04161 -0.03486 0.000001000.00000 140 D63 -0.03837 -0.05241 0.000001000.00000 141 D64 0.03879 -0.03854 0.000001000.00000 142 D65 0.03934 -0.03784 0.000001000.00000 143 D66 -0.11700 0.02845 0.000001000.00000 144 D67 -0.11645 0.02914 0.000001000.00000 145 D68 -0.07618 0.14558 0.000001000.00000 146 D69 -0.07563 0.14627 0.000001000.00000 147 D70 -0.00834 0.08916 0.000001000.00000 148 D71 0.00809 0.05585 0.000001000.00000 149 D72 0.00174 0.00293 0.000001000.00000 150 D73 0.01817 -0.03038 0.000001000.00000 151 D74 -0.09306 -0.06032 0.000001000.00000 152 D75 -0.09913 -0.09882 0.000001000.00000 153 D76 -0.09341 -0.04843 0.000001000.00000 154 D77 0.03658 -0.04999 0.000001000.00000 155 D78 -0.05001 0.03841 0.000001000.00000 156 D79 0.11526 0.00552 0.000001000.00000 157 D80 0.05020 -0.03008 0.000001000.00000 158 D81 -0.03639 0.05832 0.000001000.00000 159 D82 0.12888 0.02544 0.000001000.00000 160 D83 0.04980 -0.03746 0.000001000.00000 161 D84 -0.03679 0.05093 0.000001000.00000 162 D85 0.12847 0.01805 0.000001000.00000 163 D86 0.19876 -0.01562 0.000001000.00000 164 D87 -0.01040 -0.00467 0.000001000.00000 165 D88 0.01473 -0.01299 0.000001000.00000 166 D89 0.06050 -0.04960 0.000001000.00000 167 D90 0.04670 -0.03884 0.000001000.00000 168 D91 -0.01505 0.02763 0.000001000.00000 169 D92 -0.01680 0.02733 0.000001000.00000 RFO step: Lambda0=5.934239430D-02 Lambda=-7.44862167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.03945829 RMS(Int)= 0.00269002 Iteration 2 RMS(Cart)= 0.00199592 RMS(Int)= 0.00131482 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00131477 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48173 -0.00869 0.00000 0.08979 0.08871 3.57044 R2 2.95174 -0.00522 0.00000 -0.04072 -0.04006 2.91168 R3 2.07580 0.00092 0.00000 -0.00086 -0.00086 2.07494 R4 2.84405 0.00384 0.00000 -0.00122 0.00051 2.84456 R5 2.75234 0.01769 0.00000 0.01515 0.01512 2.76746 R6 2.10218 0.00144 0.00000 -0.00120 -0.00120 2.10099 R7 2.83423 0.01529 0.00000 0.03454 0.03418 2.86841 R8 3.42480 -0.00823 0.00000 0.08425 0.08461 3.50941 R9 2.79863 0.00599 0.00000 0.00167 0.00202 2.80065 R10 2.09998 0.00203 0.00000 0.00286 0.00286 2.10284 R11 2.92683 0.00710 0.00000 0.01727 0.01577 2.94260 R12 2.06517 0.00014 0.00000 -0.00208 -0.00208 2.06309 R13 2.80162 0.00114 0.00000 -0.00187 -0.00191 2.79970 R14 2.05639 0.00092 0.00000 -0.00036 -0.00036 2.05604 R15 2.56153 0.01192 0.00000 0.00644 0.00694 2.56847 R16 2.06898 0.00137 0.00000 0.00013 0.00013 2.06911 R17 2.10072 0.00333 0.00000 0.00341 0.00341 2.10413 R18 2.11777 0.00848 0.00000 0.01727 0.01706 2.13483 R19 2.90949 0.01618 0.00000 -0.01141 -0.01115 2.89834 R20 3.93732 0.05285 0.00000 0.02913 0.02957 3.96689 R21 2.07762 0.00134 0.00000 0.00323 0.00323 2.08085 R22 2.18165 -0.00943 0.00000 -0.01126 -0.01126 2.17039 R23 2.65723 0.00518 0.00000 0.01798 0.01734 2.67457 R24 2.29923 0.00834 0.00000 0.01270 0.01338 2.31260 R25 2.63940 -0.00028 0.00000 0.00125 0.00017 2.63956 R26 2.30742 0.00156 0.00000 0.00196 0.00196 2.30938 A1 2.10450 -0.01421 0.00000 -0.03846 -0.03811 2.06639 A2 1.49068 0.00655 0.00000 -0.09424 -0.09158 1.39910 A3 1.75083 0.00588 0.00000 -0.00870 -0.00935 1.74148 A4 2.12166 -0.00004 0.00000 0.04166 0.03442 2.15609 A5 1.74153 0.00521 0.00000 0.01183 0.01036 1.75189 A6 2.23412 -0.00610 0.00000 0.04547 0.04080 2.27491 A7 1.71388 0.00346 0.00000 -0.01097 -0.01028 1.70360 A8 1.86670 -0.01356 0.00000 -0.04559 -0.04518 1.82152 A9 2.05167 0.00685 0.00000 0.03323 0.03160 2.08327 A10 2.02824 0.01174 0.00000 0.02803 0.02807 2.05631 A11 1.94623 -0.01826 0.00000 -0.04327 -0.04231 1.90392 A12 1.86105 0.01004 0.00000 0.03723 0.03723 1.89827 A13 1.71281 -0.00869 0.00000 -0.07942 -0.07724 1.63557 A14 1.51869 0.02317 0.00000 -0.00485 -0.00470 1.51399 A15 1.80579 0.00086 0.00000 0.01563 0.01343 1.81923 A16 2.03659 -0.00367 0.00000 0.00992 0.00849 2.04508 A17 2.15814 -0.00052 0.00000 0.01550 0.01355 2.17168 A18 2.02199 -0.00103 0.00000 0.00199 0.00264 2.02463 A19 1.51205 0.02483 0.00000 0.04253 0.04219 1.55424 A20 2.14847 -0.00174 0.00000 0.01913 0.01974 2.16821 A21 1.86747 -0.00266 0.00000 0.00593 0.00595 1.87342 A22 1.83001 -0.00674 0.00000 -0.08762 -0.08770 1.74232 A23 1.83749 0.00394 0.00000 -0.01401 -0.01417 1.82332 A24 2.13007 -0.00569 0.00000 0.01589 0.01230 2.14237 A25 2.22280 -0.00693 0.00000 -0.02229 -0.02218 2.20062 A26 1.83073 0.00615 0.00000 0.00036 -0.00078 1.82995 A27 2.20127 0.00110 0.00000 0.00814 0.00745 2.20872 A28 2.04717 -0.00117 0.00000 0.00350 0.00300 2.05017 A29 2.07754 -0.00191 0.00000 -0.00800 -0.00829 2.06925 A30 2.14681 0.00286 0.00000 0.01094 0.01080 2.15762 A31 1.89290 0.00054 0.00000 -0.03176 -0.03019 1.86271 A32 1.99529 -0.00047 0.00000 0.04586 0.04253 2.03782 A33 1.84151 -0.00363 0.00000 -0.02568 -0.02482 1.81670 A34 1.93500 0.00121 0.00000 -0.01189 -0.01008 1.92492 A35 1.99854 0.00617 0.00000 0.04539 0.04414 2.04269 A36 1.80035 -0.00397 0.00000 -0.01748 -0.01645 1.78390 A37 2.42648 0.00636 0.00000 0.07332 0.06822 2.49471 A38 1.66517 0.00574 0.00000 0.00848 0.00714 1.67231 A39 2.03869 -0.00679 0.00000 -0.05954 -0.06168 1.97701 A40 2.16706 -0.00298 0.00000 0.00562 0.00526 2.17232 A41 2.13805 -0.00512 0.00000 -0.04692 -0.04917 2.08888 A42 1.41920 0.02058 0.00000 0.05413 0.05470 1.47390 A43 1.93879 -0.00163 0.00000 0.05342 0.05543 1.99421 A44 1.99728 -0.00688 0.00000 -0.01544 -0.01484 1.98244 A45 2.25293 0.00867 0.00000 0.01533 0.01589 2.26882 A46 2.01729 -0.00245 0.00000 0.00381 0.00232 2.01961 A47 1.93804 0.00212 0.00000 -0.00371 -0.00329 1.93475 A48 2.30989 0.00058 0.00000 0.00426 0.00401 2.31390 A49 2.03350 -0.00247 0.00000 -0.00142 -0.00175 2.03174 A50 1.86995 0.00068 0.00000 -0.00202 -0.00239 1.86756 A51 0.92159 0.00821 0.00000 0.05468 0.05156 0.97316 D1 -1.04448 0.01157 0.00000 0.00923 0.00953 -1.03495 D2 3.13225 0.00183 0.00000 -0.00094 -0.00191 3.13033 D3 1.04187 -0.00517 0.00000 -0.03564 -0.03513 1.00674 D4 1.12371 0.01151 0.00000 -0.01467 -0.01311 1.11060 D5 -0.98275 0.00177 0.00000 -0.02485 -0.02455 -1.00730 D6 -3.07313 -0.00523 0.00000 -0.05954 -0.05777 -3.13090 D7 -2.92851 0.00664 0.00000 0.01540 0.01709 -2.91142 D8 1.24822 -0.00310 0.00000 0.00523 0.00565 1.25386 D9 -0.84216 -0.01010 0.00000 -0.02947 -0.02757 -0.86973 D10 -0.13857 -0.00678 0.00000 -0.01831 -0.01735 -0.15592 D11 1.70370 0.00132 0.00000 -0.09306 -0.09237 1.61133 D12 -1.97040 -0.01831 0.00000 -0.01657 -0.01583 -1.98623 D13 -1.96607 -0.00472 0.00000 0.11230 0.11374 -1.85233 D14 -0.12379 0.00338 0.00000 0.03756 0.03872 -0.08507 D15 2.48529 -0.01625 0.00000 0.11404 0.11526 2.60055 D16 1.75050 -0.00141 0.00000 -0.03537 -0.03588 1.71462 D17 -2.69041 0.00669 0.00000 -0.11012 -0.11090 -2.80131 D18 -0.08133 -0.01294 0.00000 -0.03363 -0.03436 -0.11568 D19 2.29628 0.00059 0.00000 -0.01148 -0.01112 2.28516 D20 -0.64529 0.00531 0.00000 -0.03467 -0.03342 -0.67872 D21 0.13581 0.01209 0.00000 0.02852 0.02919 0.16499 D22 -2.80577 0.01682 0.00000 0.00533 0.00688 -2.79888 D23 -2.37712 0.01236 0.00000 -0.12994 -0.13128 -2.50839 D24 0.96449 0.01709 0.00000 -0.15313 -0.15358 0.81092 D25 -1.90911 0.00263 0.00000 0.04408 0.04322 -1.86589 D26 0.98887 0.00457 0.00000 -0.01196 -0.01221 0.97666 D27 0.07244 -0.00687 0.00000 -0.00565 -0.00622 0.06621 D28 2.97042 -0.00493 0.00000 -0.06169 -0.06165 2.90877 D29 2.20998 0.00072 0.00000 0.03079 0.03039 2.24037 D30 -1.17523 0.00266 0.00000 -0.02525 -0.02504 -1.20027 D31 -0.35715 0.00249 0.00000 0.05336 0.05370 -0.30346 D32 1.92458 -0.00343 0.00000 -0.03241 -0.03151 1.89307 D33 -1.80857 -0.02621 0.00000 -0.01785 -0.01763 -1.82620 D34 1.60182 -0.00188 0.00000 0.02901 0.02890 1.63072 D35 -2.39963 -0.00780 0.00000 -0.05676 -0.05631 -2.45594 D36 0.15040 -0.03058 0.00000 -0.04220 -0.04243 0.10797 D37 -2.45051 0.00792 0.00000 0.06234 0.06212 -2.38839 D38 -0.16877 0.00200 0.00000 -0.02343 -0.02308 -0.19185 D39 2.38126 -0.02077 0.00000 -0.00887 -0.00920 2.37206 D40 1.20953 0.00395 0.00000 0.01613 0.01616 1.22569 D41 -0.94403 -0.00046 0.00000 -0.00647 -0.00527 -0.94929 D42 3.07194 0.00792 0.00000 0.03337 0.03296 3.10490 D43 -3.03961 0.00323 0.00000 0.02446 0.02496 -3.01466 D44 1.09002 -0.00119 0.00000 0.00186 0.00353 1.09355 D45 -1.17720 0.00719 0.00000 0.04170 0.04176 -1.13544 D46 -1.01713 0.00779 0.00000 0.02626 0.02731 -0.98982 D47 3.11251 0.00338 0.00000 0.00365 0.00588 3.11839 D48 0.84529 0.01176 0.00000 0.04349 0.04411 0.88940 D49 -1.52372 0.01712 0.00000 -0.04976 -0.04874 -1.57246 D50 1.45936 0.01596 0.00000 -0.00522 -0.00483 1.45452 D51 -3.10750 -0.00410 0.00000 -0.00569 -0.00510 -3.11260 D52 -0.12442 -0.00527 0.00000 0.03884 0.03881 -0.08561 D53 0.43444 0.01123 0.00000 -0.08497 -0.08579 0.34865 D54 -2.86567 0.01007 0.00000 -0.04044 -0.04188 -2.90755 D55 -2.19524 -0.01664 0.00000 0.00581 0.00672 -2.18852 D56 -0.02652 -0.01497 0.00000 -0.00169 -0.00040 -0.02693 D57 1.93902 -0.02217 0.00000 -0.01581 -0.01533 1.92369 D58 2.17637 -0.00578 0.00000 0.08890 0.08981 2.26618 D59 -1.93810 -0.00411 0.00000 0.08139 0.08270 -1.85541 D60 0.02744 -0.01131 0.00000 0.06727 0.06777 0.09521 D61 -0.56792 0.00999 0.00000 0.00860 0.00879 -0.55913 D62 1.60080 0.01167 0.00000 0.00109 0.00167 1.60247 D63 -2.71684 0.00447 0.00000 -0.01302 -0.01326 -2.73010 D64 0.00906 0.01021 0.00000 0.02906 0.02940 0.03845 D65 3.08316 0.01460 0.00000 0.01208 0.01173 3.09489 D66 -1.58161 -0.01714 0.00000 -0.01426 -0.01342 -1.59503 D67 1.49249 -0.01276 0.00000 -0.03124 -0.03109 1.46140 D68 2.62501 -0.00770 0.00000 0.10581 0.10737 2.73238 D69 -0.58408 -0.00332 0.00000 0.08883 0.08970 -0.49438 D70 0.10185 0.00151 0.00000 0.07382 0.07341 0.17526 D71 -2.87442 0.00321 0.00000 0.02927 0.02901 -2.84541 D72 3.00379 0.00192 0.00000 0.01312 0.01219 3.01597 D73 0.02752 0.00362 0.00000 -0.03143 -0.03222 -0.00470 D74 1.67776 -0.00914 0.00000 -0.14480 -0.14628 1.53147 D75 -2.45935 -0.00782 0.00000 -0.16204 -0.16293 -2.62227 D76 -0.31219 -0.00223 0.00000 -0.12477 -0.12564 -0.43783 D77 -0.82757 -0.00493 0.00000 -0.04959 -0.04901 -0.87657 D78 -3.03869 0.00214 0.00000 0.04981 0.05004 -2.98865 D79 1.33298 -0.00840 0.00000 -0.04429 -0.04243 1.29055 D80 -2.90768 -0.00667 0.00000 -0.01882 -0.01904 -2.92672 D81 1.16439 0.00039 0.00000 0.08058 0.08000 1.24439 D82 -0.74713 -0.01014 0.00000 -0.01353 -0.01246 -0.75959 D83 1.27121 -0.00885 0.00000 -0.01713 -0.01928 1.25193 D84 -0.93991 -0.00178 0.00000 0.08227 0.07976 -0.86015 D85 -2.85143 -0.01231 0.00000 -0.01184 -0.01270 -2.86413 D86 -1.74643 0.01921 0.00000 0.13786 0.13966 -1.60677 D87 -0.13877 -0.00630 0.00000 -0.01174 -0.01213 -0.15090 D88 2.83099 -0.00892 0.00000 0.00996 0.00881 2.83980 D89 1.62417 -0.00633 0.00000 -0.00287 -0.00427 1.61991 D90 -1.31550 -0.00116 0.00000 -0.02448 -0.02538 -1.34088 D91 0.07511 -0.00238 0.00000 -0.01076 -0.01046 0.06465 D92 -3.01076 -0.00610 0.00000 0.00300 0.00380 -3.00696 Item Value Threshold Converged? Maximum Force 0.052850 0.000450 NO RMS Force 0.010037 0.000300 NO Maximum Displacement 0.180272 0.001800 NO RMS Displacement 0.039263 0.001200 NO Predicted change in Energy=-9.648297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186717 -0.477004 0.690305 2 6 0 0.484009 0.033632 2.381218 3 6 0 0.982141 1.609433 0.597207 4 6 0 0.218571 0.356155 -0.540808 5 1 0 0.313585 -1.409532 0.983086 6 1 0 1.077694 0.134132 -1.176823 7 6 0 1.909686 -0.086559 2.068669 8 1 0 2.578497 -0.870364 2.418104 9 6 0 2.098332 0.716368 0.988357 10 1 0 2.976001 0.659031 0.336225 11 1 0 1.131129 2.243988 -0.304685 12 1 0 0.043578 -0.704010 3.086902 13 6 0 -0.182563 2.028515 1.541968 14 1 0 -0.262369 3.137372 1.479853 15 1 0 -1.188907 1.552022 1.351026 16 6 0 0.205975 1.432506 2.900704 17 1 0 -0.516360 1.452502 3.731571 18 1 0 0.978834 2.281685 2.926766 19 6 0 -1.622116 -0.051033 0.845347 20 6 0 -1.006219 1.016182 -1.049940 21 8 0 -2.104409 0.719722 -0.239303 22 8 0 -2.363830 -0.124272 1.815979 23 8 0 -1.202548 1.801772 -1.965237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.889395 0.000000 3 C 2.393348 2.431868 0.000000 4 C 1.540795 2.951731 1.857101 0.000000 5 H 1.098013 2.016567 3.116091 2.334295 0.000000 6 H 2.336319 3.608631 2.309291 1.091743 2.762602 7 C 2.539142 1.464475 2.429389 3.140898 2.340147 8 H 3.284270 2.281545 3.466037 3.978537 2.734923 9 C 2.595076 2.238801 1.482041 2.449816 2.775752 10 H 3.379161 3.283769 2.224152 2.909354 3.433051 11 H 3.182848 3.538151 1.112774 2.110078 3.959160 12 H 2.418315 1.111794 3.525834 3.783497 2.235332 13 C 2.646313 2.264557 1.557157 2.701046 3.518335 14 H 3.700381 3.317038 2.159274 3.471245 4.610080 15 H 2.357516 2.483033 2.298911 2.643885 3.341207 16 C 2.947253 1.517899 2.437178 3.605925 3.430163 17 H 3.616760 2.199405 3.477696 4.471612 4.053913 18 H 3.737731 2.365633 2.424619 4.038531 4.224397 19 C 1.505277 2.608033 3.098528 2.339947 2.368846 20 C 2.435085 3.867691 2.649267 1.481540 3.429164 21 O 2.444149 3.746701 3.319357 2.370511 3.445962 22 O 2.476163 2.907683 3.960639 3.529029 3.084502 23 O 3.643711 4.986228 3.372830 2.477576 4.615597 6 7 8 9 10 6 H 0.000000 7 C 3.357698 0.000000 8 H 4.023048 1.088008 0.000000 9 C 2.463474 1.359174 2.189167 0.000000 10 H 2.483627 2.166632 2.613671 1.094927 0.000000 11 H 2.283632 3.416199 4.382653 2.222850 2.515235 12 H 4.466680 2.213686 2.626934 3.262419 4.245375 13 C 3.545245 3.021334 4.098118 2.688996 3.647715 14 H 4.227665 3.931699 5.001278 3.416978 4.235221 15 H 3.679390 3.577882 4.604339 3.411127 4.378779 16 C 4.367138 2.429501 3.341403 2.784051 3.853292 17 H 5.326484 3.319586 4.086446 3.860535 4.935033 18 H 4.632624 2.685405 3.571145 2.731469 3.651381 19 C 3.378229 3.737835 4.559607 3.801459 4.680392 20 C 2.266452 4.409565 5.332595 3.725960 4.231676 21 O 3.368625 4.699978 5.614249 4.378378 5.113265 22 O 4.568120 4.281147 5.034462 4.615465 5.596162 23 O 2.932937 5.433617 6.375758 4.560441 4.905390 11 12 13 14 15 11 H 0.000000 12 H 4.623454 0.000000 13 C 2.276475 3.147166 0.000000 14 H 2.434039 4.175215 1.113459 0.000000 15 H 2.933047 3.101929 1.129705 1.840762 0.000000 16 C 3.433501 2.150754 1.533738 2.268199 2.088416 17 H 4.430805 2.319411 2.288574 2.823744 2.475725 18 H 3.235257 3.132846 1.824994 2.089579 2.777493 19 C 3.764313 2.868011 2.623378 3.523838 1.735847 20 C 2.575105 4.601586 2.901933 3.384171 2.466807 21 O 3.577201 4.207672 2.929055 3.491940 2.014948 22 O 4.724469 2.783335 3.076930 3.894540 2.099187 23 O 2.898109 5.775455 3.659545 3.812665 3.325683 16 17 18 19 20 16 C 0.000000 17 H 1.101139 0.000000 18 H 1.148519 1.889673 0.000000 19 C 3.125267 3.437092 4.066795 0.000000 20 C 4.153351 4.826301 4.621269 2.260617 0.000000 21 O 3.963027 4.338975 4.687229 1.415322 1.396797 22 O 3.194383 3.093356 4.265663 1.223777 3.370049 23 O 5.079141 5.748605 5.377773 3.392389 1.222074 21 22 23 21 O 0.000000 22 O 2.236920 0.000000 23 O 2.227786 4.399524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091112 0.251993 -1.165351 2 6 0 -1.719959 0.665831 -0.301980 3 6 0 -0.558210 -1.254131 0.635073 4 6 0 0.639319 -1.045452 -0.768921 5 1 0 -0.751048 0.333855 -2.039088 6 1 0 0.504635 -2.004536 -1.272826 7 6 0 -2.459040 -0.535437 -0.696188 8 1 0 -3.255711 -0.583896 -1.435600 9 6 0 -1.697818 -1.572415 -0.257358 10 1 0 -1.813606 -2.601968 -0.611589 11 1 0 0.078749 -2.103445 0.968561 12 1 0 -2.030137 1.635674 -0.748388 13 6 0 -0.422183 0.063657 1.453407 14 1 0 -0.192009 -0.232496 2.501788 15 1 0 0.335000 0.816118 1.083665 16 6 0 -1.749442 0.792795 1.210313 17 1 0 -1.873141 1.830422 1.557495 18 1 0 -2.185320 0.002414 1.920526 19 6 0 0.806196 1.275504 -0.522605 20 6 0 1.910581 -0.654653 -0.116133 21 8 0 2.015819 0.735165 -0.024627 22 8 0 0.581909 2.440585 -0.222754 23 8 0 2.806347 -1.303038 0.404119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3801198 0.8803453 0.6997656 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 478.2865889493 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004876 0.006870 0.001815 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.603879100146E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007172667 0.026942843 0.017812621 2 6 0.004065239 -0.026244154 0.046029441 3 6 -0.034135962 -0.023113907 -0.068930758 4 6 0.017368982 0.015280106 0.083077901 5 1 -0.019973982 -0.018270835 -0.026510727 6 1 -0.007042016 -0.011300863 -0.008243038 7 6 -0.005943803 0.004234508 -0.034573582 8 1 0.001055605 0.001810256 0.005462039 9 6 0.019945300 0.023877703 0.009939580 10 1 0.003310507 0.006741098 0.001854140 11 1 0.011985814 0.019380355 0.016837000 12 1 -0.001398379 -0.004794617 -0.007526457 13 6 0.016337755 0.011380544 -0.013419402 14 1 -0.003388821 0.001144643 0.004490292 15 1 0.012115974 0.038533114 -0.003103090 16 6 -0.006425785 0.029661440 -0.051002857 17 1 -0.002526653 0.002525830 0.000206278 18 1 0.016858792 -0.030493550 0.038237197 19 6 -0.006127765 -0.036118729 0.003727501 20 6 0.004980667 -0.002969403 -0.010036755 21 8 0.002355822 -0.013607362 -0.000715219 22 8 -0.014770632 -0.012874125 -0.002231894 23 8 -0.001473992 -0.001724897 -0.001380211 ------------------------------------------------------------------- Cartesian Forces: Max 0.083077901 RMS 0.021975248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039519963 RMS 0.008235515 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01097 0.00348 0.00923 0.00987 0.01083 Eigenvalues --- 0.01215 0.01665 0.01962 0.02033 0.02354 Eigenvalues --- 0.02715 0.02776 0.02954 0.03358 0.03788 Eigenvalues --- 0.04014 0.04561 0.05197 0.05394 0.06114 Eigenvalues --- 0.06568 0.06702 0.07191 0.07491 0.07539 Eigenvalues --- 0.07815 0.08413 0.08914 0.10195 0.11122 Eigenvalues --- 0.12129 0.13363 0.14107 0.14782 0.15705 Eigenvalues --- 0.16015 0.16263 0.19009 0.20809 0.21756 Eigenvalues --- 0.22227 0.24904 0.25985 0.30860 0.31265 Eigenvalues --- 0.33025 0.33908 0.34198 0.34215 0.34296 Eigenvalues --- 0.34345 0.34412 0.34974 0.35683 0.35810 Eigenvalues --- 0.35957 0.37111 0.39992 0.40218 0.63695 Eigenvalues --- 0.68930 0.87556 1.090521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D23 D39 1 0.34878 0.30067 0.25669 -0.24903 0.20016 D33 D13 D24 D58 D69 1 0.19977 0.17874 -0.17851 0.17788 0.17654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.12782 0.34878 -0.06754 -0.01097 2 R2 -0.10022 0.00485 0.00207 0.00348 3 R3 0.00851 -0.01331 -0.01352 0.00923 4 R4 -0.01294 0.01184 0.01535 0.00987 5 R5 0.08057 -0.02069 -0.02068 0.01083 6 R6 0.01001 -0.00659 -0.00905 0.01215 7 R7 0.02342 -0.02081 0.00354 0.01665 8 R8 -0.10963 0.30067 0.00935 0.01962 9 R9 0.01991 -0.01750 -0.00737 0.02033 10 R10 0.01014 -0.00561 0.00396 0.02354 11 R11 0.00647 -0.00195 0.00515 0.02715 12 R12 0.00770 -0.00646 -0.01246 0.02776 13 R13 -0.00599 -0.00513 0.00226 0.02954 14 R14 0.00454 0.00409 0.00708 0.03358 15 R15 -0.05761 0.08232 0.00400 0.03788 16 R16 0.00543 0.00408 -0.02333 0.04014 17 R17 0.01033 -0.00233 0.00282 0.04561 18 R18 0.01096 0.00332 -0.01300 0.05197 19 R19 0.00895 0.01322 -0.01861 0.05394 20 R20 0.56745 -0.07287 -0.00712 0.06114 21 R21 0.00874 0.00172 0.01297 0.06568 22 R22 0.01498 0.04120 -0.00361 0.06702 23 R23 -0.01387 0.01902 -0.01415 0.07191 24 R24 -0.00351 0.01834 0.01036 0.07491 25 R25 -0.01482 0.01497 0.00092 0.07539 26 R26 -0.00838 0.00821 -0.00036 0.07815 27 A1 -0.08796 0.03502 -0.00944 0.08413 28 A2 0.05807 -0.12318 -0.00285 0.08914 29 A3 0.02307 -0.05286 0.00280 0.10195 30 A4 -0.00759 0.02247 0.00264 0.11122 31 A5 0.05484 0.00803 0.00713 0.12129 32 A6 -0.05990 0.05033 -0.00193 0.13363 33 A7 0.03313 -0.05363 0.01843 0.14107 34 A8 -0.08058 0.00065 0.00113 0.14782 35 A9 0.01328 -0.00919 -0.01444 0.15705 36 A10 0.06563 0.00263 0.00051 0.16015 37 A11 -0.07160 0.04570 0.02871 0.16263 38 A12 0.04408 0.00625 0.02681 0.19009 39 A13 -0.01820 -0.02379 0.02225 0.20809 40 A14 0.11164 -0.09860 0.01471 0.21756 41 A15 -0.01540 -0.02538 -0.00162 0.22227 42 A16 -0.00744 0.01606 -0.00057 0.24904 43 A17 -0.00542 0.01392 0.00178 0.25985 44 A18 -0.00856 0.01440 -0.00897 0.30860 45 A19 0.15142 -0.06124 -0.00700 0.31265 46 A20 -0.00597 0.02969 -0.00552 0.33025 47 A21 -0.02347 0.01253 -0.00388 0.33908 48 A22 -0.03681 -0.06075 -0.00057 0.34198 49 A23 0.00975 -0.05646 -0.00364 0.34215 50 A24 -0.02161 0.04172 0.00227 0.34296 51 A25 -0.04956 -0.00396 -0.00150 0.34345 52 A26 0.04719 -0.01784 -0.00478 0.34412 53 A27 0.00614 0.00398 0.00361 0.34974 54 A28 -0.00305 0.00692 0.00055 0.35683 55 A29 -0.00588 -0.01116 0.00047 0.35810 56 A30 0.00756 0.00255 0.00447 0.35957 57 A31 -0.01401 -0.02806 -0.01215 0.37111 58 A32 0.02162 -0.01382 0.01055 0.39992 59 A33 -0.00751 0.00752 0.01568 0.40218 60 A34 -0.00203 -0.00373 -0.00449 0.63695 61 A35 0.01043 0.04675 0.00920 0.68930 62 A36 -0.00612 -0.00418 0.00100 0.87556 63 A37 -0.09528 0.07412 0.00988 1.09052 64 A38 0.05701 -0.01385 0.000001000.00000 65 A39 0.00734 -0.02501 0.000001000.00000 66 A40 0.08708 0.06211 0.000001000.00000 67 A41 0.05613 -0.00699 0.000001000.00000 68 A42 -0.17588 -0.12563 0.000001000.00000 69 A43 -0.04948 0.05393 0.000001000.00000 70 A44 -0.05157 -0.01150 0.000001000.00000 71 A45 0.06952 0.00533 0.000001000.00000 72 A46 -0.01479 -0.00360 0.000001000.00000 73 A47 0.00304 -0.00875 0.000001000.00000 74 A48 0.01580 0.00108 0.000001000.00000 75 A49 -0.01886 0.01242 0.000001000.00000 76 A50 0.01099 0.01107 0.000001000.00000 77 A51 -0.00667 0.00837 0.000001000.00000 78 D1 0.06568 -0.06698 0.000001000.00000 79 D2 0.00744 -0.04958 0.000001000.00000 80 D3 0.00675 -0.05239 0.000001000.00000 81 D4 0.07523 -0.10171 0.000001000.00000 82 D5 0.01699 -0.08431 0.000001000.00000 83 D6 0.01630 -0.08712 0.000001000.00000 84 D7 0.01701 -0.05600 0.000001000.00000 85 D8 -0.04123 -0.03860 0.000001000.00000 86 D9 -0.04192 -0.04141 0.000001000.00000 87 D10 -0.02070 0.05181 0.000001000.00000 88 D11 0.03839 -0.06078 0.000001000.00000 89 D12 -0.07764 0.12976 0.000001000.00000 90 D13 -0.02981 0.17874 0.000001000.00000 91 D14 0.02928 0.06614 0.000001000.00000 92 D15 -0.08674 0.25669 0.000001000.00000 93 D16 0.00937 0.00636 0.000001000.00000 94 D17 0.06846 -0.10623 0.000001000.00000 95 D18 -0.04756 0.08431 0.000001000.00000 96 D19 -0.03123 -0.04783 0.000001000.00000 97 D20 -0.05024 0.02269 0.000001000.00000 98 D21 0.03775 -0.07069 0.000001000.00000 99 D22 0.01874 -0.00018 0.000001000.00000 100 D23 0.05831 -0.24903 0.000001000.00000 101 D24 0.03930 -0.17851 0.000001000.00000 102 D25 0.01298 0.03978 0.000001000.00000 103 D26 0.02996 -0.01874 0.000001000.00000 104 D27 -0.03939 0.00850 0.000001000.00000 105 D28 -0.02242 -0.05002 0.000001000.00000 106 D29 0.00974 0.05934 0.000001000.00000 107 D30 0.02672 0.00082 0.000001000.00000 108 D31 -0.05537 0.04198 0.000001000.00000 109 D32 0.04811 0.01450 0.000001000.00000 110 D33 0.11339 0.19977 0.000001000.00000 111 D34 -0.05748 0.00109 0.000001000.00000 112 D35 0.04601 -0.02639 0.000001000.00000 113 D36 0.11129 0.15888 0.000001000.00000 114 D37 0.00692 0.04237 0.000001000.00000 115 D38 0.11041 0.01489 0.000001000.00000 116 D39 0.17569 0.20016 0.000001000.00000 117 D40 0.01069 -0.02654 0.000001000.00000 118 D41 -0.00970 -0.03859 0.000001000.00000 119 D42 0.02724 -0.03349 0.000001000.00000 120 D43 0.00868 -0.01403 0.000001000.00000 121 D44 -0.01171 -0.02607 0.000001000.00000 122 D45 0.02523 -0.02098 0.000001000.00000 123 D46 0.02732 -0.02578 0.000001000.00000 124 D47 0.00693 -0.03782 0.000001000.00000 125 D48 0.04387 -0.03273 0.000001000.00000 126 D49 0.12776 -0.09995 0.000001000.00000 127 D50 0.11562 -0.11540 0.000001000.00000 128 D51 0.01182 0.02237 0.000001000.00000 129 D52 -0.00031 0.00692 0.000001000.00000 130 D53 0.09300 -0.14525 0.000001000.00000 131 D54 0.08087 -0.16070 0.000001000.00000 132 D55 -0.15737 0.13365 0.000001000.00000 133 D56 -0.15625 0.09636 0.000001000.00000 134 D57 -0.15832 0.08961 0.000001000.00000 135 D58 -0.11953 0.17788 0.000001000.00000 136 D59 -0.11841 0.14059 0.000001000.00000 137 D60 -0.12048 0.13384 0.000001000.00000 138 D61 -0.03938 0.01175 0.000001000.00000 139 D62 -0.03826 -0.02554 0.000001000.00000 140 D63 -0.04033 -0.03230 0.000001000.00000 141 D64 0.04157 -0.07994 0.000001000.00000 142 D65 0.04016 -0.00684 0.000001000.00000 143 D66 -0.11923 0.00152 0.000001000.00000 144 D67 -0.12064 0.07463 0.000001000.00000 145 D68 -0.06731 0.10343 0.000001000.00000 146 D69 -0.06871 0.17654 0.000001000.00000 147 D70 -0.00300 0.04396 0.000001000.00000 148 D71 0.01081 0.06121 0.000001000.00000 149 D72 0.00146 -0.01676 0.000001000.00000 150 D73 0.01528 0.00049 0.000001000.00000 151 D74 -0.10428 0.04783 0.000001000.00000 152 D75 -0.10862 -0.00347 0.000001000.00000 153 D76 -0.10099 0.04760 0.000001000.00000 154 D77 0.03231 -0.04506 0.000001000.00000 155 D78 -0.04410 -0.00076 0.000001000.00000 156 D79 0.10714 0.01093 0.000001000.00000 157 D80 0.04940 -0.04094 0.000001000.00000 158 D81 -0.02702 0.00336 0.000001000.00000 159 D82 0.12422 0.01506 0.000001000.00000 160 D83 0.05059 -0.05911 0.000001000.00000 161 D84 -0.02583 -0.01481 0.000001000.00000 162 D85 0.12541 -0.00311 0.000001000.00000 163 D86 0.21084 -0.13051 0.000001000.00000 164 D87 -0.01002 0.02540 0.000001000.00000 165 D88 0.01602 -0.03335 0.000001000.00000 166 D89 0.05874 -0.05505 0.000001000.00000 167 D90 0.04221 0.01732 0.000001000.00000 168 D91 -0.01631 0.03608 0.000001000.00000 169 D92 -0.01683 -0.02359 0.000001000.00000 RFO step: Lambda0=6.227700953D-02 Lambda=-5.14912664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03602028 RMS(Int)= 0.00130901 Iteration 2 RMS(Cart)= 0.00126206 RMS(Int)= 0.00058245 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00058245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57044 -0.00509 0.00000 0.17054 0.17039 3.74083 R2 2.91168 -0.00926 0.00000 -0.03226 -0.03248 2.87920 R3 2.07494 -0.00065 0.00000 -0.00567 -0.00567 2.06927 R4 2.84456 -0.00492 0.00000 -0.01594 -0.01606 2.82850 R5 2.76746 0.00914 0.00000 0.00264 0.00298 2.77044 R6 2.10099 -0.00104 0.00000 -0.00700 -0.00700 2.09399 R7 2.86841 0.00386 0.00000 0.00133 0.00166 2.87007 R8 3.50941 -0.01176 0.00000 0.10550 0.10521 3.61462 R9 2.80065 0.00182 0.00000 -0.00495 -0.00514 2.79552 R10 2.10284 -0.00099 0.00000 -0.00483 -0.00483 2.09801 R11 2.94260 -0.00489 0.00000 -0.01854 -0.01849 2.92411 R12 2.06309 0.00156 0.00000 0.00190 0.00190 2.06499 R13 2.79970 -0.00252 0.00000 -0.00728 -0.00745 2.79225 R14 2.05604 0.00110 0.00000 0.00302 0.00302 2.05906 R15 2.56847 0.00673 0.00000 0.03535 0.03559 2.60406 R16 2.06911 0.00120 0.00000 0.00317 0.00317 2.07229 R17 2.10413 0.00113 0.00000 -0.00301 -0.00301 2.10112 R18 2.13483 0.00281 0.00000 0.00424 0.00449 2.13932 R19 2.89834 0.01665 0.00000 0.01863 0.01876 2.91710 R20 3.96689 0.03952 0.00000 0.11827 0.11826 4.08515 R21 2.08085 0.00186 0.00000 0.00471 0.00471 2.08556 R22 2.17039 -0.01033 0.00000 -0.00432 -0.00432 2.16607 R23 2.67457 -0.00656 0.00000 -0.00498 -0.00488 2.66969 R24 2.31260 -0.00921 0.00000 -0.00472 -0.00466 2.30795 R25 2.63956 0.00027 0.00000 0.00699 0.00684 2.64640 R26 2.30938 0.00016 0.00000 0.00237 0.00237 2.31175 A1 2.06639 -0.01008 0.00000 -0.01490 -0.01541 2.05098 A2 1.39910 0.00972 0.00000 -0.06132 -0.06088 1.33822 A3 1.74148 0.00319 0.00000 -0.02090 -0.01992 1.72156 A4 2.15609 -0.00319 0.00000 0.00406 0.00139 2.15747 A5 1.75189 0.00677 0.00000 0.02847 0.02763 1.77952 A6 2.27491 -0.00696 0.00000 0.01734 0.01437 2.28928 A7 1.70360 0.00428 0.00000 -0.02679 -0.02688 1.67672 A8 1.82152 -0.00964 0.00000 -0.03541 -0.03460 1.78693 A9 2.08327 0.00081 0.00000 -0.00815 -0.00879 2.07448 A10 2.05631 0.00976 0.00000 0.04480 0.04398 2.10029 A11 1.90392 -0.01321 0.00000 -0.01544 -0.01608 1.88784 A12 1.89827 0.00842 0.00000 0.03680 0.03621 1.93448 A13 1.63557 -0.00020 0.00000 -0.01574 -0.01612 1.61945 A14 1.51399 0.02063 0.00000 0.01613 0.01630 1.53029 A15 1.81923 -0.00462 0.00000 -0.03986 -0.03973 1.77950 A16 2.04508 -0.00143 0.00000 0.01130 0.01144 2.05652 A17 2.17168 -0.00095 0.00000 0.00184 0.00070 2.17238 A18 2.02463 -0.00203 0.00000 0.00041 0.00028 2.02491 A19 1.55424 0.01958 0.00000 0.03060 0.03058 1.58482 A20 2.16821 -0.00056 0.00000 0.02346 0.02288 2.19109 A21 1.87342 -0.00355 0.00000 -0.00233 -0.00198 1.87144 A22 1.74232 -0.00335 0.00000 -0.06075 -0.06054 1.68177 A23 1.82332 0.00163 0.00000 -0.03941 -0.03983 1.78348 A24 2.14237 -0.00338 0.00000 0.01554 0.01242 2.15478 A25 2.20062 -0.00467 0.00000 -0.02037 -0.02053 2.18009 A26 1.82995 0.00677 0.00000 0.01542 0.01556 1.84552 A27 2.20872 -0.00100 0.00000 -0.00349 -0.00386 2.20486 A28 2.05017 -0.00086 0.00000 0.00476 0.00441 2.05458 A29 2.06925 -0.00144 0.00000 -0.01229 -0.01227 2.05697 A30 2.15762 0.00196 0.00000 0.00474 0.00476 2.16237 A31 1.86271 -0.00025 0.00000 -0.01754 -0.01771 1.84500 A32 2.03782 0.00071 0.00000 -0.00550 -0.00508 2.03273 A33 1.81670 -0.00127 0.00000 -0.00405 -0.00452 1.81217 A34 1.92492 0.00033 0.00000 -0.00572 -0.00618 1.91873 A35 2.04269 0.00265 0.00000 0.04227 0.04254 2.08522 A36 1.78390 -0.00209 0.00000 -0.00593 -0.00594 1.77796 A37 2.49471 -0.00132 0.00000 0.03932 0.03904 2.53375 A38 1.67231 0.00401 0.00000 0.00778 0.00762 1.67993 A39 1.97701 -0.00353 0.00000 -0.02944 -0.02994 1.94706 A40 2.17232 -0.00577 0.00000 0.00602 0.00617 2.17849 A41 2.08888 -0.00192 0.00000 -0.02535 -0.02552 2.06336 A42 1.47390 0.01763 0.00000 -0.00189 -0.00201 1.47189 A43 1.99421 -0.00227 0.00000 0.03621 0.03640 2.03061 A44 1.98244 -0.00594 0.00000 -0.02115 -0.02178 1.96066 A45 2.26882 0.00903 0.00000 0.01931 0.01835 2.28717 A46 2.01961 -0.00351 0.00000 -0.01001 -0.01117 2.00844 A47 1.93475 -0.00139 0.00000 -0.00960 -0.01075 1.92400 A48 2.31390 0.00180 0.00000 0.00809 0.00700 2.32090 A49 2.03174 -0.00007 0.00000 0.00761 0.00652 2.03826 A50 1.86756 0.00309 0.00000 0.01453 0.01478 1.88234 A51 0.97316 0.00076 0.00000 -0.00790 -0.00704 0.96612 D1 -1.03495 0.01055 0.00000 -0.02210 -0.02215 -1.05710 D2 3.13033 0.00140 0.00000 -0.04914 -0.04951 3.08082 D3 1.00674 -0.00232 0.00000 -0.06335 -0.06338 0.94335 D4 1.11060 0.01062 0.00000 -0.05220 -0.05229 1.05831 D5 -1.00730 0.00147 0.00000 -0.07924 -0.07965 -1.08695 D6 -3.13090 -0.00225 0.00000 -0.09345 -0.09352 3.05877 D7 -2.91142 0.00405 0.00000 -0.03776 -0.03739 -2.94881 D8 1.25386 -0.00510 0.00000 -0.06479 -0.06475 1.18911 D9 -0.86973 -0.00882 0.00000 -0.07901 -0.07863 -0.94836 D10 -0.15592 -0.00423 0.00000 0.03305 0.03289 -0.12303 D11 1.61133 0.00514 0.00000 -0.01687 -0.01691 1.59442 D12 -1.98623 -0.01195 0.00000 0.06482 0.06508 -1.92115 D13 -1.85233 -0.00796 0.00000 0.12452 0.12432 -1.72801 D14 -0.08507 0.00141 0.00000 0.07460 0.07451 -0.01056 D15 2.60055 -0.01569 0.00000 0.15629 0.15650 2.75705 D16 1.71462 0.00017 0.00000 0.02051 0.02050 1.73512 D17 -2.80131 0.00955 0.00000 -0.02941 -0.02930 -2.83061 D18 -0.11568 -0.00755 0.00000 0.05228 0.05269 -0.06300 D19 2.28516 -0.00137 0.00000 -0.07156 -0.07196 2.21320 D20 -0.67872 0.00223 0.00000 0.01504 0.01463 -0.66409 D21 0.16499 0.00621 0.00000 -0.05795 -0.05753 0.10746 D22 -2.79888 0.00981 0.00000 0.02865 0.02906 -2.76982 D23 -2.50839 0.01337 0.00000 -0.16798 -0.16858 -2.67698 D24 0.81092 0.01697 0.00000 -0.08138 -0.08199 0.72893 D25 -1.86589 -0.00117 0.00000 0.02475 0.02502 -1.84087 D26 0.97666 0.00270 0.00000 -0.00250 -0.00215 0.97451 D27 0.06621 -0.00659 0.00000 -0.01821 -0.01889 0.04732 D28 2.90877 -0.00272 0.00000 -0.04546 -0.04606 2.86271 D29 2.24037 0.00102 0.00000 0.05395 0.05390 2.29427 D30 -1.20027 0.00489 0.00000 0.02671 0.02674 -1.17353 D31 -0.30346 -0.00095 0.00000 0.04005 0.03969 -0.26377 D32 1.89307 -0.00232 0.00000 0.00217 0.00207 1.89514 D33 -1.82620 -0.02471 0.00000 0.03661 0.03644 -1.78976 D34 1.63072 -0.00466 0.00000 -0.01053 -0.01074 1.61997 D35 -2.45594 -0.00602 0.00000 -0.04841 -0.04837 -2.50430 D36 0.10797 -0.02841 0.00000 -0.01396 -0.01399 0.09398 D37 -2.38839 0.00441 0.00000 0.06271 0.06255 -2.32584 D38 -0.19185 0.00305 0.00000 0.02484 0.02493 -0.16693 D39 2.37206 -0.01934 0.00000 0.05928 0.05930 2.43136 D40 1.22569 0.00249 0.00000 -0.02447 -0.02484 1.20085 D41 -0.94929 -0.00050 0.00000 -0.04844 -0.04737 -0.99667 D42 3.10490 0.00412 0.00000 -0.02131 -0.02225 3.08266 D43 -3.01466 0.00196 0.00000 -0.01195 -0.01233 -3.02699 D44 1.09355 -0.00103 0.00000 -0.03592 -0.03487 1.05868 D45 -1.13544 0.00359 0.00000 -0.00879 -0.00974 -1.14518 D46 -0.98982 0.00483 0.00000 -0.00983 -0.01057 -1.00039 D47 3.11839 0.00184 0.00000 -0.03380 -0.03311 3.08528 D48 0.88940 0.00646 0.00000 -0.00668 -0.00799 0.88142 D49 -1.57246 0.01837 0.00000 -0.00570 -0.00579 -1.57825 D50 1.45452 0.01538 0.00000 -0.03123 -0.03126 1.42326 D51 -3.11260 -0.00467 0.00000 -0.01635 -0.01631 -3.12891 D52 -0.08561 -0.00766 0.00000 -0.04187 -0.04178 -0.12740 D53 0.34865 0.01213 0.00000 -0.06694 -0.06706 0.28159 D54 -2.90755 0.00913 0.00000 -0.09247 -0.09253 -3.00008 D55 -2.18852 -0.01269 0.00000 0.06129 0.06100 -2.12753 D56 -0.02693 -0.01195 0.00000 0.03570 0.03554 0.00861 D57 1.92369 -0.01497 0.00000 0.02329 0.02312 1.94680 D58 2.26618 -0.00844 0.00000 0.11171 0.11152 2.37770 D59 -1.85541 -0.00769 0.00000 0.08611 0.08606 -1.76935 D60 0.09521 -0.01071 0.00000 0.07371 0.07364 0.16884 D61 -0.55913 0.00809 0.00000 0.05985 0.05975 -0.49937 D62 1.60247 0.00883 0.00000 0.03426 0.03429 1.63676 D63 -2.73010 0.00581 0.00000 0.02185 0.02187 -2.70823 D64 0.03845 0.00658 0.00000 -0.03689 -0.03669 0.00177 D65 3.09489 0.01171 0.00000 0.05630 0.05622 -3.13207 D66 -1.59503 -0.01419 0.00000 -0.05644 -0.05607 -1.65109 D67 1.46140 -0.00906 0.00000 0.03675 0.03685 1.49825 D68 2.73238 -0.00930 0.00000 0.04595 0.04666 2.77903 D69 -0.49438 -0.00417 0.00000 0.13915 0.13957 -0.35481 D70 0.17526 -0.00323 0.00000 0.02033 0.02020 0.19546 D71 -2.84541 0.00018 0.00000 0.04847 0.04855 -2.79686 D72 3.01597 -0.00016 0.00000 -0.01090 -0.01119 3.00478 D73 -0.00470 0.00325 0.00000 0.01724 0.01716 0.01246 D74 1.53147 -0.00266 0.00000 0.01959 0.01944 1.55091 D75 -2.62227 -0.00219 0.00000 -0.01292 -0.01291 -2.63518 D76 -0.43783 -0.00012 0.00000 0.03072 0.03085 -0.40698 D77 -0.87657 -0.00382 0.00000 -0.05419 -0.05459 -0.93116 D78 -2.98865 -0.00147 0.00000 -0.01163 -0.01205 -3.00071 D79 1.29055 -0.00881 0.00000 -0.04862 -0.04885 1.24170 D80 -2.92672 -0.00407 0.00000 -0.05258 -0.05262 -2.97934 D81 1.24439 -0.00172 0.00000 -0.01002 -0.01009 1.23430 D82 -0.75959 -0.00906 0.00000 -0.04701 -0.04689 -0.80648 D83 1.25193 -0.00445 0.00000 -0.06451 -0.06456 1.18737 D84 -0.86015 -0.00210 0.00000 -0.02195 -0.02202 -0.88217 D85 -2.86413 -0.00944 0.00000 -0.05894 -0.05882 -2.92296 D86 -1.60677 0.01164 0.00000 -0.06068 -0.06107 -1.66784 D87 -0.15090 -0.00210 0.00000 0.04005 0.03908 -0.11183 D88 2.83980 -0.00374 0.00000 -0.03006 -0.02931 2.81049 D89 1.61991 0.00027 0.00000 -0.03577 -0.03665 1.58326 D90 -1.34088 0.00410 0.00000 0.05318 0.05260 -1.28828 D91 0.06465 -0.00252 0.00000 0.00098 0.00108 0.06573 D92 -3.00696 -0.00685 0.00000 -0.07581 -0.07526 -3.08222 Item Value Threshold Converged? Maximum Force 0.039520 0.000450 NO RMS Force 0.008236 0.000300 NO Maximum Displacement 0.163400 0.001800 NO RMS Displacement 0.036230 0.001200 NO Predicted change in Energy= 7.557819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200949 -0.504215 0.648802 2 6 0 0.477919 0.039943 2.426920 3 6 0 1.013181 1.637262 0.606750 4 6 0 0.201235 0.347329 -0.548901 5 1 0 0.360621 -1.382417 0.984133 6 1 0 1.077643 0.181867 -1.180271 7 6 0 1.900282 -0.088814 2.095831 8 1 0 2.548341 -0.897210 2.433118 9 6 0 2.101473 0.712753 0.993144 10 1 0 2.954611 0.612270 0.311525 11 1 0 1.168373 2.275079 -0.288622 12 1 0 -0.008303 -0.692636 3.101297 13 6 0 -0.167457 2.032730 1.525480 14 1 0 -0.288864 3.131215 1.403697 15 1 0 -1.153699 1.511605 1.332190 16 6 0 0.229338 1.460532 2.903176 17 1 0 -0.517003 1.491125 3.715605 18 1 0 1.011458 2.298462 2.899114 19 6 0 -1.637340 -0.124746 0.830798 20 6 0 -1.010467 1.058043 -1.007114 21 8 0 -2.104418 0.719891 -0.200833 22 8 0 -2.372681 -0.210740 1.802129 23 8 0 -1.221299 1.842916 -1.921474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.979564 0.000000 3 C 2.462074 2.480112 0.000000 4 C 1.523605 3.004422 1.912776 0.000000 5 H 1.095010 2.029409 3.112349 2.316813 0.000000 6 H 2.334741 3.659459 2.305596 1.092748 2.765095 7 C 2.584884 1.466054 2.446150 3.173577 2.297789 8 H 3.301034 2.272651 3.480788 3.993773 2.668539 9 C 2.626924 2.268108 1.479323 2.474337 2.724038 10 H 3.364202 3.307032 2.215156 2.896827 3.340653 11 H 3.237018 3.584233 1.110219 2.172399 3.955963 12 H 2.467256 1.108092 3.562951 3.801234 2.257053 13 C 2.684358 2.280417 1.547373 2.698067 3.497878 14 H 3.714021 3.345281 2.135964 3.435529 4.579383 15 H 2.332012 2.454872 2.288541 2.594202 3.284764 16 C 3.021189 1.518778 2.432943 3.627236 3.432539 17 H 3.672405 2.180942 3.468111 4.473270 4.060592 18 H 3.793262 2.368236 2.385816 4.043784 4.199954 19 C 1.496776 2.655004 3.190632 2.346653 2.365819 20 C 2.416201 3.878712 2.652396 1.477597 3.435229 21 O 2.417335 3.746448 3.348609 2.361353 3.449676 22 O 2.476431 2.929014 4.038329 3.530414 3.084297 23 O 3.627183 5.004656 3.380401 2.478778 4.620368 6 7 8 9 10 6 H 0.000000 7 C 3.388635 0.000000 8 H 4.047709 1.089609 0.000000 9 C 2.460447 1.378009 2.205720 0.000000 10 H 2.435921 2.187894 2.635289 1.096607 0.000000 11 H 2.277016 3.436466 4.401772 2.225862 2.513116 12 H 4.502873 2.240147 2.650423 3.297057 4.273695 13 C 3.506716 3.016918 4.096817 2.678388 3.638502 14 H 4.152456 3.954744 5.033652 3.425087 4.249477 15 H 3.613799 3.531471 4.551871 3.368866 4.327675 16 C 4.362241 2.417506 3.340311 2.777100 3.855297 17 H 5.312876 3.311063 4.092096 3.856692 4.940875 18 H 4.596274 2.671022 3.576518 2.708381 3.648932 19 C 3.392572 3.757176 4.547973 3.834904 4.679621 20 C 2.271094 4.406360 5.321967 3.715431 4.202305 21 O 3.372578 4.686821 5.585775 4.372087 5.086046 22 O 4.577508 4.284779 5.008577 4.639542 5.592789 23 O 2.931484 5.441929 6.378162 4.562136 4.892750 11 12 13 14 15 11 H 0.000000 12 H 4.656549 0.000000 13 C 2.265864 3.152166 0.000000 14 H 2.391747 4.193137 1.111864 0.000000 15 H 2.932906 3.049648 1.132080 1.837441 0.000000 16 C 3.425324 2.175284 1.543665 2.303942 2.093656 17 H 4.414624 2.324858 2.283017 2.843740 2.467077 18 H 3.191681 3.166616 1.829569 2.149555 2.786090 19 C 3.858016 2.851566 2.701452 3.570418 1.778468 20 C 2.597065 4.576926 2.841604 3.260486 2.387169 21 O 3.624566 4.158485 2.907838 3.418368 1.969984 22 O 4.805163 2.740501 3.157959 3.958498 2.161766 23 O 2.926346 5.755747 3.609447 3.685908 3.271187 16 17 18 19 20 16 C 0.000000 17 H 1.103631 0.000000 18 H 1.146235 1.911712 0.000000 19 C 3.208169 3.491176 4.143187 0.000000 20 C 4.121830 4.768138 4.570059 2.273737 0.000000 21 O 3.953459 4.295716 4.670143 1.412740 1.400416 22 O 3.282675 3.162479 4.353374 1.221313 3.370057 23 O 5.052505 5.691788 5.332053 3.408781 1.223328 21 22 23 21 O 0.000000 22 O 2.224836 0.000000 23 O 2.236446 4.405497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047768 0.299240 -1.185753 2 6 0 -1.734340 0.727023 -0.241746 3 6 0 -0.594378 -1.310296 0.595376 4 6 0 0.645299 -1.010151 -0.830046 5 1 0 -0.773938 0.399258 -1.999215 6 1 0 0.488110 -1.968528 -1.330948 7 6 0 -2.475795 -0.448311 -0.708810 8 1 0 -3.254068 -0.432178 -1.471226 9 6 0 -1.720789 -1.539091 -0.335885 10 1 0 -1.818238 -2.533566 -0.787625 11 1 0 0.022724 -2.185796 0.887388 12 1 0 -1.977373 1.734407 -0.634148 13 6 0 -0.412056 -0.035085 1.452675 14 1 0 -0.114183 -0.391481 2.462870 15 1 0 0.337778 0.724125 1.074581 16 6 0 -1.746070 0.721511 1.276977 17 1 0 -1.824050 1.743726 1.685629 18 1 0 -2.177556 -0.119694 1.925089 19 6 0 0.840260 1.308815 -0.528103 20 6 0 1.882850 -0.665888 -0.099810 21 8 0 2.002829 0.724073 0.021756 22 8 0 0.626182 2.460047 -0.181058 23 8 0 2.779428 -1.341230 0.386597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588990 0.8761901 0.6980014 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2766520813 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.020956 0.000622 0.005936 Ang= -2.50 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) = 0.686996082202E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0015 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 -0.002563833 0.027342046 0.009041135 2 6 0.019338808 -0.011373877 0.043977587 3 6 -0.030170819 -0.034024329 -0.056683166 4 6 0.019684465 0.015486553 0.077602698 5 1 -0.019134347 -0.020159194 -0.025353471 6 1 -0.008752393 -0.012483700 -0.008834217 7 6 -0.012715667 0.010764732 -0.047291244 8 1 0.001561561 0.002836573 0.003726298 9 6 0.008607989 0.015452019 0.022917154 10 1 0.003680445 0.006101356 0.004602896 11 1 0.010840637 0.015432475 0.014612843 12 1 0.000513394 -0.003617476 -0.006729450 13 6 0.015868157 0.004935096 -0.009185464 14 1 -0.003488865 0.002254750 0.009060246 15 1 0.012727602 0.037190919 0.001195614 16 6 -0.016167065 0.027348918 -0.055286199 17 1 0.000223410 0.004997359 0.001030640 18 1 0.015808063 -0.029021473 0.040199775 19 6 0.004838892 -0.024623393 0.002546718 20 6 -0.000438856 -0.010176240 -0.017011923 21 8 -0.003058870 -0.009322935 -0.009807682 22 8 -0.016171969 -0.014342891 0.001822763 23 8 -0.001030739 -0.000997289 0.003846450 ------------------------------------------------------------------- Cartesian Forces: Max 0.077602698 RMS 0.021373702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033991126 RMS 0.007274230 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01801 0.00318 0.00866 0.01011 0.01176 Eigenvalues --- 0.01349 0.01731 0.01860 0.02011 0.02312 Eigenvalues --- 0.02665 0.02746 0.02955 0.03524 0.03797 Eigenvalues --- 0.03994 0.04463 0.05238 0.05648 0.06244 Eigenvalues --- 0.06656 0.06772 0.07204 0.07535 0.07740 Eigenvalues --- 0.07916 0.08560 0.09174 0.10383 0.11230 Eigenvalues --- 0.12190 0.13390 0.13902 0.14628 0.15629 Eigenvalues --- 0.16022 0.16096 0.18812 0.20469 0.21690 Eigenvalues --- 0.22227 0.24993 0.26056 0.30884 0.31298 Eigenvalues --- 0.33068 0.33899 0.34198 0.34215 0.34295 Eigenvalues --- 0.34346 0.34411 0.34973 0.35665 0.35810 Eigenvalues --- 0.35917 0.37234 0.40034 0.40536 0.63817 Eigenvalues --- 0.69154 0.87562 1.082341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.46614 0.36285 -0.24864 0.24297 -0.23040 D13 D39 D58 D69 D17 1 0.18790 0.15147 0.14280 0.14225 -0.13509 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11782 0.46614 -0.04868 -0.01801 2 R2 -0.10448 -0.05802 0.01352 0.00318 3 R3 0.00819 -0.01708 -0.01661 0.00866 4 R4 -0.01234 0.00335 -0.00340 0.01011 5 R5 0.08178 -0.02796 -0.00225 0.01176 6 R6 0.00969 -0.01353 0.02852 0.01349 7 R7 0.02289 -0.02206 0.00481 0.01731 8 R8 -0.10056 0.36285 -0.01239 0.01860 9 R9 0.02008 -0.04097 -0.00896 0.02011 10 R10 0.00998 -0.00927 0.00517 0.02312 11 R11 0.00436 -0.00232 -0.01242 0.02665 12 R12 0.00789 -0.00846 -0.00757 0.02746 13 R13 -0.00741 0.00260 0.00230 0.02955 14 R14 0.00483 0.00239 -0.00526 0.03524 15 R15 -0.05550 0.02259 0.01313 0.03797 16 R16 0.00577 0.00050 0.02002 0.03994 17 R17 0.01030 -0.00104 -0.00172 0.04463 18 R18 0.00972 -0.00595 0.00038 0.05238 19 R19 0.00877 -0.00936 0.01664 0.05648 20 R20 0.57892 -0.02473 -0.00743 0.06244 21 R21 0.00919 0.00195 -0.00015 0.06656 22 R22 0.01508 0.02009 -0.01385 0.06772 23 R23 -0.01302 0.02783 -0.00989 0.07204 24 R24 -0.00333 0.02272 0.00631 0.07535 25 R25 -0.01364 0.00843 -0.00322 0.07740 26 R26 -0.00837 0.00327 0.00023 0.07916 27 A1 -0.09068 0.02637 -0.00783 0.08560 28 A2 0.05054 -0.12707 -0.00641 0.09174 29 A3 0.02292 -0.06582 0.00524 0.10383 30 A4 -0.00880 0.01845 0.00119 0.11230 31 A5 0.05807 0.00825 0.01108 0.12190 32 A6 -0.05607 0.04479 -0.00347 0.13390 33 A7 0.02962 -0.07540 0.02406 0.13902 34 A8 -0.08262 -0.02579 0.00557 0.14628 35 A9 0.01287 -0.00308 0.02211 0.15629 36 A10 0.07051 0.02154 0.01775 0.16022 37 A11 -0.07323 0.05328 0.01953 0.16096 38 A12 0.04569 0.01386 0.02631 0.18812 39 A13 -0.02132 -0.02460 0.01866 0.20469 40 A14 0.11479 -0.09282 0.01048 0.21690 41 A15 -0.01951 -0.00101 -0.00655 0.22227 42 A16 -0.00604 0.00875 -0.00179 0.24993 43 A17 -0.00377 0.00622 0.00745 0.26056 44 A18 -0.00724 0.01467 -0.00204 0.30884 45 A19 0.15794 -0.06383 0.00241 0.31298 46 A20 0.00101 0.02301 -0.00407 0.33068 47 A21 -0.02110 0.02013 -0.00133 0.33899 48 A22 -0.04654 -0.06215 -0.00145 0.34198 49 A23 0.00620 -0.03455 -0.00227 0.34215 50 A24 -0.01949 0.01994 0.00203 0.34295 51 A25 -0.05102 -0.00099 -0.00037 0.34346 52 A26 0.04948 -0.01170 -0.00288 0.34411 53 A27 0.00511 -0.00436 0.00513 0.34973 54 A28 -0.00153 0.01501 0.00401 0.35665 55 A29 -0.00799 -0.00684 0.00044 0.35810 56 A30 0.00750 -0.01002 0.00298 0.35917 57 A31 -0.01502 -0.00005 0.00414 0.37234 58 A32 0.01840 -0.02866 -0.00170 0.40034 59 A33 -0.00512 0.00737 -0.00395 0.40536 60 A34 -0.00119 -0.00312 0.00109 0.63817 61 A35 0.01281 0.01790 -0.00510 0.69154 62 A36 -0.00697 0.00534 -0.00259 0.87562 63 A37 -0.09110 0.08518 0.00500 1.08234 64 A38 0.05954 -0.01510 0.000001000.00000 65 A39 0.00548 -0.01381 0.000001000.00000 66 A40 0.08721 0.01915 0.000001000.00000 67 A41 0.05455 -0.00655 0.000001000.00000 68 A42 -0.17439 -0.06045 0.000001000.00000 69 A43 -0.04867 0.04179 0.000001000.00000 70 A44 -0.05362 -0.00940 0.000001000.00000 71 A45 0.07130 0.01242 0.000001000.00000 72 A46 -0.01390 0.00087 0.000001000.00000 73 A47 0.00071 -0.01086 0.000001000.00000 74 A48 0.01739 0.00742 0.000001000.00000 75 A49 -0.01813 0.00328 0.000001000.00000 76 A50 0.01297 -0.00860 0.000001000.00000 77 A51 -0.01290 0.01917 0.000001000.00000 78 D1 0.06675 -0.06457 0.000001000.00000 79 D2 0.00454 -0.05553 0.000001000.00000 80 D3 0.00302 -0.05114 0.000001000.00000 81 D4 0.07684 -0.10188 0.000001000.00000 82 D5 0.01463 -0.09284 0.000001000.00000 83 D6 0.01311 -0.08845 0.000001000.00000 84 D7 0.01495 -0.04361 0.000001000.00000 85 D8 -0.04726 -0.03457 0.000001000.00000 86 D9 -0.04878 -0.03018 0.000001000.00000 87 D10 -0.01847 0.04844 0.000001000.00000 88 D11 0.03856 -0.07177 0.000001000.00000 89 D12 -0.07394 0.10352 0.000001000.00000 90 D13 -0.01838 0.18790 0.000001000.00000 91 D14 0.03866 0.06769 0.000001000.00000 92 D15 -0.07385 0.24297 0.000001000.00000 93 D16 0.00994 -0.01488 0.000001000.00000 94 D17 0.06698 -0.13509 0.000001000.00000 95 D18 -0.04553 0.04020 0.000001000.00000 96 D19 -0.03629 -0.00481 0.000001000.00000 97 D20 -0.04862 -0.02305 0.000001000.00000 98 D21 0.03512 -0.01328 0.000001000.00000 99 D22 0.02279 -0.03152 0.000001000.00000 100 D23 0.05074 -0.23040 0.000001000.00000 101 D24 0.03841 -0.24864 0.000001000.00000 102 D25 0.01580 0.05150 0.000001000.00000 103 D26 0.03092 -0.00054 0.000001000.00000 104 D27 -0.04245 -0.02192 0.000001000.00000 105 D28 -0.02733 -0.07397 0.000001000.00000 106 D29 0.01286 0.07151 0.000001000.00000 107 D30 0.02798 0.01946 0.000001000.00000 108 D31 -0.05014 0.04309 0.000001000.00000 109 D32 0.04715 0.02186 0.000001000.00000 110 D33 0.11471 0.12581 0.000001000.00000 111 D34 -0.05640 -0.01670 0.000001000.00000 112 D35 0.04089 -0.03793 0.000001000.00000 113 D36 0.10845 0.06602 0.000001000.00000 114 D37 0.01447 0.06875 0.000001000.00000 115 D38 0.11175 0.04752 0.000001000.00000 116 D39 0.17931 0.15147 0.000001000.00000 117 D40 0.00969 -0.02438 0.000001000.00000 118 D41 -0.01010 -0.03212 0.000001000.00000 119 D42 0.02509 -0.02138 0.000001000.00000 120 D43 0.00793 -0.01825 0.000001000.00000 121 D44 -0.01186 -0.02600 0.000001000.00000 122 D45 0.02334 -0.01526 0.000001000.00000 123 D46 0.02417 -0.02334 0.000001000.00000 124 D47 0.00438 -0.03108 0.000001000.00000 125 D48 0.03957 -0.02034 0.000001000.00000 126 D49 0.12896 -0.09812 0.000001000.00000 127 D50 0.11445 -0.11287 0.000001000.00000 128 D51 0.01055 0.01953 0.000001000.00000 129 D52 -0.00396 0.00477 0.000001000.00000 130 D53 0.08824 -0.11576 0.000001000.00000 131 D54 0.07374 -0.13051 0.000001000.00000 132 D55 -0.15425 0.11317 0.000001000.00000 133 D56 -0.15539 0.09049 0.000001000.00000 134 D57 -0.15864 0.08851 0.000001000.00000 135 D58 -0.11137 0.14280 0.000001000.00000 136 D59 -0.11250 0.12013 0.000001000.00000 137 D60 -0.11575 0.11815 0.000001000.00000 138 D61 -0.03509 0.01052 0.000001000.00000 139 D62 -0.03623 -0.01215 0.000001000.00000 140 D63 -0.03947 -0.01413 0.000001000.00000 141 D64 0.04076 -0.05735 0.000001000.00000 142 D65 0.04585 -0.02932 0.000001000.00000 143 D66 -0.12589 0.01772 0.000001000.00000 144 D67 -0.12081 0.04575 0.000001000.00000 145 D68 -0.06338 0.11422 0.000001000.00000 146 D69 -0.05829 0.14225 0.000001000.00000 147 D70 -0.00243 0.01907 0.000001000.00000 148 D71 0.01444 0.03433 0.000001000.00000 149 D72 -0.00059 -0.03315 0.000001000.00000 150 D73 0.01627 -0.01789 0.000001000.00000 151 D74 -0.10498 0.00856 0.000001000.00000 152 D75 -0.11275 -0.01427 0.000001000.00000 153 D76 -0.10242 0.00874 0.000001000.00000 154 D77 0.02820 -0.03085 0.000001000.00000 155 D78 -0.04113 -0.00130 0.000001000.00000 156 D79 0.10204 -0.01480 0.000001000.00000 157 D80 0.04408 -0.04661 0.000001000.00000 158 D81 -0.02525 -0.01705 0.000001000.00000 159 D82 0.11792 -0.03055 0.000001000.00000 160 D83 0.04356 -0.05734 0.000001000.00000 161 D84 -0.02576 -0.02778 0.000001000.00000 162 D85 0.11741 -0.04129 0.000001000.00000 163 D86 0.21184 -0.10347 0.000001000.00000 164 D87 -0.00894 -0.02049 0.000001000.00000 165 D88 0.01650 -0.00315 0.000001000.00000 166 D89 0.05902 -0.03783 0.000001000.00000 167 D90 0.05070 -0.05530 0.000001000.00000 168 D91 -0.01733 0.04868 0.000001000.00000 169 D92 -0.02133 0.02574 0.000001000.00000 RFO step: Lambda0=4.050195255D-02 Lambda=-5.42545046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.02878968 RMS(Int)= 0.00082729 Iteration 2 RMS(Cart)= 0.00066714 RMS(Int)= 0.00041139 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00041139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74083 -0.00022 0.00000 0.19555 0.19540 3.93623 R2 2.87920 -0.01641 0.00000 -0.06862 -0.06834 2.81085 R3 2.06927 -0.00141 0.00000 -0.00622 -0.00622 2.06305 R4 2.82850 -0.00479 0.00000 -0.01598 -0.01560 2.81289 R5 2.77044 -0.00135 0.00000 -0.00524 -0.00492 2.76552 R6 2.09399 -0.00193 0.00000 -0.00957 -0.00957 2.08442 R7 2.87007 0.00080 0.00000 -0.00037 -0.00053 2.86955 R8 3.61462 -0.00717 0.00000 0.11073 0.11109 3.72571 R9 2.79552 -0.00579 0.00000 -0.02157 -0.02187 2.77364 R10 2.09801 -0.00140 0.00000 -0.00566 -0.00566 2.09235 R11 2.92411 -0.00263 0.00000 -0.01048 -0.01055 2.91356 R12 2.06499 -0.00003 0.00000 -0.00067 -0.00067 2.06432 R13 2.79225 0.00028 0.00000 0.00247 0.00243 2.79469 R14 2.05906 -0.00002 0.00000 0.00019 0.00019 2.05925 R15 2.60406 -0.01418 0.00000 -0.02982 -0.02975 2.57431 R16 2.07229 -0.00056 0.00000 -0.00125 -0.00125 2.07103 R17 2.10112 0.00162 0.00000 -0.00085 -0.00085 2.10027 R18 2.13932 -0.00109 0.00000 -0.00538 -0.00546 2.13387 R19 2.91710 0.00657 0.00000 -0.01245 -0.01269 2.90442 R20 4.08515 0.03399 0.00000 0.11049 0.11057 4.19571 R21 2.08556 0.00075 0.00000 0.00273 0.00273 2.08829 R22 2.16607 -0.01057 0.00000 -0.01843 -0.01843 2.14764 R23 2.66969 0.00047 0.00000 0.00501 0.00482 2.67451 R24 2.30795 -0.00079 0.00000 0.00141 0.00135 2.30930 R25 2.64640 -0.00215 0.00000 -0.00121 -0.00152 2.64488 R26 2.31175 -0.00334 0.00000 -0.00268 -0.00268 2.30907 A1 2.05098 -0.00818 0.00000 -0.01441 -0.01464 2.03634 A2 1.33822 0.00880 0.00000 -0.04531 -0.04515 1.29307 A3 1.72156 0.00233 0.00000 -0.02498 -0.02430 1.69726 A4 2.15747 -0.00283 0.00000 0.00281 0.00098 2.15846 A5 1.77952 0.00531 0.00000 0.01709 0.01642 1.79593 A6 2.28928 -0.00493 0.00000 0.01315 0.01077 2.30005 A7 1.67672 -0.00025 0.00000 -0.03692 -0.03667 1.64004 A8 1.78693 -0.00810 0.00000 -0.04136 -0.04019 1.74674 A9 2.07448 0.00377 0.00000 0.00033 -0.00021 2.07427 A10 2.10029 0.00860 0.00000 0.04310 0.04144 2.14173 A11 1.88784 -0.00843 0.00000 -0.00036 -0.00093 1.88691 A12 1.93448 0.00476 0.00000 0.02684 0.02585 1.96032 A13 1.61945 -0.00069 0.00000 -0.00912 -0.00915 1.61030 A14 1.53029 0.01560 0.00000 0.01381 0.01380 1.54409 A15 1.77950 0.00018 0.00000 -0.00513 -0.00510 1.77440 A16 2.05652 -0.00086 0.00000 0.00154 0.00174 2.05826 A17 2.17238 -0.00209 0.00000 -0.00280 -0.00301 2.16937 A18 2.02491 -0.00069 0.00000 0.00183 0.00184 2.02675 A19 1.58482 0.01334 0.00000 0.01455 0.01465 1.59947 A20 2.19109 -0.00092 0.00000 0.01287 0.01252 2.20361 A21 1.87144 -0.00070 0.00000 0.00578 0.00613 1.87757 A22 1.68177 -0.00085 0.00000 -0.03940 -0.03929 1.64249 A23 1.78348 0.00392 0.00000 -0.00633 -0.00653 1.77696 A24 2.15478 -0.00424 0.00000 -0.00414 -0.00503 2.14975 A25 2.18009 -0.00247 0.00000 -0.00824 -0.00829 2.17180 A26 1.84552 0.00710 0.00000 0.01318 0.01344 1.85896 A27 2.20486 -0.00306 0.00000 -0.00859 -0.00887 2.19599 A28 2.05458 0.00157 0.00000 0.01027 0.01001 2.06459 A29 2.05697 -0.00057 0.00000 -0.00388 -0.00383 2.05315 A30 2.16237 -0.00127 0.00000 -0.00824 -0.00814 2.15423 A31 1.84500 0.00373 0.00000 0.01388 0.01386 1.85886 A32 2.03273 -0.00210 0.00000 -0.01580 -0.01580 2.01693 A33 1.81217 -0.00172 0.00000 -0.00238 -0.00240 1.80977 A34 1.91873 0.00025 0.00000 -0.00266 -0.00257 1.91616 A35 2.08522 -0.00167 0.00000 0.00120 0.00125 2.08647 A36 1.77796 0.00094 0.00000 0.00370 0.00355 1.78151 A37 2.53375 -0.00166 0.00000 0.03291 0.03312 2.56687 A38 1.67993 0.00142 0.00000 0.00336 0.00323 1.68316 A39 1.94706 -0.00003 0.00000 -0.00668 -0.00700 1.94007 A40 2.17849 -0.00739 0.00000 -0.03540 -0.03640 2.14209 A41 2.06336 -0.00115 0.00000 -0.01645 -0.01629 2.04707 A42 1.47189 0.01898 0.00000 0.05610 0.05717 1.52906 A43 2.03061 -0.00388 0.00000 0.01445 0.01390 2.04452 A44 1.96066 -0.00340 0.00000 -0.00921 -0.00865 1.95201 A45 2.28717 0.00579 0.00000 0.01457 0.01406 2.30123 A46 2.00844 -0.00223 0.00000 -0.00142 -0.00165 2.00679 A47 1.92400 -0.00034 0.00000 -0.00670 -0.00675 1.91725 A48 2.32090 0.00247 0.00000 0.00958 0.00951 2.33041 A49 2.03826 -0.00214 0.00000 -0.00302 -0.00308 2.03518 A50 1.88234 -0.00154 0.00000 -0.00769 -0.00792 1.87442 A51 0.96612 0.00226 0.00000 -0.00028 -0.00011 0.96601 D1 -1.05710 0.00855 0.00000 -0.01633 -0.01602 -1.07312 D2 3.08082 0.00171 0.00000 -0.03865 -0.03902 3.04181 D3 0.94335 -0.00034 0.00000 -0.04082 -0.04073 0.90263 D4 1.05831 0.00914 0.00000 -0.03481 -0.03479 1.02352 D5 -1.08695 0.00230 0.00000 -0.05712 -0.05779 -1.14474 D6 3.05877 0.00025 0.00000 -0.05929 -0.05950 2.99927 D7 -2.94881 0.00363 0.00000 -0.01666 -0.01631 -2.96513 D8 1.18911 -0.00321 0.00000 -0.03897 -0.03931 1.14980 D9 -0.94836 -0.00526 0.00000 -0.04114 -0.04102 -0.98938 D10 -0.12303 -0.00304 0.00000 0.02219 0.02177 -0.10126 D11 1.59442 0.00546 0.00000 -0.01438 -0.01477 1.57965 D12 -1.92115 -0.01138 0.00000 0.02367 0.02328 -1.89787 D13 -1.72801 -0.00752 0.00000 0.09023 0.08996 -1.63805 D14 -0.01056 0.00098 0.00000 0.05366 0.05342 0.04286 D15 2.75705 -0.01586 0.00000 0.09171 0.09147 2.84852 D16 1.73512 -0.00012 0.00000 -0.00254 -0.00272 1.73240 D17 -2.83061 0.00838 0.00000 -0.03911 -0.03926 -2.86987 D18 -0.06300 -0.00846 0.00000 -0.00106 -0.00121 -0.06421 D19 2.21320 0.00106 0.00000 -0.01363 -0.01381 2.19939 D20 -0.66409 0.00088 0.00000 -0.03169 -0.03177 -0.69586 D21 0.10746 0.00739 0.00000 0.00496 0.00518 0.11264 D22 -2.76982 0.00721 0.00000 -0.01310 -0.01278 -2.78260 D23 -2.67698 0.01477 0.00000 -0.09537 -0.09597 -2.77295 D24 0.72893 0.01460 0.00000 -0.11343 -0.11394 0.61499 D25 -1.84087 0.00022 0.00000 0.02538 0.02555 -1.81533 D26 0.97451 0.00459 0.00000 0.01347 0.01351 0.98802 D27 0.04732 -0.00703 0.00000 -0.03509 -0.03599 0.01133 D28 2.86271 -0.00266 0.00000 -0.04700 -0.04803 2.81468 D29 2.29427 -0.00097 0.00000 0.04214 0.04239 2.33666 D30 -1.17353 0.00341 0.00000 0.03023 0.03035 -1.14318 D31 -0.26377 -0.00027 0.00000 0.02863 0.02853 -0.23524 D32 1.89514 -0.00082 0.00000 0.00899 0.00895 1.90409 D33 -1.78976 -0.02384 0.00000 -0.03940 -0.03890 -1.82866 D34 1.61997 -0.00439 0.00000 -0.01781 -0.01800 1.60197 D35 -2.50430 -0.00494 0.00000 -0.03745 -0.03758 -2.54188 D36 0.09398 -0.02796 0.00000 -0.08583 -0.08543 0.00856 D37 -2.32584 0.00401 0.00000 0.06211 0.06183 -2.26401 D38 -0.16693 0.00346 0.00000 0.04247 0.04226 -0.12467 D39 2.43136 -0.01957 0.00000 -0.00591 -0.00559 2.42576 D40 1.20085 0.00066 0.00000 -0.01513 -0.01557 1.18528 D41 -0.99667 -0.00029 0.00000 -0.02643 -0.02642 -1.02309 D42 3.08266 0.00336 0.00000 -0.00637 -0.00650 3.07615 D43 -3.02699 0.00034 0.00000 -0.01294 -0.01325 -3.04024 D44 1.05868 -0.00062 0.00000 -0.02424 -0.02410 1.03458 D45 -1.14518 0.00304 0.00000 -0.00418 -0.00418 -1.14937 D46 -1.00039 0.00301 0.00000 -0.00838 -0.00872 -1.00911 D47 3.08528 0.00206 0.00000 -0.01968 -0.01957 3.06571 D48 0.88142 0.00571 0.00000 0.00038 0.00035 0.88176 D49 -1.57825 0.01313 0.00000 -0.00474 -0.00470 -1.58295 D50 1.42326 0.01094 0.00000 -0.01933 -0.01945 1.40381 D51 -3.12891 -0.00413 0.00000 -0.01562 -0.01554 3.13874 D52 -0.12740 -0.00631 0.00000 -0.03021 -0.03029 -0.15768 D53 0.28159 0.01231 0.00000 -0.01848 -0.01838 0.26321 D54 -3.00008 0.01013 0.00000 -0.03307 -0.03313 -3.03321 D55 -2.12753 -0.01175 0.00000 0.02484 0.02490 -2.10263 D56 0.00861 -0.00992 0.00000 0.02181 0.02184 0.03045 D57 1.94680 -0.01082 0.00000 0.01758 0.01753 1.96433 D58 2.37770 -0.01026 0.00000 0.04123 0.04128 2.41898 D59 -1.76935 -0.00843 0.00000 0.03819 0.03823 -1.73112 D60 0.16884 -0.00933 0.00000 0.03396 0.03391 0.20275 D61 -0.49937 0.00593 0.00000 0.03844 0.03848 -0.46089 D62 1.63676 0.00777 0.00000 0.03540 0.03543 1.67219 D63 -2.70823 0.00686 0.00000 0.03117 0.03111 -2.67712 D64 0.00177 0.00702 0.00000 -0.00382 -0.00377 -0.00200 D65 -3.13207 0.00857 0.00000 0.01822 0.01841 -3.11367 D66 -1.65109 -0.00843 0.00000 -0.01877 -0.01882 -1.66992 D67 1.49825 -0.00689 0.00000 0.00327 0.00335 1.50160 D68 2.77903 -0.00852 0.00000 0.03770 0.03739 2.81642 D69 -0.35481 -0.00698 0.00000 0.05974 0.05956 -0.29524 D70 0.19546 -0.00499 0.00000 -0.00851 -0.00872 0.18674 D71 -2.79686 -0.00275 0.00000 0.00652 0.00644 -2.79042 D72 3.00478 -0.00034 0.00000 -0.02046 -0.02074 2.98404 D73 0.01246 0.00190 0.00000 -0.00543 -0.00558 0.00688 D74 1.55091 -0.00488 0.00000 -0.02655 -0.02645 1.52446 D75 -2.63518 -0.00123 0.00000 -0.02148 -0.02132 -2.65650 D76 -0.40698 -0.00250 0.00000 -0.01921 -0.01903 -0.42601 D77 -0.93116 0.00004 0.00000 -0.02139 -0.02158 -0.95275 D78 -3.00071 -0.00040 0.00000 -0.00870 -0.00864 -3.00935 D79 1.24170 -0.00624 0.00000 -0.05356 -0.05331 1.18839 D80 -2.97934 -0.00248 0.00000 -0.03804 -0.03826 -3.01760 D81 1.23430 -0.00292 0.00000 -0.02536 -0.02532 1.20898 D82 -0.80648 -0.00876 0.00000 -0.07021 -0.06999 -0.87647 D83 1.18737 -0.00257 0.00000 -0.03823 -0.03849 1.14889 D84 -0.88217 -0.00301 0.00000 -0.02554 -0.02554 -0.90772 D85 -2.92296 -0.00885 0.00000 -0.07040 -0.07021 -2.99317 D86 -1.66784 0.01004 0.00000 -0.01272 -0.01234 -1.68018 D87 -0.11183 -0.00303 0.00000 -0.00610 -0.00625 -0.11807 D88 2.81049 -0.00153 0.00000 0.01175 0.01127 2.82176 D89 1.58326 -0.00170 0.00000 -0.00463 -0.00416 1.57910 D90 -1.28828 -0.00178 0.00000 -0.02223 -0.02182 -1.31010 D91 0.06573 -0.00245 0.00000 0.00647 0.00649 0.07222 D92 -3.08222 -0.00369 0.00000 -0.01153 -0.01143 -3.09365 Item Value Threshold Converged? Maximum Force 0.033991 0.000450 NO RMS Force 0.007274 0.000300 NO Maximum Displacement 0.129433 0.001800 NO RMS Displacement 0.028856 0.001200 NO Predicted change in Energy=-4.781589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214023 -0.525288 0.594316 2 6 0 0.481806 0.064655 2.466891 3 6 0 1.025491 1.649622 0.626397 4 6 0 0.180021 0.323123 -0.562146 5 1 0 0.386136 -1.357821 0.966533 6 1 0 1.069736 0.196137 -1.183113 7 6 0 1.891496 -0.077400 2.100454 8 1 0 2.529091 -0.904049 2.412844 9 6 0 2.089614 0.714167 1.009614 10 1 0 2.929999 0.588935 0.317399 11 1 0 1.193972 2.292063 -0.259511 12 1 0 -0.044152 -0.663901 3.106617 13 6 0 -0.152451 2.046424 1.538599 14 1 0 -0.299632 3.140098 1.406470 15 1 0 -1.123460 1.503791 1.344260 16 6 0 0.252740 1.497124 2.915663 17 1 0 -0.500667 1.546666 3.722582 18 1 0 1.079951 2.276293 2.930144 19 6 0 -1.642473 -0.161698 0.801737 20 6 0 -1.026421 1.048389 -1.015562 21 8 0 -2.120716 0.696342 -0.217131 22 8 0 -2.380830 -0.276232 1.768722 23 8 0 -1.243238 1.834805 -1.925287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.082965 0.000000 3 C 2.503529 2.489002 0.000000 4 C 1.487439 3.054986 1.971561 0.000000 5 H 1.091718 2.069702 3.093410 2.281428 0.000000 6 H 2.308191 3.699388 2.321401 1.092391 2.739174 7 C 2.627216 1.463449 2.430106 3.190455 2.278456 8 H 3.312881 2.265544 3.460266 3.984300 2.624877 9 C 2.648672 2.265076 1.467749 2.503974 2.682690 10 H 3.347096 3.299824 2.201746 2.899420 3.268405 11 H 3.263271 3.591907 1.107226 2.235265 3.934138 12 H 2.521849 1.103030 3.556405 3.805823 2.290553 13 C 2.740285 2.278468 1.541789 2.737413 3.493741 14 H 3.755259 3.345667 2.141491 3.469994 4.571116 15 H 2.346625 2.430697 2.270371 2.593727 3.257358 16 C 3.113947 1.518498 2.420979 3.671338 3.459425 17 H 3.763137 2.176780 3.453421 4.507691 4.101009 18 H 3.870312 2.337461 2.388081 4.101321 4.188548 19 C 1.488519 2.708603 3.229498 2.327383 2.360746 20 C 2.393357 3.920454 2.695896 1.478884 3.422553 21 O 2.405473 3.791585 3.393951 2.356208 3.450356 22 O 2.477158 2.966197 4.076376 3.514275 3.077246 23 O 3.602461 5.039885 3.419432 2.483748 4.605470 6 7 8 9 10 6 H 0.000000 7 C 3.395869 0.000000 8 H 4.033737 1.089708 0.000000 9 C 2.473167 1.362264 2.186509 0.000000 10 H 2.422066 2.168358 2.603962 1.095944 0.000000 11 H 2.293770 3.416187 4.374833 2.214183 2.499452 12 H 4.514664 2.258999 2.675925 3.293850 4.265549 13 C 3.510701 3.000672 4.081699 2.661125 3.621754 14 H 4.153072 3.954105 5.036823 3.427992 4.257349 15 H 3.592726 3.487399 4.503410 3.325558 4.280413 16 C 4.377215 2.414377 3.346676 2.760462 3.839727 17 H 5.325029 3.315318 4.111065 3.842239 4.927676 18 H 4.609342 2.624283 3.533014 2.673591 3.618880 19 C 3.379904 3.765994 4.533067 3.839117 4.658920 20 C 2.268982 4.414884 5.311088 3.731315 4.200136 21 O 3.370802 4.697629 5.576623 4.385441 5.080057 22 O 4.565399 4.289796 4.991630 4.641336 5.573128 23 O 2.930171 5.448824 6.367981 4.580106 4.898749 11 12 13 14 15 11 H 0.000000 12 H 4.647741 0.000000 13 C 2.259733 3.133093 0.000000 14 H 2.392803 4.174467 1.111414 0.000000 15 H 2.926422 2.994945 1.129193 1.833047 0.000000 16 C 3.405815 2.189666 1.536950 2.298291 2.088846 17 H 4.391410 2.339749 2.267332 2.818477 2.458886 18 H 3.191731 3.152696 1.872979 2.229572 2.822553 19 C 3.897770 2.849440 2.763863 3.615353 1.826899 20 C 2.654898 4.570465 2.878130 3.281723 2.405321 21 O 3.679032 4.148455 2.963001 3.453168 2.020999 22 O 4.846553 2.720352 3.226974 4.016705 2.220277 23 O 2.987288 5.744685 3.637734 3.700647 3.288443 16 17 18 19 20 16 C 0.000000 17 H 1.105076 0.000000 18 H 1.136482 1.912764 0.000000 19 C 3.288192 3.571213 4.229126 0.000000 20 C 4.158382 4.793193 4.638226 2.268569 0.000000 21 O 4.011103 4.343840 4.758766 1.415288 1.399610 22 O 3.375789 3.267344 4.454356 1.222027 3.367682 23 O 5.078068 5.703758 5.400678 3.403245 1.221909 21 22 23 21 O 0.000000 22 O 2.226471 0.000000 23 O 2.232457 4.404123 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019808 0.309283 -1.205818 2 6 0 -1.756879 0.759745 -0.216267 3 6 0 -0.645301 -1.323073 0.572018 4 6 0 0.668626 -0.983227 -0.858071 5 1 0 -0.737800 0.415996 -1.984594 6 1 0 0.499413 -1.943941 -1.349715 7 6 0 -2.466911 -0.404160 -0.748114 8 1 0 -3.206162 -0.362621 -1.547643 9 6 0 -1.737248 -1.498342 -0.392978 10 1 0 -1.820990 -2.468848 -0.895170 11 1 0 -0.057932 -2.216868 0.858511 12 1 0 -1.929904 1.784149 -0.586853 13 6 0 -0.465071 -0.077970 1.463281 14 1 0 -0.166143 -0.449007 2.467381 15 1 0 0.287629 0.679366 1.095912 16 6 0 -1.791239 0.681488 1.299824 17 1 0 -1.857106 1.688645 1.749813 18 1 0 -2.293221 -0.170478 1.859967 19 6 0 0.878692 1.308976 -0.513994 20 6 0 1.888860 -0.675630 -0.081209 21 8 0 2.024122 0.710004 0.062427 22 8 0 0.671138 2.462941 -0.169558 23 8 0 2.770015 -1.365310 0.409676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3516839 0.8603262 0.6923434 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9893613162 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.009611 0.007868 0.004680 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.638238125476E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003773199 0.023689945 0.005049014 2 6 0.028490448 -0.008795889 0.049274227 3 6 -0.024981625 -0.026321045 -0.048698650 4 6 0.020582413 0.016183576 0.060418598 5 1 -0.018207820 -0.020164546 -0.020735639 6 1 -0.007708406 -0.011273270 -0.008862474 7 6 -0.025099964 -0.005718686 -0.023675070 8 1 0.001957430 0.001198718 0.004026770 9 6 0.010421176 0.029520198 0.001522414 10 1 0.005432922 0.006048115 0.003290831 11 1 0.008228785 0.012107411 0.011388730 12 1 0.001503963 -0.004225172 -0.005419068 13 6 0.015587002 0.003996591 -0.010738165 14 1 -0.002310921 0.002385556 0.008913031 15 1 0.008006949 0.031312606 -0.001223151 16 6 -0.018550307 0.019077294 -0.050476432 17 1 0.001307822 0.005375824 0.001778205 18 1 0.013190715 -0.023603038 0.036988411 19 6 0.000867700 -0.022010946 0.005448162 20 6 -0.000086586 -0.009983586 -0.015707377 21 8 -0.001495216 -0.007944200 -0.004561802 22 8 -0.013089849 -0.012343107 0.000558898 23 8 -0.000273433 0.001487652 0.001440536 ------------------------------------------------------------------- Cartesian Forces: Max 0.060418598 RMS 0.018746425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028472766 RMS 0.006309351 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03493 0.00389 0.00933 0.01022 0.01145 Eigenvalues --- 0.01659 0.01729 0.01912 0.02077 0.02323 Eigenvalues --- 0.02634 0.02723 0.02953 0.03501 0.03822 Eigenvalues --- 0.04083 0.04411 0.05255 0.05671 0.06320 Eigenvalues --- 0.06653 0.06831 0.07280 0.07524 0.07859 Eigenvalues --- 0.08029 0.08611 0.09466 0.10403 0.11236 Eigenvalues --- 0.12177 0.13443 0.13708 0.14575 0.15499 Eigenvalues --- 0.15937 0.16139 0.18686 0.20412 0.21756 Eigenvalues --- 0.22290 0.24986 0.26094 0.30875 0.31284 Eigenvalues --- 0.33119 0.33897 0.34198 0.34217 0.34295 Eigenvalues --- 0.34346 0.34413 0.34997 0.35672 0.35810 Eigenvalues --- 0.35921 0.37351 0.40038 0.41154 0.63913 Eigenvalues --- 0.69171 0.87567 1.078991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D23 D15 1 0.54436 0.37889 -0.23491 -0.22202 0.22056 D13 D17 D58 D69 D54 1 0.16067 -0.13275 0.12618 0.12435 -0.12137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.10425 0.54436 -0.02854 -0.03493 2 R2 -0.11022 -0.03324 0.00671 0.00389 3 R3 0.00778 -0.02077 -0.00764 0.00933 4 R4 -0.01180 0.00662 0.00056 0.01022 5 R5 0.08087 -0.04566 -0.00963 0.01145 6 R6 0.00907 -0.01400 0.00798 0.01659 7 R7 0.02237 -0.02168 -0.01065 0.01729 8 R8 -0.09108 0.37889 -0.01388 0.01912 9 R9 0.01986 -0.05580 -0.02223 0.02077 10 R10 0.00964 -0.00959 0.01312 0.02323 11 R11 0.00463 -0.00612 -0.01747 0.02634 12 R12 0.00788 -0.00866 -0.00777 0.02723 13 R13 -0.00753 0.00158 0.00299 0.02953 14 R14 0.00488 0.00680 -0.00731 0.03501 15 R15 -0.05751 0.10033 0.01714 0.03822 16 R16 0.00573 0.00595 0.02151 0.04083 17 R17 0.01031 -0.00046 -0.00085 0.04411 18 R18 0.00799 -0.00373 -0.00049 0.05255 19 R19 0.00585 0.00656 -0.01585 0.05671 20 R20 0.58942 -0.00313 -0.00823 0.06320 21 R21 0.00945 0.00266 0.00198 0.06653 22 R22 0.01389 0.02302 -0.01199 0.06831 23 R23 -0.01283 0.02586 -0.00565 0.07280 24 R24 -0.00385 0.01984 0.00754 0.07524 25 R25 -0.01447 0.01597 0.00206 0.07859 26 R26 -0.00863 0.00612 0.00036 0.08029 27 A1 -0.09198 0.02496 -0.00768 0.08611 28 A2 0.04434 -0.11599 0.00836 0.09466 29 A3 0.02232 -0.06952 0.00575 0.10403 30 A4 -0.01009 0.01807 0.00033 0.11236 31 A5 0.05899 0.01286 -0.00585 0.12177 32 A6 -0.05216 0.01730 0.00252 0.13443 33 A7 0.02631 -0.08696 0.02538 0.13708 34 A8 -0.08398 -0.02671 0.00636 0.14575 35 A9 0.01212 -0.03749 0.02092 0.15499 36 A10 0.07345 0.02011 0.01424 0.15937 37 A11 -0.07415 0.06391 0.00669 0.16139 38 A12 0.04653 0.03125 0.02062 0.18686 39 A13 -0.02289 -0.02468 0.01323 0.20412 40 A14 0.11580 -0.08688 0.00537 0.21756 41 A15 -0.01905 -0.00319 -0.00349 0.22290 42 A16 -0.00599 0.01338 -0.00058 0.24986 43 A17 -0.00397 -0.00131 0.00399 0.26094 44 A18 -0.00700 0.01672 -0.00400 0.30875 45 A19 0.16004 -0.05350 -0.00207 0.31284 46 A20 0.00566 0.02329 -0.00790 0.33119 47 A21 -0.02009 0.01476 -0.00364 0.33897 48 A22 -0.05176 -0.05295 -0.00168 0.34198 49 A23 0.00509 -0.04142 -0.00368 0.34217 50 A24 -0.01986 0.01373 0.00151 0.34295 51 A25 -0.05119 -0.00762 -0.00091 0.34346 52 A26 0.05029 0.00221 -0.00460 0.34413 53 A27 0.00439 -0.00656 0.00706 0.34997 54 A28 0.00045 0.01456 0.00004 0.35672 55 A29 -0.00929 -0.00597 0.00030 0.35810 56 A30 0.00644 -0.01091 0.00091 0.35921 57 A31 -0.01440 -0.00332 -0.00397 0.37351 58 A32 0.01754 -0.02933 -0.00536 0.40038 59 A33 -0.00515 0.02323 0.01823 0.41154 60 A34 -0.00058 -0.00200 -0.00260 0.63913 61 A35 0.01356 0.00668 -0.00984 0.69171 62 A36 -0.00829 0.00351 0.00085 0.87567 63 A37 -0.09123 0.07297 0.00604 1.07899 64 A38 0.06266 0.00901 0.000001000.00000 65 A39 0.00673 -0.00924 0.000001000.00000 66 A40 0.08591 0.00893 0.000001000.00000 67 A41 0.05061 -0.00070 0.000001000.00000 68 A42 -0.17258 -0.04755 0.000001000.00000 69 A43 -0.04524 0.02489 0.000001000.00000 70 A44 -0.05389 -0.01836 0.000001000.00000 71 A45 0.07293 0.02104 0.000001000.00000 72 A46 -0.01529 0.00001 0.000001000.00000 73 A47 -0.00018 -0.01412 0.000001000.00000 74 A48 0.01836 0.00589 0.000001000.00000 75 A49 -0.01832 0.00800 0.000001000.00000 76 A50 0.01212 0.00405 0.000001000.00000 77 A51 -0.01762 0.01824 0.000001000.00000 78 D1 0.06734 -0.05140 0.000001000.00000 79 D2 0.00154 -0.04396 0.000001000.00000 80 D3 -0.00008 -0.04215 0.000001000.00000 81 D4 0.07796 -0.08029 0.000001000.00000 82 D5 0.01216 -0.07285 0.000001000.00000 83 D6 0.01054 -0.07104 0.000001000.00000 84 D7 0.01391 -0.03406 0.000001000.00000 85 D8 -0.05188 -0.02662 0.000001000.00000 86 D9 -0.05350 -0.02482 0.000001000.00000 87 D10 -0.01664 0.03548 0.000001000.00000 88 D11 0.03815 -0.06753 0.000001000.00000 89 D12 -0.07302 0.09537 0.000001000.00000 90 D13 -0.00943 0.16067 0.000001000.00000 91 D14 0.04536 0.05766 0.000001000.00000 92 D15 -0.06581 0.22056 0.000001000.00000 93 D16 0.00976 -0.02974 0.000001000.00000 94 D17 0.06455 -0.13275 0.000001000.00000 95 D18 -0.04662 0.03015 0.000001000.00000 96 D19 -0.03783 -0.00222 0.000001000.00000 97 D20 -0.05143 -0.01511 0.000001000.00000 98 D21 0.03612 -0.00897 0.000001000.00000 99 D22 0.02252 -0.02186 0.000001000.00000 100 D23 0.04724 -0.22202 0.000001000.00000 101 D24 0.03364 -0.23491 0.000001000.00000 102 D25 0.01899 0.03869 0.000001000.00000 103 D26 0.03334 0.00318 0.000001000.00000 104 D27 -0.04728 -0.04819 0.000001000.00000 105 D28 -0.03293 -0.08370 0.000001000.00000 106 D29 0.01575 0.09859 0.000001000.00000 107 D30 0.03011 0.06308 0.000001000.00000 108 D31 -0.04546 0.02640 0.000001000.00000 109 D32 0.04799 0.02687 0.000001000.00000 110 D33 0.10948 0.07630 0.000001000.00000 111 D34 -0.05580 -0.05777 0.000001000.00000 112 D35 0.03766 -0.05730 0.000001000.00000 113 D36 0.09914 -0.00788 0.000001000.00000 114 D37 0.02148 0.06440 0.000001000.00000 115 D38 0.11493 0.06487 0.000001000.00000 116 D39 0.17642 0.11429 0.000001000.00000 117 D40 0.00861 -0.02101 0.000001000.00000 118 D41 -0.01019 -0.03383 0.000001000.00000 119 D42 0.02528 -0.02228 0.000001000.00000 120 D43 0.00637 -0.01005 0.000001000.00000 121 D44 -0.01243 -0.02287 0.000001000.00000 122 D45 0.02304 -0.01131 0.000001000.00000 123 D46 0.02297 -0.01204 0.000001000.00000 124 D47 0.00417 -0.02486 0.000001000.00000 125 D48 0.03964 -0.01330 0.000001000.00000 126 D49 0.12825 -0.08239 0.000001000.00000 127 D50 0.11246 -0.09936 0.000001000.00000 128 D51 0.00945 0.02860 0.000001000.00000 129 D52 -0.00634 0.01164 0.000001000.00000 130 D53 0.08736 -0.10440 0.000001000.00000 131 D54 0.07157 -0.12137 0.000001000.00000 132 D55 -0.15308 0.09234 0.000001000.00000 133 D56 -0.15322 0.06816 0.000001000.00000 134 D57 -0.15847 0.07341 0.000001000.00000 135 D58 -0.10894 0.12618 0.000001000.00000 136 D59 -0.10909 0.10200 0.000001000.00000 137 D60 -0.11433 0.10725 0.000001000.00000 138 D61 -0.03243 -0.00425 0.000001000.00000 139 D62 -0.03258 -0.02843 0.000001000.00000 140 D63 -0.03782 -0.02318 0.000001000.00000 141 D64 0.04119 -0.04474 0.000001000.00000 142 D65 0.04762 -0.03461 0.000001000.00000 143 D66 -0.12795 0.02331 0.000001000.00000 144 D67 -0.12152 0.03345 0.000001000.00000 145 D68 -0.05970 0.11422 0.000001000.00000 146 D69 -0.05328 0.12435 0.000001000.00000 147 D70 -0.00380 -0.00317 0.000001000.00000 148 D71 0.01451 0.01419 0.000001000.00000 149 D72 -0.00289 -0.03955 0.000001000.00000 150 D73 0.01541 -0.02219 0.000001000.00000 151 D74 -0.10805 0.04569 0.000001000.00000 152 D75 -0.11511 0.01933 0.000001000.00000 153 D76 -0.10435 0.02839 0.000001000.00000 154 D77 0.02708 -0.02449 0.000001000.00000 155 D78 -0.04149 -0.01897 0.000001000.00000 156 D79 0.09647 -0.02040 0.000001000.00000 157 D80 0.04173 -0.04210 0.000001000.00000 158 D81 -0.02683 -0.03658 0.000001000.00000 159 D82 0.11112 -0.03801 0.000001000.00000 160 D83 0.04100 -0.04626 0.000001000.00000 161 D84 -0.02757 -0.04074 0.000001000.00000 162 D85 0.11039 -0.04217 0.000001000.00000 163 D86 0.21367 -0.11743 0.000001000.00000 164 D87 -0.00896 -0.01790 0.000001000.00000 165 D88 0.01693 -0.00356 0.000001000.00000 166 D89 0.06157 -0.02577 0.000001000.00000 167 D90 0.05135 -0.03709 0.000001000.00000 168 D91 -0.01690 0.03910 0.000001000.00000 169 D92 -0.02146 0.03093 0.000001000.00000 RFO step: Lambda0=1.599721852D-02 Lambda=-4.96760547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.02560954 RMS(Int)= 0.00121016 Iteration 2 RMS(Cart)= 0.00098112 RMS(Int)= 0.00055204 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00055203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93623 0.00659 0.00000 0.20343 0.20329 4.13952 R2 2.81085 -0.00616 0.00000 -0.03522 -0.03512 2.77573 R3 2.06305 -0.00170 0.00000 -0.00705 -0.00705 2.05600 R4 2.81289 -0.00279 0.00000 -0.01265 -0.01256 2.80033 R5 2.76552 -0.00847 0.00000 -0.01663 -0.01626 2.74926 R6 2.08442 -0.00107 0.00000 -0.00773 -0.00773 2.07670 R7 2.86955 0.00157 0.00000 0.00214 0.00224 2.87178 R8 3.72571 -0.00560 0.00000 0.08158 0.08193 3.80764 R9 2.77364 -0.00665 0.00000 -0.02717 -0.02738 2.74626 R10 2.09235 -0.00084 0.00000 -0.00447 -0.00447 2.08788 R11 2.91356 -0.00142 0.00000 -0.01253 -0.01292 2.90064 R12 2.06432 0.00007 0.00000 -0.00002 -0.00002 2.06430 R13 2.79469 0.00013 0.00000 0.00088 0.00080 2.79548 R14 2.05925 0.00139 0.00000 0.00349 0.00349 2.06274 R15 2.57431 0.01208 0.00000 0.03532 0.03554 2.60984 R16 2.07103 0.00140 0.00000 0.00327 0.00327 2.07430 R17 2.10027 0.00159 0.00000 -0.00040 -0.00040 2.09986 R18 2.13387 0.00078 0.00000 -0.00199 -0.00199 2.13187 R19 2.90442 0.01049 0.00000 -0.00108 -0.00127 2.90314 R20 4.19571 0.02847 0.00000 0.11950 0.11958 4.31529 R21 2.08829 0.00065 0.00000 0.00292 0.00292 2.09121 R22 2.14764 -0.00611 0.00000 -0.01494 -0.01494 2.13270 R23 2.67451 -0.00014 0.00000 0.00048 0.00045 2.67496 R24 2.30930 -0.00272 0.00000 -0.00337 -0.00357 2.30572 R25 2.64488 0.00117 0.00000 0.00452 0.00435 2.64923 R26 2.30907 -0.00007 0.00000 -0.00024 -0.00024 2.30883 A1 2.03634 -0.00566 0.00000 -0.01596 -0.01609 2.02025 A2 1.29307 0.00716 0.00000 -0.02626 -0.02631 1.26677 A3 1.69726 0.00124 0.00000 -0.02278 -0.02249 1.67477 A4 2.15846 -0.00132 0.00000 0.00520 0.00428 2.16273 A5 1.79593 0.00464 0.00000 0.01887 0.01853 1.81447 A6 2.30005 -0.00496 0.00000 -0.00750 -0.00867 2.29138 A7 1.64004 0.00003 0.00000 -0.03914 -0.03919 1.60086 A8 1.74674 -0.00557 0.00000 -0.03587 -0.03436 1.71237 A9 2.07427 -0.00111 0.00000 -0.02947 -0.02970 2.04457 A10 2.14173 0.00598 0.00000 0.03824 0.03605 2.17778 A11 1.88691 -0.00554 0.00000 0.00544 0.00343 1.89034 A12 1.96032 0.00528 0.00000 0.03885 0.03704 1.99737 A13 1.61030 -0.00014 0.00000 -0.00567 -0.00573 1.60457 A14 1.54409 0.01336 0.00000 0.02522 0.02514 1.56922 A15 1.77440 -0.00069 0.00000 -0.00720 -0.00718 1.76722 A16 2.05826 -0.00058 0.00000 0.00418 0.00438 2.06264 A17 2.16937 -0.00217 0.00000 -0.00835 -0.00877 2.16060 A18 2.02675 -0.00024 0.00000 0.00170 0.00187 2.02861 A19 1.59947 0.01148 0.00000 0.02660 0.02665 1.62611 A20 2.20361 0.00018 0.00000 0.01330 0.01334 2.21695 A21 1.87757 -0.00142 0.00000 -0.00128 -0.00106 1.87651 A22 1.64249 0.00014 0.00000 -0.02458 -0.02486 1.61763 A23 1.77696 0.00201 0.00000 -0.00976 -0.00979 1.76716 A24 2.14975 -0.00321 0.00000 -0.00778 -0.00813 2.14162 A25 2.17180 -0.00235 0.00000 -0.01260 -0.01272 2.15907 A26 1.85896 0.00629 0.00000 0.02408 0.02448 1.88344 A27 2.19599 -0.00220 0.00000 -0.00861 -0.00887 2.18713 A28 2.06459 -0.00072 0.00000 0.00862 0.00835 2.07294 A29 2.05315 0.00034 0.00000 -0.00269 -0.00264 2.05050 A30 2.15423 0.00009 0.00000 -0.00776 -0.00761 2.14662 A31 1.85886 0.00175 0.00000 0.01099 0.01119 1.87005 A32 2.01693 -0.00052 0.00000 -0.01103 -0.01092 2.00601 A33 1.80977 0.00071 0.00000 0.01040 0.01025 1.82002 A34 1.91616 0.00053 0.00000 -0.00139 -0.00148 1.91468 A35 2.08647 -0.00173 0.00000 -0.00956 -0.00945 2.07702 A36 1.78151 -0.00096 0.00000 -0.00090 -0.00112 1.78039 A37 2.56687 -0.00247 0.00000 0.01282 0.01296 2.57982 A38 1.68316 0.00395 0.00000 0.02630 0.02686 1.71001 A39 1.94007 -0.00042 0.00000 -0.00198 -0.00265 1.93741 A40 2.14209 -0.00748 0.00000 -0.05200 -0.05526 2.08683 A41 2.04707 -0.00099 0.00000 -0.01140 -0.01154 2.03553 A42 1.52906 0.01605 0.00000 0.07390 0.07630 1.60536 A43 2.04452 -0.00418 0.00000 -0.00473 -0.00689 2.03762 A44 1.95201 -0.00382 0.00000 -0.01465 -0.01436 1.93765 A45 2.30123 0.00521 0.00000 0.01903 0.01873 2.31996 A46 2.00679 -0.00129 0.00000 -0.00191 -0.00197 2.00482 A47 1.91725 -0.00116 0.00000 -0.00773 -0.00786 1.90939 A48 2.33041 0.00151 0.00000 0.00656 0.00662 2.33704 A49 2.03518 -0.00036 0.00000 0.00114 0.00121 2.03639 A50 1.87442 0.00128 0.00000 0.00463 0.00450 1.87891 A51 0.96601 0.00052 0.00000 -0.00740 -0.00734 0.95867 D1 -1.07312 0.00641 0.00000 -0.00067 -0.00045 -1.07358 D2 3.04181 0.00134 0.00000 -0.02269 -0.02259 3.01922 D3 0.90263 -0.00048 0.00000 -0.02804 -0.02790 0.87472 D4 1.02352 0.00811 0.00000 -0.00515 -0.00510 1.01842 D5 -1.14474 0.00305 0.00000 -0.02717 -0.02723 -1.17197 D6 2.99927 0.00123 0.00000 -0.03252 -0.03255 2.96672 D7 -2.96513 0.00202 0.00000 -0.00471 -0.00462 -2.96974 D8 1.14980 -0.00304 0.00000 -0.02672 -0.02675 1.12305 D9 -0.98938 -0.00486 0.00000 -0.03207 -0.03207 -1.02145 D10 -0.10126 -0.00314 0.00000 0.00860 0.00853 -0.09273 D11 1.57965 0.00557 0.00000 -0.00083 -0.00093 1.57872 D12 -1.89787 -0.00892 0.00000 0.01019 0.01009 -1.88778 D13 -1.63805 -0.00809 0.00000 0.05044 0.05079 -1.58727 D14 0.04286 0.00062 0.00000 0.04102 0.04132 0.08419 D15 2.84852 -0.01387 0.00000 0.05204 0.05234 2.90087 D16 1.73240 -0.00108 0.00000 -0.01324 -0.01335 1.71906 D17 -2.86987 0.00763 0.00000 -0.02266 -0.02281 -2.89268 D18 -0.06421 -0.00686 0.00000 -0.01164 -0.01179 -0.07600 D19 2.19939 0.00121 0.00000 -0.01384 -0.01413 2.18526 D20 -0.69586 0.00113 0.00000 -0.02546 -0.02582 -0.72168 D21 0.11264 0.00552 0.00000 0.00555 0.00563 0.11828 D22 -2.78260 0.00544 0.00000 -0.00607 -0.00605 -2.78866 D23 -2.77295 0.01246 0.00000 -0.06866 -0.06826 -2.84121 D24 0.61499 0.01239 0.00000 -0.08028 -0.07994 0.53504 D25 -1.81533 -0.00173 0.00000 0.00901 0.00917 -1.80615 D26 0.98802 0.00306 0.00000 0.01660 0.01690 1.00492 D27 0.01133 -0.00703 0.00000 -0.05201 -0.05272 -0.04139 D28 2.81468 -0.00224 0.00000 -0.04442 -0.04499 2.76969 D29 2.33666 0.00105 0.00000 0.05641 0.05663 2.39329 D30 -1.14318 0.00584 0.00000 0.06400 0.06436 -1.07882 D31 -0.23524 -0.00100 0.00000 0.01079 0.01059 -0.22465 D32 1.90409 -0.00019 0.00000 0.01104 0.01081 1.91490 D33 -1.82866 -0.02178 0.00000 -0.08792 -0.08669 -1.91535 D34 1.60197 -0.00517 0.00000 -0.04866 -0.04912 1.55285 D35 -2.54188 -0.00435 0.00000 -0.04841 -0.04891 -2.59078 D36 0.00856 -0.02595 0.00000 -0.14737 -0.14640 -0.13785 D37 -2.26401 0.00304 0.00000 0.04915 0.04917 -2.21483 D38 -0.12467 0.00386 0.00000 0.04940 0.04939 -0.07528 D39 2.42576 -0.01774 0.00000 -0.04955 -0.04811 2.37765 D40 1.18528 0.00113 0.00000 -0.00974 -0.01011 1.17516 D41 -1.02309 -0.00034 0.00000 -0.02388 -0.02395 -1.04703 D42 3.07615 0.00252 0.00000 -0.00591 -0.00620 3.06996 D43 -3.04024 0.00096 0.00000 -0.00474 -0.00490 -3.04514 D44 1.03458 -0.00051 0.00000 -0.01888 -0.01873 1.01585 D45 -1.14937 0.00234 0.00000 -0.00090 -0.00098 -1.15035 D46 -1.00911 0.00356 0.00000 0.00196 0.00192 -1.00719 D47 3.06571 0.00209 0.00000 -0.01218 -0.01191 3.05379 D48 0.88176 0.00494 0.00000 0.00580 0.00584 0.88760 D49 -1.58295 0.01197 0.00000 0.01623 0.01602 -1.56693 D50 1.40381 0.01000 0.00000 0.00297 0.00275 1.40656 D51 3.13874 -0.00306 0.00000 -0.00947 -0.00960 3.12914 D52 -0.15768 -0.00503 0.00000 -0.02273 -0.02287 -0.18055 D53 0.26321 0.01051 0.00000 0.00133 0.00118 0.26438 D54 -3.03321 0.00854 0.00000 -0.01194 -0.01210 -3.04531 D55 -2.10263 -0.01065 0.00000 -0.00143 -0.00134 -2.10397 D56 0.03045 -0.00899 0.00000 -0.00215 -0.00202 0.02843 D57 1.96433 -0.00995 0.00000 -0.00182 -0.00208 1.96225 D58 2.41898 -0.00922 0.00000 0.01384 0.01393 2.43291 D59 -1.73112 -0.00757 0.00000 0.01312 0.01325 -1.71787 D60 0.20275 -0.00852 0.00000 0.01345 0.01319 0.21595 D61 -0.46089 0.00417 0.00000 0.02407 0.02412 -0.43677 D62 1.67219 0.00582 0.00000 0.02336 0.02344 1.69564 D63 -2.67712 0.00487 0.00000 0.02369 0.02339 -2.65373 D64 -0.00200 0.00605 0.00000 0.01344 0.01347 0.01147 D65 -3.11367 0.00672 0.00000 0.01468 0.01472 -3.09895 D66 -1.66992 -0.00665 0.00000 -0.01158 -0.01161 -1.68153 D67 1.50160 -0.00598 0.00000 -0.01034 -0.01036 1.49124 D68 2.81642 -0.00710 0.00000 0.02898 0.02891 2.84533 D69 -0.29524 -0.00643 0.00000 0.03022 0.03017 -0.26508 D70 0.18674 -0.00564 0.00000 -0.02903 -0.02936 0.15738 D71 -2.79042 -0.00356 0.00000 -0.01555 -0.01589 -2.80632 D72 2.98404 -0.00076 0.00000 -0.02217 -0.02228 2.96176 D73 0.00688 0.00131 0.00000 -0.00868 -0.00881 -0.00193 D74 1.52446 -0.00204 0.00000 0.00098 0.00101 1.52547 D75 -2.65650 0.00029 0.00000 0.00660 0.00690 -2.64960 D76 -0.42601 -0.00208 0.00000 -0.00616 -0.00587 -0.43188 D77 -0.95275 -0.00008 0.00000 -0.01189 -0.01212 -0.96487 D78 -3.00935 -0.00172 0.00000 -0.02187 -0.02146 -3.03081 D79 1.18839 -0.00580 0.00000 -0.05570 -0.05493 1.13345 D80 -3.01760 -0.00187 0.00000 -0.02853 -0.02893 -3.04654 D81 1.20898 -0.00351 0.00000 -0.03852 -0.03827 1.17071 D82 -0.87647 -0.00759 0.00000 -0.07235 -0.07174 -0.94821 D83 1.14889 -0.00077 0.00000 -0.02034 -0.02061 1.12828 D84 -0.90772 -0.00241 0.00000 -0.03032 -0.02994 -0.93766 D85 -2.99317 -0.00649 0.00000 -0.06415 -0.06342 -3.05658 D86 -1.68018 0.00841 0.00000 -0.01267 -0.01253 -1.69271 D87 -0.11807 -0.00180 0.00000 0.00334 0.00338 -0.11469 D88 2.82176 -0.00066 0.00000 0.01646 0.01636 2.83812 D89 1.57910 0.00099 0.00000 0.01298 0.01333 1.59243 D90 -1.31010 0.00115 0.00000 0.00235 0.00250 -1.30760 D91 0.07222 -0.00248 0.00000 -0.00967 -0.00971 0.06251 D92 -3.09365 -0.00299 0.00000 -0.01054 -0.01058 -3.10423 Item Value Threshold Converged? Maximum Force 0.028473 0.000450 NO RMS Force 0.006309 0.000300 NO Maximum Displacement 0.113710 0.001800 NO RMS Displacement 0.025801 0.001200 NO Predicted change in Energy=-1.470352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230378 -0.551627 0.552332 2 6 0 0.491028 0.074532 2.523619 3 6 0 1.037386 1.669229 0.624929 4 6 0 0.167038 0.303493 -0.573885 5 1 0 0.382213 -1.359642 0.946744 6 1 0 1.061080 0.202012 -1.193309 7 6 0 1.878417 -0.072817 2.111291 8 1 0 2.510813 -0.913564 2.402344 9 6 0 2.082810 0.736499 1.011026 10 1 0 2.922446 0.601019 0.317096 11 1 0 1.216038 2.320428 -0.249566 12 1 0 -0.063376 -0.654851 3.130503 13 6 0 -0.135767 2.060824 1.534021 14 1 0 -0.299136 3.152477 1.406078 15 1 0 -1.097756 1.506318 1.334537 16 6 0 0.261488 1.524187 2.917624 17 1 0 -0.499648 1.602210 3.717118 18 1 0 1.140124 2.229530 2.982230 19 6 0 -1.649545 -0.196036 0.787833 20 6 0 -1.036526 1.037800 -1.021739 21 8 0 -2.126801 0.680124 -0.216300 22 8 0 -2.391467 -0.329606 1.747231 23 8 0 -1.258490 1.829707 -1.925265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190542 0.000000 3 C 2.558260 2.539014 0.000000 4 C 1.468855 3.122808 2.014918 0.000000 5 H 1.087988 2.134299 3.115586 2.263765 0.000000 6 H 2.298499 3.762548 2.336509 1.092381 2.734859 7 C 2.665826 1.454846 2.439535 3.206338 2.291444 8 H 3.326811 2.251793 3.464247 3.979001 2.617001 9 C 2.687101 2.293450 1.453260 2.523811 2.699995 10 H 3.365150 3.325317 2.188443 2.911124 3.270082 11 H 3.314190 3.641462 1.104861 2.296434 3.958451 12 H 2.585635 1.098941 3.590394 3.833276 2.337538 13 C 2.792412 2.305978 1.534954 2.761010 3.508958 14 H 3.801841 3.368532 2.143948 3.500612 4.586333 15 H 2.366289 2.447072 2.255863 2.586226 3.248757 16 C 3.185207 1.519681 2.424770 3.699954 3.495056 17 H 3.837628 2.177081 3.453781 4.532532 4.150328 18 H 3.939227 2.296882 2.425152 4.159624 4.195211 19 C 1.481870 2.769154 3.274958 2.324603 2.346758 20 C 2.377783 3.978804 2.722376 1.479306 3.411082 21 O 2.388393 3.837568 3.420245 2.351896 3.436345 22 O 2.479391 3.012455 4.124553 3.512028 3.065135 23 O 3.586956 5.092547 3.435155 2.487506 4.594812 6 7 8 9 10 6 H 0.000000 7 C 3.415253 0.000000 8 H 4.034223 1.091555 0.000000 9 C 2.487709 1.381070 2.200378 0.000000 10 H 2.430064 2.182473 2.609917 1.097671 0.000000 11 H 2.324295 3.426371 4.378102 2.202093 2.487831 12 H 4.549062 2.268947 2.687675 3.321770 4.290409 13 C 3.510834 2.990419 4.074967 2.636180 3.600640 14 H 4.160799 3.954945 5.041930 3.415653 4.251402 15 H 3.570965 3.457545 4.474126 3.288355 4.244617 16 C 4.391727 2.411443 3.356726 2.751869 3.833495 17 H 5.339356 3.322588 4.137708 3.839464 4.926791 18 H 4.642435 2.569906 3.477657 2.646402 3.596062 19 C 3.380955 3.770045 4.519964 3.853558 4.664761 20 C 2.264494 4.421114 5.302432 3.735395 4.201990 21 O 3.368342 4.693226 5.559190 4.385240 5.077959 22 O 4.566122 4.293063 4.980214 4.658083 5.581131 23 O 2.926697 5.454684 6.360926 4.580523 4.900825 11 12 13 14 15 11 H 0.000000 12 H 4.681245 0.000000 13 C 2.252988 3.151014 0.000000 14 H 2.393578 4.186284 1.111200 0.000000 15 H 2.919897 2.994342 1.128137 1.831052 0.000000 16 C 3.402390 2.213383 1.536277 2.291375 2.086631 17 H 4.381096 2.372504 2.260232 2.790061 2.458378 18 H 3.233965 3.128906 1.937438 2.325415 2.871590 19 C 3.952259 2.866103 2.818109 3.663109 1.871193 20 C 2.704705 4.588377 2.896525 3.303014 2.403185 21 O 3.723745 4.152224 2.989009 3.476348 2.036326 22 O 4.901425 2.727495 3.293600 4.076658 2.283555 23 O 3.028541 5.758656 3.644254 3.710516 3.279745 16 17 18 19 20 16 C 0.000000 17 H 1.106619 0.000000 18 H 1.128576 1.903272 0.000000 19 C 3.338746 3.624454 4.298953 0.000000 20 C 4.176123 4.802455 4.710604 2.274356 0.000000 21 O 4.029621 4.355416 4.827426 1.415525 1.401914 22 O 3.441590 3.345348 4.532829 1.220136 3.372367 23 O 5.085003 5.697727 5.476925 3.408440 1.221779 21 22 23 21 O 0.000000 22 O 2.223748 0.000000 23 O 2.235189 4.408344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075530 0.335933 -1.225266 2 6 0 -1.799829 0.796139 -0.190995 3 6 0 -0.669184 -1.355137 0.544022 4 6 0 0.688984 -0.955837 -0.889796 5 1 0 -0.692522 0.464142 -1.985119 6 1 0 0.520334 -1.913235 -1.388035 7 6 0 -2.459401 -0.358926 -0.780372 8 1 0 -3.168473 -0.294788 -1.607775 9 6 0 -1.736556 -1.483541 -0.433830 10 1 0 -1.816599 -2.435551 -0.974342 11 1 0 -0.105106 -2.263272 0.822993 12 1 0 -1.919052 1.831530 -0.539450 13 6 0 -0.497592 -0.139945 1.465949 14 1 0 -0.207661 -0.526306 2.466663 15 1 0 0.260868 0.618667 1.116749 16 6 0 -1.815763 0.635488 1.320087 17 1 0 -1.870497 1.619669 1.823077 18 1 0 -2.407534 -0.205856 1.784447 19 6 0 0.901526 1.324821 -0.493303 20 6 0 1.893679 -0.678962 -0.077147 21 8 0 2.025308 0.704972 0.103868 22 8 0 0.700977 2.474856 -0.138435 23 8 0 2.763450 -1.381729 0.415155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3361471 0.8497990 0.6863208 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 474.4661124746 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012078 0.005530 0.002032 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.484553296482E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001380320 0.023789842 -0.007617551 2 6 0.039563698 0.000882040 0.042293146 3 6 -0.014989650 -0.022300898 -0.030855947 4 6 0.014332999 0.004332452 0.050851867 5 1 -0.015432632 -0.017295501 -0.015180572 6 1 -0.006520960 -0.009824075 -0.007333008 7 6 -0.032919249 -0.000610478 -0.026368135 8 1 0.001565742 0.001259740 0.001543598 9 6 0.002989818 0.023540861 0.008413431 10 1 0.004703186 0.004510028 0.004558114 11 1 0.005371281 0.008531493 0.007927816 12 1 0.002260387 -0.003760404 -0.004074515 13 6 0.017048586 0.000324959 -0.005888730 14 1 -0.001456843 0.002303447 0.008661256 15 1 0.006235534 0.027542924 -0.001651436 16 6 -0.017037255 0.010480645 -0.046366064 17 1 0.001249753 0.005090129 0.001224324 18 1 0.008611762 -0.017555213 0.031028012 19 6 0.004177154 -0.017320047 0.002403716 20 6 -0.002251878 -0.007974514 -0.012436325 21 8 -0.002678964 -0.005000661 -0.006642438 22 8 -0.013381103 -0.011795650 0.003680519 23 8 -0.000061046 0.000848880 0.001828924 ------------------------------------------------------------------- Cartesian Forces: Max 0.050851867 RMS 0.016240673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024358102 RMS 0.005433263 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04086 0.00306 0.00948 0.01021 0.01179 Eigenvalues --- 0.01543 0.01732 0.01918 0.02233 0.02503 Eigenvalues --- 0.02581 0.02719 0.02951 0.03509 0.03807 Eigenvalues --- 0.04007 0.04378 0.05244 0.05639 0.06403 Eigenvalues --- 0.06588 0.06987 0.07384 0.07529 0.07884 Eigenvalues --- 0.08139 0.08702 0.09451 0.10417 0.11208 Eigenvalues --- 0.11996 0.13222 0.13474 0.14652 0.15263 Eigenvalues --- 0.15834 0.16149 0.18528 0.20330 0.21804 Eigenvalues --- 0.22359 0.24985 0.26141 0.30886 0.31301 Eigenvalues --- 0.33158 0.33900 0.34198 0.34215 0.34294 Eigenvalues --- 0.34347 0.34411 0.34994 0.35679 0.35810 Eigenvalues --- 0.35932 0.37366 0.40044 0.41348 0.63989 Eigenvalues --- 0.69151 0.87567 1.076551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.58464 0.42295 -0.21305 0.20154 -0.19650 D13 D17 D69 D54 A2 1 0.14551 -0.12234 0.12037 -0.11090 -0.10898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08621 0.58464 -0.00838 -0.04086 2 R2 -0.09859 -0.08940 0.01419 0.00306 3 R3 0.00753 -0.02057 -0.00399 0.00948 4 R4 -0.00506 0.00987 -0.00039 0.01021 5 R5 0.08204 -0.07235 -0.00646 0.01179 6 R6 0.00835 -0.01492 0.01573 0.01543 7 R7 0.01959 -0.03109 -0.00270 0.01732 8 R8 -0.09822 0.42295 0.00467 0.01918 9 R9 0.00835 -0.08223 -0.00632 0.02233 10 R10 0.00896 -0.00847 0.01852 0.02503 11 R11 0.00376 -0.01665 -0.02970 0.02581 12 R12 0.00798 -0.00888 0.00578 0.02719 13 R13 -0.00660 0.01130 -0.00257 0.02951 14 R14 0.00480 0.00547 -0.00911 0.03509 15 R15 -0.05734 0.07240 0.02910 0.03807 16 R16 0.00543 0.00402 -0.00196 0.04007 17 R17 0.00974 0.00127 0.00085 0.04378 18 R18 0.00380 -0.00297 -0.00359 0.05244 19 R19 0.00053 0.00261 0.01078 0.05639 20 R20 0.60374 0.04340 -0.00636 0.06403 21 R21 0.00926 0.00248 -0.00060 0.06588 22 R22 0.01170 0.01880 -0.01084 0.06987 23 R23 -0.01242 0.03017 -0.00336 0.07384 24 R24 -0.00284 0.02530 0.00385 0.07529 25 R25 -0.01418 0.01201 0.00155 0.07884 26 R26 -0.00807 0.00493 0.00043 0.08139 27 A1 -0.07574 0.02164 -0.00715 0.08702 28 A2 0.03920 -0.10898 0.00543 0.09451 29 A3 0.02271 -0.06269 0.00473 0.10417 30 A4 -0.00706 0.01535 0.00036 0.11208 31 A5 0.05127 0.02047 -0.00450 0.11996 32 A6 -0.04804 -0.00473 0.02233 0.13222 33 A7 -0.00642 -0.09345 -0.00796 0.13474 34 A8 -0.07544 -0.03228 0.00482 0.14652 35 A9 -0.01277 -0.03676 0.01537 0.15263 36 A10 0.09138 0.01071 0.00680 0.15834 37 A11 -0.06683 0.07041 0.00057 0.16149 38 A12 0.04983 0.02721 0.01396 0.18528 39 A13 -0.03122 -0.02608 0.00775 0.20330 40 A14 0.11652 -0.08408 0.00450 0.21804 41 A15 -0.01232 -0.00296 -0.00394 0.22359 42 A16 -0.00675 0.01597 -0.00029 0.24985 43 A17 -0.00269 -0.00294 0.00336 0.26141 44 A18 -0.00822 0.01669 -0.00099 0.30886 45 A19 0.15265 -0.04943 0.00037 0.31301 46 A20 0.00528 0.01818 -0.00697 0.33158 47 A21 -0.01700 0.01990 -0.00384 0.33900 48 A22 -0.04724 -0.04723 -0.00102 0.34198 49 A23 0.00506 -0.03972 -0.00239 0.34215 50 A24 -0.02114 0.00767 0.00115 0.34294 51 A25 -0.05718 -0.00305 -0.00005 0.34347 52 A26 0.07017 0.01275 -0.00290 0.34411 53 A27 -0.00541 -0.01719 0.00586 0.34994 54 A28 0.00201 0.01567 0.00216 0.35679 55 A29 -0.01044 0.00341 0.00022 0.35810 56 A30 0.00608 -0.02269 0.00244 0.35932 57 A31 -0.01389 0.00122 0.00079 0.37366 58 A32 0.00996 -0.02804 -0.00288 0.40044 59 A33 0.00248 0.02510 0.00455 0.41348 60 A34 0.00319 -0.00373 -0.00138 0.63989 61 A35 0.01158 -0.00954 -0.01934 0.69151 62 A36 -0.01153 0.01350 0.00001 0.87567 63 A37 -0.10324 0.05790 -0.00168 1.07655 64 A38 0.08675 0.00834 0.000001000.00000 65 A39 0.00498 -0.00166 0.000001000.00000 66 A40 0.08251 0.00897 0.000001000.00000 67 A41 0.05103 0.00559 0.000001000.00000 68 A42 -0.12328 -0.03109 0.000001000.00000 69 A43 -0.08416 0.00573 0.000001000.00000 70 A44 -0.04836 -0.01984 0.000001000.00000 71 A45 0.06691 0.02351 0.000001000.00000 72 A46 -0.01438 -0.00044 0.000001000.00000 73 A47 -0.00070 -0.01362 0.000001000.00000 74 A48 0.01754 0.00610 0.000001000.00000 75 A49 -0.01696 0.00696 0.000001000.00000 76 A50 0.01174 -0.00808 0.000001000.00000 77 A51 -0.02415 0.02659 0.000001000.00000 78 D1 0.07337 -0.04055 0.000001000.00000 79 D2 -0.00808 -0.02863 0.000001000.00000 80 D3 -0.01000 -0.02102 0.000001000.00000 81 D4 0.08668 -0.06628 0.000001000.00000 82 D5 0.00523 -0.05437 0.000001000.00000 83 D6 0.00331 -0.04676 0.000001000.00000 84 D7 0.02305 -0.03574 0.000001000.00000 85 D8 -0.05840 -0.02382 0.000001000.00000 86 D9 -0.06031 -0.01621 0.000001000.00000 87 D10 -0.01448 0.02642 0.000001000.00000 88 D11 0.04328 -0.06841 0.000001000.00000 89 D12 -0.06898 0.08245 0.000001000.00000 90 D13 -0.01333 0.14551 0.000001000.00000 91 D14 0.04442 0.05068 0.000001000.00000 92 D15 -0.06783 0.20154 0.000001000.00000 93 D16 0.01237 -0.02751 0.000001000.00000 94 D17 0.07012 -0.12234 0.000001000.00000 95 D18 -0.04213 0.02851 0.000001000.00000 96 D19 -0.02852 0.00472 0.000001000.00000 97 D20 -0.04618 -0.01184 0.000001000.00000 98 D21 0.03116 -0.00216 0.000001000.00000 99 D22 0.01350 -0.01872 0.000001000.00000 100 D23 0.05273 -0.19650 0.000001000.00000 101 D24 0.03507 -0.21305 0.000001000.00000 102 D25 0.00936 0.04610 0.000001000.00000 103 D26 0.03440 0.02072 0.000001000.00000 104 D27 -0.07266 -0.05845 0.000001000.00000 105 D28 -0.04761 -0.08383 0.000001000.00000 106 D29 0.04042 0.10718 0.000001000.00000 107 D30 0.06546 0.08181 0.000001000.00000 108 D31 -0.04372 0.00911 0.000001000.00000 109 D32 0.06419 0.01940 0.000001000.00000 110 D33 0.03204 0.03866 0.000001000.00000 111 D34 -0.09682 -0.07846 0.000001000.00000 112 D35 0.01109 -0.06818 0.000001000.00000 113 D36 -0.02107 -0.04892 0.000001000.00000 114 D37 0.02842 0.05820 0.000001000.00000 115 D38 0.13633 0.06849 0.000001000.00000 116 D39 0.10417 0.08775 0.000001000.00000 117 D40 0.00585 -0.01722 0.000001000.00000 118 D41 -0.00993 -0.02554 0.000001000.00000 119 D42 0.02389 -0.01304 0.000001000.00000 120 D43 0.00295 -0.00481 0.000001000.00000 121 D44 -0.01283 -0.01313 0.000001000.00000 122 D45 0.02099 -0.00064 0.000001000.00000 123 D46 0.01919 -0.00668 0.000001000.00000 124 D47 0.00341 -0.01500 0.000001000.00000 125 D48 0.03723 -0.00251 0.000001000.00000 126 D49 0.12406 -0.06315 0.000001000.00000 127 D50 0.10978 -0.08836 0.000001000.00000 128 D51 0.00881 0.04562 0.000001000.00000 129 D52 -0.00547 0.02041 0.000001000.00000 130 D53 0.08653 -0.08569 0.000001000.00000 131 D54 0.07225 -0.11090 0.000001000.00000 132 D55 -0.16037 0.06655 0.000001000.00000 133 D56 -0.16005 0.04425 0.000001000.00000 134 D57 -0.16784 0.06265 0.000001000.00000 135 D58 -0.11182 0.10209 0.000001000.00000 136 D59 -0.11151 0.07979 0.000001000.00000 137 D60 -0.11929 0.09819 0.000001000.00000 138 D61 -0.03568 -0.02686 0.000001000.00000 139 D62 -0.03536 -0.04916 0.000001000.00000 140 D63 -0.04315 -0.03076 0.000001000.00000 141 D64 0.03805 -0.04834 0.000001000.00000 142 D65 0.04359 -0.02475 0.000001000.00000 143 D66 -0.12380 0.01367 0.000001000.00000 144 D67 -0.11825 0.03725 0.000001000.00000 145 D68 -0.06228 0.09679 0.000001000.00000 146 D69 -0.05674 0.12037 0.000001000.00000 147 D70 -0.01712 -0.02514 0.000001000.00000 148 D71 -0.00030 -0.00139 0.000001000.00000 149 D72 -0.00356 -0.04751 0.000001000.00000 150 D73 0.01326 -0.02377 0.000001000.00000 151 D74 -0.09948 0.04065 0.000001000.00000 152 D75 -0.10825 0.01997 0.000001000.00000 153 D76 -0.09978 0.01484 0.000001000.00000 154 D77 0.04056 -0.01373 0.000001000.00000 155 D78 -0.04334 -0.01953 0.000001000.00000 156 D79 0.11256 -0.00926 0.000001000.00000 157 D80 0.04961 -0.02909 0.000001000.00000 158 D81 -0.03430 -0.03489 0.000001000.00000 159 D82 0.12160 -0.02462 0.000001000.00000 160 D83 0.04773 -0.02922 0.000001000.00000 161 D84 -0.03618 -0.03502 0.000001000.00000 162 D85 0.11972 -0.02475 0.000001000.00000 163 D86 0.20984 -0.10568 0.000001000.00000 164 D87 -0.00543 -0.02593 0.000001000.00000 165 D88 0.02185 -0.00849 0.000001000.00000 166 D89 0.06844 -0.03348 0.000001000.00000 167 D90 0.05318 -0.04872 0.000001000.00000 168 D91 -0.01722 0.04671 0.000001000.00000 169 D92 -0.02106 0.02775 0.000001000.00000 RFO step: Lambda0=1.653599699D-03 Lambda=-4.82248120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.03108274 RMS(Int)= 0.00180536 Iteration 2 RMS(Cart)= 0.00146369 RMS(Int)= 0.00076906 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00076903 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13952 0.00981 0.00000 0.12946 0.12903 4.26855 R2 2.77573 -0.01339 0.00000 -0.07978 -0.07966 2.69607 R3 2.05600 -0.00135 0.00000 -0.00222 -0.00222 2.05378 R4 2.80033 -0.00200 0.00000 -0.01169 -0.01203 2.78830 R5 2.74926 -0.01881 0.00000 -0.03169 -0.03135 2.71791 R6 2.07670 -0.00089 0.00000 -0.00545 -0.00545 2.07125 R7 2.87178 -0.00253 0.00000 -0.00228 -0.00235 2.86943 R8 3.80764 0.00133 0.00000 0.04468 0.04540 3.85304 R9 2.74626 -0.01153 0.00000 -0.03975 -0.03982 2.70645 R10 2.08788 -0.00038 0.00000 -0.00121 -0.00121 2.08668 R11 2.90064 -0.00360 0.00000 -0.02143 -0.02175 2.87890 R12 2.06430 -0.00027 0.00000 0.00155 0.00155 2.06586 R13 2.79548 0.00179 0.00000 0.00952 0.00942 2.80491 R14 2.06274 0.00035 0.00000 0.00043 0.00043 2.06317 R15 2.60984 -0.00060 0.00000 -0.01604 -0.01570 2.59414 R16 2.07430 0.00016 0.00000 -0.00017 -0.00017 2.07413 R17 2.09986 0.00148 0.00000 0.00112 0.00112 2.10098 R18 2.13187 0.00128 0.00000 0.00028 0.00055 2.13242 R19 2.90314 0.00277 0.00000 -0.01175 -0.01198 2.89116 R20 4.31529 0.02436 0.00000 0.16205 0.16231 4.47761 R21 2.09121 0.00038 0.00000 0.00220 0.00220 2.09341 R22 2.13270 -0.00249 0.00000 -0.02223 -0.02223 2.11047 R23 2.67496 0.00167 0.00000 -0.00091 -0.00090 2.67405 R24 2.30572 0.00158 0.00000 -0.00229 -0.00283 2.30289 R25 2.64923 -0.00070 0.00000 -0.00305 -0.00320 2.64604 R26 2.30883 -0.00079 0.00000 -0.00269 -0.00269 2.30614 A1 2.02025 -0.00459 0.00000 -0.02335 -0.02369 1.99656 A2 1.26677 0.00547 0.00000 -0.00128 -0.00117 1.26560 A3 1.67477 0.00096 0.00000 -0.00519 -0.00477 1.67000 A4 2.16273 -0.00095 0.00000 0.00454 0.00431 2.16704 A5 1.81447 0.00428 0.00000 0.02325 0.02331 1.83777 A6 2.29138 -0.00423 0.00000 -0.02443 -0.02443 2.26696 A7 1.60086 -0.00155 0.00000 -0.03134 -0.03140 1.56946 A8 1.71237 -0.00434 0.00000 -0.03548 -0.03414 1.67824 A9 2.04457 -0.00055 0.00000 -0.02338 -0.02358 2.02100 A10 2.17778 0.00413 0.00000 0.02836 0.02674 2.20452 A11 1.89034 -0.00291 0.00000 0.00240 0.00053 1.89087 A12 1.99737 0.00355 0.00000 0.03187 0.03062 2.02799 A13 1.60457 -0.00066 0.00000 -0.00165 -0.00170 1.60287 A14 1.56922 0.00991 0.00000 0.04618 0.04595 1.61518 A15 1.76722 0.00042 0.00000 -0.00797 -0.00793 1.75929 A16 2.06264 0.00016 0.00000 0.00260 0.00246 2.06510 A17 2.16060 -0.00231 0.00000 -0.00841 -0.00895 2.15165 A18 2.02861 -0.00026 0.00000 -0.00312 -0.00305 2.02556 A19 1.62611 0.00790 0.00000 0.04140 0.04176 1.66787 A20 2.21695 -0.00065 0.00000 0.00561 0.00532 2.22228 A21 1.87651 -0.00012 0.00000 -0.00037 -0.00054 1.87597 A22 1.61763 0.00084 0.00000 -0.00974 -0.01013 1.60749 A23 1.76716 0.00188 0.00000 -0.00129 -0.00152 1.76564 A24 2.14162 -0.00263 0.00000 -0.01430 -0.01429 2.12733 A25 2.15907 -0.00164 0.00000 -0.00688 -0.00688 2.15219 A26 1.88344 0.00705 0.00000 0.03346 0.03355 1.91699 A27 2.18713 -0.00368 0.00000 -0.01725 -0.01764 2.16949 A28 2.07294 -0.00002 0.00000 0.00778 0.00742 2.08036 A29 2.05050 0.00143 0.00000 0.00706 0.00704 2.05754 A30 2.14662 -0.00168 0.00000 -0.01724 -0.01697 2.12965 A31 1.87005 0.00302 0.00000 0.01823 0.01875 1.88880 A32 2.00601 -0.00095 0.00000 -0.00302 -0.00294 2.00307 A33 1.82002 -0.00067 0.00000 0.00752 0.00747 1.82749 A34 1.91468 -0.00011 0.00000 -0.00368 -0.00402 1.91066 A35 2.07702 -0.00227 0.00000 -0.02586 -0.02576 2.05126 A36 1.78039 0.00064 0.00000 0.00523 0.00481 1.78520 A37 2.57982 -0.00304 0.00000 -0.01479 -0.01451 2.56531 A38 1.71001 0.00365 0.00000 0.02577 0.02622 1.73624 A39 1.93741 0.00063 0.00000 0.00478 0.00415 1.94156 A40 2.08683 -0.00820 0.00000 -0.07056 -0.07577 2.01106 A41 2.03553 -0.00102 0.00000 -0.00797 -0.00851 2.02702 A42 1.60536 0.01356 0.00000 0.11007 0.11351 1.71887 A43 2.03762 -0.00440 0.00000 -0.02954 -0.03374 2.00388 A44 1.93765 -0.00269 0.00000 -0.01149 -0.01131 1.92635 A45 2.31996 0.00408 0.00000 0.01660 0.01641 2.33637 A46 2.00482 -0.00123 0.00000 -0.00247 -0.00255 2.00227 A47 1.90939 -0.00054 0.00000 -0.00388 -0.00407 1.90532 A48 2.33704 0.00105 0.00000 0.00517 0.00525 2.34229 A49 2.03639 -0.00052 0.00000 -0.00148 -0.00140 2.03499 A50 1.87891 -0.00140 0.00000 -0.00790 -0.00802 1.87089 A51 0.95867 0.00090 0.00000 -0.00833 -0.00856 0.95012 D1 -1.07358 0.00540 0.00000 0.01783 0.01838 -1.05519 D2 3.01922 0.00210 0.00000 0.00000 0.00016 3.01939 D3 0.87472 0.00106 0.00000 -0.00258 -0.00282 0.87190 D4 1.01842 0.00679 0.00000 0.02439 0.02493 1.04335 D5 -1.17197 0.00349 0.00000 0.00656 0.00671 -1.16526 D6 2.96672 0.00244 0.00000 0.00398 0.00372 2.97044 D7 -2.96974 0.00125 0.00000 0.00044 0.00082 -2.96892 D8 1.12305 -0.00206 0.00000 -0.01739 -0.01739 1.10566 D9 -1.02145 -0.00310 0.00000 -0.01997 -0.02038 -1.04183 D10 -0.09273 -0.00269 0.00000 -0.00410 -0.00413 -0.09686 D11 1.57872 0.00431 0.00000 0.01598 0.01613 1.59485 D12 -1.88778 -0.00732 0.00000 -0.01662 -0.01671 -1.90449 D13 -1.58727 -0.00635 0.00000 0.01045 0.01072 -1.57655 D14 0.08419 0.00065 0.00000 0.03053 0.03097 0.11516 D15 2.90087 -0.01098 0.00000 -0.00206 -0.00187 2.89900 D16 1.71906 -0.00090 0.00000 -0.00596 -0.00606 1.71299 D17 -2.89268 0.00610 0.00000 0.01412 0.01419 -2.87849 D18 -0.07600 -0.00553 0.00000 -0.01847 -0.01864 -0.09464 D19 2.18526 0.00120 0.00000 -0.01201 -0.01221 2.17305 D20 -0.72168 0.00067 0.00000 -0.02550 -0.02575 -0.74742 D21 0.11828 0.00467 0.00000 0.00863 0.00876 0.12704 D22 -2.78866 0.00413 0.00000 -0.00485 -0.00478 -2.79343 D23 -2.84121 0.01013 0.00000 -0.01406 -0.01370 -2.85491 D24 0.53504 0.00960 0.00000 -0.02754 -0.02724 0.50780 D25 -1.80615 -0.00039 0.00000 0.00897 0.00869 -1.79746 D26 1.00492 0.00424 0.00000 0.03427 0.03453 1.03946 D27 -0.04139 -0.00613 0.00000 -0.05226 -0.05280 -0.09419 D28 2.76969 -0.00150 0.00000 -0.02695 -0.02696 2.74273 D29 2.39329 0.00146 0.00000 0.04603 0.04591 2.43920 D30 -1.07882 0.00609 0.00000 0.07133 0.07175 -1.00707 D31 -0.22465 -0.00139 0.00000 -0.00923 -0.00918 -0.23383 D32 1.91490 -0.00031 0.00000 -0.00236 -0.00258 1.91232 D33 -1.91535 -0.01766 0.00000 -0.13825 -0.13577 -2.05112 D34 1.55285 -0.00523 0.00000 -0.05611 -0.05658 1.49627 D35 -2.59078 -0.00415 0.00000 -0.04924 -0.04998 -2.64077 D36 -0.13785 -0.02151 0.00000 -0.18513 -0.18317 -0.32102 D37 -2.21483 0.00210 0.00000 0.03086 0.03067 -2.18417 D38 -0.07528 0.00318 0.00000 0.03773 0.03726 -0.03802 D39 2.37765 -0.01417 0.00000 -0.09815 -0.09592 2.28173 D40 1.17516 -0.00039 0.00000 -0.00316 -0.00354 1.17162 D41 -1.04703 -0.00062 0.00000 -0.01198 -0.01227 -1.05930 D42 3.06996 0.00152 0.00000 0.00575 0.00550 3.07546 D43 -3.04514 0.00013 0.00000 0.00114 0.00110 -3.04404 D44 1.01585 -0.00010 0.00000 -0.00767 -0.00762 1.00823 D45 -1.15035 0.00205 0.00000 0.01006 0.01015 -1.14020 D46 -1.00719 0.00210 0.00000 0.00742 0.00754 -0.99965 D47 3.05379 0.00187 0.00000 -0.00139 -0.00119 3.05261 D48 0.88760 0.00402 0.00000 0.01634 0.01658 0.90418 D49 -1.56693 0.00933 0.00000 0.05211 0.05171 -1.51522 D50 1.40656 0.00742 0.00000 0.03513 0.03461 1.44117 D51 3.12914 -0.00157 0.00000 0.00046 0.00026 3.12940 D52 -0.18055 -0.00348 0.00000 -0.01652 -0.01684 -0.19739 D53 0.26438 0.00889 0.00000 0.03943 0.03904 0.30342 D54 -3.04531 0.00698 0.00000 0.02244 0.02194 -3.02337 D55 -2.10397 -0.00904 0.00000 -0.04169 -0.04144 -2.14541 D56 0.02843 -0.00756 0.00000 -0.03484 -0.03453 -0.00610 D57 1.96225 -0.00763 0.00000 -0.02550 -0.02568 1.93657 D58 2.43291 -0.00778 0.00000 -0.03124 -0.03095 2.40196 D59 -1.71787 -0.00630 0.00000 -0.02439 -0.02404 -1.74191 D60 0.21595 -0.00637 0.00000 -0.01505 -0.01519 0.20076 D61 -0.43677 0.00243 0.00000 0.00618 0.00620 -0.43057 D62 1.69564 0.00391 0.00000 0.01303 0.01311 1.70874 D63 -2.65373 0.00384 0.00000 0.02237 0.02195 -2.63178 D64 0.01147 0.00459 0.00000 0.02236 0.02248 0.03394 D65 -3.09895 0.00505 0.00000 0.03044 0.03053 -3.06841 D66 -1.68153 -0.00452 0.00000 -0.02164 -0.02183 -1.70337 D67 1.49124 -0.00406 0.00000 -0.01356 -0.01378 1.47746 D68 2.84533 -0.00600 0.00000 -0.00413 -0.00391 2.84142 D69 -0.26508 -0.00554 0.00000 0.00395 0.00414 -0.26094 D70 0.15738 -0.00604 0.00000 -0.05238 -0.05312 0.10426 D71 -2.80632 -0.00434 0.00000 -0.03705 -0.03785 -2.84417 D72 2.96176 -0.00078 0.00000 -0.02384 -0.02425 2.93751 D73 -0.00193 0.00091 0.00000 -0.00852 -0.00899 -0.01092 D74 1.52547 -0.00251 0.00000 -0.01752 -0.01746 1.50800 D75 -2.64960 0.00069 0.00000 0.00135 0.00190 -2.64770 D76 -0.43188 -0.00169 0.00000 -0.02821 -0.02788 -0.45976 D77 -0.96487 0.00165 0.00000 0.00418 0.00446 -0.96041 D78 -3.03081 -0.00102 0.00000 -0.01476 -0.01380 -3.04460 D79 1.13345 -0.00377 0.00000 -0.04438 -0.04309 1.09037 D80 -3.04654 -0.00037 0.00000 -0.00965 -0.00983 -3.05636 D81 1.17071 -0.00304 0.00000 -0.02859 -0.02808 1.14263 D82 -0.94821 -0.00579 0.00000 -0.05821 -0.05737 -1.00558 D83 1.12828 0.00059 0.00000 0.00597 0.00620 1.13448 D84 -0.93766 -0.00208 0.00000 -0.01296 -0.01205 -0.94971 D85 -3.05658 -0.00483 0.00000 -0.04259 -0.04134 -3.09792 D86 -1.69271 0.00640 0.00000 0.02325 0.02309 -1.66962 D87 -0.11469 -0.00157 0.00000 0.00723 0.00739 -0.10730 D88 2.83812 -0.00031 0.00000 0.02118 0.02119 2.85932 D89 1.59243 -0.00025 0.00000 0.01620 0.01627 1.60870 D90 -1.30760 -0.00068 0.00000 0.00310 0.00304 -1.30456 D91 0.06251 -0.00171 0.00000 -0.01726 -0.01723 0.04528 D92 -3.10423 -0.00205 0.00000 -0.02362 -0.02354 -3.12776 Item Value Threshold Converged? Maximum Force 0.024358 0.000450 NO RMS Force 0.005433 0.000300 NO Maximum Displacement 0.161248 0.001800 NO RMS Displacement 0.031163 0.001200 NO Predicted change in Energy=-2.384786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248524 -0.564597 0.524391 2 6 0 0.503176 0.087703 2.552130 3 6 0 1.047485 1.686527 0.621602 4 6 0 0.155450 0.278805 -0.553082 5 1 0 0.355375 -1.374586 0.924871 6 1 0 1.047332 0.176055 -1.176847 7 6 0 1.858805 -0.054211 2.093091 8 1 0 2.495640 -0.900877 2.356887 9 6 0 2.075285 0.771185 1.017764 10 1 0 2.929920 0.635324 0.342613 11 1 0 1.241428 2.351910 -0.238025 12 1 0 -0.066449 -0.648350 3.131004 13 6 0 -0.113652 2.081792 1.525160 14 1 0 -0.274154 3.177434 1.425728 15 1 0 -1.080937 1.539438 1.316451 16 6 0 0.268773 1.545589 2.906081 17 1 0 -0.498156 1.647853 3.698891 18 1 0 1.193399 2.150783 3.067558 19 6 0 -1.662029 -0.224394 0.776156 20 6 0 -1.047011 1.013560 -1.019290 21 8 0 -2.140330 0.660961 -0.218697 22 8 0 -2.411593 -0.378120 1.724629 23 8 0 -1.267240 1.792463 -1.932572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258822 0.000000 3 C 2.599355 2.565044 0.000000 4 C 1.426699 3.130460 2.038943 0.000000 5 H 1.086812 2.192740 3.152999 2.226661 0.000000 6 H 2.263188 3.769508 2.348605 1.093204 2.701946 7 C 2.676219 1.438258 2.419440 3.164578 2.316988 8 H 3.316860 2.232783 3.435553 3.916128 2.618360 9 C 2.725402 2.300642 1.432189 2.528984 2.751555 10 H 3.402258 3.327302 2.174034 2.937185 3.317686 11 H 3.362625 3.668326 1.104223 2.361434 4.003023 12 H 2.614306 1.096057 3.604108 3.805436 2.360589 13 C 2.832508 2.326271 1.523447 2.764465 3.539334 14 H 3.849137 3.379269 2.148523 3.535859 4.622559 15 H 2.397339 2.478680 2.243798 2.571576 3.272287 16 C 3.223807 1.518439 2.417664 3.685565 3.529889 17 H 3.877461 2.179861 3.443865 4.514506 4.190327 18 H 3.990003 2.235703 2.493897 4.206028 4.209705 19 C 1.475507 2.817730 3.319183 2.307231 2.327010 20 C 2.347576 4.001917 2.744509 1.484294 3.383739 21 O 2.373416 3.872239 3.452543 2.351269 3.417564 22 O 2.480769 3.065555 4.176680 3.494171 3.047732 23 O 3.553897 5.114014 3.448620 2.493632 4.563777 6 7 8 9 10 6 H 0.000000 7 C 3.376982 0.000000 8 H 3.967954 1.091783 0.000000 9 C 2.495433 1.372761 2.183058 0.000000 10 H 2.462483 2.164929 2.570177 1.097583 0.000000 11 H 2.377689 3.406564 4.345945 2.184265 2.476856 12 H 4.525233 2.266465 2.688368 3.326843 4.289658 13 C 3.504363 2.962371 4.049258 2.601266 3.571277 14 H 4.186645 3.929175 5.017114 3.387673 4.231022 15 H 3.550335 3.432925 4.453038 3.262079 4.225252 16 C 4.376309 2.397606 3.353468 2.725606 3.805476 17 H 5.322363 3.321277 4.154493 3.818322 4.903215 18 H 4.683574 2.500870 3.393156 2.623484 3.568956 19 C 3.363810 3.762918 4.499172 3.875186 4.691809 20 C 2.261086 4.389854 5.254904 3.735915 4.220642 21 O 3.363685 4.674283 5.528579 4.394587 5.101290 22 O 4.548608 4.298486 4.975335 4.685363 5.609705 23 O 2.922523 5.421100 6.309739 4.573834 4.912391 11 12 13 14 15 11 H 0.000000 12 H 4.697069 0.000000 13 C 2.240095 3.167750 0.000000 14 H 2.397197 4.193772 1.111790 0.000000 15 H 2.910307 3.017980 1.128427 1.829172 0.000000 16 C 3.388453 2.230770 1.529936 2.269169 2.085349 17 H 4.361325 2.404458 2.249723 2.749011 2.455078 18 H 3.312045 3.070241 2.022902 2.429677 2.934744 19 C 4.011978 2.875922 2.876973 3.731029 1.934086 20 C 2.763785 4.576941 2.913161 3.355260 2.394449 21 O 3.781001 4.151599 3.027742 3.538274 2.061726 22 O 4.964840 2.747839 3.372163 4.159320 2.369447 23 O 3.078617 5.747980 3.656554 3.765971 3.264181 16 17 18 19 20 16 C 0.000000 17 H 1.107784 0.000000 18 H 1.116811 1.874267 0.000000 19 C 3.376007 3.660914 4.364110 0.000000 20 C 4.174072 4.792160 4.797399 2.265922 0.000000 21 O 4.043585 4.360984 4.912513 1.415047 1.400223 22 O 3.504404 3.415189 4.603778 1.218638 3.365702 23 O 5.082602 5.685576 5.584303 3.400114 1.220358 21 22 23 21 O 0.000000 22 O 2.220312 0.000000 23 O 2.231581 4.404099 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132723 0.362077 -1.225245 2 6 0 -1.812662 0.839394 -0.181253 3 6 0 -0.716784 -1.373206 0.513656 4 6 0 0.672420 -0.920014 -0.908321 5 1 0 -0.616051 0.536093 -1.993500 6 1 0 0.498235 -1.861431 -1.436040 7 6 0 -2.428564 -0.295863 -0.814060 8 1 0 -3.103719 -0.213173 -1.668061 9 6 0 -1.761516 -1.443299 -0.463477 10 1 0 -1.874670 -2.377777 -1.027954 11 1 0 -0.197712 -2.306788 0.793471 12 1 0 -1.873270 1.881248 -0.516228 13 6 0 -0.542138 -0.198597 1.467952 14 1 0 -0.302060 -0.602165 2.475709 15 1 0 0.249460 0.545217 1.162236 16 6 0 -1.828655 0.616184 1.320605 17 1 0 -1.862655 1.578095 1.869019 18 1 0 -2.553436 -0.153909 1.679653 19 6 0 0.948229 1.326963 -0.462967 20 6 0 1.879045 -0.701609 -0.071969 21 8 0 2.041641 0.671178 0.150834 22 8 0 0.776792 2.478338 -0.102377 23 8 0 2.729478 -1.436715 0.403066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3289113 0.8455265 0.6833538 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9219338838 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.011820 0.006448 0.009370 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.252867863360E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236154 0.006864189 0.000072996 2 6 0.038631452 0.003169124 0.038967132 3 6 -0.006939714 -0.007791195 -0.021867083 4 6 0.012864997 0.005610149 0.020742980 5 1 -0.012782541 -0.014616120 -0.009674764 6 1 -0.004853598 -0.006945102 -0.006093241 7 6 -0.034880746 -0.016622311 -0.003946555 8 1 0.001554750 -0.001015387 0.000991409 9 6 0.007334077 0.031315810 -0.009062417 10 1 0.005102363 0.003905254 0.002965519 11 1 0.002372960 0.004756245 0.004411861 12 1 0.002685636 -0.003383567 -0.002318001 13 6 0.015185866 0.001126940 0.000235420 14 1 -0.000665556 0.002035179 0.006860396 15 1 0.005340675 0.023839797 -0.002214274 16 6 -0.017794733 0.001317482 -0.034821881 17 1 -0.000346740 0.004114194 0.000638579 18 1 0.006175481 -0.007829827 0.022417930 19 6 0.000019644 -0.012860026 0.004919650 20 6 -0.001363008 -0.003993394 -0.012646754 21 8 -0.004089234 -0.003960110 -0.006077475 22 8 -0.012726776 -0.011405408 0.005717047 23 8 0.000410900 0.002368084 -0.000218473 ------------------------------------------------------------------- Cartesian Forces: Max 0.038967132 RMS 0.012863691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022364685 RMS 0.004713407 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05243 0.00539 0.00969 0.01022 0.01212 Eigenvalues --- 0.01472 0.01713 0.01945 0.02239 0.02346 Eigenvalues --- 0.02591 0.02754 0.03020 0.03481 0.03748 Eigenvalues --- 0.04233 0.04492 0.05219 0.05619 0.06455 Eigenvalues --- 0.06538 0.07080 0.07438 0.07577 0.07846 Eigenvalues --- 0.08260 0.08710 0.09995 0.10428 0.11187 Eigenvalues --- 0.11829 0.12972 0.13470 0.14871 0.15258 Eigenvalues --- 0.15791 0.16333 0.18471 0.20269 0.21912 Eigenvalues --- 0.22516 0.24980 0.26173 0.30869 0.31326 Eigenvalues --- 0.33187 0.33912 0.34198 0.34214 0.34295 Eigenvalues --- 0.34349 0.34413 0.35012 0.35716 0.35811 Eigenvalues --- 0.35978 0.37412 0.40056 0.42680 0.64045 Eigenvalues --- 0.69114 0.87574 1.079631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.60040 0.43170 -0.20028 0.17587 -0.17242 D36 D13 R20 D29 D30 1 -0.13646 0.13155 0.12873 0.12654 0.12427 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08172 0.60040 0.01461 -0.05243 2 R2 -0.09715 -0.05722 0.00334 0.00539 3 R3 0.00741 -0.01699 0.00153 0.00969 4 R4 -0.00434 0.01506 -0.00150 0.01022 5 R5 0.07721 -0.08609 0.00076 0.01212 6 R6 0.00792 -0.01554 -0.01931 0.01472 7 R7 0.01768 -0.02640 0.00056 0.01713 8 R8 -0.09535 0.43170 -0.00426 0.01945 9 R9 0.00748 -0.08856 0.00970 0.02239 10 R10 0.00867 -0.00836 -0.02526 0.02346 11 R11 0.00397 -0.01722 0.00687 0.02591 12 R12 0.00799 -0.00696 0.00543 0.02754 13 R13 -0.00574 0.01819 -0.00715 0.03020 14 R14 0.00464 0.00789 -0.00761 0.03481 15 R15 -0.05559 0.10125 -0.01814 0.03748 16 R16 0.00517 0.00572 -0.01174 0.04233 17 R17 0.00948 0.00232 -0.01293 0.04492 18 R18 0.00289 -0.00256 -0.00624 0.05219 19 R19 -0.00287 -0.00144 -0.00087 0.05619 20 R20 0.60547 0.12873 -0.00512 0.06455 21 R21 0.00911 0.00470 0.00345 0.06538 22 R22 0.01010 0.01768 -0.00745 0.07080 23 R23 -0.01235 0.03671 -0.00294 0.07438 24 R24 -0.00326 0.02450 0.00283 0.07577 25 R25 -0.01432 0.01754 0.00200 0.07846 26 R26 -0.00790 0.00510 -0.00193 0.08260 27 A1 -0.07366 0.01364 -0.00530 0.08710 28 A2 0.03957 -0.09869 0.00082 0.09995 29 A3 0.02538 -0.05653 0.00259 0.10428 30 A4 -0.00621 0.02307 0.00032 0.11187 31 A5 0.05010 0.01839 0.00104 0.11829 32 A6 -0.04768 -0.01654 0.01476 0.12972 33 A7 -0.00878 -0.10492 -0.00335 0.13470 34 A8 -0.07024 -0.03856 -0.00330 0.14871 35 A9 -0.01882 -0.04759 0.00832 0.15258 36 A10 0.08548 0.00795 0.00339 0.15791 37 A11 -0.06698 0.07332 0.00001 0.16333 38 A12 0.04802 0.02933 0.00924 0.18471 39 A13 -0.03081 -0.02392 0.00415 0.20269 40 A14 0.11520 -0.06064 0.00210 0.21912 41 A15 -0.00993 -0.00228 -0.00054 0.22516 42 A16 -0.00736 0.02044 0.00019 0.24980 43 A17 -0.00421 -0.01200 0.00295 0.26173 44 A18 -0.00926 0.01783 -0.00138 0.30869 45 A19 0.15059 -0.04113 -0.00234 0.31326 46 A20 0.00282 0.02275 -0.00550 0.33187 47 A21 -0.01721 0.01764 -0.00368 0.33912 48 A22 -0.04537 -0.03812 -0.00089 0.34198 49 A23 0.00397 -0.03117 -0.00149 0.34214 50 A24 -0.02193 0.00012 0.00112 0.34295 51 A25 -0.05617 -0.00413 -0.00043 0.34349 52 A26 0.07031 0.02641 -0.00294 0.34413 53 A27 -0.00636 -0.02192 0.00559 0.35012 54 A28 0.00251 0.01578 -0.00069 0.35716 55 A29 -0.01052 0.00734 0.00034 0.35811 56 A30 0.00549 -0.02792 0.00043 0.35978 57 A31 -0.01185 0.01095 -0.00071 0.37412 58 A32 0.01020 -0.02687 -0.00384 0.40056 59 A33 0.00102 0.03684 0.02442 0.42680 60 A34 0.00246 -0.00929 -0.00032 0.64045 61 A35 0.01051 -0.02474 -0.01442 0.69114 62 A36 -0.01088 0.01162 0.00228 0.87574 63 A37 -0.10668 0.04214 -0.00543 1.07963 64 A38 0.09238 0.02554 0.000001000.00000 65 A39 0.01013 0.00120 0.000001000.00000 66 A40 0.07658 -0.01677 0.000001000.00000 67 A41 0.04408 0.00247 0.000001000.00000 68 A42 -0.12054 0.01328 0.000001000.00000 69 A43 -0.08592 -0.01821 0.000001000.00000 70 A44 -0.04606 -0.02198 0.000001000.00000 71 A45 0.06400 0.02433 0.000001000.00000 72 A46 -0.01384 0.00250 0.000001000.00000 73 A47 -0.00091 -0.01628 0.000001000.00000 74 A48 0.01711 0.00618 0.000001000.00000 75 A49 -0.01635 0.00942 0.000001000.00000 76 A50 0.01040 0.00146 0.000001000.00000 77 A51 -0.02546 0.02065 0.000001000.00000 78 D1 0.07209 -0.03626 0.000001000.00000 79 D2 -0.00748 -0.02729 0.000001000.00000 80 D3 -0.01114 -0.01633 0.000001000.00000 81 D4 0.08614 -0.04588 0.000001000.00000 82 D5 0.00657 -0.03690 0.000001000.00000 83 D6 0.00291 -0.02595 0.000001000.00000 84 D7 0.02206 -0.03146 0.000001000.00000 85 D8 -0.05751 -0.02248 0.000001000.00000 86 D9 -0.06117 -0.01153 0.000001000.00000 87 D10 -0.01488 0.02393 0.000001000.00000 88 D11 0.04540 -0.05230 0.000001000.00000 89 D12 -0.06840 0.06825 0.000001000.00000 90 D13 -0.01558 0.13155 0.000001000.00000 91 D14 0.04470 0.05532 0.000001000.00000 92 D15 -0.06910 0.17587 0.000001000.00000 93 D16 0.01256 -0.02683 0.000001000.00000 94 D17 0.07284 -0.10306 0.000001000.00000 95 D18 -0.04096 0.01749 0.000001000.00000 96 D19 -0.02701 0.00235 0.000001000.00000 97 D20 -0.04626 -0.02552 0.000001000.00000 98 D21 0.02983 0.00343 0.000001000.00000 99 D22 0.01058 -0.02443 0.000001000.00000 100 D23 0.05449 -0.17242 0.000001000.00000 101 D24 0.03524 -0.20028 0.000001000.00000 102 D25 0.00790 0.04912 0.000001000.00000 103 D26 0.03539 0.04685 0.000001000.00000 104 D27 -0.07779 -0.07587 0.000001000.00000 105 D28 -0.05029 -0.07814 0.000001000.00000 106 D29 0.04258 0.12654 0.000001000.00000 107 D30 0.07007 0.12427 0.000001000.00000 108 D31 -0.04272 -0.00845 0.000001000.00000 109 D32 0.06596 0.00956 0.000001000.00000 110 D33 0.02404 -0.03224 0.000001000.00000 111 D34 -0.09726 -0.11267 0.000001000.00000 112 D35 0.01143 -0.09466 0.000001000.00000 113 D36 -0.03050 -0.13646 0.000001000.00000 114 D37 0.02953 0.05601 0.000001000.00000 115 D38 0.13821 0.07403 0.000001000.00000 116 D39 0.09629 0.03222 0.000001000.00000 117 D40 0.00401 -0.01952 0.000001000.00000 118 D41 -0.01034 -0.03174 0.000001000.00000 119 D42 0.02342 -0.01660 0.000001000.00000 120 D43 0.00152 -0.00432 0.000001000.00000 121 D44 -0.01283 -0.01654 0.000001000.00000 122 D45 0.02093 -0.00140 0.000001000.00000 123 D46 0.01785 -0.00070 0.000001000.00000 124 D47 0.00350 -0.01292 0.000001000.00000 125 D48 0.03725 0.00222 0.000001000.00000 126 D49 0.12218 -0.03792 0.000001000.00000 127 D50 0.10803 -0.06915 0.000001000.00000 128 D51 0.00830 0.04265 0.000001000.00000 129 D52 -0.00585 0.01143 0.000001000.00000 130 D53 0.08819 -0.05947 0.000001000.00000 131 D54 0.07404 -0.09070 0.000001000.00000 132 D55 -0.16105 0.04478 0.000001000.00000 133 D56 -0.15985 0.02260 0.000001000.00000 134 D57 -0.16753 0.04609 0.000001000.00000 135 D58 -0.11484 0.07952 0.000001000.00000 136 D59 -0.11364 0.05734 0.000001000.00000 137 D60 -0.12131 0.08083 0.000001000.00000 138 D61 -0.03690 -0.02107 0.000001000.00000 139 D62 -0.03570 -0.04326 0.000001000.00000 140 D63 -0.04337 -0.01977 0.000001000.00000 141 D64 0.03718 -0.03586 0.000001000.00000 142 D65 0.04291 -0.01308 0.000001000.00000 143 D66 -0.12228 0.01503 0.000001000.00000 144 D67 -0.11655 0.03781 0.000001000.00000 145 D68 -0.06302 0.08208 0.000001000.00000 146 D69 -0.05729 0.10486 0.000001000.00000 147 D70 -0.02300 -0.05902 0.000001000.00000 148 D71 -0.00647 -0.03059 0.000001000.00000 149 D72 -0.00553 -0.05742 0.000001000.00000 150 D73 0.01100 -0.02899 0.000001000.00000 151 D74 -0.09706 0.04138 0.000001000.00000 152 D75 -0.10349 0.02968 0.000001000.00000 153 D76 -0.09622 0.00250 0.000001000.00000 154 D77 0.04607 -0.00439 0.000001000.00000 155 D78 -0.04756 -0.02379 0.000001000.00000 156 D79 0.11764 -0.01187 0.000001000.00000 157 D80 0.05410 -0.03121 0.000001000.00000 158 D81 -0.03953 -0.05062 0.000001000.00000 159 D82 0.12567 -0.03870 0.000001000.00000 160 D83 0.05313 -0.01437 0.000001000.00000 161 D84 -0.04050 -0.03377 0.000001000.00000 162 D85 0.12470 -0.02186 0.000001000.00000 163 D86 0.20612 -0.08752 0.000001000.00000 164 D87 -0.00343 -0.02464 0.000001000.00000 165 D88 0.02371 0.00121 0.000001000.00000 166 D89 0.06925 -0.02028 0.000001000.00000 167 D90 0.05185 -0.04692 0.000001000.00000 168 D91 -0.01761 0.03815 0.000001000.00000 169 D92 -0.02143 0.01993 0.000001000.00000 RFO step: Lambda0=3.797418141D-03 Lambda=-3.70674198D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03606589 RMS(Int)= 0.00186498 Iteration 2 RMS(Cart)= 0.00155413 RMS(Int)= 0.00078746 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00078745 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26855 0.01375 0.00000 -0.09822 -0.09816 4.17039 R2 2.69607 0.00656 0.00000 0.06008 0.06099 2.75706 R3 2.05378 0.00023 0.00000 0.01050 0.01050 2.06428 R4 2.78830 0.00231 0.00000 0.00307 0.00254 2.79084 R5 2.71791 -0.01745 0.00000 -0.01347 -0.01315 2.70477 R6 2.07125 -0.00035 0.00000 0.00164 0.00164 2.07289 R7 2.86943 0.00075 0.00000 0.01430 0.01458 2.88401 R8 3.85304 0.00859 0.00000 -0.08722 -0.08710 3.76594 R9 2.70645 -0.00669 0.00000 0.00007 -0.00032 2.70612 R10 2.08668 -0.00015 0.00000 0.00211 0.00211 2.08879 R11 2.87890 0.00217 0.00000 -0.00223 -0.00258 2.87632 R12 2.06586 0.00017 0.00000 0.00574 0.00574 2.07160 R13 2.80491 0.00350 0.00000 0.01150 0.01175 2.81666 R14 2.06317 0.00193 0.00000 0.00266 0.00266 2.06583 R15 2.59414 0.02236 0.00000 0.02202 0.02191 2.61605 R16 2.07413 0.00167 0.00000 0.00172 0.00172 2.07585 R17 2.10098 0.00149 0.00000 0.00176 0.00176 2.10274 R18 2.13242 0.00239 0.00000 0.00067 0.00098 2.13340 R19 2.89116 0.00259 0.00000 -0.00772 -0.00767 2.88349 R20 4.47761 0.02206 0.00000 0.16503 0.16504 4.64264 R21 2.09341 0.00108 0.00000 0.00337 0.00337 2.09678 R22 2.11047 0.00411 0.00000 -0.01138 -0.01138 2.09909 R23 2.67405 0.00597 0.00000 0.00270 0.00226 2.67631 R24 2.30289 0.00264 0.00000 -0.00723 -0.00749 2.29540 R25 2.64604 0.00377 0.00000 0.00559 0.00529 2.65133 R26 2.30614 0.00160 0.00000 -0.00183 -0.00183 2.30432 A1 1.99656 -0.00235 0.00000 -0.02318 -0.02346 1.97310 A2 1.26560 0.00339 0.00000 0.05307 0.05399 1.31959 A3 1.67000 0.00097 0.00000 0.02514 0.02558 1.69558 A4 2.16704 0.00144 0.00000 0.01287 0.01242 2.17946 A5 1.83777 0.00126 0.00000 -0.00116 -0.00105 1.83672 A6 2.26696 -0.00331 0.00000 -0.02335 -0.02596 2.24100 A7 1.56946 -0.00160 0.00000 -0.00318 -0.00285 1.56660 A8 1.67824 -0.00245 0.00000 -0.01202 -0.01186 1.66638 A9 2.02100 -0.00308 0.00000 -0.01345 -0.01351 2.00748 A10 2.20452 0.00138 0.00000 0.00887 0.00882 2.21334 A11 1.89087 -0.00009 0.00000 -0.00457 -0.00555 1.88531 A12 2.02799 0.00287 0.00000 0.01282 0.01317 2.04115 A13 1.60287 -0.00096 0.00000 0.00867 0.00864 1.61151 A14 1.61518 0.00658 0.00000 0.07698 0.07714 1.69232 A15 1.75929 0.00093 0.00000 -0.00034 -0.00063 1.75866 A16 2.06510 0.00048 0.00000 -0.00136 -0.00319 2.06191 A17 2.15165 -0.00305 0.00000 -0.01637 -0.01714 2.13450 A18 2.02556 0.00069 0.00000 -0.00712 -0.00832 2.01724 A19 1.66787 0.00396 0.00000 0.03906 0.03936 1.70723 A20 2.22228 0.00025 0.00000 -0.00069 -0.00304 2.21923 A21 1.87597 -0.00024 0.00000 -0.01284 -0.01393 1.86204 A22 1.60749 0.00180 0.00000 0.02696 0.02713 1.63463 A23 1.76564 0.00157 0.00000 0.02739 0.02759 1.79324 A24 2.12733 -0.00264 0.00000 -0.02010 -0.02175 2.10558 A25 2.15219 -0.00142 0.00000 -0.00364 -0.00400 2.14820 A26 1.91699 0.00514 0.00000 0.02728 0.02692 1.94391 A27 2.16949 -0.00215 0.00000 -0.00807 -0.00867 2.16081 A28 2.08036 -0.00207 0.00000 -0.00150 -0.00217 2.07818 A29 2.05754 0.00185 0.00000 0.00704 0.00722 2.06476 A30 2.12965 0.00000 0.00000 -0.00723 -0.00681 2.12284 A31 1.88880 0.00121 0.00000 0.02107 0.02189 1.91069 A32 2.00307 -0.00007 0.00000 0.00495 0.00498 2.00805 A33 1.82749 0.00201 0.00000 0.01579 0.01542 1.84291 A34 1.91066 -0.00010 0.00000 -0.01033 -0.01120 1.89946 A35 2.05126 -0.00175 0.00000 -0.02662 -0.02670 2.02456 A36 1.78520 -0.00144 0.00000 -0.00605 -0.00622 1.77898 A37 2.56531 -0.00179 0.00000 -0.04184 -0.04119 2.52413 A38 1.73624 0.00626 0.00000 0.03095 0.03089 1.76713 A39 1.94156 -0.00032 0.00000 0.00453 0.00453 1.94609 A40 2.01106 -0.00628 0.00000 -0.06351 -0.06812 1.94294 A41 2.02702 -0.00180 0.00000 -0.00858 -0.00902 2.01800 A42 1.71887 0.00755 0.00000 0.10479 0.10729 1.82616 A43 2.00388 -0.00342 0.00000 -0.04791 -0.05088 1.95300 A44 1.92635 -0.00252 0.00000 -0.00340 -0.00330 1.92304 A45 2.33637 0.00224 0.00000 0.00223 0.00206 2.33844 A46 2.00227 0.00041 0.00000 0.00417 0.00411 2.00638 A47 1.90532 -0.00137 0.00000 -0.00069 -0.00025 1.90507 A48 2.34229 0.00037 0.00000 -0.00043 -0.00065 2.34164 A49 2.03499 0.00101 0.00000 0.00123 0.00100 2.03599 A50 1.87089 0.00239 0.00000 0.01599 0.01570 1.88658 A51 0.95012 0.00161 0.00000 -0.01728 -0.01647 0.93364 D1 -1.05519 0.00179 0.00000 0.01918 0.01957 -1.03562 D2 3.01939 0.00081 0.00000 0.01160 0.01190 3.03128 D3 0.87190 0.00032 0.00000 0.01000 0.00959 0.88150 D4 1.04335 0.00478 0.00000 0.05381 0.05316 1.09651 D5 -1.16526 0.00379 0.00000 0.04623 0.04549 -1.11977 D6 2.97044 0.00330 0.00000 0.04463 0.04318 3.01363 D7 -2.96892 0.00050 0.00000 0.01369 0.01429 -2.95463 D8 1.10566 -0.00049 0.00000 0.00612 0.00661 1.11227 D9 -1.04183 -0.00097 0.00000 0.00452 0.00431 -1.03751 D10 -0.09686 -0.00204 0.00000 -0.01101 -0.01124 -0.10810 D11 1.59485 0.00339 0.00000 0.05361 0.05372 1.64857 D12 -1.90449 -0.00504 0.00000 -0.05144 -0.05156 -1.95605 D13 -1.57655 -0.00540 0.00000 -0.06868 -0.06962 -1.64617 D14 0.11516 0.00002 0.00000 -0.00406 -0.00465 0.11050 D15 2.89900 -0.00841 0.00000 -0.10911 -0.10994 2.78906 D16 1.71299 -0.00116 0.00000 0.00860 0.00867 1.72167 D17 -2.87849 0.00427 0.00000 0.07322 0.07364 -2.80485 D18 -0.09464 -0.00416 0.00000 -0.03183 -0.03165 -0.12629 D19 2.17305 0.00176 0.00000 0.00114 0.00113 2.17417 D20 -0.74742 0.00107 0.00000 -0.01721 -0.01718 -0.76461 D21 0.12704 0.00361 0.00000 0.01715 0.01723 0.14427 D22 -2.79343 0.00292 0.00000 -0.00120 -0.00108 -2.79451 D23 -2.85491 0.00759 0.00000 0.09610 0.09463 -2.76029 D24 0.50780 0.00690 0.00000 0.07774 0.07632 0.58412 D25 -1.79746 -0.00070 0.00000 -0.00666 -0.00704 -1.80450 D26 1.03946 0.00427 0.00000 0.04416 0.04437 1.08382 D27 -0.09419 -0.00481 0.00000 -0.02313 -0.02319 -0.11738 D28 2.74273 0.00016 0.00000 0.02770 0.02822 2.77095 D29 2.43920 0.00320 0.00000 0.00964 0.00930 2.44850 D30 -1.00707 0.00817 0.00000 0.06047 0.06071 -0.94636 D31 -0.23383 -0.00243 0.00000 -0.03315 -0.03336 -0.26719 D32 1.91232 -0.00109 0.00000 -0.02339 -0.02365 1.88867 D33 -2.05112 -0.01253 0.00000 -0.15079 -0.14883 -2.19994 D34 1.49627 -0.00565 0.00000 -0.04496 -0.04516 1.45111 D35 -2.64077 -0.00431 0.00000 -0.03520 -0.03545 -2.67621 D36 -0.32102 -0.01575 0.00000 -0.16260 -0.16062 -0.48164 D37 -2.18417 0.00099 0.00000 -0.01669 -0.01721 -2.20138 D38 -0.03802 0.00232 0.00000 -0.00694 -0.00750 -0.04552 D39 2.28173 -0.00911 0.00000 -0.13434 -0.13267 2.14906 D40 1.17162 0.00002 0.00000 -0.00144 -0.00208 1.16954 D41 -1.05930 -0.00099 0.00000 -0.00960 -0.01022 -1.06952 D42 3.07546 0.00100 0.00000 -0.00055 -0.00072 3.07474 D43 -3.04404 0.00084 0.00000 0.00244 0.00239 -3.04165 D44 1.00823 -0.00017 0.00000 -0.00572 -0.00575 1.00248 D45 -1.14020 0.00182 0.00000 0.00334 0.00375 -1.13645 D46 -0.99965 0.00324 0.00000 0.01332 0.01353 -0.98612 D47 3.05261 0.00224 0.00000 0.00515 0.00539 3.05800 D48 0.90418 0.00423 0.00000 0.01421 0.01490 0.91908 D49 -1.51522 0.00630 0.00000 0.07574 0.07572 -1.43950 D50 1.44117 0.00500 0.00000 0.06504 0.06490 1.50608 D51 3.12940 -0.00070 0.00000 -0.01647 -0.01656 3.11283 D52 -0.19739 -0.00199 0.00000 -0.02717 -0.02738 -0.22478 D53 0.30342 0.00616 0.00000 0.07801 0.07733 0.38075 D54 -3.02337 0.00487 0.00000 0.06730 0.06651 -2.95686 D55 -2.14541 -0.00700 0.00000 -0.06305 -0.06292 -2.20833 D56 -0.00610 -0.00625 0.00000 -0.05709 -0.05717 -0.06327 D57 1.93657 -0.00680 0.00000 -0.05260 -0.05294 1.88362 D58 2.40196 -0.00554 0.00000 -0.06855 -0.06791 2.33406 D59 -1.74191 -0.00479 0.00000 -0.06260 -0.06216 -1.80407 D60 0.20076 -0.00534 0.00000 -0.05811 -0.05793 0.14283 D61 -0.43057 0.00119 0.00000 0.02295 0.02285 -0.40772 D62 1.70874 0.00194 0.00000 0.02891 0.02860 1.73734 D63 -2.63178 0.00140 0.00000 0.03340 0.03283 -2.59895 D64 0.03394 0.00311 0.00000 0.03662 0.03614 0.07008 D65 -3.06841 0.00286 0.00000 0.03297 0.03262 -3.03580 D66 -1.70337 -0.00165 0.00000 -0.01192 -0.01238 -1.71574 D67 1.47746 -0.00190 0.00000 -0.01556 -0.01590 1.46156 D68 2.84142 -0.00408 0.00000 -0.05677 -0.05634 2.78508 D69 -0.26094 -0.00433 0.00000 -0.06042 -0.05987 -0.32080 D70 0.10426 -0.00595 0.00000 -0.06195 -0.06276 0.04150 D71 -2.84417 -0.00479 0.00000 -0.05239 -0.05313 -2.89730 D72 2.93751 -0.00075 0.00000 -0.00948 -0.00985 2.92766 D73 -0.01092 0.00041 0.00000 0.00008 -0.00022 -0.01114 D74 1.50800 0.00002 0.00000 -0.00225 -0.00218 1.50582 D75 -2.64770 0.00148 0.00000 0.02087 0.02139 -2.62631 D76 -0.45976 -0.00148 0.00000 -0.01946 -0.01889 -0.47865 D77 -0.96041 0.00165 0.00000 0.02171 0.02235 -0.93807 D78 -3.04460 -0.00123 0.00000 -0.00010 0.00070 -3.04390 D79 1.09037 -0.00132 0.00000 -0.00893 -0.00750 1.08287 D80 -3.05636 -0.00036 0.00000 -0.00104 -0.00074 -3.05710 D81 1.14263 -0.00324 0.00000 -0.02285 -0.02238 1.12025 D82 -1.00558 -0.00333 0.00000 -0.03168 -0.03059 -1.03617 D83 1.13448 0.00177 0.00000 0.03097 0.03143 1.16592 D84 -0.94971 -0.00111 0.00000 0.00916 0.00979 -0.93992 D85 -3.09792 -0.00120 0.00000 0.00034 0.00158 -3.09634 D86 -1.66962 0.00540 0.00000 0.05155 0.05134 -1.61828 D87 -0.10730 -0.00180 0.00000 0.00437 0.00417 -0.10313 D88 2.85932 -0.00091 0.00000 0.01884 0.01859 2.87791 D89 1.60870 -0.00039 0.00000 0.02504 0.02443 1.63313 D90 -1.30456 -0.00085 0.00000 0.00681 0.00617 -1.29839 D91 0.04528 -0.00077 0.00000 -0.02536 -0.02544 0.01984 D92 -3.12776 -0.00057 0.00000 -0.02247 -0.02265 3.13277 Item Value Threshold Converged? Maximum Force 0.022365 0.000450 NO RMS Force 0.004713 0.000300 NO Maximum Displacement 0.177664 0.001800 NO RMS Displacement 0.036181 0.001200 NO Predicted change in Energy=-1.984440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256878 -0.570866 0.572285 2 6 0 0.501451 0.075635 2.541367 3 6 0 1.053167 1.703899 0.585937 4 6 0 0.170221 0.299301 -0.518130 5 1 0 0.306035 -1.430853 0.942179 6 1 0 1.041278 0.164939 -1.170015 7 6 0 1.843307 -0.055102 2.060793 8 1 0 2.491481 -0.895727 2.322105 9 6 0 2.087525 0.806738 1.005319 10 1 0 2.972479 0.695932 0.364018 11 1 0 1.273995 2.404445 -0.240043 12 1 0 -0.064653 -0.664759 3.119800 13 6 0 -0.093436 2.108160 1.501693 14 1 0 -0.239473 3.210000 1.449024 15 1 0 -1.078279 1.599403 1.287758 16 6 0 0.260544 1.545246 2.875056 17 1 0 -0.518013 1.662455 3.656881 18 1 0 1.206682 2.056767 3.152593 19 6 0 -1.676572 -0.235699 0.802983 20 6 0 -1.051688 0.992426 -1.016263 21 8 0 -2.143641 0.636424 -0.210423 22 8 0 -2.440637 -0.395843 1.733572 23 8 0 -1.282900 1.739326 -1.951997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206878 0.000000 3 C 2.625063 2.603717 0.000000 4 C 1.458976 3.085492 1.992850 0.000000 5 H 1.092369 2.205696 3.242188 2.268123 0.000000 6 H 2.293954 3.751499 2.334931 1.096242 2.747453 7 C 2.625346 1.431300 2.427674 3.094456 2.346741 8 H 3.274275 2.225273 3.441087 3.857885 2.639457 9 C 2.753458 2.325851 1.432017 2.500888 2.860858 10 H 3.475183 3.351357 2.179221 2.964481 3.459394 11 H 3.443242 3.708964 1.105337 2.393173 4.128450 12 H 2.556481 1.096924 3.644245 3.770824 2.338021 13 C 2.840368 2.359231 1.522083 2.724183 3.605170 14 H 3.881227 3.400945 2.164297 3.536908 4.700212 15 H 2.428306 2.527638 2.246450 2.551520 3.349358 16 C 3.169923 1.526153 2.427651 3.615834 3.548979 17 H 3.817151 2.191273 3.449786 4.445512 4.197287 18 H 3.962884 2.189939 2.595344 4.199661 4.226179 19 C 1.476851 2.804049 3.355685 2.332855 2.319158 20 C 2.366239 3.988668 2.739280 1.490510 3.398703 21 O 2.372774 3.857894 3.463131 2.358452 3.406323 22 O 2.479521 3.087185 4.234696 3.517097 3.040026 23 O 3.572353 5.112934 3.449576 2.498241 4.577226 6 7 8 9 10 6 H 0.000000 7 C 3.336133 0.000000 8 H 3.927213 1.093190 0.000000 9 C 2.497722 1.384354 2.189862 0.000000 10 H 2.522845 2.172125 2.568821 1.098494 0.000000 11 H 2.436061 3.415747 4.351782 2.182985 2.483698 12 H 4.507105 2.265720 2.687654 3.356814 4.320878 13 C 3.493094 2.956902 4.047000 2.587794 3.562096 14 H 4.215696 3.920858 5.007732 3.374532 4.220713 15 H 3.548360 3.445378 4.476464 3.275729 4.251846 16 C 4.344812 2.393591 3.352788 2.716463 3.792260 17 H 5.288938 3.327661 4.169289 3.814690 4.894961 18 H 4.721368 2.461160 3.325303 2.636142 3.570163 19 C 3.382298 3.742224 4.485090 3.911015 4.761754 20 C 2.255854 4.352767 5.221481 3.738439 4.264622 21 O 3.359587 4.640300 5.499595 4.405656 5.148613 22 O 4.568263 4.309914 4.992198 4.741393 5.689418 23 O 2.914103 5.394036 6.281513 4.579869 4.955890 11 12 13 14 15 11 H 0.000000 12 H 4.743472 0.000000 13 C 2.234120 3.210636 0.000000 14 H 2.406751 4.223247 1.112723 0.000000 15 H 2.918126 3.083868 1.128945 1.823082 0.000000 16 C 3.386612 2.247171 1.525877 2.248331 2.077233 17 H 4.352913 2.431032 2.241373 2.710555 2.435286 18 H 3.411069 3.004009 2.102004 2.514649 2.984600 19 C 4.094399 2.854823 2.913450 3.788861 1.990116 20 C 2.829331 4.563717 2.916027 3.413938 2.382780 21 O 3.847988 4.135898 3.049703 3.605956 2.075301 22 O 5.053242 2.763918 3.439935 4.234170 2.456782 23 O 3.148155 5.743420 3.671353 3.849489 3.249225 16 17 18 19 20 16 C 0.000000 17 H 1.109567 0.000000 18 H 1.110791 1.839662 0.000000 19 C 3.349279 3.618008 4.369121 0.000000 20 C 4.143661 4.751002 4.859261 2.282198 0.000000 21 O 4.015750 4.318732 4.954989 1.416243 1.403024 22 O 3.516703 3.410601 4.618642 1.214676 3.379062 23 O 5.071521 5.661313 5.688201 3.412568 1.219392 21 22 23 21 O 0.000000 22 O 2.221012 0.000000 23 O 2.233909 4.413923 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114774 0.412706 -1.202941 2 6 0 -1.788907 0.876684 -0.187543 3 6 0 -0.730070 -1.401845 0.495470 4 6 0 0.619523 -0.919766 -0.889322 5 1 0 -0.577523 0.642986 -2.015939 6 1 0 0.461631 -1.839783 -1.464112 7 6 0 -2.399921 -0.244846 -0.833647 8 1 0 -3.074707 -0.146515 -1.688082 9 6 0 -1.791280 -1.432491 -0.465553 10 1 0 -1.965549 -2.364970 -1.019450 11 1 0 -0.273701 -2.361757 0.798899 12 1 0 -1.828098 1.923801 -0.511970 13 6 0 -0.554198 -0.251414 1.476446 14 1 0 -0.371033 -0.657922 2.495934 15 1 0 0.271900 0.473886 1.219504 16 6 0 -1.798074 0.617767 1.316459 17 1 0 -1.798073 1.566137 1.892420 18 1 0 -2.641804 -0.043580 1.607314 19 6 0 0.965548 1.341458 -0.431778 20 6 0 1.860794 -0.729225 -0.086475 21 8 0 2.046352 0.640132 0.156228 22 8 0 0.839207 2.491618 -0.062174 23 8 0 2.715420 -1.482556 0.348295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3143977 0.8513938 0.6807383 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3419839052 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.009084 -0.000243 0.008093 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.501314080151E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0001 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 0.006674292 0.018573063 0.002533566 2 6 0.016792048 0.008098695 0.019795221 3 6 -0.020959036 -0.011934444 -0.026487350 4 6 0.009614852 0.009140667 0.033437175 5 1 -0.013096026 -0.010123579 -0.013483623 6 1 -0.006458232 -0.008652248 -0.003888313 7 6 -0.013252329 -0.003687237 -0.019629350 8 1 0.001394253 0.000067259 0.000777070 9 6 0.008946218 0.006772444 0.010563177 10 1 0.003491783 0.003626420 0.003409064 11 1 0.001444741 0.002631915 0.003506046 12 1 0.004006288 -0.001987096 -0.000807986 13 6 0.015991365 0.001124817 0.007020700 14 1 0.000797161 0.001538624 0.004746456 15 1 0.005522357 0.021464373 -0.003659147 16 6 -0.014753102 -0.009175059 -0.023740903 17 1 -0.002263535 0.002780901 -0.000765868 18 1 0.004871781 -0.000467903 0.013985708 19 6 0.009660160 -0.008902033 -0.008139794 20 6 0.001269485 -0.010143335 -0.003777915 21 8 -0.002911923 -0.002938745 -0.006027664 22 8 -0.016610773 -0.010688385 0.011344431 23 8 -0.000171827 0.002880887 -0.000710700 ------------------------------------------------------------------- Cartesian Forces: Max 0.033437175 RMS 0.010812806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017690192 RMS 0.003367969 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06796 0.00537 0.00981 0.01016 0.01179 Eigenvalues --- 0.01411 0.01737 0.02007 0.02196 0.02398 Eigenvalues --- 0.02685 0.02799 0.03210 0.03489 0.03631 Eigenvalues --- 0.04325 0.04824 0.05111 0.05667 0.06295 Eigenvalues --- 0.06673 0.07007 0.07335 0.07593 0.07759 Eigenvalues --- 0.08259 0.08775 0.09964 0.10350 0.11114 Eigenvalues --- 0.11615 0.12721 0.13424 0.15131 0.15278 Eigenvalues --- 0.15795 0.16353 0.18464 0.20214 0.22074 Eigenvalues --- 0.22638 0.24984 0.26199 0.30880 0.31356 Eigenvalues --- 0.33305 0.33942 0.34199 0.34215 0.34295 Eigenvalues --- 0.34350 0.34412 0.35010 0.35744 0.35811 Eigenvalues --- 0.36042 0.37403 0.40098 0.43130 0.64062 Eigenvalues --- 0.69112 0.87572 1.086031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.56840 0.44976 -0.20995 0.20349 -0.19410 D13 D17 D69 A2 R15 1 0.14701 -0.12830 0.11746 -0.11301 0.11293 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09106 0.56840 -0.01188 -0.06796 2 R2 -0.07766 -0.02515 0.00426 0.00537 3 R3 0.00770 -0.01144 -0.00272 0.00981 4 R4 -0.01175 0.01667 -0.00533 0.01016 5 R5 0.06634 -0.08157 0.00862 0.01179 6 R6 0.00772 -0.01289 -0.01530 0.01411 7 R7 0.01266 -0.02251 -0.00217 0.01737 8 R8 -0.08295 0.44976 0.00227 0.02007 9 R9 0.01806 -0.09576 0.01465 0.02196 10 R10 0.00836 -0.00735 -0.01264 0.02398 11 R11 -0.00260 -0.00977 -0.00165 0.02685 12 R12 0.00800 -0.00416 0.00190 0.02799 13 R13 -0.00454 0.01964 0.00748 0.03210 14 R14 0.00448 0.00587 -0.01145 0.03489 15 R15 -0.04659 0.11293 0.00260 0.03631 16 R16 0.00489 0.00491 -0.00305 0.04325 17 R17 0.00905 -0.00027 -0.01359 0.04824 18 R18 0.00577 0.00040 0.00181 0.05111 19 R19 -0.01641 -0.00265 -0.00604 0.05667 20 R20 0.59647 0.03283 -0.00171 0.06295 21 R21 0.00881 0.00181 -0.00317 0.06673 22 R22 0.00907 0.01340 -0.00236 0.07007 23 R23 -0.01155 0.03613 0.00100 0.07335 24 R24 -0.01223 0.01271 0.00239 0.07593 25 R25 -0.01241 0.02020 0.00167 0.07759 26 R26 -0.00750 0.00364 -0.00197 0.08259 27 A1 -0.08224 0.02020 -0.00250 0.08775 28 A2 0.04673 -0.11301 0.00028 0.09964 29 A3 0.03597 -0.06389 0.00122 0.10350 30 A4 -0.00779 0.02495 -0.00167 0.11114 31 A5 0.04933 0.01147 0.00048 0.11615 32 A6 -0.04841 0.00593 -0.01065 0.12721 33 A7 0.02097 -0.09134 -0.00121 0.13424 34 A8 -0.09175 -0.03007 -0.00343 0.15131 35 A9 -0.02816 -0.03682 -0.00298 0.15278 36 A10 0.08319 0.00891 0.00057 0.15795 37 A11 -0.05643 0.05528 -0.00506 0.16353 38 A12 0.03886 0.02317 0.00416 0.18464 39 A13 -0.01827 -0.02486 0.00233 0.20214 40 A14 0.11591 -0.07957 0.00329 0.22074 41 A15 -0.02039 -0.00349 -0.00332 0.22638 42 A16 -0.01102 0.02455 -0.00005 0.24984 43 A17 -0.00552 -0.00342 0.00052 0.26199 44 A18 -0.01204 0.02074 -0.00252 0.30880 45 A19 0.15060 -0.05983 -0.00135 0.31356 46 A20 -0.00531 0.03382 0.00396 0.33305 47 A21 -0.02237 0.01813 -0.00114 0.33942 48 A22 -0.04358 -0.04350 -0.00186 0.34199 49 A23 0.00715 -0.03709 -0.00265 0.34215 50 A24 -0.02172 0.01383 0.00198 0.34295 51 A25 -0.04896 -0.00284 0.00036 0.34350 52 A26 0.05430 0.01347 -0.00189 0.34412 53 A27 -0.00015 -0.01361 0.00484 0.35010 54 A28 0.00394 0.01673 0.00243 0.35744 55 A29 -0.01031 0.00241 0.00032 0.35811 56 A30 0.00380 -0.02246 0.00280 0.36042 57 A31 -0.00544 0.00052 0.00010 0.37403 58 A32 0.01740 -0.01536 -0.00113 0.40098 59 A33 -0.00127 0.02256 -0.00270 0.43130 60 A34 -0.00378 -0.00068 0.00905 0.64062 61 A35 0.01457 -0.01538 -0.00457 0.69112 62 A36 -0.02045 0.00774 0.00239 0.87572 63 A37 -0.10265 0.05525 -0.01219 1.08603 64 A38 0.09864 0.01942 0.000001000.00000 65 A39 0.01535 -0.00734 0.000001000.00000 66 A40 0.04034 -0.00734 0.000001000.00000 67 A41 0.03210 0.00232 0.000001000.00000 68 A42 -0.03120 -0.01214 0.000001000.00000 69 A43 -0.13327 0.00549 0.000001000.00000 70 A44 -0.04371 -0.01883 0.000001000.00000 71 A45 0.06056 0.01816 0.000001000.00000 72 A46 -0.01315 0.00321 0.000001000.00000 73 A47 0.00009 -0.01869 0.000001000.00000 74 A48 0.01560 0.00726 0.000001000.00000 75 A49 -0.01589 0.01108 0.000001000.00000 76 A50 0.01163 0.00907 0.000001000.00000 77 A51 -0.02561 0.03087 0.000001000.00000 78 D1 0.06895 -0.03494 0.000001000.00000 79 D2 -0.01112 -0.03122 0.000001000.00000 80 D3 0.01174 -0.02448 0.000001000.00000 81 D4 0.07936 -0.04709 0.000001000.00000 82 D5 -0.00071 -0.04338 0.000001000.00000 83 D6 0.02215 -0.03664 0.000001000.00000 84 D7 0.01924 -0.02182 0.000001000.00000 85 D8 -0.06082 -0.01811 0.000001000.00000 86 D9 -0.03796 -0.01136 0.000001000.00000 87 D10 -0.01883 0.02579 0.000001000.00000 88 D11 0.04363 -0.06829 0.000001000.00000 89 D12 -0.07419 0.08227 0.000001000.00000 90 D13 -0.01949 0.14701 0.000001000.00000 91 D14 0.04298 0.05293 0.000001000.00000 92 D15 -0.07484 0.20349 0.000001000.00000 93 D16 0.01559 -0.03423 0.000001000.00000 94 D17 0.07805 -0.12830 0.000001000.00000 95 D18 -0.03977 0.02225 0.000001000.00000 96 D19 -0.03265 0.00062 0.000001000.00000 97 D20 -0.05218 -0.01523 0.000001000.00000 98 D21 0.02882 -0.00082 0.000001000.00000 99 D22 0.00929 -0.01667 0.000001000.00000 100 D23 0.05767 -0.19410 0.000001000.00000 101 D24 0.03814 -0.20995 0.000001000.00000 102 D25 0.01025 0.04795 0.000001000.00000 103 D26 0.03319 0.03387 0.000001000.00000 104 D27 -0.08190 -0.05773 0.000001000.00000 105 D28 -0.05896 -0.07182 0.000001000.00000 106 D29 0.04144 0.11142 0.000001000.00000 107 D30 0.06439 0.09733 0.000001000.00000 108 D31 -0.07247 0.01100 0.000001000.00000 109 D32 0.03286 0.02181 0.000001000.00000 110 D33 -0.10027 0.01782 0.000001000.00000 111 D34 -0.08844 -0.08206 0.000001000.00000 112 D35 0.01688 -0.07125 0.000001000.00000 113 D36 -0.11625 -0.07524 0.000001000.00000 114 D37 0.04191 0.06115 0.000001000.00000 115 D38 0.14723 0.07197 0.000001000.00000 116 D39 0.01410 0.06797 0.000001000.00000 117 D40 0.00066 -0.01483 0.000001000.00000 118 D41 -0.01265 -0.02840 0.000001000.00000 119 D42 0.02203 -0.02129 0.000001000.00000 120 D43 -0.00033 -0.00298 0.000001000.00000 121 D44 -0.01364 -0.01655 0.000001000.00000 122 D45 0.02104 -0.00944 0.000001000.00000 123 D46 0.01458 -0.00434 0.000001000.00000 124 D47 0.00128 -0.01792 0.000001000.00000 125 D48 0.03595 -0.01080 0.000001000.00000 126 D49 0.12751 -0.06482 0.000001000.00000 127 D50 0.11366 -0.08592 0.000001000.00000 128 D51 0.00665 0.03648 0.000001000.00000 129 D52 -0.00720 0.01538 0.000001000.00000 130 D53 0.08980 -0.08618 0.000001000.00000 131 D54 0.07595 -0.10728 0.000001000.00000 132 D55 -0.15512 0.06129 0.000001000.00000 133 D56 -0.15180 0.04968 0.000001000.00000 134 D57 -0.16880 0.06540 0.000001000.00000 135 D58 -0.11741 0.09503 0.000001000.00000 136 D59 -0.11409 0.08342 0.000001000.00000 137 D60 -0.13109 0.09913 0.000001000.00000 138 D61 -0.03640 -0.02575 0.000001000.00000 139 D62 -0.03308 -0.03736 0.000001000.00000 140 D63 -0.05008 -0.02165 0.000001000.00000 141 D64 0.03551 -0.04034 0.000001000.00000 142 D65 0.04324 -0.02754 0.000001000.00000 143 D66 -0.12386 0.03243 0.000001000.00000 144 D67 -0.11613 0.04523 0.000001000.00000 145 D68 -0.06774 0.10466 0.000001000.00000 146 D69 -0.06001 0.11746 0.000001000.00000 147 D70 -0.02133 -0.03012 0.000001000.00000 148 D71 -0.00537 -0.01139 0.000001000.00000 149 D72 -0.00648 -0.04244 0.000001000.00000 150 D73 0.00948 -0.02370 0.000001000.00000 151 D74 -0.08965 0.02970 0.000001000.00000 152 D75 -0.08734 0.01887 0.000001000.00000 153 D76 -0.08339 0.00495 0.000001000.00000 154 D77 0.06360 -0.02379 0.000001000.00000 155 D78 -0.03834 -0.02912 0.000001000.00000 156 D79 0.13482 -0.02851 0.000001000.00000 157 D80 0.06238 -0.03158 0.000001000.00000 158 D81 -0.03956 -0.03691 0.000001000.00000 159 D82 0.13361 -0.03629 0.000001000.00000 160 D83 0.07332 -0.02821 0.000001000.00000 161 D84 -0.02862 -0.03355 0.000001000.00000 162 D85 0.14455 -0.03293 0.000001000.00000 163 D86 0.19240 -0.08837 0.000001000.00000 164 D87 -0.00283 -0.02435 0.000001000.00000 165 D88 0.02301 -0.00927 0.000001000.00000 166 D89 0.06798 -0.02464 0.000001000.00000 167 D90 0.04985 -0.03928 0.000001000.00000 168 D91 -0.01803 0.04110 0.000001000.00000 169 D92 -0.02357 0.03087 0.000001000.00000 RFO step: Lambda0=2.015617782D-03 Lambda=-2.59080658D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.02858577 RMS(Int)= 0.00123232 Iteration 2 RMS(Cart)= 0.00106424 RMS(Int)= 0.00042091 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00042090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17039 0.00437 0.00000 0.13408 0.13345 4.30384 R2 2.75706 -0.01000 0.00000 -0.04862 -0.04874 2.70833 R3 2.06428 -0.00334 0.00000 -0.00770 -0.00770 2.05657 R4 2.79084 -0.00152 0.00000 -0.00016 -0.00032 2.79053 R5 2.70477 -0.00405 0.00000 -0.02625 -0.02603 2.67873 R6 2.07289 -0.00115 0.00000 -0.00575 -0.00575 2.06714 R7 2.88401 -0.00318 0.00000 -0.00782 -0.00791 2.87610 R8 3.76594 -0.00429 0.00000 0.03449 0.03497 3.80091 R9 2.70612 0.00334 0.00000 -0.00627 -0.00630 2.69982 R10 2.08879 -0.00066 0.00000 -0.00229 -0.00229 2.08650 R11 2.87632 -0.00074 0.00000 -0.01341 -0.01344 2.86288 R12 2.07160 -0.00176 0.00000 -0.00354 -0.00354 2.06805 R13 2.81666 -0.00166 0.00000 0.00455 0.00459 2.82125 R14 2.06583 0.00096 0.00000 0.00495 0.00495 2.07078 R15 2.61605 -0.00379 0.00000 0.01180 0.01201 2.62806 R16 2.07585 0.00046 0.00000 0.00271 0.00271 2.07857 R17 2.10274 0.00119 0.00000 0.00461 0.00461 2.10736 R18 2.13340 0.00033 0.00000 -0.00466 -0.00452 2.12888 R19 2.88349 -0.00366 0.00000 0.00274 0.00315 2.88664 R20 4.64264 0.01769 0.00000 0.21177 0.21183 4.85448 R21 2.09678 0.00134 0.00000 0.00524 0.00524 2.10201 R22 2.09909 0.00743 0.00000 0.00515 0.00515 2.10424 R23 2.67631 0.00124 0.00000 0.00964 0.00951 2.68582 R24 2.29540 0.01062 0.00000 0.01689 0.01675 2.31216 R25 2.65133 -0.00166 0.00000 0.00288 0.00276 2.65409 R26 2.30432 0.00234 0.00000 0.00227 0.00227 2.30659 A1 1.97310 -0.00217 0.00000 -0.01225 -0.01271 1.96039 A2 1.31959 0.00433 0.00000 0.00912 0.00950 1.32909 A3 1.69558 0.00132 0.00000 0.00411 0.00426 1.69984 A4 2.17946 -0.00024 0.00000 0.00863 0.00854 2.18800 A5 1.83672 0.00195 0.00000 0.01578 0.01601 1.85273 A6 2.24100 -0.00294 0.00000 -0.02699 -0.02714 2.21386 A7 1.56660 -0.00131 0.00000 -0.04225 -0.04152 1.52508 A8 1.66638 -0.00059 0.00000 -0.02267 -0.02265 1.64372 A9 2.00748 -0.00224 0.00000 -0.02561 -0.02518 1.98231 A10 2.21334 -0.00012 0.00000 0.00194 0.00020 2.21354 A11 1.88531 0.00094 0.00000 0.03462 0.03252 1.91783 A12 2.04115 0.00135 0.00000 0.01337 0.01251 2.05366 A13 1.61151 -0.00029 0.00000 -0.00043 -0.00007 1.61145 A14 1.69232 0.00480 0.00000 0.02654 0.02611 1.71843 A15 1.75866 0.00117 0.00000 0.00059 0.00048 1.75914 A16 2.06191 -0.00046 0.00000 0.00425 0.00430 2.06620 A17 2.13450 -0.00197 0.00000 -0.01662 -0.01733 2.11717 A18 2.01724 0.00025 0.00000 0.00227 0.00254 2.01977 A19 1.70723 0.00471 0.00000 0.02686 0.02702 1.73424 A20 2.21923 -0.00148 0.00000 -0.00416 -0.00459 2.21464 A21 1.86204 0.00016 0.00000 0.00138 0.00109 1.86313 A22 1.63463 0.00144 0.00000 0.00513 0.00515 1.63977 A23 1.79324 0.00116 0.00000 0.00843 0.00829 1.80152 A24 2.10558 -0.00208 0.00000 -0.01571 -0.01592 2.08967 A25 2.14820 -0.00020 0.00000 -0.00221 -0.00208 2.14611 A26 1.94391 0.00292 0.00000 0.02729 0.02673 1.97064 A27 2.16081 -0.00185 0.00000 -0.01795 -0.01786 2.14295 A28 2.07818 -0.00085 0.00000 0.00058 -0.00014 2.07805 A29 2.06476 0.00112 0.00000 0.01019 0.01037 2.07513 A30 2.12284 -0.00044 0.00000 -0.01426 -0.01384 2.10900 A31 1.91069 0.00187 0.00000 0.02176 0.02235 1.93305 A32 2.00805 -0.00095 0.00000 -0.02148 -0.02189 1.98616 A33 1.84291 0.00085 0.00000 0.03331 0.03309 1.87600 A34 1.89946 -0.00080 0.00000 -0.01856 -0.01878 1.88068 A35 2.02456 -0.00070 0.00000 -0.02335 -0.02396 2.00060 A36 1.77898 -0.00050 0.00000 0.00602 0.00634 1.78532 A37 2.52413 -0.00171 0.00000 -0.02651 -0.02635 2.49778 A38 1.76713 0.00387 0.00000 0.01928 0.01845 1.78557 A39 1.94609 0.00138 0.00000 0.01124 0.01181 1.95790 A40 1.94294 -0.00419 0.00000 -0.02536 -0.02699 1.91595 A41 2.01800 -0.00208 0.00000 -0.00261 -0.00289 2.01511 A42 1.82616 0.00347 0.00000 0.05835 0.05921 1.88537 A43 1.95300 -0.00207 0.00000 -0.05289 -0.05331 1.89969 A44 1.92304 -0.00094 0.00000 -0.01101 -0.01103 1.91202 A45 2.33844 0.00214 0.00000 0.01196 0.01193 2.35037 A46 2.00638 -0.00106 0.00000 0.00303 0.00280 2.00919 A47 1.90507 0.00117 0.00000 -0.00149 -0.00142 1.90365 A48 2.34164 -0.00042 0.00000 0.00036 0.00023 2.34187 A49 2.03599 -0.00076 0.00000 0.00053 0.00041 2.03640 A50 1.88658 -0.00273 0.00000 -0.00598 -0.00602 1.88057 A51 0.93364 -0.00087 0.00000 -0.02040 -0.02043 0.91321 D1 -1.03562 0.00141 0.00000 -0.00142 -0.00103 -1.03665 D2 3.03128 0.00173 0.00000 0.00308 0.00311 3.03439 D3 0.88150 0.00144 0.00000 0.01210 0.01184 0.89333 D4 1.09651 0.00270 0.00000 0.01150 0.01183 1.10833 D5 -1.11977 0.00302 0.00000 0.01600 0.01596 -1.10382 D6 3.01363 0.00273 0.00000 0.02503 0.02469 3.03832 D7 -2.95463 -0.00082 0.00000 -0.01769 -0.01739 -2.97202 D8 1.11227 -0.00050 0.00000 -0.01318 -0.01325 1.09902 D9 -1.03751 -0.00078 0.00000 -0.00416 -0.00452 -1.04203 D10 -0.10810 -0.00156 0.00000 0.00152 0.00155 -0.10655 D11 1.64857 0.00363 0.00000 0.02834 0.02839 1.67696 D12 -1.95605 -0.00448 0.00000 -0.01723 -0.01727 -1.97333 D13 -1.64617 -0.00553 0.00000 -0.00530 -0.00527 -1.65144 D14 0.11050 -0.00034 0.00000 0.02152 0.02157 0.13207 D15 2.78906 -0.00846 0.00000 -0.02404 -0.02410 2.76496 D16 1.72167 0.00011 0.00000 0.00952 0.00949 1.73115 D17 -2.80485 0.00530 0.00000 0.03634 0.03633 -2.76852 D18 -0.12629 -0.00282 0.00000 -0.00923 -0.00934 -0.13562 D19 2.17417 0.00107 0.00000 0.00118 0.00100 2.17517 D20 -0.76461 0.00034 0.00000 -0.02454 -0.02469 -0.78930 D21 0.14427 0.00239 0.00000 0.00848 0.00859 0.15286 D22 -2.79451 0.00165 0.00000 -0.01724 -0.01709 -2.81161 D23 -2.76029 0.00778 0.00000 0.01741 0.01724 -2.74305 D24 0.58412 0.00705 0.00000 -0.00831 -0.00845 0.57567 D25 -1.80450 -0.00141 0.00000 0.01134 0.01087 -1.79364 D26 1.08382 0.00192 0.00000 0.03825 0.03849 1.12231 D27 -0.11738 -0.00315 0.00000 -0.04869 -0.04857 -0.16595 D28 2.77095 0.00018 0.00000 -0.02178 -0.02095 2.75000 D29 2.44850 0.00130 0.00000 0.04840 0.04862 2.49712 D30 -0.94636 0.00463 0.00000 0.07531 0.07624 -0.87012 D31 -0.26719 -0.00208 0.00000 -0.03846 -0.03816 -0.30536 D32 1.88867 -0.00152 0.00000 -0.02429 -0.02397 1.86470 D33 -2.19994 -0.00641 0.00000 -0.10490 -0.10411 -2.30406 D34 1.45111 -0.00402 0.00000 -0.08022 -0.08066 1.37045 D35 -2.67621 -0.00346 0.00000 -0.06605 -0.06646 -2.74267 D36 -0.48164 -0.00835 0.00000 -0.14666 -0.14661 -0.62825 D37 -2.20138 -0.00062 0.00000 0.00064 0.00101 -2.20037 D38 -0.04552 -0.00006 0.00000 0.01481 0.01521 -0.03031 D39 2.14906 -0.00494 0.00000 -0.06580 -0.06494 2.08412 D40 1.16954 -0.00006 0.00000 -0.00850 -0.00878 1.16075 D41 -1.06952 0.00024 0.00000 -0.01048 -0.01083 -1.08035 D42 3.07474 0.00172 0.00000 0.00255 0.00242 3.07716 D43 -3.04165 -0.00002 0.00000 -0.00125 -0.00126 -3.04291 D44 1.00248 0.00028 0.00000 -0.00323 -0.00330 0.99917 D45 -1.13645 0.00176 0.00000 0.00980 0.00994 -1.12650 D46 -0.98612 0.00185 0.00000 0.00867 0.00904 -0.97708 D47 3.05800 0.00215 0.00000 0.00669 0.00700 3.06501 D48 0.91908 0.00363 0.00000 0.01972 0.02025 0.93933 D49 -1.43950 0.00484 0.00000 0.04258 0.04198 -1.39752 D50 1.50608 0.00387 0.00000 0.02155 0.02114 1.52721 D51 3.11283 -0.00041 0.00000 0.01198 0.01157 3.12441 D52 -0.22478 -0.00139 0.00000 -0.00905 -0.00927 -0.23405 D53 0.38075 0.00566 0.00000 0.03963 0.03906 0.41982 D54 -2.95686 0.00468 0.00000 0.01860 0.01822 -2.93864 D55 -2.20833 -0.00502 0.00000 -0.02496 -0.02431 -2.23264 D56 -0.06327 -0.00529 0.00000 -0.04790 -0.04755 -0.11083 D57 1.88362 -0.00583 0.00000 -0.03064 -0.03074 1.85289 D58 2.33406 -0.00487 0.00000 -0.01983 -0.01939 2.31467 D59 -1.80407 -0.00513 0.00000 -0.04276 -0.04263 -1.84670 D60 0.14283 -0.00568 0.00000 -0.02551 -0.02581 0.11701 D61 -0.40772 0.00120 0.00000 0.00659 0.00688 -0.40084 D62 1.73734 0.00093 0.00000 -0.01635 -0.01637 1.72098 D63 -2.59895 0.00039 0.00000 0.00091 0.00045 -2.59850 D64 0.07008 0.00238 0.00000 0.00626 0.00629 0.07637 D65 -3.03580 0.00293 0.00000 0.02821 0.02824 -3.00756 D66 -1.71574 -0.00319 0.00000 -0.02630 -0.02646 -1.74221 D67 1.46156 -0.00264 0.00000 -0.00435 -0.00451 1.45705 D68 2.78508 -0.00496 0.00000 -0.03242 -0.03228 2.75280 D69 -0.32080 -0.00441 0.00000 -0.01047 -0.01033 -0.33114 D70 0.04150 -0.00453 0.00000 -0.06725 -0.06744 -0.02593 D71 -2.89730 -0.00370 0.00000 -0.04840 -0.04903 -2.94634 D72 2.92766 -0.00087 0.00000 -0.03733 -0.03718 2.89048 D73 -0.01114 -0.00004 0.00000 -0.01849 -0.01878 -0.02992 D74 1.50582 -0.00012 0.00000 0.02308 0.02266 1.52848 D75 -2.62631 0.00104 0.00000 0.02183 0.02226 -2.60405 D76 -0.47865 -0.00042 0.00000 -0.01072 -0.01061 -0.48925 D77 -0.93807 0.00378 0.00000 0.03605 0.03662 -0.90144 D78 -3.04390 0.00055 0.00000 0.01063 0.01096 -3.03295 D79 1.08287 0.00190 0.00000 0.03609 0.03669 1.11956 D80 -3.05710 0.00119 0.00000 -0.00185 -0.00127 -3.05837 D81 1.12025 -0.00204 0.00000 -0.02727 -0.02694 1.09331 D82 -1.03617 -0.00068 0.00000 -0.00180 -0.00120 -1.03737 D83 1.16592 0.00284 0.00000 0.02843 0.02894 1.19485 D84 -0.93992 -0.00039 0.00000 0.00301 0.00327 -0.93665 D85 -3.09634 0.00097 0.00000 0.02847 0.02900 -3.06733 D86 -1.61828 0.00372 0.00000 -0.00551 -0.00575 -1.62403 D87 -0.10313 -0.00062 0.00000 -0.00289 -0.00284 -0.10598 D88 2.87791 0.00037 0.00000 0.01900 0.01886 2.89676 D89 1.63313 -0.00047 0.00000 0.00919 0.00912 1.64225 D90 -1.29839 -0.00125 0.00000 -0.01632 -0.01652 -1.31491 D91 0.01984 -0.00092 0.00000 -0.00096 -0.00094 0.01891 D92 3.13277 -0.00136 0.00000 -0.01857 -0.01855 3.11423 Item Value Threshold Converged? Maximum Force 0.017690 0.000450 NO RMS Force 0.003368 0.000300 NO Maximum Displacement 0.188377 0.001800 NO RMS Displacement 0.028964 0.001200 NO Predicted change in Energy=-1.223913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265452 -0.573349 0.552767 2 6 0 0.528570 0.094430 2.580224 3 6 0 1.067233 1.720373 0.574787 4 6 0 0.158797 0.290349 -0.509334 5 1 0 0.282480 -1.440482 0.916403 6 1 0 1.016210 0.142871 -1.173209 7 6 0 1.832984 -0.055730 2.046057 8 1 0 2.475634 -0.913466 2.274282 9 6 0 2.095207 0.824982 1.002192 10 1 0 2.989965 0.704272 0.373953 11 1 0 1.292817 2.426114 -0.243831 12 1 0 -0.041140 -0.653575 3.139241 13 6 0 -0.057204 2.129066 1.504170 14 1 0 -0.208679 3.233617 1.479379 15 1 0 -1.044299 1.641496 1.265338 16 6 0 0.260152 1.560968 2.886174 17 1 0 -0.536725 1.691300 3.651220 18 1 0 1.193054 2.046330 3.252279 19 6 0 -1.688344 -0.260205 0.793417 20 6 0 -1.064755 0.975613 -1.021390 21 8 0 -2.162339 0.611110 -0.224508 22 8 0 -2.466117 -0.449426 1.718792 23 8 0 -1.296059 1.705587 -1.971910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277495 0.000000 3 C 2.652865 2.637352 0.000000 4 C 1.433185 3.117769 2.011354 0.000000 5 H 1.088292 2.277019 3.274682 2.245840 0.000000 6 H 2.265970 3.785287 2.355123 1.094366 2.722470 7 C 2.627028 1.417525 2.430133 3.074523 2.365950 8 H 3.254666 2.213710 3.436420 3.816467 2.632776 9 C 2.780292 2.340564 1.428681 2.514006 2.902699 10 H 3.501717 3.361250 2.183962 2.994501 3.496383 11 H 3.472686 3.741137 1.104126 2.432691 4.161428 12 H 2.597422 1.093883 3.666134 3.773998 2.380118 13 C 2.872557 2.375029 1.514973 2.735276 3.633528 14 H 3.918523 3.407328 2.176269 3.571113 4.733432 15 H 2.453549 2.568317 2.222982 2.534265 3.373527 16 C 3.205676 1.521968 2.453426 3.626875 3.590153 17 H 3.847419 2.198153 3.469577 4.444842 4.237732 18 H 4.034516 2.168665 2.700192 4.278187 4.294568 19 C 1.476684 2.869348 3.400543 2.326414 2.300506 20 C 2.348646 4.035689 2.765469 1.492939 3.377513 21 O 2.367547 3.921029 3.507060 2.360442 3.389372 22 O 2.493572 3.163226 4.301318 3.521646 3.029984 23 O 3.553828 5.162075 3.474340 2.501726 4.553228 6 7 8 9 10 6 H 0.000000 7 C 3.327196 0.000000 8 H 3.889854 1.095809 0.000000 9 C 2.522276 1.390707 2.187496 0.000000 10 H 2.569939 2.170746 2.548109 1.099930 0.000000 11 H 2.480615 3.419783 4.346578 2.181749 2.495337 12 H 4.511046 2.250513 2.673920 3.364087 4.321823 13 C 3.502221 2.939351 4.033031 2.566221 3.548615 14 H 4.253150 3.912712 5.003569 3.367064 4.225029 15 H 3.526767 3.430576 4.464944 3.254603 4.236536 16 C 4.365915 2.406930 3.377217 2.731024 3.807501 17 H 5.299467 3.353234 4.213676 3.833396 4.914493 18 H 4.820723 2.506618 3.370738 2.714491 3.648940 19 C 3.368190 3.743083 4.467486 3.941634 4.795075 20 C 2.246536 4.343937 5.192728 3.755387 4.296668 21 O 3.349994 4.643570 5.484439 4.435902 5.187780 22 O 4.565204 4.329477 4.994478 4.789918 5.736588 23 O 2.902860 5.388618 6.254219 4.595806 4.987555 11 12 13 14 15 11 H 0.000000 12 H 4.765406 0.000000 13 C 2.228520 3.227507 0.000000 14 H 2.424047 4.230067 1.115165 0.000000 15 H 2.890558 3.128129 1.126553 1.810780 0.000000 16 C 3.407610 2.249226 1.527542 2.235314 2.082111 17 H 4.365615 2.450747 2.243079 2.683887 2.439784 18 H 3.518092 2.970773 2.150784 2.552974 3.019532 19 C 4.144818 2.893253 2.978994 3.855742 2.062516 20 C 2.875186 4.583981 2.953653 3.476391 2.381794 21 O 3.902911 4.172974 3.118351 3.687487 2.128697 22 O 5.123495 2.817777 3.535187 4.326448 2.568880 23 O 3.194948 5.767524 3.714463 3.927935 3.247656 16 17 18 19 20 16 C 0.000000 17 H 1.112337 0.000000 18 H 1.113515 1.810341 0.000000 19 C 3.390124 3.647141 4.434925 0.000000 20 C 4.167382 4.756502 4.950594 2.282462 0.000000 21 O 4.055494 4.339435 5.040492 1.421277 1.404484 22 O 3.582877 3.469804 4.687207 1.223542 3.391629 23 O 5.103302 5.674186 5.796890 3.415444 1.220595 21 22 23 21 O 0.000000 22 O 2.234598 0.000000 23 O 2.236457 4.431072 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156780 0.420239 -1.194446 2 6 0 -1.823562 0.901701 -0.177872 3 6 0 -0.764541 -1.423607 0.475612 4 6 0 0.619115 -0.901143 -0.887499 5 1 0 -0.503087 0.680805 -2.019710 6 1 0 0.476137 -1.803583 -1.489825 7 6 0 -2.375068 -0.203013 -0.874166 8 1 0 -3.006549 -0.092652 -1.762900 9 6 0 -1.810354 -1.416870 -0.497712 10 1 0 -2.004471 -2.332379 -1.075645 11 1 0 -0.335569 -2.394886 0.778422 12 1 0 -1.826229 1.947180 -0.499659 13 6 0 -0.614726 -0.297470 1.477866 14 1 0 -0.470757 -0.701218 2.507358 15 1 0 0.245366 0.395892 1.257382 16 6 0 -1.823445 0.622817 1.318327 17 1 0 -1.794994 1.558079 1.919801 18 1 0 -2.734811 0.045482 1.594026 19 6 0 1.001963 1.343535 -0.411002 20 6 0 1.859688 -0.744271 -0.071880 21 8 0 2.070484 0.620329 0.185038 22 8 0 0.898378 2.508202 -0.050618 23 8 0 2.706121 -1.517809 0.346503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2983466 0.8395620 0.6711881 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 471.5516040026 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.006344 0.006162 0.005973 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.685704148248E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478254 0.009803580 0.003732775 2 6 0.017454483 0.009607665 0.016312013 3 6 -0.005512687 -0.008752751 -0.009839749 4 6 0.005847499 0.005326819 0.017254716 5 1 -0.009225723 -0.008522636 -0.007943390 6 1 -0.003114093 -0.005784640 -0.003131879 7 6 -0.013414455 -0.002517606 -0.012009844 8 1 0.000048421 0.000043567 -0.000233955 9 6 0.001934033 0.010737737 0.003374063 10 1 0.001868691 0.003454085 0.002998037 11 1 -0.000032423 0.000596698 0.001354151 12 1 0.003019904 -0.002736122 0.000657349 13 6 0.011060173 0.000932475 0.010303521 14 1 0.002980854 0.000657906 0.003242135 15 1 0.002646557 0.016569608 -0.004074340 16 6 -0.009356412 -0.010811283 -0.020536053 17 1 -0.003696741 0.001086090 -0.003297566 18 1 0.003414789 0.001099959 0.007088166 19 6 -0.003012139 -0.005725217 0.003678765 20 6 -0.001475643 -0.006449695 -0.004865361 21 8 0.000145708 -0.003779391 -0.000820689 22 8 -0.001675528 -0.006045934 -0.005349691 23 8 0.000572987 0.001209088 0.002106826 ------------------------------------------------------------------- Cartesian Forces: Max 0.020536053 RMS 0.007213362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011801603 RMS 0.002615451 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06963 0.00380 0.00872 0.01045 0.01231 Eigenvalues --- 0.01383 0.01713 0.02031 0.02278 0.02428 Eigenvalues --- 0.02736 0.02833 0.03214 0.03443 0.03623 Eigenvalues --- 0.04329 0.04643 0.05072 0.05719 0.06282 Eigenvalues --- 0.06805 0.07020 0.07275 0.07669 0.07896 Eigenvalues --- 0.08312 0.08901 0.09940 0.10370 0.11053 Eigenvalues --- 0.11462 0.12606 0.13536 0.15178 0.15402 Eigenvalues --- 0.15764 0.16379 0.18437 0.20174 0.22182 Eigenvalues --- 0.22714 0.24959 0.26224 0.30878 0.31410 Eigenvalues --- 0.33558 0.33988 0.34209 0.34223 0.34302 Eigenvalues --- 0.34353 0.34414 0.35045 0.35756 0.35811 Eigenvalues --- 0.36123 0.37461 0.40097 0.43156 0.64529 Eigenvalues --- 0.69135 0.87582 1.092071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.57535 0.45705 -0.20415 0.19904 -0.18679 D13 D17 D29 R15 D69 1 0.14367 -0.12460 0.11729 0.11402 0.11033 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08160 0.57535 -0.00247 -0.06963 2 R2 -0.08138 -0.02423 0.01064 0.00380 3 R3 0.00708 -0.01013 -0.00790 0.00872 4 R4 -0.01506 0.01290 0.00024 0.01045 5 R5 0.06835 -0.08548 -0.00363 0.01231 6 R6 0.00729 -0.01164 0.01058 0.01383 7 R7 0.00492 -0.02717 -0.00199 0.01713 8 R8 -0.07506 0.45705 -0.00080 0.02031 9 R9 0.01534 -0.10612 0.00795 0.02278 10 R10 0.00821 -0.00787 -0.01086 0.02428 11 R11 -0.00291 -0.01353 -0.00099 0.02736 12 R12 0.00763 -0.00271 0.00107 0.02833 13 R13 -0.00461 0.01966 0.00466 0.03214 14 R14 0.00479 0.00534 -0.00868 0.03443 15 R15 -0.04577 0.11402 -0.00095 0.03623 16 R16 0.00516 0.00382 -0.00167 0.04329 17 R17 0.00932 -0.00026 -0.00677 0.04643 18 R18 0.00989 0.00200 0.00167 0.05072 19 R19 -0.01104 -0.00501 -0.00508 0.05719 20 R20 0.59487 0.05237 -0.00068 0.06282 21 R21 0.00906 0.00189 -0.00195 0.06805 22 R22 0.00933 0.01184 -0.00057 0.07020 23 R23 -0.01161 0.03220 0.00070 0.07275 24 R24 -0.01363 0.00206 0.00230 0.07669 25 R25 -0.01330 0.01910 0.00008 0.07896 26 R26 -0.00751 0.00249 -0.00120 0.08312 27 A1 -0.08273 0.01441 -0.00135 0.08901 28 A2 0.04852 -0.10977 -0.00017 0.09940 29 A3 0.03082 -0.05988 0.00102 0.10370 30 A4 -0.00801 0.02722 -0.00034 0.11053 31 A5 0.05251 0.01162 -0.00022 0.11462 32 A6 -0.05015 0.00425 -0.00570 0.12606 33 A7 0.01532 -0.09179 -0.00022 0.13536 34 A8 -0.05278 -0.03155 0.00322 0.15178 35 A9 -0.02005 -0.03696 -0.00177 0.15402 36 A10 0.05650 0.00372 0.00095 0.15764 37 A11 -0.06809 0.04859 -0.00113 0.16379 38 A12 0.04315 0.02169 0.00458 0.18437 39 A13 -0.02170 -0.02456 0.00147 0.20174 40 A14 0.11584 -0.07811 0.00084 0.22182 41 A15 -0.01805 -0.00399 -0.00339 0.22714 42 A16 -0.00993 0.02597 -0.00004 0.24959 43 A17 -0.00985 -0.00368 -0.00018 0.26224 44 A18 -0.01090 0.02214 -0.00103 0.30878 45 A19 0.15301 -0.05687 -0.00071 0.31410 46 A20 -0.00691 0.03671 -0.00447 0.33558 47 A21 -0.02459 0.01703 -0.00307 0.33988 48 A22 -0.04661 -0.04383 0.00113 0.34209 49 A23 0.00658 -0.03631 0.00006 0.34223 50 A24 -0.02237 0.01635 -0.00009 0.34302 51 A25 -0.05337 -0.00380 -0.00075 0.34353 52 A26 0.05843 0.01670 -0.00098 0.34414 53 A27 0.00058 -0.01449 0.00157 0.35045 54 A28 0.00045 0.01633 0.00049 0.35756 55 A29 -0.00753 0.00183 0.00028 0.35811 56 A30 0.00470 -0.02145 0.00297 0.36123 57 A31 -0.00090 -0.00074 -0.00226 0.37461 58 A32 0.01439 -0.01514 0.00058 0.40097 59 A33 -0.00106 0.02198 -0.00124 0.43156 60 A34 -0.00561 -0.00068 -0.00958 0.64529 61 A35 0.01437 -0.01733 -0.00329 0.69135 62 A36 -0.02139 0.01143 -0.00120 0.87582 63 A37 -0.09594 0.05015 -0.01521 1.09207 64 A38 0.09348 0.02355 0.000001000.00000 65 A39 0.00435 -0.00899 0.000001000.00000 66 A40 0.01229 -0.00735 0.000001000.00000 67 A41 0.03040 -0.00082 0.000001000.00000 68 A42 0.04462 -0.00898 0.000001000.00000 69 A43 -0.16748 0.00264 0.000001000.00000 70 A44 -0.04477 -0.01785 0.000001000.00000 71 A45 0.06218 0.01916 0.000001000.00000 72 A46 -0.01430 0.00111 0.000001000.00000 73 A47 0.00017 -0.01952 0.000001000.00000 74 A48 0.01574 0.00784 0.000001000.00000 75 A49 -0.01625 0.01132 0.000001000.00000 76 A50 0.01099 0.01001 0.000001000.00000 77 A51 -0.02368 0.03040 0.000001000.00000 78 D1 0.06732 -0.02921 0.000001000.00000 79 D2 0.00967 -0.02779 0.000001000.00000 80 D3 -0.00281 -0.02137 0.000001000.00000 81 D4 0.07697 -0.03635 0.000001000.00000 82 D5 0.01931 -0.03493 0.000001000.00000 83 D6 0.00683 -0.02851 0.000001000.00000 84 D7 0.01786 -0.01721 0.000001000.00000 85 D8 -0.03979 -0.01578 0.000001000.00000 86 D9 -0.05227 -0.00936 0.000001000.00000 87 D10 -0.01395 0.02310 0.000001000.00000 88 D11 0.04643 -0.06712 0.000001000.00000 89 D12 -0.07038 0.07847 0.000001000.00000 90 D13 -0.01542 0.14367 0.000001000.00000 91 D14 0.04496 0.05344 0.000001000.00000 92 D15 -0.07185 0.19904 0.000001000.00000 93 D16 0.01409 -0.03438 0.000001000.00000 94 D17 0.07447 -0.12460 0.000001000.00000 95 D18 -0.04234 0.02099 0.000001000.00000 96 D19 -0.03157 -0.00528 0.000001000.00000 97 D20 -0.05058 -0.02264 0.000001000.00000 98 D21 0.03091 -0.00110 0.000001000.00000 99 D22 0.01191 -0.01846 0.000001000.00000 100 D23 0.05302 -0.18679 0.000001000.00000 101 D24 0.03402 -0.20415 0.000001000.00000 102 D25 0.00655 0.04872 0.000001000.00000 103 D26 0.03472 0.03947 0.000001000.00000 104 D27 -0.04812 -0.05931 0.000001000.00000 105 D28 -0.01995 -0.06856 0.000001000.00000 106 D29 0.02987 0.11729 0.000001000.00000 107 D30 0.05804 0.10805 0.000001000.00000 108 D31 -0.06060 0.00728 0.000001000.00000 109 D32 0.03858 0.01655 0.000001000.00000 110 D33 -0.16253 0.00880 0.000001000.00000 111 D34 -0.08344 -0.09166 0.000001000.00000 112 D35 0.01574 -0.08239 0.000001000.00000 113 D36 -0.18537 -0.09014 0.000001000.00000 114 D37 -0.00562 0.06023 0.000001000.00000 115 D38 0.09356 0.06950 0.000001000.00000 116 D39 -0.10755 0.06175 0.000001000.00000 117 D40 -0.00082 -0.01300 0.000001000.00000 118 D41 -0.01479 -0.02700 0.000001000.00000 119 D42 0.02213 -0.02197 0.000001000.00000 120 D43 -0.00013 -0.00139 0.000001000.00000 121 D44 -0.01409 -0.01539 0.000001000.00000 122 D45 0.02282 -0.01036 0.000001000.00000 123 D46 0.01788 -0.00234 0.000001000.00000 124 D47 0.00391 -0.01634 0.000001000.00000 125 D48 0.04082 -0.01131 0.000001000.00000 126 D49 0.12338 -0.06244 0.000001000.00000 127 D50 0.11186 -0.08184 0.000001000.00000 128 D51 0.00418 0.03700 0.000001000.00000 129 D52 -0.00734 0.01759 0.000001000.00000 130 D53 0.08621 -0.08354 0.000001000.00000 131 D54 0.07469 -0.10295 0.000001000.00000 132 D55 -0.15208 0.05587 0.000001000.00000 133 D56 -0.14978 0.04358 0.000001000.00000 134 D57 -0.16882 0.06287 0.000001000.00000 135 D58 -0.11129 0.08918 0.000001000.00000 136 D59 -0.10899 0.07690 0.000001000.00000 137 D60 -0.12803 0.09619 0.000001000.00000 138 D61 -0.03153 -0.02947 0.000001000.00000 139 D62 -0.02924 -0.04176 0.000001000.00000 140 D63 -0.04828 -0.02247 0.000001000.00000 141 D64 0.03727 -0.03802 0.000001000.00000 142 D65 0.04577 -0.02985 0.000001000.00000 143 D66 -0.12439 0.03207 0.000001000.00000 144 D67 -0.11589 0.04024 0.000001000.00000 145 D68 -0.06405 0.10216 0.000001000.00000 146 D69 -0.05555 0.11033 0.000001000.00000 147 D70 -0.02008 -0.03561 0.000001000.00000 148 D71 -0.00676 -0.01891 0.000001000.00000 149 D72 0.00002 -0.04327 0.000001000.00000 150 D73 0.01334 -0.02656 0.000001000.00000 151 D74 -0.09040 0.02944 0.000001000.00000 152 D75 -0.08603 0.01782 0.000001000.00000 153 D76 -0.08296 0.00351 0.000001000.00000 154 D77 0.05945 -0.02353 0.000001000.00000 155 D78 -0.02822 -0.02839 0.000001000.00000 156 D79 0.13474 -0.02439 0.000001000.00000 157 D80 0.05161 -0.02743 0.000001000.00000 158 D81 -0.03605 -0.03229 0.000001000.00000 159 D82 0.12691 -0.02829 0.000001000.00000 160 D83 0.06482 -0.02556 0.000001000.00000 161 D84 -0.02284 -0.03042 0.000001000.00000 162 D85 0.14012 -0.02642 0.000001000.00000 163 D86 0.19062 -0.08281 0.000001000.00000 164 D87 -0.00275 -0.02252 0.000001000.00000 165 D88 0.02161 -0.00640 0.000001000.00000 166 D89 0.06504 -0.01967 0.000001000.00000 167 D90 0.04694 -0.03648 0.000001000.00000 168 D91 -0.01878 0.03832 0.000001000.00000 169 D92 -0.02451 0.03186 0.000001000.00000 RFO step: Lambda0=8.748239780D-05 Lambda=-1.93661891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.03241937 RMS(Int)= 0.00270495 Iteration 2 RMS(Cart)= 0.00244589 RMS(Int)= 0.00046562 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00046560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30384 0.00476 0.00000 0.08120 0.08079 4.38463 R2 2.70833 -0.00295 0.00000 -0.01900 -0.01904 2.68929 R3 2.05657 -0.00051 0.00000 0.00040 0.00040 2.05698 R4 2.79053 -0.00178 0.00000 -0.01446 -0.01477 2.77576 R5 2.67873 -0.00657 0.00000 -0.02493 -0.02474 2.65400 R6 2.06714 0.00063 0.00000 0.00111 0.00111 2.06825 R7 2.87610 -0.00567 0.00000 -0.01729 -0.01716 2.85894 R8 3.80091 0.00197 0.00000 0.02546 0.02585 3.82676 R9 2.69982 -0.00547 0.00000 -0.03496 -0.03510 2.66471 R10 2.08650 -0.00063 0.00000 -0.00268 -0.00268 2.08381 R11 2.86288 -0.00236 0.00000 -0.02412 -0.02407 2.83881 R12 2.06805 0.00024 0.00000 0.00282 0.00282 2.07087 R13 2.82125 -0.00075 0.00000 0.00216 0.00225 2.82350 R14 2.07078 -0.00005 0.00000 0.00111 0.00111 2.07189 R15 2.62806 -0.00028 0.00000 -0.00064 -0.00058 2.62747 R16 2.07857 -0.00057 0.00000 -0.00228 -0.00228 2.07628 R17 2.10736 0.00017 0.00000 0.00382 0.00382 2.11118 R18 2.12888 0.00029 0.00000 0.00158 0.00172 2.13060 R19 2.88664 -0.00781 0.00000 -0.00492 -0.00447 2.88216 R20 4.85448 0.01180 0.00000 0.23508 0.23509 5.08957 R21 2.10201 0.00051 0.00000 0.00382 0.00382 2.10583 R22 2.10424 0.00567 0.00000 -0.00607 -0.00607 2.09816 R23 2.68582 -0.00239 0.00000 -0.01020 -0.01038 2.67545 R24 2.31216 -0.00824 0.00000 -0.02330 -0.02357 2.28859 R25 2.65409 -0.00097 0.00000 -0.00394 -0.00408 2.65001 R26 2.30659 -0.00103 0.00000 -0.00234 -0.00234 2.30426 A1 1.96039 -0.00329 0.00000 -0.02883 -0.02931 1.93108 A2 1.32909 0.00369 0.00000 0.02666 0.02755 1.35664 A3 1.69984 0.00208 0.00000 0.02311 0.02366 1.72350 A4 2.18800 -0.00002 0.00000 0.01520 0.01525 2.20325 A5 1.85273 0.00129 0.00000 0.01084 0.01108 1.86381 A6 2.21386 -0.00221 0.00000 -0.03452 -0.03537 2.17849 A7 1.52508 -0.00012 0.00000 -0.02671 -0.02623 1.49885 A8 1.64372 -0.00089 0.00000 -0.02270 -0.02271 1.62101 A9 1.98231 -0.00268 0.00000 -0.02350 -0.02316 1.95914 A10 2.21354 0.00022 0.00000 -0.00183 -0.00276 2.21078 A11 1.91783 -0.00048 0.00000 0.01686 0.01496 1.93279 A12 2.05366 0.00188 0.00000 0.01820 0.01798 2.07165 A13 1.61145 0.00015 0.00000 0.00140 0.00152 1.61297 A14 1.71843 0.00329 0.00000 0.02970 0.02933 1.74776 A15 1.75914 -0.00004 0.00000 -0.00634 -0.00634 1.75280 A16 2.06620 -0.00051 0.00000 0.00091 0.00086 2.06706 A17 2.11717 -0.00066 0.00000 -0.01013 -0.01072 2.10645 A18 2.01977 -0.00023 0.00000 -0.00091 -0.00056 2.01921 A19 1.73424 0.00323 0.00000 0.03656 0.03679 1.77104 A20 2.21464 -0.00074 0.00000 -0.00352 -0.00404 2.21059 A21 1.86313 -0.00119 0.00000 -0.00746 -0.00782 1.85531 A22 1.63977 0.00041 0.00000 0.00455 0.00444 1.64421 A23 1.80152 0.00147 0.00000 0.00226 0.00241 1.80394 A24 2.08967 -0.00059 0.00000 -0.01095 -0.01125 2.07842 A25 2.14611 -0.00055 0.00000 -0.00772 -0.00760 2.13851 A26 1.97064 0.00206 0.00000 0.03180 0.03110 2.00174 A27 2.14295 -0.00084 0.00000 -0.01672 -0.01665 2.12630 A28 2.07805 -0.00026 0.00000 -0.00202 -0.00272 2.07532 A29 2.07513 0.00020 0.00000 0.00506 0.00529 2.08041 A30 2.10900 0.00009 0.00000 -0.00420 -0.00371 2.10530 A31 1.93305 0.00123 0.00000 0.00362 0.00422 1.93727 A32 1.98616 -0.00167 0.00000 -0.01066 -0.01109 1.97507 A33 1.87600 -0.00050 0.00000 0.02362 0.02332 1.89933 A34 1.88068 -0.00025 0.00000 -0.01212 -0.01239 1.86829 A35 2.00060 -0.00009 0.00000 -0.02444 -0.02436 1.97624 A36 1.78532 0.00117 0.00000 0.01970 0.01975 1.80507 A37 2.49778 -0.00239 0.00000 -0.04680 -0.04627 2.45151 A38 1.78557 0.00577 0.00000 0.02576 0.02480 1.81037 A39 1.95790 -0.00028 0.00000 -0.00252 -0.00150 1.95640 A40 1.91595 -0.00280 0.00000 -0.01462 -0.01701 1.89895 A41 2.01511 -0.00277 0.00000 -0.01419 -0.01426 2.00086 A42 1.88537 -0.00061 0.00000 0.05938 0.06006 1.94543 A43 1.89969 0.00072 0.00000 -0.04772 -0.04787 1.85182 A44 1.91202 -0.00044 0.00000 -0.00191 -0.00191 1.91010 A45 2.35037 0.00182 0.00000 0.01261 0.01244 2.36281 A46 2.00919 -0.00127 0.00000 -0.00700 -0.00715 2.00204 A47 1.90365 0.00030 0.00000 -0.00029 -0.00019 1.90347 A48 2.34187 0.00000 0.00000 0.00081 0.00072 2.34259 A49 2.03640 -0.00030 0.00000 0.00012 0.00003 2.03642 A50 1.88057 -0.00020 0.00000 -0.00056 -0.00074 1.87983 A51 0.91321 0.00075 0.00000 -0.02447 -0.02433 0.88888 D1 -1.03665 0.00188 0.00000 0.02398 0.02433 -1.01232 D2 3.03439 0.00166 0.00000 0.02728 0.02734 3.06173 D3 0.89333 0.00099 0.00000 0.02778 0.02714 0.92047 D4 1.10833 0.00317 0.00000 0.05000 0.04999 1.15832 D5 -1.10382 0.00295 0.00000 0.05331 0.05300 -1.05082 D6 3.03832 0.00228 0.00000 0.05381 0.05280 3.09111 D7 -2.97202 0.00039 0.00000 0.00905 0.00960 -2.96242 D8 1.09902 0.00017 0.00000 0.01235 0.01261 1.11163 D9 -1.04203 -0.00051 0.00000 0.01286 0.01241 -1.02962 D10 -0.10655 -0.00085 0.00000 -0.01122 -0.01124 -0.11779 D11 1.67696 0.00203 0.00000 0.02288 0.02289 1.69985 D12 -1.97333 -0.00329 0.00000 -0.02503 -0.02517 -1.99850 D13 -1.65144 -0.00329 0.00000 -0.03135 -0.03167 -1.68312 D14 0.13207 -0.00041 0.00000 0.00275 0.00245 0.13452 D15 2.76496 -0.00573 0.00000 -0.04516 -0.04560 2.71936 D16 1.73115 0.00086 0.00000 0.00910 0.00924 1.74039 D17 -2.76852 0.00373 0.00000 0.04320 0.04336 -2.72515 D18 -0.13562 -0.00159 0.00000 -0.00471 -0.00469 -0.14032 D19 2.17517 -0.00104 0.00000 -0.02580 -0.02580 2.14936 D20 -0.78930 -0.00163 0.00000 -0.05268 -0.05267 -0.84197 D21 0.15286 0.00134 0.00000 -0.00667 -0.00664 0.14622 D22 -2.81161 0.00075 0.00000 -0.03355 -0.03351 -2.84511 D23 -2.74305 0.00516 0.00000 0.02541 0.02451 -2.71853 D24 0.57567 0.00457 0.00000 -0.00147 -0.00235 0.57332 D25 -1.79364 -0.00042 0.00000 0.01563 0.01539 -1.77825 D26 1.12231 0.00266 0.00000 0.04867 0.04916 1.17147 D27 -0.16595 -0.00162 0.00000 -0.03268 -0.03242 -0.19837 D28 2.75000 0.00146 0.00000 0.00036 0.00135 2.75135 D29 2.49712 0.00254 0.00000 0.04890 0.04867 2.54579 D30 -0.87012 0.00563 0.00000 0.08195 0.08245 -0.78767 D31 -0.30536 -0.00279 0.00000 -0.05096 -0.05064 -0.35600 D32 1.86470 -0.00259 0.00000 -0.05293 -0.05268 1.81202 D33 -2.30406 -0.00382 0.00000 -0.12530 -0.12462 -2.42868 D34 1.37045 -0.00426 0.00000 -0.08368 -0.08371 1.28674 D35 -2.74267 -0.00406 0.00000 -0.08564 -0.08575 -2.82842 D36 -0.62825 -0.00529 0.00000 -0.15801 -0.15769 -0.78594 D37 -2.20037 -0.00096 0.00000 -0.01669 -0.01625 -2.21662 D38 -0.03031 -0.00076 0.00000 -0.01865 -0.01829 -0.04860 D39 2.08412 -0.00198 0.00000 -0.09102 -0.09023 1.99389 D40 1.16075 0.00023 0.00000 0.00466 0.00456 1.16532 D41 -1.08035 0.00018 0.00000 -0.00091 -0.00126 -1.08161 D42 3.07716 0.00035 0.00000 0.00864 0.00860 3.08576 D43 -3.04291 0.00016 0.00000 0.00970 0.00985 -3.03306 D44 0.99917 0.00012 0.00000 0.00413 0.00402 1.00320 D45 -1.12650 0.00028 0.00000 0.01368 0.01389 -1.11262 D46 -0.97708 0.00088 0.00000 0.01584 0.01629 -0.96079 D47 3.06501 0.00084 0.00000 0.01027 0.01047 3.07548 D48 0.93933 0.00100 0.00000 0.01982 0.02033 0.95966 D49 -1.39752 0.00317 0.00000 0.05491 0.05422 -1.34330 D50 1.52721 0.00330 0.00000 0.04845 0.04800 1.57521 D51 3.12441 -0.00061 0.00000 0.01996 0.01957 -3.13921 D52 -0.23405 -0.00047 0.00000 0.01350 0.01335 -0.22070 D53 0.41982 0.00309 0.00000 0.04631 0.04563 0.46544 D54 -2.93864 0.00323 0.00000 0.03985 0.03941 -2.89923 D55 -2.23264 -0.00402 0.00000 -0.05226 -0.05187 -2.28451 D56 -0.11083 -0.00462 0.00000 -0.07301 -0.07269 -0.18351 D57 1.85289 -0.00438 0.00000 -0.04035 -0.04029 1.81260 D58 2.31467 -0.00398 0.00000 -0.04686 -0.04655 2.26812 D59 -1.84670 -0.00459 0.00000 -0.06761 -0.06737 -1.91407 D60 0.11701 -0.00434 0.00000 -0.03495 -0.03497 0.08204 D61 -0.40084 -0.00031 0.00000 -0.02168 -0.02159 -0.42244 D62 1.72098 -0.00092 0.00000 -0.04243 -0.04241 1.67856 D63 -2.59850 -0.00067 0.00000 -0.00977 -0.01002 -2.60851 D64 0.07637 0.00138 0.00000 0.01475 0.01468 0.09105 D65 -3.00756 0.00143 0.00000 0.00016 0.00019 -3.00737 D66 -1.74221 -0.00230 0.00000 -0.02363 -0.02387 -1.76608 D67 1.45705 -0.00226 0.00000 -0.03822 -0.03836 1.41868 D68 2.75280 -0.00351 0.00000 -0.02655 -0.02661 2.72618 D69 -0.33114 -0.00347 0.00000 -0.04115 -0.04110 -0.37224 D70 -0.02593 -0.00283 0.00000 -0.06860 -0.06910 -0.09503 D71 -2.94634 -0.00298 0.00000 -0.06320 -0.06394 -3.01027 D72 2.89048 0.00029 0.00000 -0.03431 -0.03431 2.85617 D73 -0.02992 0.00014 0.00000 -0.02891 -0.02914 -0.05907 D74 1.52848 -0.00064 0.00000 0.00955 0.00952 1.53800 D75 -2.60405 -0.00037 0.00000 -0.00190 -0.00130 -2.60536 D76 -0.48925 0.00001 0.00000 -0.02526 -0.02481 -0.51407 D77 -0.90144 0.00259 0.00000 0.03492 0.03570 -0.86575 D78 -3.03295 0.00045 0.00000 0.02794 0.02833 -3.00462 D79 1.11956 0.00188 0.00000 0.05422 0.05510 1.17466 D80 -3.05837 0.00143 0.00000 0.02897 0.02951 -3.02886 D81 1.09331 -0.00071 0.00000 0.02199 0.02214 1.11546 D82 -1.03737 0.00072 0.00000 0.04828 0.04892 -0.98845 D83 1.19485 0.00105 0.00000 0.04275 0.04376 1.23861 D84 -0.93665 -0.00109 0.00000 0.03577 0.03639 -0.90026 D85 -3.06733 0.00034 0.00000 0.06205 0.06317 -3.00417 D86 -1.62403 0.00299 0.00000 0.03288 0.03270 -1.59133 D87 -0.10598 -0.00030 0.00000 0.01732 0.01728 -0.08870 D88 2.89676 0.00049 0.00000 0.04050 0.04012 2.93688 D89 1.64225 0.00017 0.00000 0.03606 0.03586 1.67811 D90 -1.31491 -0.00053 0.00000 0.00757 0.00745 -1.30746 D91 0.01891 -0.00063 0.00000 -0.01961 -0.01958 -0.00067 D92 3.11423 -0.00066 0.00000 -0.00787 -0.00793 3.10630 Item Value Threshold Converged? Maximum Force 0.011802 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.164950 0.001800 NO RMS Displacement 0.033571 0.001200 NO Predicted change in Energy=-1.113780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288528 -0.586890 0.558876 2 6 0 0.556790 0.108131 2.604830 3 6 0 1.083879 1.734508 0.564799 4 6 0 0.150877 0.275343 -0.484539 5 1 0 0.222509 -1.480148 0.913526 6 1 0 0.998013 0.107210 -1.159075 7 6 0 1.823834 -0.042492 2.018014 8 1 0 2.465367 -0.909551 2.214804 9 6 0 2.100789 0.857440 0.994966 10 1 0 3.009565 0.751020 0.386696 11 1 0 1.311342 2.443430 -0.248622 12 1 0 -0.002512 -0.653570 3.156967 13 6 0 -0.019111 2.146060 1.497940 14 1 0 -0.145916 3.256016 1.502970 15 1 0 -1.018689 1.700453 1.226911 16 6 0 0.263789 1.566623 2.880104 17 1 0 -0.562594 1.696419 3.616334 18 1 0 1.161362 2.031407 3.339566 19 6 0 -1.707501 -0.285204 0.789269 20 6 0 -1.071615 0.955391 -1.009394 21 8 0 -2.171590 0.595241 -0.217652 22 8 0 -2.501731 -0.502138 1.677429 23 8 0 -1.296336 1.687546 -1.958229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320247 0.000000 3 C 2.696743 2.661701 0.000000 4 C 1.423108 3.120406 2.025035 0.000000 5 H 1.088506 2.344116 3.346279 2.245321 0.000000 6 H 2.255730 3.789679 2.372176 1.095859 2.723378 7 C 2.624409 1.404436 2.411865 3.026974 2.418881 8 H 3.229573 2.197831 3.409116 3.747972 2.655054 9 C 2.825792 2.353096 1.410106 2.515935 2.999814 10 H 3.563294 3.368907 2.169617 3.026122 3.608787 11 H 3.520579 3.763663 1.102707 2.470412 4.234455 12 H 2.614638 1.094469 3.688157 3.761247 2.401435 13 C 2.902317 2.389565 1.502236 2.731063 3.680938 14 H 3.959745 3.408383 2.169688 3.594814 4.786902 15 H 2.492257 2.629883 2.204619 2.515529 3.428557 16 C 3.214151 1.512886 2.461985 3.605687 3.626561 17 H 3.825789 2.190621 3.467591 4.398370 4.244071 18 H 4.085327 2.145771 2.791681 4.327658 4.370141 19 C 1.468870 2.928820 3.452741 2.321716 2.273382 20 C 2.334808 4.053661 2.780514 1.494130 3.362176 21 O 2.355069 3.955722 3.536698 2.359537 3.364299 22 O 2.481253 3.253775 4.370026 3.509261 2.993583 23 O 3.539004 5.172053 3.468904 2.502099 4.537416 6 7 8 9 10 6 H 0.000000 7 C 3.286074 0.000000 8 H 3.817066 1.096396 0.000000 9 C 2.533546 1.390398 2.177884 0.000000 10 H 2.617297 2.167214 2.528958 1.098723 0.000000 11 H 2.526861 3.402953 4.317722 2.164510 2.480291 12 H 4.495338 2.237447 2.653982 3.373615 4.326648 13 C 3.500168 2.908037 4.002909 2.531304 3.514808 14 H 4.279023 3.876253 4.967641 3.325495 4.180685 15 H 3.506914 3.426899 4.463933 3.239694 4.223058 16 C 4.357056 2.401289 3.379498 2.726033 3.797575 17 H 5.269309 3.357599 4.233664 3.830022 4.907612 18 H 4.895610 2.546846 3.408042 2.785296 3.711427 19 C 3.357058 3.746871 4.453625 3.981333 4.846291 20 C 2.241690 4.306343 5.136507 3.753825 4.318201 21 O 3.342279 4.622587 5.448174 4.448866 5.218608 22 O 4.545907 4.363231 5.012666 4.847412 5.797481 23 O 2.898300 5.342189 6.189468 4.577214 4.991646 11 12 13 14 15 11 H 0.000000 12 H 4.787030 0.000000 13 C 2.215629 3.254317 0.000000 14 H 2.419084 4.247486 1.117187 0.000000 15 H 2.856266 3.209230 1.127466 1.804915 0.000000 16 C 3.413954 2.253182 1.525174 2.217748 2.096594 17 H 4.359764 2.459097 2.232744 2.659374 2.432567 18 H 3.614879 2.932072 2.190490 2.565488 3.053762 19 C 4.199532 2.940863 3.043669 3.935499 2.146818 20 C 2.910587 4.592418 2.968532 3.530122 2.357749 21 O 3.943041 4.201485 3.159345 3.760800 2.153471 22 O 5.188985 2.908275 3.634360 4.438921 2.693285 23 O 3.208441 5.772351 3.713037 3.970322 3.197244 16 17 18 19 20 16 C 0.000000 17 H 1.114356 0.000000 18 H 1.110301 1.777875 0.000000 19 C 3.418601 3.637299 4.483422 0.000000 20 C 4.157535 4.712280 5.005741 2.275657 0.000000 21 O 4.058416 4.301269 5.081824 1.415786 1.402323 22 O 3.657089 3.514721 4.753925 1.211070 3.374706 23 O 5.085083 5.622651 5.850226 3.407278 1.219359 21 22 23 21 O 0.000000 22 O 2.214625 0.000000 23 O 2.233564 4.411995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196576 0.467319 -1.178900 2 6 0 -1.830243 0.955855 -0.160625 3 6 0 -0.824892 -1.435273 0.436393 4 6 0 0.587218 -0.872736 -0.901615 5 1 0 -0.410234 0.799885 -2.019154 6 1 0 0.437509 -1.744933 -1.547964 7 6 0 -2.345291 -0.122435 -0.898498 8 1 0 -2.938537 0.016789 -1.809959 9 6 0 -1.851052 -1.368224 -0.528438 10 1 0 -2.091636 -2.263516 -1.118152 11 1 0 -0.437132 -2.427139 0.722415 12 1 0 -1.796940 2.004489 -0.472264 13 6 0 -0.669445 -0.353291 1.466860 14 1 0 -0.590875 -0.786622 2.493583 15 1 0 0.246667 0.283948 1.306097 16 6 0 -1.819983 0.636820 1.318205 17 1 0 -1.727416 1.554053 1.944228 18 1 0 -2.791777 0.174416 1.591272 19 6 0 1.065642 1.337431 -0.375651 20 6 0 1.829526 -0.785158 -0.076129 21 8 0 2.086988 0.560586 0.222526 22 8 0 1.033533 2.493800 -0.017224 23 8 0 2.638484 -1.601039 0.332235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890775 0.8371292 0.6672912 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 471.0304717241 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.012034 0.004854 0.015624 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.171286196245E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.007053456 0.004273550 0.000643563 2 6 0.014008273 0.006499017 0.011010181 3 6 -0.001826718 0.002184090 -0.006862716 4 6 0.002257477 -0.003430353 0.006578504 5 1 -0.005471039 -0.004793081 -0.004767531 6 1 -0.002144804 -0.003492045 -0.000990993 7 6 -0.008893908 -0.009488152 -0.001351772 8 1 0.000015289 -0.001081593 -0.000570428 9 6 0.007518582 0.007725873 -0.001705978 10 1 0.002586898 0.001959169 0.001690768 11 1 -0.001454580 -0.000080594 -0.001587596 12 1 0.003381213 -0.001573381 0.001414575 13 6 0.003014843 0.004264553 0.013505837 14 1 0.003261739 0.000569431 0.002349123 15 1 0.002614907 0.013537264 -0.002430839 16 6 -0.013546790 -0.011634693 -0.012945823 17 1 -0.005494843 0.000507245 -0.004071203 18 1 0.006275188 0.004323906 0.002537182 19 6 0.007601460 0.000258123 -0.008712585 20 6 -0.000033913 -0.002218186 -0.003833661 21 8 -0.002718341 0.000435896 -0.005872592 22 8 -0.018252268 -0.011128091 0.016682166 23 8 0.000247876 0.002382051 -0.000708183 ------------------------------------------------------------------- Cartesian Forces: Max 0.018252268 RMS 0.006504773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017845991 RMS 0.002720863 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07080 0.00408 0.00833 0.01051 0.01157 Eigenvalues --- 0.01249 0.01689 0.02058 0.02269 0.02389 Eigenvalues --- 0.02776 0.02878 0.03203 0.03473 0.03623 Eigenvalues --- 0.04349 0.04725 0.04980 0.05675 0.06238 Eigenvalues --- 0.06857 0.06994 0.07213 0.07722 0.08003 Eigenvalues --- 0.08327 0.09026 0.09992 0.10424 0.10945 Eigenvalues --- 0.11335 0.12464 0.13656 0.15214 0.15519 Eigenvalues --- 0.15756 0.16280 0.18290 0.20114 0.22368 Eigenvalues --- 0.22885 0.24977 0.26272 0.30873 0.31448 Eigenvalues --- 0.33636 0.34030 0.34214 0.34227 0.34309 Eigenvalues --- 0.34356 0.34417 0.35073 0.35765 0.35811 Eigenvalues --- 0.36258 0.37503 0.40115 0.43423 0.65182 Eigenvalues --- 0.69060 0.87592 1.098931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.58124 0.46074 -0.20010 0.19242 -0.17770 D13 D29 D30 D17 R15 1 0.13854 0.12558 0.12326 -0.11661 0.11640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08469 0.58124 0.00462 -0.07080 2 R2 -0.07207 -0.02899 0.01136 0.00408 3 R3 0.00710 -0.00983 -0.00921 0.00833 4 R4 -0.01391 0.01536 0.00089 0.01051 5 R5 0.06391 -0.08769 0.00444 0.01157 6 R6 0.00718 -0.01149 0.00132 0.01249 7 R7 0.00224 -0.02827 -0.00169 0.01689 8 R8 -0.07456 0.46074 -0.00053 0.02058 9 R9 0.01429 -0.10540 0.00577 0.02269 10 R10 0.00773 -0.00751 -0.00390 0.02389 11 R11 -0.00254 -0.01252 -0.00023 0.02776 12 R12 0.00759 -0.00265 0.00052 0.02878 13 R13 -0.00350 0.02083 0.00211 0.03203 14 R14 0.00442 0.00578 -0.00466 0.03473 15 R15 -0.04322 0.11640 -0.00038 0.03623 16 R16 0.00457 0.00405 -0.00032 0.04349 17 R17 0.00881 0.00058 -0.00319 0.04725 18 R18 0.00833 0.00272 0.00050 0.04980 19 R19 -0.01167 -0.00458 -0.00296 0.05675 20 R20 0.58703 0.09592 0.00006 0.06238 21 R21 0.00863 0.00306 -0.00040 0.06857 22 R22 0.00852 0.01175 -0.00004 0.06994 23 R23 -0.01208 0.03418 -0.00053 0.07213 24 R24 -0.01394 0.00604 -0.00050 0.07722 25 R25 -0.01280 0.01946 0.00039 0.08003 26 R26 -0.00703 0.00272 0.00000 0.08327 27 A1 -0.07866 0.01115 -0.00063 0.09026 28 A2 0.05191 -0.10617 -0.00220 0.09992 29 A3 0.03507 -0.05658 0.00178 0.10424 30 A4 -0.00634 0.03072 0.00023 0.10945 31 A5 0.04918 0.01269 0.00027 0.11335 32 A6 -0.05123 0.00375 -0.00399 0.12464 33 A7 0.01630 -0.09489 -0.00183 0.13656 34 A8 -0.04549 -0.03327 0.00208 0.15214 35 A9 -0.02172 -0.03985 -0.00143 0.15519 36 A10 0.04977 -0.00295 -0.00026 0.15756 37 A11 -0.06677 0.04842 -0.00327 0.16280 38 A12 0.04034 0.01928 0.00234 0.18290 39 A13 -0.01936 -0.02378 -0.00188 0.20114 40 A14 0.10958 -0.07523 0.00341 0.22368 41 A15 -0.01534 -0.00505 0.00168 0.22885 42 A16 -0.01049 0.02775 0.00029 0.24977 43 A17 -0.01135 -0.00532 0.00397 0.26272 44 A18 -0.01068 0.02354 -0.00091 0.30873 45 A19 0.14537 -0.05266 -0.00287 0.31448 46 A20 -0.01101 0.03848 0.00182 0.33636 47 A21 -0.02493 0.01817 0.00007 0.34030 48 A22 -0.04115 -0.04222 -0.00002 0.34214 49 A23 0.00728 -0.03670 -0.00067 0.34227 50 A24 -0.02285 0.01654 0.00162 0.34309 51 A25 -0.05093 -0.00379 0.00071 0.34356 52 A26 0.05557 0.01961 0.00016 0.34417 53 A27 0.00053 -0.01594 0.00238 0.35073 54 A28 -0.00067 0.01491 0.00002 0.35765 55 A29 -0.00675 0.00365 -0.00009 0.35811 56 A30 0.00551 -0.02177 -0.00018 0.36258 57 A31 0.00053 -0.00015 0.00213 0.37503 58 A32 0.01330 -0.01487 -0.00260 0.40115 59 A33 -0.00163 0.02553 0.01143 0.43423 60 A34 -0.00667 -0.00347 0.01715 0.65182 61 A35 0.01284 -0.02122 -0.00329 0.69060 62 A36 -0.01884 0.01338 0.00236 0.87592 63 A37 -0.09834 0.04116 -0.01836 1.09893 64 A38 0.09206 0.02707 0.000001000.00000 65 A39 0.01227 -0.00824 0.000001000.00000 66 A40 0.00938 -0.00957 0.000001000.00000 67 A41 0.02817 -0.00474 0.000001000.00000 68 A42 0.04964 -0.00019 0.000001000.00000 69 A43 -0.18282 -0.00478 0.000001000.00000 70 A44 -0.04069 -0.01904 0.000001000.00000 71 A45 0.05667 0.01919 0.000001000.00000 72 A46 -0.01329 0.00240 0.000001000.00000 73 A47 0.00129 -0.01982 0.000001000.00000 74 A48 0.01404 0.00777 0.000001000.00000 75 A49 -0.01556 0.01191 0.000001000.00000 76 A50 0.00991 0.01018 0.000001000.00000 77 A51 -0.02414 0.02356 0.000001000.00000 78 D1 0.06351 -0.02384 0.000001000.00000 79 D2 0.01108 -0.02177 0.000001000.00000 80 D3 -0.00382 -0.01342 0.000001000.00000 81 D4 0.07317 -0.02374 0.000001000.00000 82 D5 0.02074 -0.02167 0.000001000.00000 83 D6 0.00584 -0.01332 0.000001000.00000 84 D7 0.01718 -0.01510 0.000001000.00000 85 D8 -0.03525 -0.01302 0.000001000.00000 86 D9 -0.05015 -0.00467 0.000001000.00000 87 D10 -0.01353 0.02068 0.000001000.00000 88 D11 0.04729 -0.06239 0.000001000.00000 89 D12 -0.06787 0.07456 0.000001000.00000 90 D13 -0.02088 0.13854 0.000001000.00000 91 D14 0.03993 0.05546 0.000001000.00000 92 D15 -0.07523 0.19242 0.000001000.00000 93 D16 0.01702 -0.03353 0.000001000.00000 94 D17 0.07783 -0.11661 0.000001000.00000 95 D18 -0.03732 0.02035 0.000001000.00000 96 D19 -0.02969 -0.00999 0.000001000.00000 97 D20 -0.05057 -0.03240 0.000001000.00000 98 D21 0.02666 -0.00323 0.000001000.00000 99 D22 0.00577 -0.02564 0.000001000.00000 100 D23 0.05505 -0.17770 0.000001000.00000 101 D24 0.03416 -0.20010 0.000001000.00000 102 D25 0.00382 0.05056 0.000001000.00000 103 D26 0.03434 0.04823 0.000001000.00000 104 D27 -0.04410 -0.06138 0.000001000.00000 105 D28 -0.01358 -0.06370 0.000001000.00000 106 D29 0.02607 0.12558 0.000001000.00000 107 D30 0.05659 0.12326 0.000001000.00000 108 D31 -0.06258 -0.00214 0.000001000.00000 109 D32 0.03932 0.00515 0.000001000.00000 110 D33 -0.17234 -0.01161 0.000001000.00000 111 D34 -0.08185 -0.10690 0.000001000.00000 112 D35 0.02005 -0.09960 0.000001000.00000 113 D36 -0.19161 -0.11637 0.000001000.00000 114 D37 -0.01293 0.05682 0.000001000.00000 115 D38 0.08898 0.06412 0.000001000.00000 116 D39 -0.12268 0.04735 0.000001000.00000 117 D40 -0.00196 -0.01109 0.000001000.00000 118 D41 -0.01462 -0.02456 0.000001000.00000 119 D42 0.02104 -0.01993 0.000001000.00000 120 D43 -0.00079 0.00071 0.000001000.00000 121 D44 -0.01344 -0.01275 0.000001000.00000 122 D45 0.02221 -0.00813 0.000001000.00000 123 D46 0.01694 0.00100 0.000001000.00000 124 D47 0.00428 -0.01247 0.000001000.00000 125 D48 0.03993 -0.00785 0.000001000.00000 126 D49 0.11795 -0.05552 0.000001000.00000 127 D50 0.10918 -0.07424 0.000001000.00000 128 D51 0.00469 0.03975 0.000001000.00000 129 D52 -0.00408 0.02103 0.000001000.00000 130 D53 0.08573 -0.07724 0.000001000.00000 131 D54 0.07696 -0.09595 0.000001000.00000 132 D55 -0.14970 0.04731 0.000001000.00000 133 D56 -0.14867 0.03238 0.000001000.00000 134 D57 -0.16525 0.05628 0.000001000.00000 135 D58 -0.11366 0.08045 0.000001000.00000 136 D59 -0.11263 0.06552 0.000001000.00000 137 D60 -0.12921 0.08942 0.000001000.00000 138 D61 -0.03478 -0.03483 0.000001000.00000 139 D62 -0.03375 -0.04975 0.000001000.00000 140 D63 -0.05033 -0.02586 0.000001000.00000 141 D64 0.03352 -0.03492 0.000001000.00000 142 D65 0.04097 -0.03069 0.000001000.00000 143 D66 -0.11993 0.03038 0.000001000.00000 144 D67 -0.11247 0.03462 0.000001000.00000 145 D68 -0.06661 0.09792 0.000001000.00000 146 D69 -0.05915 0.10215 0.000001000.00000 147 D70 -0.02277 -0.04781 0.000001000.00000 148 D71 -0.01225 -0.03225 0.000001000.00000 149 D72 0.00118 -0.04867 0.000001000.00000 150 D73 0.01170 -0.03311 0.000001000.00000 151 D74 -0.08250 0.03108 0.000001000.00000 152 D75 -0.07805 0.01897 0.000001000.00000 153 D76 -0.07566 -0.00020 0.000001000.00000 154 D77 0.06686 -0.01494 0.000001000.00000 155 D78 -0.02928 -0.02087 0.000001000.00000 156 D79 0.15338 -0.01097 0.000001000.00000 157 D80 0.05841 -0.01897 0.000001000.00000 158 D81 -0.03772 -0.02490 0.000001000.00000 159 D82 0.14493 -0.01500 0.000001000.00000 160 D83 0.07139 -0.01279 0.000001000.00000 161 D84 -0.02474 -0.01872 0.000001000.00000 162 D85 0.15791 -0.00882 0.000001000.00000 163 D86 0.18094 -0.07726 0.000001000.00000 164 D87 -0.00078 -0.01834 0.000001000.00000 165 D88 0.02270 0.00105 0.000001000.00000 166 D89 0.06485 -0.01160 0.000001000.00000 167 D90 0.04444 -0.03365 0.000001000.00000 168 D91 -0.01835 0.03416 0.000001000.00000 169 D92 -0.02358 0.03082 0.000001000.00000 RFO step: Lambda0=2.999462947D-04 Lambda=-1.50401640D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.03883503 RMS(Int)= 0.00375419 Iteration 2 RMS(Cart)= 0.00329395 RMS(Int)= 0.00050424 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00050421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38463 0.00519 0.00000 -0.01015 -0.01089 4.37374 R2 2.68929 -0.00052 0.00000 -0.01585 -0.01581 2.67348 R3 2.05698 -0.00019 0.00000 0.00249 0.00249 2.05947 R4 2.77576 0.00521 0.00000 0.03653 0.03650 2.81227 R5 2.65400 -0.00273 0.00000 -0.00774 -0.00764 2.64636 R6 2.06825 0.00008 0.00000 0.00202 0.00202 2.07027 R7 2.85894 -0.00083 0.00000 -0.00286 -0.00308 2.85586 R8 3.82676 0.00525 0.00000 0.00603 0.00643 3.83319 R9 2.66471 0.00387 0.00000 0.01745 0.01738 2.68210 R10 2.08381 0.00082 0.00000 0.00395 0.00395 2.08777 R11 2.83881 0.00649 0.00000 0.01448 0.01461 2.85342 R12 2.07087 -0.00051 0.00000 -0.00043 -0.00043 2.07044 R13 2.82350 0.00204 0.00000 0.00946 0.00952 2.83302 R14 2.07189 0.00076 0.00000 0.00266 0.00266 2.07455 R15 2.62747 0.00713 0.00000 0.00838 0.00843 2.63590 R16 2.07628 0.00101 0.00000 0.00194 0.00194 2.07822 R17 2.11118 0.00021 0.00000 0.00540 0.00540 2.11658 R18 2.13060 0.00235 0.00000 0.00134 0.00149 2.13209 R19 2.88216 -0.00741 0.00000 0.00699 0.00764 2.88980 R20 5.08957 0.01238 0.00000 0.25052 0.25040 5.33997 R21 2.10583 0.00144 0.00000 0.00828 0.00828 2.11411 R22 2.09816 0.00793 0.00000 0.00378 0.00378 2.10194 R23 2.67545 0.00530 0.00000 0.01441 0.01430 2.68975 R24 2.28859 0.01785 0.00000 0.03875 0.03899 2.32758 R25 2.65001 0.00081 0.00000 0.00176 0.00167 2.65168 R26 2.30426 0.00194 0.00000 0.00194 0.00194 2.30619 A1 1.93108 0.00017 0.00000 -0.01239 -0.01316 1.91792 A2 1.35664 0.00137 0.00000 0.03788 0.03872 1.39535 A3 1.72350 0.00025 0.00000 0.03261 0.03292 1.75642 A4 2.20325 0.00048 0.00000 0.00617 0.00557 2.20883 A5 1.86381 -0.00034 0.00000 0.00070 0.00073 1.86454 A6 2.17849 -0.00072 0.00000 -0.02610 -0.02783 2.15066 A7 1.49885 -0.00001 0.00000 -0.00761 -0.00646 1.49239 A8 1.62101 0.00090 0.00000 -0.00130 -0.00164 1.61937 A9 1.95914 -0.00390 0.00000 -0.02687 -0.02753 1.93161 A10 2.21078 -0.00162 0.00000 -0.02835 -0.02832 2.18246 A11 1.93279 0.00190 0.00000 0.04352 0.04250 1.97529 A12 2.07165 0.00063 0.00000 -0.00369 -0.00314 2.06851 A13 1.61297 -0.00033 0.00000 0.00387 0.00454 1.61751 A14 1.74776 0.00132 0.00000 0.02688 0.02675 1.77451 A15 1.75280 0.00019 0.00000 -0.00871 -0.00940 1.74340 A16 2.06706 -0.00041 0.00000 -0.00112 -0.00119 2.06586 A17 2.10645 -0.00077 0.00000 -0.00623 -0.00692 2.09954 A18 2.01921 0.00064 0.00000 -0.00233 -0.00182 2.01740 A19 1.77104 0.00055 0.00000 0.02647 0.02656 1.79760 A20 2.21059 -0.00080 0.00000 -0.01610 -0.01681 2.19379 A21 1.85531 0.00128 0.00000 0.00531 0.00510 1.86041 A22 1.64421 0.00165 0.00000 0.01998 0.02045 1.66466 A23 1.80394 -0.00044 0.00000 -0.00124 -0.00154 1.80239 A24 2.07842 -0.00158 0.00000 -0.01553 -0.01593 2.06249 A25 2.13851 -0.00002 0.00000 -0.00124 -0.00096 2.13755 A26 2.00174 0.00029 0.00000 0.01799 0.01680 2.01854 A27 2.12630 0.00012 0.00000 -0.01055 -0.01018 2.11612 A28 2.07532 -0.00135 0.00000 -0.01060 -0.01144 2.06388 A29 2.08041 0.00118 0.00000 0.01281 0.01321 2.09362 A30 2.10530 0.00019 0.00000 -0.00345 -0.00293 2.10237 A31 1.93727 0.00027 0.00000 0.00615 0.00701 1.94428 A32 1.97507 0.00169 0.00000 -0.00941 -0.01034 1.96473 A33 1.89933 -0.00080 0.00000 0.02384 0.02302 1.92234 A34 1.86829 -0.00058 0.00000 -0.01097 -0.01120 1.85708 A35 1.97624 0.00110 0.00000 -0.01980 -0.01978 1.95647 A36 1.80507 -0.00172 0.00000 0.00878 0.00966 1.81474 A37 2.45151 -0.00058 0.00000 -0.05695 -0.05636 2.39516 A38 1.81037 0.00631 0.00000 0.02369 0.02160 1.83197 A39 1.95640 0.00078 0.00000 0.00243 0.00362 1.96002 A40 1.89895 -0.00307 0.00000 -0.01464 -0.01545 1.88350 A41 2.00086 -0.00447 0.00000 -0.01904 -0.01846 1.98240 A42 1.94543 -0.00261 0.00000 0.04031 0.04095 1.98638 A43 1.85182 0.00284 0.00000 -0.03091 -0.03112 1.82070 A44 1.91010 -0.00118 0.00000 -0.00817 -0.00818 1.90192 A45 2.36281 -0.00003 0.00000 0.00213 0.00171 2.36453 A46 2.00204 0.00124 0.00000 0.01012 0.01003 2.01207 A47 1.90347 0.00049 0.00000 0.00358 0.00369 1.90715 A48 2.34259 -0.00061 0.00000 -0.00456 -0.00461 2.33798 A49 2.03642 0.00012 0.00000 0.00105 0.00100 2.03742 A50 1.87983 -0.00041 0.00000 -0.00018 -0.00026 1.87957 A51 0.88888 -0.00033 0.00000 -0.03999 -0.03933 0.84955 D1 -1.01232 -0.00056 0.00000 0.02014 0.02028 -0.99204 D2 3.06173 0.00111 0.00000 0.04857 0.04863 3.11035 D3 0.92047 0.00119 0.00000 0.06207 0.06140 0.98187 D4 1.15832 0.00037 0.00000 0.03846 0.03810 1.19642 D5 -1.05082 0.00204 0.00000 0.06689 0.06645 -0.98437 D6 3.09111 0.00212 0.00000 0.08039 0.07923 -3.11284 D7 -2.96242 -0.00035 0.00000 0.00805 0.00846 -2.95395 D8 1.11163 0.00132 0.00000 0.03648 0.03681 1.14844 D9 -1.02962 0.00140 0.00000 0.04998 0.04959 -0.98004 D10 -0.11779 -0.00096 0.00000 -0.01964 -0.01973 -0.13752 D11 1.69985 0.00133 0.00000 0.02178 0.02163 1.72148 D12 -1.99850 -0.00107 0.00000 -0.02976 -0.02982 -2.02832 D13 -1.68312 -0.00303 0.00000 -0.06192 -0.06239 -1.74550 D14 0.13452 -0.00074 0.00000 -0.02050 -0.02102 0.11350 D15 2.71936 -0.00314 0.00000 -0.07204 -0.07248 2.64689 D16 1.74039 -0.00076 0.00000 0.01294 0.01280 1.75319 D17 -2.72515 0.00153 0.00000 0.05436 0.05416 -2.67099 D18 -0.14032 -0.00087 0.00000 0.00282 0.00271 -0.13761 D19 2.14936 0.00108 0.00000 -0.01223 -0.01251 2.13685 D20 -0.84197 0.00067 0.00000 -0.04988 -0.04997 -0.89194 D21 0.14622 0.00090 0.00000 -0.01211 -0.01188 0.13433 D22 -2.84511 0.00049 0.00000 -0.04976 -0.04934 -2.89445 D23 -2.71853 0.00288 0.00000 0.05489 0.05358 -2.66496 D24 0.57332 0.00247 0.00000 0.01724 0.01612 0.58944 D25 -1.77825 -0.00114 0.00000 0.01194 0.01161 -1.76664 D26 1.17147 0.00109 0.00000 0.04628 0.04649 1.21797 D27 -0.19837 0.00009 0.00000 0.00651 0.00691 -0.19146 D28 2.75135 0.00231 0.00000 0.04085 0.04179 2.79315 D29 2.54579 0.00290 0.00000 0.04028 0.04070 2.58650 D30 -0.78767 0.00513 0.00000 0.07462 0.07559 -0.71208 D31 -0.35600 -0.00148 0.00000 -0.08390 -0.08386 -0.43986 D32 1.81202 -0.00235 0.00000 -0.09020 -0.09005 1.72198 D33 -2.42868 -0.00033 0.00000 -0.13599 -0.13540 -2.56408 D34 1.28674 -0.00226 0.00000 -0.08465 -0.08528 1.20147 D35 -2.82842 -0.00313 0.00000 -0.09094 -0.09146 -2.91988 D36 -0.78594 -0.00111 0.00000 -0.13674 -0.13682 -0.92276 D37 -2.21662 -0.00030 0.00000 -0.06142 -0.06129 -2.27791 D38 -0.04860 -0.00117 0.00000 -0.06772 -0.06748 -0.11607 D39 1.99389 0.00084 0.00000 -0.11351 -0.11283 1.88105 D40 1.16532 0.00045 0.00000 0.00932 0.00915 1.17446 D41 -1.08161 0.00063 0.00000 0.01308 0.01248 -1.06913 D42 3.08576 0.00187 0.00000 0.02328 0.02300 3.10876 D43 -3.03306 0.00016 0.00000 0.01307 0.01333 -3.01973 D44 1.00320 0.00034 0.00000 0.01683 0.01666 1.01986 D45 -1.11262 0.00158 0.00000 0.02703 0.02718 -1.08544 D46 -0.96079 0.00130 0.00000 0.01622 0.01671 -0.94408 D47 3.07548 0.00148 0.00000 0.01998 0.02004 3.09552 D48 0.95966 0.00272 0.00000 0.03018 0.03056 0.99022 D49 -1.34330 0.00166 0.00000 0.06638 0.06602 -1.27728 D50 1.57521 0.00178 0.00000 0.05980 0.05989 1.63511 D51 -3.13921 0.00039 0.00000 0.03348 0.03288 -3.10633 D52 -0.22070 0.00051 0.00000 0.02691 0.02675 -0.19395 D53 0.46544 0.00153 0.00000 0.05735 0.05649 0.52194 D54 -2.89923 0.00165 0.00000 0.05077 0.05037 -2.84886 D55 -2.28451 -0.00290 0.00000 -0.06702 -0.06666 -2.35117 D56 -0.18351 -0.00228 0.00000 -0.08330 -0.08322 -0.26673 D57 1.81260 -0.00393 0.00000 -0.06299 -0.06286 1.74973 D58 2.26812 -0.00241 0.00000 -0.06440 -0.06429 2.20383 D59 -1.91407 -0.00178 0.00000 -0.08067 -0.08086 -1.99492 D60 0.08204 -0.00343 0.00000 -0.06037 -0.06050 0.02154 D61 -0.42244 -0.00105 0.00000 -0.04150 -0.04151 -0.46394 D62 1.67856 -0.00042 0.00000 -0.05777 -0.05807 1.62049 D63 -2.60851 -0.00207 0.00000 -0.03747 -0.03772 -2.64623 D64 0.09105 0.00051 0.00000 0.00763 0.00768 0.09873 D65 -3.00737 0.00022 0.00000 0.00530 0.00536 -3.00201 D66 -1.76608 -0.00035 0.00000 -0.02263 -0.02259 -1.78867 D67 1.41868 -0.00065 0.00000 -0.02496 -0.02491 1.39377 D68 2.72618 -0.00147 0.00000 -0.04016 -0.04024 2.68595 D69 -0.37224 -0.00177 0.00000 -0.04249 -0.04256 -0.41479 D70 -0.09503 -0.00198 0.00000 -0.06957 -0.06941 -0.16444 D71 -3.01027 -0.00223 0.00000 -0.06502 -0.06536 -3.07563 D72 2.85617 0.00021 0.00000 -0.03440 -0.03391 2.82226 D73 -0.05907 -0.00004 0.00000 -0.02984 -0.02987 -0.08894 D74 1.53800 0.00047 0.00000 0.03562 0.03511 1.57311 D75 -2.60536 0.00148 0.00000 0.02965 0.02970 -2.57565 D76 -0.51407 0.00163 0.00000 0.00646 0.00687 -0.50719 D77 -0.86575 0.00305 0.00000 0.07197 0.07270 -0.79304 D78 -3.00462 0.00027 0.00000 0.06344 0.06407 -2.94055 D79 1.17466 0.00178 0.00000 0.08724 0.08786 1.26252 D80 -3.02886 0.00253 0.00000 0.06006 0.06051 -2.96834 D81 1.11546 -0.00026 0.00000 0.05154 0.05189 1.16734 D82 -0.98845 0.00125 0.00000 0.07534 0.07567 -0.91278 D83 1.23861 0.00371 0.00000 0.07717 0.07734 1.31596 D84 -0.90026 0.00093 0.00000 0.06865 0.06872 -0.83154 D85 -3.00417 0.00243 0.00000 0.09245 0.09250 -2.91167 D86 -1.59133 0.00195 0.00000 0.01416 0.01452 -1.57680 D87 -0.08870 -0.00063 0.00000 0.01697 0.01673 -0.07197 D88 2.93688 -0.00039 0.00000 0.04566 0.04534 2.98222 D89 1.67811 -0.00036 0.00000 0.04088 0.04034 1.71845 D90 -1.30746 -0.00063 0.00000 0.00295 0.00233 -1.30514 D91 -0.00067 0.00024 0.00000 -0.01383 -0.01380 -0.01447 D92 3.10630 0.00045 0.00000 -0.01213 -0.01210 3.09420 Item Value Threshold Converged? Maximum Force 0.017846 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.170298 0.001800 NO RMS Displacement 0.039603 0.001200 NO Predicted change in Energy=-9.673667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298382 -0.584920 0.588289 2 6 0 0.595544 0.113652 2.605645 3 6 0 1.100554 1.749066 0.542209 4 6 0 0.145544 0.262443 -0.454018 5 1 0 0.173422 -1.510368 0.917928 6 1 0 0.972536 0.051443 -1.141016 7 6 0 1.839916 -0.043267 1.982737 8 1 0 2.479399 -0.918667 2.155676 9 6 0 2.134548 0.881349 0.980787 10 1 0 3.062780 0.794401 0.397457 11 1 0 1.322356 2.458995 -0.274728 12 1 0 0.071252 -0.666063 3.169001 13 6 0 0.005108 2.169868 1.492429 14 1 0 -0.091927 3.284844 1.536188 15 1 0 -1.006882 1.773629 1.189401 16 6 0 0.242646 1.558448 2.873822 17 1 0 -0.631175 1.660803 3.564862 18 1 0 1.088459 2.019781 3.429684 19 6 0 -1.738873 -0.281399 0.806373 20 6 0 -1.073230 0.942595 -1.001272 21 8 0 -2.184894 0.604317 -0.214658 22 8 0 -2.565689 -0.530711 1.684614 23 8 0 -1.281020 1.662006 -1.964918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314483 0.000000 3 C 2.721513 2.680929 0.000000 4 C 1.414743 3.096156 2.028438 0.000000 5 H 1.089824 2.379920 3.409494 2.241846 0.000000 6 H 2.238457 3.766094 2.394067 1.095629 2.705012 7 C 2.609634 1.400393 2.415416 2.983644 2.462399 8 H 3.206892 2.194782 3.409002 3.694917 2.683219 9 C 2.867603 2.366022 1.419306 2.529397 3.093587 10 H 3.638180 3.380351 2.186932 3.085168 3.732458 11 H 3.554857 3.784896 1.104799 2.498374 4.300968 12 H 2.608310 1.095540 3.713805 3.740843 2.406370 13 C 2.915207 2.411615 1.509965 2.728855 3.728609 14 H 3.989512 3.416550 2.183717 3.626600 4.842181 15 H 2.534967 2.707219 2.204710 2.512488 3.500207 16 C 3.179685 1.511255 2.491738 3.572615 3.639773 17 H 3.743528 2.195134 3.484696 4.325517 4.208321 18 H 4.096501 2.134322 2.900164 4.365830 4.428111 19 C 1.488187 2.973709 3.500702 2.331390 2.275891 20 C 2.336750 4.059779 2.785330 1.499168 3.354773 21 O 2.370219 3.990701 3.560542 2.367512 3.363971 22 O 2.519038 3.355130 4.465850 3.543110 3.008366 23 O 3.540214 5.177734 3.459069 2.505330 4.526606 6 7 8 9 10 6 H 0.000000 7 C 3.243325 0.000000 8 H 3.752324 1.097804 0.000000 9 C 2.557550 1.394857 2.177004 0.000000 10 H 2.699631 2.170299 2.523147 1.099749 0.000000 11 H 2.582467 3.409594 4.319053 2.173693 2.500357 12 H 4.461320 2.218844 2.624845 3.382300 4.331703 13 C 3.515491 2.916315 4.012614 2.540980 3.527071 14 H 4.330749 3.873983 4.966387 3.323019 4.177463 15 H 3.509254 3.469113 4.509579 3.272349 4.260072 16 C 4.350026 2.431212 3.413927 2.760677 3.830053 17 H 5.225631 3.393120 4.279620 3.864482 4.942511 18 H 4.977861 2.629545 3.491746 2.896106 3.820197 19 C 3.354825 3.774688 4.474433 4.047937 4.937655 20 C 2.235809 4.285167 5.104096 3.771227 4.368637 21 O 3.336641 4.631091 5.449183 4.490369 5.286672 22 O 4.565318 4.442504 5.081863 4.957976 5.923881 23 O 2.889851 5.313396 6.146537 4.577413 5.020174 11 12 13 14 15 11 H 0.000000 12 H 4.815653 0.000000 13 C 2.222966 3.295114 0.000000 14 H 2.441647 4.278127 1.120045 0.000000 15 H 2.835269 3.321638 1.128253 1.800327 0.000000 16 C 3.448206 2.250546 1.529217 2.209445 2.108292 17 H 4.381306 2.462604 2.226877 2.654018 2.407633 18 H 3.737685 2.883821 2.224665 2.564961 3.077323 19 C 4.248489 3.001087 3.085588 3.995391 2.214872 20 C 2.926801 4.613978 2.981201 3.589957 2.343943 21 O 3.967901 4.260658 3.187664 3.825075 2.174025 22 O 5.281502 3.029056 3.733506 4.549725 2.825792 23 O 3.204605 5.797039 3.723613 4.037981 3.168176 16 17 18 19 20 16 C 0.000000 17 H 1.118739 0.000000 18 H 1.112300 1.761897 0.000000 19 C 3.403792 3.550831 4.491213 0.000000 20 C 4.138497 4.643362 5.046445 2.282285 0.000000 21 O 4.042527 4.220779 5.098981 1.423353 1.403207 22 O 3.696695 3.475689 4.785717 1.231702 3.407646 23 O 5.074020 5.567832 5.902895 3.415627 1.220385 21 22 23 21 O 0.000000 22 O 2.245112 0.000000 23 O 2.235867 4.447186 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198626 0.481459 -1.164521 2 6 0 -1.827648 0.990189 -0.168411 3 6 0 -0.870995 -1.439327 0.439574 4 6 0 0.540468 -0.865538 -0.899492 5 1 0 -0.350285 0.853772 -2.029273 6 1 0 0.385742 -1.710120 -1.580039 7 6 0 -2.337725 -0.079466 -0.914573 8 1 0 -2.908677 0.067181 -1.840685 9 6 0 -1.913229 -1.348071 -0.519514 10 1 0 -2.215478 -2.239327 -1.088509 11 1 0 -0.510071 -2.442701 0.728635 12 1 0 -1.792462 2.032043 -0.505324 13 6 0 -0.696229 -0.358744 1.479666 14 1 0 -0.679985 -0.786543 2.514667 15 1 0 0.270033 0.210222 1.354882 16 6 0 -1.777845 0.709782 1.315766 17 1 0 -1.588238 1.634393 1.916367 18 1 0 -2.789951 0.376955 1.635266 19 6 0 1.120849 1.326664 -0.358398 20 6 0 1.797423 -0.835562 -0.082993 21 8 0 2.111561 0.494564 0.234924 22 8 0 1.159345 2.511279 -0.023292 23 8 0 2.576245 -1.691366 0.304792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636319 0.8336691 0.6589560 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 469.2262269506 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.000814 -0.000579 0.015596 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.249007055277E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.010641211 0.002394386 0.009829873 2 6 0.006409668 0.004920969 0.004699700 3 6 0.001487182 -0.002145296 0.003073276 4 6 0.000591046 0.002110543 -0.001270280 5 1 -0.004443977 -0.002325151 -0.003027887 6 1 -0.000351898 -0.001646218 -0.000383914 7 6 -0.003932790 -0.000021656 -0.001244678 8 1 -0.000662273 -0.000446445 -0.000215521 9 6 -0.003923611 0.007429617 -0.002437074 10 1 0.000210679 0.002038702 0.001185522 11 1 -0.002327060 -0.002026645 -0.000390489 12 1 0.002796783 -0.000813890 0.001994637 13 6 0.006187618 0.001324138 0.012922820 14 1 0.004576351 -0.001104598 0.001087042 15 1 0.003534795 0.011066103 -0.001874421 16 6 -0.009754010 -0.014217954 -0.013392576 17 1 -0.004499899 -0.000885120 -0.005972047 18 1 0.006434999 0.005373866 -0.001398063 19 6 -0.009403947 -0.004018844 0.012982448 20 6 0.001533833 -0.001968385 -0.002025294 21 8 0.000965935 -0.006649271 0.003792334 22 8 0.014933440 0.001008347 -0.019482959 23 8 0.000278347 0.000602803 0.001547552 ------------------------------------------------------------------- Cartesian Forces: Max 0.019482959 RMS 0.005908500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025386489 RMS 0.003110007 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07089 -0.00083 0.00774 0.01053 0.01183 Eigenvalues --- 0.01286 0.01678 0.02099 0.02268 0.02451 Eigenvalues --- 0.02819 0.02939 0.03250 0.03539 0.03641 Eigenvalues --- 0.04363 0.04735 0.04899 0.05619 0.06225 Eigenvalues --- 0.06790 0.06911 0.07231 0.07726 0.08004 Eigenvalues --- 0.08259 0.09144 0.09944 0.10457 0.10831 Eigenvalues --- 0.11292 0.12345 0.13698 0.15220 0.15564 Eigenvalues --- 0.15750 0.16249 0.18245 0.20109 0.22660 Eigenvalues --- 0.23040 0.24979 0.26380 0.30890 0.31563 Eigenvalues --- 0.33724 0.34112 0.34220 0.34239 0.34323 Eigenvalues --- 0.34367 0.34444 0.35098 0.35774 0.35811 Eigenvalues --- 0.36438 0.37604 0.40159 0.43521 0.66415 Eigenvalues --- 0.69028 0.87599 1.108491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.58020 0.45903 -0.19662 0.19492 -0.17726 D13 D29 D30 D17 R15 1 0.14069 0.12468 0.12331 -0.11635 0.11628 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.6245 Tangent TS vect // Eig F Eigenval 1 R1 -0.09427 -0.00721 0.01215 -0.00083 2 R2 -0.06276 0.01287 0.00005 -0.07089 3 R3 0.00722 -0.00088 -0.00368 0.00774 4 R4 -0.01089 -0.04050 0.00022 0.01053 5 R5 0.06053 -0.00865 0.00179 0.01183 6 R6 0.00709 0.00248 -0.00122 0.01286 7 R7 -0.00091 -0.02486 -0.00111 0.01678 8 R8 -0.07606 0.04741 -0.00005 0.02099 9 R9 0.01572 -0.02993 0.00244 0.02268 10 R10 0.00747 -0.00387 -0.00170 0.02451 11 R11 0.00017 -0.02685 -0.00018 0.02819 12 R12 0.00745 0.00136 -0.00011 0.02939 13 R13 -0.00220 -0.01104 0.00047 0.03250 14 R14 0.00404 0.00121 -0.00155 0.03539 15 R15 -0.04013 0.00235 -0.00010 0.03641 16 R16 0.00412 -0.00256 0.00004 0.04363 17 R17 0.00823 0.00368 -0.00106 0.04735 18 R18 0.00702 -0.00428 0.00050 0.04899 19 R19 -0.01171 0.00700 -0.00109 0.05619 20 R20 0.57621 0.35199 -0.00033 0.06225 21 R21 0.00818 0.00492 -0.00005 0.06790 22 R22 0.00810 -0.00920 -0.00019 0.06911 23 R23 -0.01148 -0.01945 -0.00056 0.07231 24 R24 -0.01137 -0.04241 0.00086 0.07726 25 R25 -0.01162 -0.00305 -0.00094 0.08004 26 R26 -0.00639 -0.00047 -0.00069 0.08259 27 A1 -0.07392 -0.02081 -0.00061 0.09144 28 A2 0.05504 0.01117 -0.00116 0.09944 29 A3 0.03823 0.04369 -0.00061 0.10457 30 A4 -0.00560 0.01841 0.00073 0.10831 31 A5 0.04488 -0.00277 -0.00092 0.11292 32 A6 -0.05223 -0.02899 -0.00205 0.12345 33 A7 0.01992 0.01659 -0.00038 0.13698 34 A8 -0.03867 -0.00149 0.00146 0.15220 35 A9 -0.02321 -0.03400 0.00109 0.15564 36 A10 0.04377 -0.02602 -0.00137 0.15750 37 A11 -0.06445 0.03569 0.00239 0.16249 38 A12 0.03798 -0.00481 0.00590 0.18245 39 A13 -0.01596 0.00107 0.00060 0.20109 40 A14 0.10275 -0.01166 -0.00552 0.22660 41 A15 -0.01282 0.00147 -0.00448 0.23040 42 A16 -0.01115 0.01202 -0.00005 0.24979 43 A17 -0.01255 -0.00296 -0.00526 0.26380 44 A18 -0.01041 -0.00470 -0.00141 0.30890 45 A19 0.13640 0.01806 0.00007 0.31563 46 A20 -0.01607 0.00266 -0.00562 0.33724 47 A21 -0.02439 0.00272 -0.00413 0.34112 48 A22 -0.03346 -0.00510 -0.00144 0.34220 49 A23 0.00657 -0.03586 0.00188 0.34239 50 A24 -0.02341 0.00675 -0.00164 0.34323 51 A25 -0.04761 -0.01078 0.00225 0.34367 52 A26 0.05041 0.02014 -0.00417 0.34444 53 A27 0.00162 -0.00889 -0.00007 0.35098 54 A28 -0.00202 -0.00753 -0.00043 0.35774 55 A29 -0.00572 0.00415 0.00031 0.35811 56 A30 0.00648 0.00773 0.00051 0.36438 57 A31 0.00248 -0.03267 -0.00543 0.37604 58 A32 0.01095 0.00937 0.00308 0.40159 59 A33 -0.00459 0.04189 -0.00172 0.43521 60 A34 -0.00738 -0.00242 -0.02790 0.66415 61 A35 0.01203 -0.03113 0.00447 0.69028 62 A36 -0.01408 0.01637 -0.00189 0.87599 63 A37 -0.09933 -0.10825 -0.01982 1.10849 64 A38 0.08881 0.02337 0.000001000.00000 65 A39 0.02089 -0.02117 0.000001000.00000 66 A40 0.01015 0.02300 0.000001000.00000 67 A41 0.02838 -0.01928 0.000001000.00000 68 A42 0.05330 0.02349 0.000001000.00000 69 A43 -0.19910 -0.02779 0.000001000.00000 70 A44 -0.03658 0.00919 0.000001000.00000 71 A45 0.04950 0.00919 0.000001000.00000 72 A46 -0.01089 -0.00719 0.000001000.00000 73 A47 0.00241 -0.01088 0.000001000.00000 74 A48 0.01221 0.00214 0.000001000.00000 75 A49 -0.01481 0.00633 0.000001000.00000 76 A50 0.00914 0.00568 0.000001000.00000 77 A51 -0.02290 -0.05192 0.000001000.00000 78 D1 0.05830 0.05871 0.000001000.00000 79 D2 0.01192 0.08465 0.000001000.00000 80 D3 -0.00501 0.10064 0.000001000.00000 81 D4 0.06691 0.08103 0.000001000.00000 82 D5 0.02053 0.10697 0.000001000.00000 83 D6 0.00360 0.12296 0.000001000.00000 84 D7 0.01614 0.04866 0.000001000.00000 85 D8 -0.03024 0.07460 0.000001000.00000 86 D9 -0.04717 0.09059 0.000001000.00000 87 D10 -0.01326 -0.04093 0.000001000.00000 88 D11 0.04709 -0.03164 0.000001000.00000 89 D12 -0.06538 -0.00953 0.000001000.00000 90 D13 -0.02703 -0.04695 0.000001000.00000 91 D14 0.03332 -0.03766 0.000001000.00000 92 D15 -0.07915 -0.01556 0.000001000.00000 93 D16 0.01990 -0.00112 0.000001000.00000 94 D17 0.08025 0.00817 0.000001000.00000 95 D18 -0.03222 0.03027 0.000001000.00000 96 D19 -0.02721 -0.01674 0.000001000.00000 97 D20 -0.04930 -0.15105 0.000001000.00000 98 D21 0.02258 -0.01121 0.000001000.00000 99 D22 0.00048 -0.14552 0.000001000.00000 100 D23 0.05669 0.02092 0.000001000.00000 101 D24 0.03460 -0.11339 0.000001000.00000 102 D25 -0.00051 0.02344 0.000001000.00000 103 D26 0.03158 0.02610 0.000001000.00000 104 D27 -0.03717 0.03522 0.000001000.00000 105 D28 -0.00509 0.03788 0.000001000.00000 106 D29 0.02123 0.05067 0.000001000.00000 107 D30 0.05332 0.05334 0.000001000.00000 108 D31 -0.06621 -0.13553 0.000001000.00000 109 D32 0.04111 -0.15625 0.000001000.00000 110 D33 -0.18220 -0.18756 0.000001000.00000 111 D34 -0.07998 -0.11717 0.000001000.00000 112 D35 0.02734 -0.13788 0.000001000.00000 113 D36 -0.19596 -0.16920 0.000001000.00000 114 D37 -0.02254 -0.10840 0.000001000.00000 115 D38 0.08478 -0.12911 0.000001000.00000 116 D39 -0.13853 -0.16043 0.000001000.00000 117 D40 -0.00297 0.03370 0.000001000.00000 118 D41 -0.01489 0.02725 0.000001000.00000 119 D42 0.01926 0.03072 0.000001000.00000 120 D43 -0.00110 0.04444 0.000001000.00000 121 D44 -0.01302 0.03798 0.000001000.00000 122 D45 0.02112 0.04145 0.000001000.00000 123 D46 0.01571 0.03626 0.000001000.00000 124 D47 0.00379 0.02980 0.000001000.00000 125 D48 0.03794 0.03327 0.000001000.00000 126 D49 0.11185 0.04139 0.000001000.00000 127 D50 0.10662 0.06343 0.000001000.00000 128 D51 0.00468 0.05191 0.000001000.00000 129 D52 -0.00055 0.07396 0.000001000.00000 130 D53 0.08475 0.04323 0.000001000.00000 131 D54 0.07953 0.06527 0.000001000.00000 132 D55 -0.14709 -0.12288 0.000001000.00000 133 D56 -0.14732 -0.14239 0.000001000.00000 134 D57 -0.16108 -0.08979 0.000001000.00000 135 D58 -0.11679 -0.12428 0.000001000.00000 136 D59 -0.11702 -0.14379 0.000001000.00000 137 D60 -0.13078 -0.09118 0.000001000.00000 138 D61 -0.03866 -0.13717 0.000001000.00000 139 D62 -0.03889 -0.15668 0.000001000.00000 140 D63 -0.05265 -0.10408 0.000001000.00000 141 D64 0.02980 -0.04124 0.000001000.00000 142 D65 0.03654 0.03640 0.000001000.00000 143 D66 -0.11427 -0.04802 0.000001000.00000 144 D67 -0.10752 0.02962 0.000001000.00000 145 D68 -0.06960 -0.02264 0.000001000.00000 146 D69 -0.06285 0.05500 0.000001000.00000 147 D70 -0.02249 -0.03066 0.000001000.00000 148 D71 -0.01557 -0.05232 0.000001000.00000 149 D72 0.00428 -0.02826 0.000001000.00000 150 D73 0.01120 -0.04992 0.000001000.00000 151 D74 -0.07542 -0.02732 0.000001000.00000 152 D75 -0.07064 -0.06386 0.000001000.00000 153 D76 -0.06691 -0.09250 0.000001000.00000 154 D77 0.07442 0.11171 0.000001000.00000 155 D78 -0.03042 0.13350 0.000001000.00000 156 D79 0.17205 0.16719 0.000001000.00000 157 D80 0.06588 0.14555 0.000001000.00000 158 D81 -0.03896 0.16733 0.000001000.00000 159 D82 0.16352 0.20102 0.000001000.00000 160 D83 0.07690 0.15351 0.000001000.00000 161 D84 -0.02794 0.17529 0.000001000.00000 162 D85 0.17454 0.20899 0.000001000.00000 163 D86 0.17058 0.13573 0.000001000.00000 164 D87 0.00032 -0.01518 0.000001000.00000 165 D88 0.02227 0.08982 0.000001000.00000 166 D89 0.06396 0.13800 0.000001000.00000 167 D90 0.04172 -0.00333 0.000001000.00000 168 D91 -0.01707 0.03324 0.000001000.00000 169 D92 -0.02188 -0.02936 0.000001000.00000 RFO step: Lambda0=1.174606594D-02 Lambda=-7.08900208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03629219 RMS(Int)= 0.00096890 Iteration 2 RMS(Cart)= 0.00088964 RMS(Int)= 0.00034907 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00034907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37374 0.00071 0.00000 0.19941 0.19963 4.57337 R2 2.67348 0.00433 0.00000 -0.00978 -0.00948 2.66400 R3 2.05947 -0.00087 0.00000 -0.00363 -0.00363 2.05584 R4 2.81227 -0.00828 0.00000 0.01181 0.01179 2.82406 R5 2.64636 -0.00362 0.00000 -0.02766 -0.02740 2.61896 R6 2.07027 0.00027 0.00000 -0.00491 -0.00491 2.06536 R7 2.85586 -0.00633 0.00000 -0.00292 -0.00252 2.85334 R8 3.83319 0.00403 0.00000 0.13631 0.13633 3.96953 R9 2.68210 -0.00749 0.00000 -0.02900 -0.02955 2.65255 R10 2.08777 -0.00148 0.00000 -0.00213 -0.00213 2.08564 R11 2.85342 -0.00543 0.00000 0.00193 0.00195 2.85537 R12 2.07044 0.00029 0.00000 -0.00117 -0.00117 2.06927 R13 2.83302 -0.00289 0.00000 0.00978 0.00974 2.84275 R14 2.07455 -0.00006 0.00000 0.00145 0.00145 2.07600 R15 2.63590 0.00171 0.00000 0.04046 0.04008 2.67598 R16 2.07822 -0.00061 0.00000 0.00200 0.00200 2.08022 R17 2.11658 -0.00145 0.00000 -0.00240 -0.00240 2.11418 R18 2.13209 -0.00416 0.00000 0.00084 0.00084 2.13293 R19 2.88980 -0.01172 0.00000 -0.00742 -0.00744 2.88236 R20 5.33997 0.00405 0.00000 -0.11316 -0.11324 5.22673 R21 2.11411 -0.00026 0.00000 -0.00136 -0.00136 2.11275 R22 2.10194 0.00642 0.00000 0.00881 0.00881 2.11075 R23 2.68975 -0.00561 0.00000 0.01582 0.01578 2.70553 R24 2.32758 -0.02539 0.00000 0.00725 0.00718 2.33476 R25 2.65168 0.00087 0.00000 0.00850 0.00837 2.66005 R26 2.30619 -0.00091 0.00000 0.00083 0.00083 2.30702 A1 1.91792 -0.00288 0.00000 0.01077 0.01039 1.92831 A2 1.39535 0.00176 0.00000 -0.03802 -0.03778 1.35757 A3 1.75642 0.00258 0.00000 -0.03532 -0.03465 1.72178 A4 2.20883 0.00011 0.00000 0.00342 0.00304 2.21187 A5 1.86454 0.00074 0.00000 0.00634 0.00608 1.87062 A6 2.15066 -0.00151 0.00000 0.01435 0.01248 2.16314 A7 1.49239 0.00180 0.00000 -0.04020 -0.04010 1.45229 A8 1.61937 -0.00010 0.00000 -0.01020 -0.00974 1.60963 A9 1.93161 -0.00327 0.00000 0.00110 0.00053 1.93214 A10 2.18246 0.00034 0.00000 0.01132 0.01021 2.19268 A11 1.97529 -0.00185 0.00000 -0.00269 -0.00295 1.97234 A12 2.06851 0.00198 0.00000 0.00962 0.00952 2.07803 A13 1.61751 -0.00018 0.00000 -0.00923 -0.00940 1.60811 A14 1.77451 0.00099 0.00000 -0.01908 -0.01896 1.75555 A15 1.74340 0.00020 0.00000 -0.00153 -0.00131 1.74209 A16 2.06586 -0.00019 0.00000 0.00443 0.00431 2.07018 A17 2.09954 -0.00001 0.00000 -0.00129 -0.00157 2.09797 A18 2.01740 -0.00027 0.00000 0.01061 0.01048 2.02788 A19 1.79760 0.00091 0.00000 -0.02484 -0.02469 1.77291 A20 2.19379 0.00030 0.00000 0.01276 0.01227 2.20606 A21 1.86041 -0.00173 0.00000 0.00285 0.00297 1.86338 A22 1.66466 -0.00063 0.00000 -0.01196 -0.01167 1.65299 A23 1.80239 0.00167 0.00000 0.00785 0.00766 1.81005 A24 2.06249 0.00041 0.00000 0.00288 0.00264 2.06512 A25 2.13755 -0.00022 0.00000 0.00326 0.00317 2.14072 A26 2.01854 -0.00090 0.00000 -0.00253 -0.00231 2.01623 A27 2.11612 0.00127 0.00000 -0.00069 -0.00084 2.11529 A28 2.06388 0.00137 0.00000 0.01020 0.00954 2.07342 A29 2.09362 -0.00103 0.00000 -0.00204 -0.00178 2.09185 A30 2.10237 -0.00001 0.00000 -0.01087 -0.01057 2.09180 A31 1.94428 0.00049 0.00000 0.01604 0.01590 1.96018 A32 1.96473 -0.00288 0.00000 -0.01451 -0.01373 1.95100 A33 1.92234 -0.00057 0.00000 -0.00864 -0.00932 1.91303 A34 1.85708 0.00060 0.00000 0.00068 0.00045 1.85754 A35 1.95647 0.00081 0.00000 0.00682 0.00740 1.96387 A36 1.81474 0.00160 0.00000 -0.00155 -0.00204 1.81269 A37 2.39516 -0.00349 0.00000 0.05840 0.05855 2.45370 A38 1.83197 0.00714 0.00000 0.00250 0.00167 1.83364 A39 1.96002 -0.00142 0.00000 0.00661 0.00688 1.96690 A40 1.88350 -0.00101 0.00000 -0.01481 -0.01471 1.86878 A41 1.98240 -0.00301 0.00000 0.00639 0.00662 1.98902 A42 1.98638 -0.00646 0.00000 -0.01355 -0.01347 1.97291 A43 1.82070 0.00440 0.00000 0.01146 0.01141 1.83211 A44 1.90192 0.00107 0.00000 -0.00868 -0.00856 1.89337 A45 2.36453 0.00025 0.00000 0.00145 0.00057 2.36510 A46 2.01207 -0.00124 0.00000 0.00278 0.00247 2.01454 A47 1.90715 -0.00153 0.00000 -0.00365 -0.00376 1.90339 A48 2.33798 0.00095 0.00000 0.00280 0.00261 2.34058 A49 2.03742 0.00057 0.00000 0.00198 0.00178 2.03920 A50 1.87957 0.00143 0.00000 0.00212 0.00221 1.88178 A51 0.84955 0.00217 0.00000 0.03182 0.03328 0.88283 D1 -0.99204 0.00123 0.00000 -0.03222 -0.03257 -1.02461 D2 3.11035 0.00087 0.00000 -0.04403 -0.04437 3.06598 D3 0.98187 -0.00032 0.00000 -0.05017 -0.05046 0.93142 D4 1.19642 0.00180 0.00000 -0.04024 -0.04089 1.15553 D5 -0.98437 0.00144 0.00000 -0.05205 -0.05269 -1.03706 D6 -3.11284 0.00025 0.00000 -0.05819 -0.05878 3.11156 D7 -2.95395 0.00022 0.00000 -0.02656 -0.02666 -2.98061 D8 1.14844 -0.00014 0.00000 -0.03837 -0.03846 1.10998 D9 -0.98004 -0.00134 0.00000 -0.04451 -0.04455 -1.02458 D10 -0.13752 -0.00055 0.00000 0.02528 0.02476 -0.11277 D11 1.72148 -0.00050 0.00000 -0.00494 -0.00542 1.71606 D12 -2.02832 -0.00215 0.00000 0.02539 0.02497 -2.00335 D13 -1.74550 -0.00071 0.00000 0.06541 0.06504 -1.68046 D14 0.11350 -0.00066 0.00000 0.03519 0.03486 0.14836 D15 2.64689 -0.00231 0.00000 0.06552 0.06525 2.71214 D16 1.75319 0.00151 0.00000 -0.00757 -0.00767 1.74552 D17 -2.67099 0.00156 0.00000 -0.03779 -0.03785 -2.70884 D18 -0.13761 -0.00009 0.00000 -0.00746 -0.00746 -0.14507 D19 2.13685 -0.00142 0.00000 0.00421 0.00400 2.14085 D20 -0.89194 -0.00237 0.00000 0.05792 0.05751 -0.83442 D21 0.13433 0.00041 0.00000 0.00498 0.00499 0.13933 D22 -2.89445 -0.00053 0.00000 0.05869 0.05851 -2.83594 D23 -2.66496 0.00215 0.00000 -0.06228 -0.06284 -2.72780 D24 0.58944 0.00121 0.00000 -0.00857 -0.00932 0.58012 D25 -1.76664 -0.00011 0.00000 0.00655 0.00646 -1.76018 D26 1.21797 0.00102 0.00000 0.00675 0.00652 1.22448 D27 -0.19146 0.00100 0.00000 -0.03497 -0.03517 -0.22663 D28 2.79315 0.00214 0.00000 -0.03477 -0.03511 2.75804 D29 2.58650 0.00282 0.00000 0.02276 0.02278 2.60928 D30 -0.71208 0.00396 0.00000 0.02296 0.02284 -0.68924 D31 -0.43986 -0.00349 0.00000 0.05686 0.05685 -0.38301 D32 1.72198 -0.00325 0.00000 0.07037 0.07038 1.79236 D33 -2.56408 0.00070 0.00000 0.07896 0.07903 -2.48505 D34 1.20147 -0.00364 0.00000 0.00954 0.00950 1.21096 D35 -2.91988 -0.00340 0.00000 0.02306 0.02302 -2.89686 D36 -0.92276 0.00055 0.00000 0.03164 0.03167 -0.89108 D37 -2.27791 -0.00225 0.00000 0.06378 0.06365 -2.21425 D38 -0.11607 -0.00201 0.00000 0.07729 0.07718 -0.03889 D39 1.88105 0.00193 0.00000 0.08588 0.08583 1.96689 D40 1.17446 0.00051 0.00000 -0.01834 -0.01851 1.15595 D41 -1.06913 0.00015 0.00000 -0.02002 -0.02040 -1.08953 D42 3.10876 -0.00049 0.00000 -0.02107 -0.02120 3.08756 D43 -3.01973 0.00044 0.00000 -0.01947 -0.01945 -3.03919 D44 1.01986 0.00008 0.00000 -0.02114 -0.02134 0.99852 D45 -1.08544 -0.00056 0.00000 -0.02219 -0.02214 -1.10758 D46 -0.94408 0.00052 0.00000 -0.01462 -0.01455 -0.95863 D47 3.09552 0.00016 0.00000 -0.01629 -0.01644 3.07908 D48 0.99022 -0.00047 0.00000 -0.01734 -0.01724 0.97298 D49 -1.27728 0.00001 0.00000 -0.03736 -0.03739 -1.31467 D50 1.63511 0.00163 0.00000 -0.05191 -0.05202 1.58309 D51 -3.10633 -0.00100 0.00000 -0.01094 -0.01097 -3.11730 D52 -0.19395 0.00062 0.00000 -0.02550 -0.02560 -0.21955 D53 0.52194 0.00014 0.00000 -0.04502 -0.04491 0.47703 D54 -2.84886 0.00176 0.00000 -0.05958 -0.05954 -2.90840 D55 -2.35117 -0.00270 0.00000 0.06945 0.06926 -2.28190 D56 -0.26673 -0.00356 0.00000 0.07159 0.07140 -0.19533 D57 1.74973 -0.00368 0.00000 0.05539 0.05502 1.80476 D58 2.20383 -0.00262 0.00000 0.08172 0.08164 2.28547 D59 -1.99492 -0.00348 0.00000 0.08386 0.08379 -1.91114 D60 0.02154 -0.00359 0.00000 0.06766 0.06740 0.08894 D61 -0.46394 -0.00153 0.00000 0.05007 0.05003 -0.41391 D62 1.62049 -0.00239 0.00000 0.05221 0.05217 1.67267 D63 -2.64623 -0.00251 0.00000 0.03602 0.03579 -2.61044 D64 0.09873 -0.00045 0.00000 0.00667 0.00662 0.10535 D65 -3.00201 0.00006 0.00000 -0.02939 -0.02929 -3.03130 D66 -1.78867 -0.00150 0.00000 0.02993 0.02975 -1.75892 D67 1.39377 -0.00099 0.00000 -0.00614 -0.00616 1.38762 D68 2.68595 -0.00192 0.00000 0.03836 0.03805 2.72400 D69 -0.41479 -0.00140 0.00000 0.00230 0.00214 -0.41265 D70 -0.16444 0.00098 0.00000 -0.00344 -0.00346 -0.16790 D71 -3.07563 -0.00050 0.00000 0.00997 0.00998 -3.06566 D72 2.82226 0.00196 0.00000 -0.00286 -0.00300 2.81926 D73 -0.08894 0.00047 0.00000 0.01055 0.01043 -0.07851 D74 1.57311 -0.00153 0.00000 0.02624 0.02663 1.59975 D75 -2.57565 -0.00227 0.00000 0.03777 0.03828 -2.53738 D76 -0.50719 -0.00034 0.00000 0.04506 0.04590 -0.46129 D77 -0.79304 0.00249 0.00000 -0.05190 -0.05206 -0.84511 D78 -2.94055 0.00111 0.00000 -0.06572 -0.06591 -3.00646 D79 1.26252 0.00236 0.00000 -0.07557 -0.07585 1.18667 D80 -2.96834 0.00169 0.00000 -0.07126 -0.07118 -3.03952 D81 1.16734 0.00032 0.00000 -0.08508 -0.08503 1.08231 D82 -0.91278 0.00157 0.00000 -0.09493 -0.09496 -1.00775 D83 1.31596 -0.00028 0.00000 -0.07431 -0.07397 1.24199 D84 -0.83154 -0.00165 0.00000 -0.08814 -0.08781 -0.91936 D85 -2.91167 -0.00040 0.00000 -0.09798 -0.09775 -3.00942 D86 -1.57680 0.00163 0.00000 -0.09051 -0.09015 -1.66696 D87 -0.07197 -0.00064 0.00000 -0.00033 -0.00038 -0.07234 D88 2.98222 0.00016 0.00000 -0.04186 -0.04179 2.94043 D89 1.71845 0.00040 0.00000 -0.06832 -0.06855 1.64990 D90 -1.30514 -0.00070 0.00000 -0.01161 -0.01181 -1.31695 D91 -0.01447 0.00038 0.00000 -0.00320 -0.00312 -0.01759 D92 3.09420 -0.00002 0.00000 0.02592 0.02583 3.12003 Item Value Threshold Converged? Maximum Force 0.025386 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.126118 0.001800 NO RMS Displacement 0.036503 0.001200 NO Predicted change in Energy= 2.217290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294010 -0.604658 0.527294 2 6 0 0.596769 0.129364 2.654430 3 6 0 1.112518 1.763550 0.571214 4 6 0 0.135062 0.249896 -0.508545 5 1 0 0.212660 -1.498289 0.885408 6 1 0 0.971687 0.072738 -1.192444 7 6 0 1.815601 -0.052108 2.020225 8 1 0 2.441361 -0.940478 2.181720 9 6 0 2.117269 0.881881 0.999488 10 1 0 3.033139 0.762297 0.400608 11 1 0 1.344041 2.474507 -0.240595 12 1 0 0.042280 -0.638463 3.199869 13 6 0 0.001988 2.165948 1.513504 14 1 0 -0.153935 3.273536 1.537786 15 1 0 -0.986643 1.710876 1.214370 16 6 0 0.268675 1.583022 2.897539 17 1 0 -0.574968 1.720136 3.618256 18 1 0 1.155198 2.039582 3.400760 19 6 0 -1.737897 -0.308677 0.774080 20 6 0 -1.093664 0.931694 -1.045540 21 8 0 -2.198146 0.586546 -0.244020 22 8 0 -2.538902 -0.528670 1.688662 23 8 0 -1.308088 1.678017 -1.987577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420121 0.000000 3 C 2.754753 2.697471 0.000000 4 C 1.409726 3.198767 2.100583 0.000000 5 H 1.087905 2.434385 3.398244 2.237248 0.000000 6 H 2.240168 3.865516 2.447279 1.095010 2.713249 7 C 2.642842 1.385893 2.427050 3.051244 2.438989 8 H 3.214367 2.184155 3.416331 3.738118 2.637932 9 C 2.871764 2.370028 1.403668 2.569574 3.050534 10 H 3.599241 3.378790 2.172649 3.080254 3.646969 11 H 3.571292 3.799906 1.103674 2.546041 4.281474 12 H 2.693862 1.092941 3.718186 3.814462 2.474885 13 C 2.955754 2.408973 1.510996 2.788843 3.723643 14 H 4.010126 3.419981 2.195045 3.662429 4.830146 15 H 2.512671 2.661231 2.196111 2.522126 3.441698 16 C 3.274236 1.509924 2.481219 3.660120 3.680528 17 H 3.877841 2.198291 3.483383 4.438043 4.295006 18 H 4.165216 2.125509 2.843299 4.418860 4.442062 19 C 1.494428 3.029564 3.529893 2.337756 2.287409 20 C 2.339579 4.146212 2.858867 1.504321 3.367471 21 O 2.374789 4.052354 3.606999 2.372164 3.381438 22 O 2.528654 3.346364 4.453744 3.547388 3.025966 23 O 3.544508 5.251194 3.523360 2.511921 4.544847 6 7 8 9 10 6 H 0.000000 7 C 3.324006 0.000000 8 H 3.817267 1.098570 0.000000 9 C 2.602237 1.416065 2.196291 0.000000 10 H 2.694975 2.183761 2.534167 1.100808 0.000000 11 H 2.610204 3.423077 4.328261 2.161515 2.489148 12 H 4.545549 2.209081 2.623629 3.385070 4.329345 13 C 3.555841 2.909592 4.005862 2.527341 3.520888 14 H 4.355031 3.895090 4.990804 3.341878 4.213898 15 H 3.508748 3.407358 4.440344 3.219888 4.209592 16 C 4.416237 2.415845 3.406025 2.740710 3.814514 17 H 5.314970 3.377776 4.270918 3.848214 4.928403 18 H 4.999969 2.591752 3.467136 2.834072 3.762850 19 C 3.369650 3.774394 4.454976 4.041106 4.904003 20 C 2.241666 4.339424 5.139711 3.807192 4.376134 21 O 3.348335 4.652402 5.453534 4.500704 5.273782 22 O 4.581125 4.393034 5.021525 4.913710 5.862877 23 O 2.899402 5.367796 6.188531 4.614050 5.038673 11 12 13 14 15 11 H 0.000000 12 H 4.818917 0.000000 13 C 2.230062 3.272640 0.000000 14 H 2.458662 4.254969 1.118773 0.000000 15 H 2.851692 3.243499 1.128700 1.799974 0.000000 16 C 3.434973 2.253365 1.525280 2.210287 2.103623 17 H 4.375203 2.473668 2.227466 2.630337 2.438899 18 H 3.672096 2.907038 2.215310 2.589815 3.078284 19 C 4.274812 3.026919 3.114115 3.990543 2.199280 20 C 2.995099 4.666825 3.045085 3.611217 2.392858 21 O 4.013913 4.287251 3.228620 3.817532 2.204259 22 O 5.274311 2.993042 3.707799 4.490836 2.765869 23 O 3.274161 5.839449 3.769873 4.038061 3.218210 16 17 18 19 20 16 C 0.000000 17 H 1.118020 0.000000 18 H 1.116961 1.772801 0.000000 19 C 3.480507 3.682094 4.558921 0.000000 20 C 4.222330 4.758327 5.104350 2.294466 0.000000 21 O 4.116742 4.340151 5.161458 1.431706 1.407637 22 O 3.715255 3.554926 4.813895 1.235503 3.420122 23 O 5.134157 5.653725 5.935713 3.429058 1.220823 21 22 23 21 O 0.000000 22 O 2.257229 0.000000 23 O 2.241318 4.460841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237095 0.459386 -1.196229 2 6 0 -1.891247 0.964566 -0.160885 3 6 0 -0.871461 -1.459233 0.440434 4 6 0 0.617992 -0.869114 -0.918145 5 1 0 -0.354529 0.803125 -2.042019 6 1 0 0.486790 -1.734072 -1.576690 7 6 0 -2.333599 -0.095880 -0.935790 8 1 0 -2.876313 0.046057 -1.880339 9 6 0 -1.872720 -1.374919 -0.539696 10 1 0 -2.121325 -2.259057 -1.146552 11 1 0 -0.498038 -2.456606 0.730087 12 1 0 -1.845771 2.009482 -0.478063 13 6 0 -0.725199 -0.366477 1.473682 14 1 0 -0.656389 -0.772138 2.514046 15 1 0 0.208653 0.245198 1.307134 16 6 0 -1.856881 0.643631 1.314137 17 1 0 -1.744945 1.555356 1.951471 18 1 0 -2.857261 0.225262 1.582111 19 6 0 1.106455 1.350141 -0.369136 20 6 0 1.861412 -0.796449 -0.074577 21 8 0 2.118761 0.548916 0.249779 22 8 0 1.062884 2.528304 0.000325 23 8 0 2.646861 -1.626784 0.354402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606442 0.8142265 0.6502567 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4545500861 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.000768 0.006493 -0.013037 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) = -0.228365552728E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 -0.013930259 0.008623136 -0.014218527 2 6 0.016976349 0.007852581 0.012116289 3 6 0.015677458 0.009487708 0.017483552 4 6 -0.018356568 -0.023696744 -0.000135652 5 1 -0.003574355 -0.000922542 0.000349999 6 1 0.001268894 0.001721503 0.002661500 7 6 -0.009446500 -0.000198609 -0.002811637 8 1 -0.001438481 -0.000282951 -0.002783880 9 6 -0.008017380 0.008409473 -0.005731479 10 1 0.000327973 0.001601340 0.002398627 11 1 -0.004023417 -0.002820384 -0.001532017 12 1 0.001890291 -0.001524471 0.002646075 13 6 0.004681926 -0.002349979 0.007019105 14 1 0.005624910 -0.000726346 0.000570859 15 1 0.002400716 0.010929659 -0.002403215 16 6 -0.008587138 -0.011586084 -0.010078264 17 1 -0.004315016 -0.001090689 -0.005821151 18 1 0.003323753 0.005025012 -0.001326536 19 6 -0.008973997 0.003955527 0.015761924 20 6 0.002236167 0.000702110 0.006755141 21 8 0.005649083 -0.011154645 0.005400817 22 8 0.020119320 0.000856436 -0.029304973 23 8 0.000486274 -0.002811039 0.002983442 ------------------------------------------------------------------- Cartesian Forces: Max 0.029304973 RMS 0.008813257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034172213 RMS 0.004413745 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06827 -0.00155 0.00117 0.01055 0.01067 Eigenvalues --- 0.01232 0.01677 0.02010 0.02063 0.02354 Eigenvalues --- 0.02800 0.02938 0.03182 0.03333 0.03616 Eigenvalues --- 0.04287 0.04655 0.04946 0.05704 0.06308 Eigenvalues --- 0.06851 0.07015 0.07253 0.07744 0.08125 Eigenvalues --- 0.08448 0.09255 0.09990 0.10618 0.10946 Eigenvalues --- 0.11347 0.12600 0.13878 0.15317 0.15596 Eigenvalues --- 0.15825 0.16627 0.18255 0.20114 0.22435 Eigenvalues --- 0.23613 0.24999 0.26551 0.30900 0.31651 Eigenvalues --- 0.33794 0.34123 0.34219 0.34238 0.34329 Eigenvalues --- 0.34380 0.34438 0.35117 0.35769 0.35811 Eigenvalues --- 0.36357 0.38251 0.40185 0.44493 0.68880 Eigenvalues --- 0.69352 0.87683 1.101091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 R2 D30 D24 1 0.55801 0.51429 -0.16715 0.15816 -0.14373 D15 D29 D36 R9 D34 1 0.14055 0.13942 -0.13736 -0.13293 -0.13061 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.6692 Tangent TS vect // Eig F Eigenval 1 R1 -0.08208 -0.04789 0.01317 0.00117 2 R2 -0.07294 0.04093 -0.00233 -0.00155 3 R3 0.00707 0.00056 0.02455 -0.06827 4 R4 -0.01167 -0.02988 0.00151 0.01055 5 R5 0.06280 -0.00675 0.00046 0.01067 6 R6 0.00705 0.00307 0.00028 0.01232 7 R7 0.00062 -0.02562 -0.00122 0.01677 8 R8 -0.07033 -0.00154 0.00289 0.02010 9 R9 0.01518 -0.02119 -0.00010 0.02063 10 R10 0.00770 -0.00295 -0.00049 0.02354 11 R11 -0.00150 -0.02505 -0.00030 0.02800 12 R12 0.00751 0.00270 -0.00055 0.02938 13 R13 -0.00262 -0.00383 0.00064 0.03182 14 R14 0.00445 0.00172 -0.00135 0.03333 15 R15 -0.03935 -0.00472 -0.00006 0.03616 16 R16 0.00459 -0.00246 0.00030 0.04287 17 R17 0.00875 0.00270 -0.00160 0.04655 18 R18 0.00807 -0.00879 0.00071 0.04946 19 R19 -0.01097 0.00342 -0.00021 0.05704 20 R20 0.58764 0.40960 -0.00029 0.06308 21 R21 0.00871 0.00572 -0.00022 0.06851 22 R22 0.00881 -0.00578 0.00004 0.07015 23 R23 -0.01093 -0.01432 -0.00041 0.07253 24 R24 -0.01179 -0.03590 -0.00005 0.07744 25 R25 -0.01199 0.00148 0.00005 0.08125 26 R26 -0.00681 -0.00038 -0.00034 0.08448 27 A1 -0.07723 -0.02941 -0.00128 0.09255 28 A2 0.05261 0.02686 -0.00017 0.09990 29 A3 0.03464 0.05662 -0.00073 0.10618 30 A4 -0.00650 0.01639 0.00057 0.10946 31 A5 0.04902 -0.00125 0.00092 0.11347 32 A6 -0.05103 -0.03270 -0.00468 0.12600 33 A7 0.01582 0.01244 -0.00376 0.13878 34 A8 -0.04353 0.00122 0.00285 0.15317 35 A9 -0.02361 -0.03564 0.00278 0.15596 36 A10 0.04712 -0.03244 0.00109 0.15825 37 A11 -0.06805 0.04104 -0.00529 0.16627 38 A12 0.03875 -0.00415 0.00350 0.18255 39 A13 -0.01853 0.00612 -0.00070 0.20114 40 A14 0.10756 0.00407 -0.00217 0.22435 41 A15 -0.01632 -0.00296 -0.00972 0.23613 42 A16 -0.00989 0.00646 0.00006 0.24999 43 A17 -0.01210 -0.00686 -0.00680 0.26551 44 A18 -0.00942 -0.00274 -0.00258 0.30900 45 A19 0.14212 0.03282 0.00419 0.31651 46 A20 -0.01258 -0.00887 0.00445 0.33794 47 A21 -0.02501 -0.00645 -0.00380 0.34123 48 A22 -0.03875 0.01176 -0.00092 0.34219 49 A23 0.00696 -0.00787 0.00054 0.34238 50 A24 -0.02307 -0.00668 -0.00128 0.34329 51 A25 -0.05056 -0.01267 0.00257 0.34380 52 A26 0.05454 0.02550 -0.00227 0.34438 53 A27 0.00059 -0.01140 -0.00120 0.35117 54 A28 -0.00060 -0.00571 -0.00047 0.35769 55 A29 -0.00692 0.00470 0.00003 0.35811 56 A30 0.00562 0.00421 0.00208 0.36357 57 A31 0.00248 -0.00422 -0.01315 0.38251 58 A32 0.00902 -0.03771 0.00320 0.40185 59 A33 -0.00042 0.05144 -0.01337 0.44493 60 A34 -0.00664 0.00102 -0.02902 0.68880 61 A35 0.01048 -0.02694 -0.02621 0.69352 62 A36 -0.01609 0.01448 -0.00658 0.87683 63 A37 -0.09784 -0.11371 -0.01537 1.10109 64 A38 0.09178 0.03653 0.000001000.00000 65 A39 0.01458 -0.01697 0.000001000.00000 66 A40 0.00615 0.01017 0.000001000.00000 67 A41 0.02529 -0.02946 0.000001000.00000 68 A42 0.05168 0.03723 0.000001000.00000 69 A43 -0.18684 -0.03486 0.000001000.00000 70 A44 -0.04020 0.00794 0.000001000.00000 71 A45 0.05468 0.00115 0.000001000.00000 72 A46 -0.01157 -0.00096 0.000001000.00000 73 A47 0.00138 -0.00489 0.000001000.00000 74 A48 0.01368 0.00084 0.000001000.00000 75 A49 -0.01509 0.00414 0.000001000.00000 76 A50 0.00935 0.00889 0.000001000.00000 77 A51 -0.02738 -0.05957 0.000001000.00000 78 D1 0.06386 0.04698 0.000001000.00000 79 D2 0.01180 0.08028 0.000001000.00000 80 D3 -0.00380 0.09445 0.000001000.00000 81 D4 0.07319 0.07275 0.000001000.00000 82 D5 0.02113 0.10605 0.000001000.00000 83 D6 0.00553 0.12022 0.000001000.00000 84 D7 0.01756 0.03134 0.000001000.00000 85 D8 -0.03449 0.06465 0.000001000.00000 86 D9 -0.05010 0.07881 0.000001000.00000 87 D10 -0.01237 -0.02376 0.000001000.00000 88 D11 0.04791 0.01481 0.000001000.00000 89 D12 -0.06681 -0.02577 0.000001000.00000 90 D13 -0.02090 -0.04289 0.000001000.00000 91 D14 0.03938 -0.00433 0.000001000.00000 92 D15 -0.07534 -0.04491 0.000001000.00000 93 D16 0.01768 0.02813 0.000001000.00000 94 D17 0.07796 0.06670 0.000001000.00000 95 D18 -0.03676 0.02612 0.000001000.00000 96 D19 -0.02865 -0.03141 0.000001000.00000 97 D20 -0.04839 -0.09747 0.000001000.00000 98 D21 0.02627 -0.02215 0.000001000.00000 99 D22 0.00653 -0.08820 0.000001000.00000 100 D23 0.05513 0.03663 0.000001000.00000 101 D24 0.03539 -0.02943 0.000001000.00000 102 D25 0.00517 0.02889 0.000001000.00000 103 D26 0.03832 0.03826 0.000001000.00000 104 D27 -0.04422 0.04412 0.000001000.00000 105 D28 -0.01107 0.05348 0.000001000.00000 106 D29 0.02609 0.06151 0.000001000.00000 107 D30 0.05924 0.07087 0.000001000.00000 108 D31 -0.06516 -0.15759 0.000001000.00000 109 D32 0.03906 -0.17941 0.000001000.00000 110 D33 -0.17514 -0.22443 0.000001000.00000 111 D34 -0.08355 -0.14277 0.000001000.00000 112 D35 0.02067 -0.16460 0.000001000.00000 113 D36 -0.19353 -0.20961 0.000001000.00000 114 D37 -0.01504 -0.13281 0.000001000.00000 115 D38 0.08918 -0.15464 0.000001000.00000 116 D39 -0.12502 -0.19965 0.000001000.00000 117 D40 -0.00278 0.01402 0.000001000.00000 118 D41 -0.01506 0.01069 0.000001000.00000 119 D42 0.02054 0.01573 0.000001000.00000 120 D43 -0.00127 0.02271 0.000001000.00000 121 D44 -0.01355 0.01937 0.000001000.00000 122 D45 0.02204 0.02442 0.000001000.00000 123 D46 0.01622 0.02012 0.000001000.00000 124 D47 0.00393 0.01678 0.000001000.00000 125 D48 0.03953 0.02183 0.000001000.00000 126 D49 0.11580 0.05744 0.000001000.00000 127 D50 0.10789 0.07271 0.000001000.00000 128 D51 0.00418 0.04819 0.000001000.00000 129 D52 -0.00374 0.06347 0.000001000.00000 130 D53 0.08347 0.05652 0.000001000.00000 131 D54 0.07555 0.07179 0.000001000.00000 132 D55 -0.14778 -0.10536 0.000001000.00000 133 D56 -0.14829 -0.13331 0.000001000.00000 134 D57 -0.16299 -0.10631 0.000001000.00000 135 D58 -0.11264 -0.10902 0.000001000.00000 136 D59 -0.11315 -0.13697 0.000001000.00000 137 D60 -0.12786 -0.10997 0.000001000.00000 138 D61 -0.03510 -0.10322 0.000001000.00000 139 D62 -0.03561 -0.13117 0.000001000.00000 140 D63 -0.05032 -0.10417 0.000001000.00000 141 D64 0.03315 -0.02257 0.000001000.00000 142 D65 0.03872 -0.04575 0.000001000.00000 143 D66 -0.11726 -0.05339 0.000001000.00000 144 D67 -0.11169 -0.07657 0.000001000.00000 145 D68 -0.06646 -0.06015 0.000001000.00000 146 D69 -0.06089 -0.08332 0.000001000.00000 147 D70 -0.02642 -0.04249 0.000001000.00000 148 D71 -0.01672 -0.05783 0.000001000.00000 149 D72 0.00109 -0.03346 0.000001000.00000 150 D73 0.01080 -0.04881 0.000001000.00000 151 D74 -0.07977 0.04502 0.000001000.00000 152 D75 -0.07562 0.01745 0.000001000.00000 153 D76 -0.07431 -0.00578 0.000001000.00000 154 D77 0.07014 0.13420 0.000001000.00000 155 D78 -0.02960 0.14775 0.000001000.00000 156 D79 0.15980 0.18769 0.000001000.00000 157 D80 0.05948 0.12013 0.000001000.00000 158 D81 -0.04026 0.13368 0.000001000.00000 159 D82 0.14915 0.17362 0.000001000.00000 160 D83 0.07163 0.12313 0.000001000.00000 161 D84 -0.02811 0.13668 0.000001000.00000 162 D85 0.16129 0.17662 0.000001000.00000 163 D86 0.17608 0.03282 0.000001000.00000 164 D87 -0.00052 0.00739 0.000001000.00000 165 D88 0.02264 0.05857 0.000001000.00000 166 D89 0.06442 0.08237 0.000001000.00000 167 D90 0.04507 0.01236 0.000001000.00000 168 D91 -0.01822 0.00715 0.000001000.00000 169 D92 -0.02261 0.02579 0.000001000.00000 RFO step: Lambda0=1.376271119D-02 Lambda=-2.45139210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04343471 RMS(Int)= 0.00179233 Iteration 2 RMS(Cart)= 0.00154015 RMS(Int)= 0.00058784 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00058781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57337 0.00874 0.00000 0.12831 0.12845 4.70182 R2 2.66400 -0.01334 0.00000 -0.10818 -0.10849 2.55551 R3 2.05584 -0.00079 0.00000 -0.00078 -0.00078 2.05506 R4 2.82406 -0.01276 0.00000 -0.01908 -0.01995 2.80412 R5 2.61896 -0.00744 0.00000 -0.02655 -0.02643 2.59253 R6 2.06536 0.00143 0.00000 0.00073 0.00073 2.06609 R7 2.85334 -0.00457 0.00000 0.00958 0.01047 2.86381 R8 3.96953 0.01635 0.00000 0.12652 0.12615 4.09568 R9 2.65255 -0.01311 0.00000 -0.03527 -0.03552 2.61703 R10 2.08564 -0.00153 0.00000 -0.00142 -0.00142 2.08422 R11 2.85537 -0.00894 0.00000 -0.00870 -0.00831 2.84706 R12 2.06927 -0.00097 0.00000 -0.00380 -0.00380 2.06547 R13 2.84275 -0.00807 0.00000 -0.00988 -0.01001 2.83274 R14 2.07600 -0.00100 0.00000 -0.00164 -0.00164 2.07436 R15 2.67598 -0.00014 0.00000 0.03009 0.02982 2.70579 R16 2.08022 -0.00121 0.00000 0.00014 0.00014 2.08037 R17 2.11418 -0.00149 0.00000 -0.00568 -0.00568 2.10850 R18 2.13293 -0.00453 0.00000 0.00011 0.00092 2.13385 R19 2.88236 -0.00961 0.00000 -0.01055 -0.01073 2.87163 R20 5.22673 0.00235 0.00000 -0.14343 -0.14265 5.08408 R21 2.11275 -0.00063 0.00000 -0.00266 -0.00266 2.11009 R22 2.11075 0.00409 0.00000 0.00171 0.00171 2.11246 R23 2.70553 -0.01487 0.00000 -0.02120 -0.02124 2.68429 R24 2.33476 -0.03417 0.00000 -0.02266 -0.02374 2.31102 R25 2.66005 -0.00585 0.00000 -0.01459 -0.01487 2.64517 R26 2.30702 -0.00411 0.00000 -0.00433 -0.00433 2.30269 A1 1.92831 -0.00236 0.00000 0.00849 0.00788 1.93619 A2 1.35757 0.00081 0.00000 0.00678 0.00712 1.36469 A3 1.72178 0.00189 0.00000 -0.01866 -0.01842 1.70336 A4 2.21187 0.00014 0.00000 -0.00792 -0.00782 2.20405 A5 1.87062 0.00154 0.00000 0.01354 0.01363 1.88425 A6 2.16314 -0.00194 0.00000 -0.00577 -0.00596 2.15718 A7 1.45229 -0.00022 0.00000 -0.05201 -0.05218 1.40011 A8 1.60963 -0.00029 0.00000 0.00081 0.00154 1.61117 A9 1.93214 -0.00269 0.00000 0.00380 0.00321 1.93536 A10 2.19268 0.00028 0.00000 0.01249 0.01172 2.20440 A11 1.97234 -0.00059 0.00000 -0.00677 -0.00739 1.96495 A12 2.07803 0.00122 0.00000 0.00897 0.00900 2.08703 A13 1.60811 -0.00214 0.00000 -0.03031 -0.03045 1.57766 A14 1.75555 0.00221 0.00000 0.02516 0.02487 1.78042 A15 1.74209 -0.00188 0.00000 -0.02494 -0.02423 1.71787 A16 2.07018 -0.00028 0.00000 0.00040 0.00061 2.07079 A17 2.09797 0.00245 0.00000 0.00773 0.00668 2.10465 A18 2.02788 -0.00130 0.00000 0.00538 0.00558 2.03346 A19 1.77291 0.00242 0.00000 0.00726 0.00692 1.77983 A20 2.20606 0.00041 0.00000 -0.00074 -0.00072 2.20533 A21 1.86338 -0.00149 0.00000 0.00418 0.00413 1.86751 A22 1.65299 -0.00280 0.00000 -0.01933 -0.01908 1.63391 A23 1.81005 0.00030 0.00000 0.02358 0.02339 1.83344 A24 2.06512 0.00130 0.00000 -0.00790 -0.00785 2.05727 A25 2.14072 0.00066 0.00000 0.01063 0.01073 2.15144 A26 2.01623 -0.00002 0.00000 -0.00069 -0.00097 2.01526 A27 2.11529 -0.00047 0.00000 -0.00654 -0.00662 2.10867 A28 2.07342 0.00096 0.00000 0.00611 0.00557 2.07899 A29 2.09185 0.00022 0.00000 0.00598 0.00608 2.09793 A30 2.09180 -0.00091 0.00000 -0.01331 -0.01290 2.07890 A31 1.96018 0.00069 0.00000 0.02659 0.02631 1.98649 A32 1.95100 -0.00445 0.00000 -0.03030 -0.02796 1.92304 A33 1.91303 -0.00090 0.00000 -0.02356 -0.02491 1.88812 A34 1.85754 0.00092 0.00000 0.00128 0.00067 1.85821 A35 1.96387 0.00034 0.00000 0.01687 0.01816 1.98203 A36 1.81269 0.00352 0.00000 0.00744 0.00543 1.81812 A37 2.45370 -0.00398 0.00000 0.06276 0.06253 2.51623 A38 1.83364 0.00497 0.00000 -0.00013 -0.00151 1.83213 A39 1.96690 -0.00130 0.00000 0.01934 0.02021 1.98712 A40 1.86878 0.00065 0.00000 -0.02284 -0.02312 1.84566 A41 1.98902 -0.00155 0.00000 0.00878 0.00876 1.99777 A42 1.97291 -0.00634 0.00000 -0.01236 -0.01204 1.96087 A43 1.83211 0.00335 0.00000 0.00524 0.00525 1.83737 A44 1.89337 0.00218 0.00000 0.00029 0.00045 1.89382 A45 2.36510 0.00139 0.00000 -0.00245 -0.00389 2.36121 A46 2.01454 -0.00327 0.00000 -0.00572 -0.00593 2.00861 A47 1.90339 -0.00038 0.00000 0.00064 0.00039 1.90378 A48 2.34058 0.00038 0.00000 0.00102 0.00101 2.34160 A49 2.03920 -0.00001 0.00000 -0.00156 -0.00156 2.03764 A50 1.88178 -0.00176 0.00000 -0.02197 -0.02211 1.85967 A51 0.88283 0.00327 0.00000 0.03505 0.03790 0.92073 D1 -1.02461 0.00147 0.00000 -0.03386 -0.03409 -1.05870 D2 3.06598 0.00114 0.00000 -0.04831 -0.04870 3.01728 D3 0.93142 0.00069 0.00000 -0.05970 -0.06033 0.87108 D4 1.15553 0.00188 0.00000 -0.04028 -0.04019 1.11534 D5 -1.03706 0.00155 0.00000 -0.05473 -0.05480 -1.09186 D6 3.11156 0.00110 0.00000 -0.06612 -0.06644 3.04512 D7 -2.98061 -0.00037 0.00000 -0.04294 -0.04309 -3.02370 D8 1.10998 -0.00070 0.00000 -0.05738 -0.05770 1.05228 D9 -1.02458 -0.00115 0.00000 -0.06878 -0.06934 -1.09392 D10 -0.11277 -0.00022 0.00000 0.02066 0.02050 -0.09227 D11 1.71606 -0.00174 0.00000 0.00102 0.00092 1.71699 D12 -2.00335 -0.00101 0.00000 -0.00918 -0.00918 -2.01253 D13 -1.68046 0.00042 0.00000 0.00845 0.00837 -1.67210 D14 0.14836 -0.00109 0.00000 -0.01119 -0.01121 0.13716 D15 2.71214 -0.00036 0.00000 -0.02139 -0.02131 2.69082 D16 1.74552 0.00167 0.00000 0.00936 0.00929 1.75480 D17 -2.70884 0.00015 0.00000 -0.01028 -0.01029 -2.71913 D18 -0.14507 0.00088 0.00000 -0.02048 -0.02039 -0.16546 D19 2.14085 -0.00095 0.00000 0.02533 0.02470 2.16555 D20 -0.83442 -0.00309 0.00000 0.08965 0.08870 -0.74572 D21 0.13933 0.00038 0.00000 0.01952 0.01959 0.15892 D22 -2.83594 -0.00176 0.00000 0.08384 0.08359 -2.75235 D23 -2.72780 0.00118 0.00000 0.02097 0.02099 -2.70681 D24 0.58012 -0.00096 0.00000 0.08529 0.08499 0.66511 D25 -1.76018 0.00138 0.00000 0.00941 0.00923 -1.75095 D26 1.22448 0.00254 0.00000 0.03290 0.03289 1.25737 D27 -0.22663 0.00082 0.00000 -0.02894 -0.02941 -0.25604 D28 2.75804 0.00197 0.00000 -0.00545 -0.00575 2.75228 D29 2.60928 0.00442 0.00000 0.02669 0.02626 2.63554 D30 -0.68924 0.00557 0.00000 0.05017 0.04992 -0.63932 D31 -0.38301 -0.00407 0.00000 0.07294 0.07346 -0.30954 D32 1.79236 -0.00336 0.00000 0.09570 0.09621 1.88857 D33 -2.48505 0.00039 0.00000 0.09854 0.09903 -2.38602 D34 1.21096 -0.00572 0.00000 0.01196 0.01210 1.22306 D35 -2.89686 -0.00501 0.00000 0.03473 0.03484 -2.86201 D36 -0.89108 -0.00127 0.00000 0.03757 0.03767 -0.85341 D37 -2.21425 -0.00254 0.00000 0.06450 0.06440 -2.14986 D38 -0.03889 -0.00183 0.00000 0.08726 0.08714 0.04825 D39 1.96689 0.00192 0.00000 0.09011 0.08997 2.05686 D40 1.15595 0.00094 0.00000 -0.01596 -0.01575 1.14020 D41 -1.08953 0.00077 0.00000 -0.01079 -0.01059 -1.10012 D42 3.08756 0.00025 0.00000 -0.00168 -0.00129 3.08628 D43 -3.03919 0.00048 0.00000 -0.01895 -0.01905 -3.05824 D44 0.99852 0.00031 0.00000 -0.01378 -0.01389 0.98463 D45 -1.10758 -0.00021 0.00000 -0.00467 -0.00459 -1.11216 D46 -0.95863 -0.00081 0.00000 -0.01339 -0.01349 -0.97211 D47 3.07908 -0.00098 0.00000 -0.00821 -0.00833 3.07075 D48 0.97298 -0.00150 0.00000 0.00089 0.00098 0.97396 D49 -1.31467 0.00167 0.00000 0.00741 0.00683 -1.30784 D50 1.58309 0.00278 0.00000 -0.00005 -0.00068 1.58241 D51 -3.11730 0.00039 0.00000 -0.00437 -0.00460 -3.12191 D52 -0.21955 0.00150 0.00000 -0.01183 -0.01211 -0.23165 D53 0.47703 -0.00141 0.00000 -0.03879 -0.03889 0.43814 D54 -2.90840 -0.00030 0.00000 -0.04625 -0.04639 -2.95480 D55 -2.28190 -0.00358 0.00000 0.06229 0.06222 -2.21968 D56 -0.19533 -0.00504 0.00000 0.06117 0.06127 -0.13406 D57 1.80476 -0.00384 0.00000 0.03865 0.03833 1.84308 D58 2.28547 -0.00052 0.00000 0.11152 0.11146 2.39694 D59 -1.91114 -0.00198 0.00000 0.11041 0.11051 -1.80063 D60 0.08894 -0.00079 0.00000 0.08788 0.08757 0.17651 D61 -0.41391 -0.00250 0.00000 0.07917 0.07913 -0.33478 D62 1.67267 -0.00396 0.00000 0.07805 0.07818 1.75085 D63 -2.61044 -0.00276 0.00000 0.05552 0.05524 -2.55520 D64 0.10535 -0.00160 0.00000 0.01631 0.01624 0.12159 D65 -3.03130 0.00075 0.00000 -0.01000 -0.01004 -3.04134 D66 -1.75892 -0.00387 0.00000 -0.00228 -0.00223 -1.76115 D67 1.38762 -0.00152 0.00000 -0.02859 -0.02851 1.35911 D68 2.72400 -0.00119 0.00000 0.00943 0.00946 2.73345 D69 -0.41265 0.00116 0.00000 -0.01688 -0.01682 -0.42948 D70 -0.16790 0.00022 0.00000 -0.02925 -0.02975 -0.19764 D71 -3.06566 -0.00105 0.00000 -0.02455 -0.02501 -3.09066 D72 2.81926 0.00147 0.00000 -0.00447 -0.00504 2.81422 D73 -0.07851 0.00020 0.00000 0.00024 -0.00030 -0.07880 D74 1.59975 -0.00243 0.00000 0.05948 0.06051 1.66025 D75 -2.53738 -0.00369 0.00000 0.07474 0.07637 -2.46101 D76 -0.46129 -0.00123 0.00000 0.09797 0.09996 -0.36134 D77 -0.84511 0.00229 0.00000 -0.07551 -0.07551 -0.92062 D78 -3.00646 0.00133 0.00000 -0.10521 -0.10563 -3.11209 D79 1.18667 0.00284 0.00000 -0.10935 -0.10993 1.07674 D80 -3.03952 0.00183 0.00000 -0.10470 -0.10408 3.13958 D81 1.08231 0.00087 0.00000 -0.13440 -0.13420 0.94811 D82 -1.00775 0.00238 0.00000 -0.13853 -0.13851 -1.14625 D83 1.24199 -0.00142 0.00000 -0.11825 -0.11668 1.12531 D84 -0.91936 -0.00237 0.00000 -0.14795 -0.14680 -1.06616 D85 -3.00942 -0.00086 0.00000 -0.15208 -0.15110 3.12267 D86 -1.66696 0.00044 0.00000 -0.13594 -0.13516 -1.80211 D87 -0.07234 -0.00104 0.00000 -0.00655 -0.00630 -0.07864 D88 2.94043 0.00100 0.00000 -0.05615 -0.05577 2.88467 D89 1.64990 0.00129 0.00000 -0.09654 -0.09695 1.55295 D90 -1.31695 -0.00137 0.00000 -0.02939 -0.03033 -1.34727 D91 -0.01759 0.00158 0.00000 -0.00355 -0.00336 -0.02094 D92 3.12003 -0.00031 0.00000 0.01763 0.01776 3.13779 Item Value Threshold Converged? Maximum Force 0.034172 0.000450 NO RMS Force 0.004414 0.000300 NO Maximum Displacement 0.166925 0.001800 NO RMS Displacement 0.043971 0.001200 NO Predicted change in Energy=-4.013443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287453 -0.595761 0.474778 2 6 0 0.583676 0.142062 2.685518 3 6 0 1.127829 1.795963 0.613318 4 6 0 0.118683 0.239754 -0.507935 5 1 0 0.232883 -1.487002 0.817668 6 1 0 0.963266 0.083014 -1.183775 7 6 0 1.768474 -0.071416 2.027638 8 1 0 2.375029 -0.976961 2.158133 9 6 0 2.094309 0.890602 1.018417 10 1 0 3.007497 0.750448 0.419762 11 1 0 1.381299 2.521319 -0.177912 12 1 0 -0.005506 -0.609316 3.218112 13 6 0 -0.003217 2.173325 1.534280 14 1 0 -0.236864 3.264352 1.537382 15 1 0 -0.951183 1.643843 1.224327 16 6 0 0.301608 1.613456 2.913705 17 1 0 -0.489603 1.808469 3.677100 18 1 0 1.240198 2.038664 3.347149 19 6 0 -1.724997 -0.333762 0.733056 20 6 0 -1.110540 0.894383 -1.062497 21 8 0 -2.212423 0.539767 -0.275448 22 8 0 -2.487335 -0.519194 1.671159 23 8 0 -1.323638 1.646234 -1.997444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.488096 0.000000 3 C 2.782546 2.706567 0.000000 4 C 1.352315 3.228607 2.167342 0.000000 5 H 1.087489 2.503152 3.408892 2.179897 0.000000 6 H 2.185368 3.888316 2.488136 1.092999 2.646542 7 C 2.629287 1.371906 2.428545 3.041014 2.413701 8 H 3.172981 2.176992 3.410436 3.698568 2.577941 9 C 2.859652 2.370981 1.384871 2.580010 3.026253 10 H 3.559776 3.373232 2.159565 3.076796 3.586502 11 H 3.595404 3.807401 1.102921 2.628432 4.286803 12 H 2.757818 1.093325 3.722199 3.823580 2.566962 13 C 2.978452 2.407452 1.506598 2.814995 3.737281 14 H 4.004018 3.426397 2.207361 3.668504 4.828458 15 H 2.453200 2.597349 2.172271 2.473219 3.371880 16 C 3.343053 1.515464 2.451067 3.691631 3.743118 17 H 4.009496 2.216320 3.464535 4.510587 4.422496 18 H 4.186219 2.113262 2.746882 4.399493 4.454579 19 C 1.483874 3.060799 3.562117 2.295241 2.273855 20 C 2.293734 4.181384 2.937941 1.499022 3.318252 21 O 2.357493 4.091902 3.677665 2.361803 3.358901 22 O 2.505328 3.301105 4.421356 3.480773 3.010761 23 O 3.494582 5.275464 3.584437 2.505417 4.490521 6 7 8 9 10 6 H 0.000000 7 C 3.314420 0.000000 8 H 3.779546 1.097702 0.000000 9 C 2.604056 1.431842 2.205799 0.000000 10 H 2.682476 2.189955 2.530987 1.100883 0.000000 11 H 2.670551 3.425877 4.322334 2.144488 2.477442 12 H 4.560093 2.203082 2.631666 3.390816 4.331040 13 C 3.562487 2.901923 3.996192 2.512192 3.511571 14 H 4.354987 3.922892 5.019567 3.367251 4.253782 15 H 3.449675 3.314206 4.336392 3.144009 4.137225 16 C 4.423730 2.403249 3.402973 2.707103 3.779732 17 H 5.358744 3.369512 4.274576 3.819382 4.894832 18 H 4.942724 2.544135 3.434471 2.733229 3.654099 19 C 3.327867 3.734850 4.388025 4.020894 4.865199 20 C 2.230179 4.332485 5.101331 3.821161 4.379045 21 O 3.334469 4.639536 5.409944 4.510556 5.270225 22 O 4.518844 4.294123 4.908083 4.837877 5.776778 23 O 2.887151 5.358429 6.150619 4.620472 5.040243 11 12 13 14 15 11 H 0.000000 12 H 4.822560 0.000000 13 C 2.229257 3.252443 0.000000 14 H 2.472404 4.228910 1.115768 0.000000 15 H 2.859495 3.153761 1.129187 1.798417 0.000000 16 C 3.398241 2.264442 1.519600 2.215778 2.103428 17 H 4.343910 2.508127 2.227413 2.600359 2.501251 18 H 3.560747 2.929202 2.202432 2.638044 3.076428 19 C 4.316297 3.034483 3.145150 3.975915 2.179692 20 C 3.104621 4.669670 3.099211 3.624835 2.411773 21 O 4.104985 4.289037 3.290018 3.822636 2.249230 22 O 5.256435 2.925861 3.665957 4.404286 2.690381 23 O 3.375374 5.833267 3.807153 4.036630 3.243229 16 17 18 19 20 16 C 0.000000 17 H 1.116610 0.000000 18 H 1.117867 1.775971 0.000000 19 C 3.557248 3.844834 4.610235 0.000000 20 C 4.280352 4.866713 5.126434 2.260510 0.000000 21 O 4.200459 4.494480 5.224030 1.420463 1.399766 22 O 3.724288 3.665072 4.821419 1.222940 3.371444 23 O 5.173189 5.737804 5.940701 3.396631 1.218531 21 22 23 21 O 0.000000 22 O 2.232991 0.000000 23 O 2.231475 4.416098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290130 0.432463 -1.191254 2 6 0 -1.910998 0.971946 -0.164308 3 6 0 -0.914488 -1.470018 0.443379 4 6 0 0.655177 -0.839238 -0.911477 5 1 0 -0.283302 0.762307 -2.054395 6 1 0 0.534564 -1.706726 -1.565361 7 6 0 -2.283962 -0.062184 -0.985039 8 1 0 -2.769220 0.086462 -1.958372 9 6 0 -1.848475 -1.362624 -0.573481 10 1 0 -2.072734 -2.229940 -1.213335 11 1 0 -0.570444 -2.474634 0.741394 12 1 0 -1.833661 2.025733 -0.445222 13 6 0 -0.771125 -0.377788 1.471152 14 1 0 -0.652721 -0.753968 2.514899 15 1 0 0.143080 0.247201 1.250517 16 6 0 -1.931903 0.588149 1.301602 17 1 0 -1.912273 1.461319 1.997309 18 1 0 -2.921661 0.097504 1.472696 19 6 0 1.121154 1.340000 -0.362003 20 6 0 1.891472 -0.764640 -0.067038 21 8 0 2.138650 0.572482 0.265159 22 8 0 1.013664 2.488636 0.043783 23 8 0 2.667245 -1.592576 0.377391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800980 0.8040142 0.6510685 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9589500400 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.004719 0.008937 -0.003803 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.219052179421E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.016555540 -0.033611329 0.013546877 2 6 0.016120919 0.010957623 0.019216676 3 6 0.023099853 0.022288587 0.021126993 4 6 -0.003045462 -0.009293962 -0.048868065 5 1 -0.001742652 -0.001727237 0.006274326 6 1 0.005754903 0.006045251 0.001998484 7 6 -0.007015086 -0.000646429 -0.002221385 8 1 -0.001977582 -0.001105650 -0.004042023 9 6 -0.004313095 0.004592105 -0.006579557 10 1 0.000759575 0.001440606 0.002604318 11 1 -0.005494416 -0.003475035 -0.003360503 12 1 0.002317678 -0.000542352 0.002721175 13 6 0.002288617 -0.006058022 0.003114021 14 1 0.006704642 0.000654418 0.000551656 15 1 -0.000042691 0.012336898 -0.000729617 16 6 -0.008292282 -0.012212808 -0.004890903 17 1 -0.004871518 -0.002726665 -0.005641829 18 1 0.002460507 0.006494157 0.000068301 19 6 -0.008503426 0.007620832 0.016994662 20 6 0.002902233 0.015694206 -0.001131124 21 8 -0.001751522 -0.008516309 0.000955243 22 8 0.001214127 -0.008126227 -0.008666661 23 8 -0.000017782 -0.000082659 -0.003041067 ------------------------------------------------------------------- Cartesian Forces: Max 0.048868065 RMS 0.010873364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034586946 RMS 0.004449842 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05878 -0.02551 0.00443 0.01022 0.01101 Eigenvalues --- 0.01307 0.01703 0.01990 0.02113 0.02334 Eigenvalues --- 0.02819 0.02927 0.03154 0.03376 0.03618 Eigenvalues --- 0.04162 0.04589 0.04958 0.05814 0.06459 Eigenvalues --- 0.06830 0.07017 0.07257 0.07721 0.08341 Eigenvalues --- 0.08592 0.09351 0.10051 0.10798 0.11094 Eigenvalues --- 0.11454 0.12870 0.14032 0.15356 0.15663 Eigenvalues --- 0.15974 0.17793 0.19019 0.20041 0.22296 Eigenvalues --- 0.24193 0.24995 0.26707 0.30839 0.31713 Eigenvalues --- 0.33812 0.34099 0.34217 0.34259 0.34330 Eigenvalues --- 0.34389 0.34440 0.35125 0.35759 0.35811 Eigenvalues --- 0.36236 0.38539 0.40131 0.45536 0.69090 Eigenvalues --- 0.69613 0.87722 1.091611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 R20 D15 1 0.53861 0.50394 -0.19082 0.16793 0.16226 D36 D30 D34 D23 D35 1 -0.14983 0.14354 -0.14185 -0.14054 -0.13543 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09911 0.53861 0.02864 -0.05878 2 R2 -0.07282 -0.10166 -0.00392 -0.02551 3 R3 0.00760 -0.00721 -0.00583 0.00443 4 R4 -0.02970 -0.02681 0.00239 0.01022 5 R5 0.06456 -0.09225 0.00092 0.01101 6 R6 0.00743 -0.00508 0.00158 0.01307 7 R7 0.00998 -0.02658 -0.00155 0.01703 8 R8 -0.07763 0.50394 0.00265 0.01990 9 R9 0.01199 -0.12918 -0.00117 0.02113 10 R10 0.00779 -0.00896 -0.00042 0.02334 11 R11 0.00514 -0.03058 -0.00108 0.02819 12 R12 0.00781 -0.00515 -0.00151 0.02927 13 R13 -0.00380 -0.00447 -0.00001 0.03154 14 R14 0.00417 0.00210 0.00090 0.03376 15 R15 -0.04169 0.10769 0.00107 0.03618 16 R16 0.00429 0.00062 0.00103 0.04162 17 R17 0.00841 -0.00110 -0.00203 0.04589 18 R18 0.01939 0.00377 -0.00022 0.04958 19 R19 -0.00116 -0.00266 0.00343 0.05814 20 R20 0.61288 0.16793 -0.00083 0.06459 21 R21 0.00844 0.00220 -0.00055 0.06830 22 R22 0.00868 0.00347 -0.00047 0.07017 23 R23 -0.01328 -0.01024 -0.00117 0.07257 24 R24 -0.03122 -0.04348 -0.00290 0.07721 25 R25 -0.01663 -0.00352 0.00358 0.08341 26 R26 -0.00672 -0.00239 0.00036 0.08592 27 A1 -0.07545 0.00444 -0.00111 0.09351 28 A2 0.05897 -0.08562 -0.00267 0.10051 29 A3 0.03456 -0.03944 0.00246 0.10798 30 A4 -0.00882 0.03432 0.00670 0.11094 31 A5 0.04876 0.01410 0.00421 0.11454 32 A6 -0.05098 -0.01198 0.00298 0.12870 33 A7 0.00511 -0.08861 0.00036 0.14032 34 A8 -0.03541 -0.02765 0.00145 0.15356 35 A9 -0.00646 -0.03822 -0.00497 0.15663 36 A10 0.04197 -0.01740 -0.00469 0.15974 37 A11 -0.06451 0.04953 -0.00843 0.17793 38 A12 0.03348 0.00554 0.02699 0.19019 39 A13 -0.02637 -0.03578 0.00360 0.20041 40 A14 0.09903 -0.05318 -0.01076 0.22296 41 A15 0.00561 -0.02053 -0.01687 0.24193 42 A16 -0.00631 0.02603 0.00145 0.24995 43 A17 -0.01310 0.00529 0.00751 0.26707 44 A18 -0.01207 0.01320 0.00029 0.30839 45 A19 0.14234 -0.03279 -0.00995 0.31713 46 A20 -0.01325 0.03644 0.00249 0.33812 47 A21 -0.02648 0.02284 -0.00459 0.34099 48 A22 -0.03779 -0.04921 -0.00031 0.34217 49 A23 0.00867 -0.04970 0.00433 0.34259 50 A24 -0.02384 0.01701 0.00242 0.34330 51 A25 -0.05359 0.00265 0.00427 0.34389 52 A26 0.05954 0.02211 -0.00618 0.34440 53 A27 -0.00193 -0.02326 0.00078 0.35125 54 A28 -0.00130 0.00676 -0.00181 0.35759 55 A29 -0.00631 0.01210 0.00016 0.35811 56 A30 0.00578 -0.02029 0.00260 0.36236 57 A31 0.05083 -0.01377 0.00558 0.38539 58 A32 -0.03748 -0.00282 0.00563 0.40131 59 A33 0.01762 0.02559 0.02265 0.45536 60 A34 -0.01515 -0.00121 0.00084 0.69090 61 A35 0.00034 -0.02670 -0.00958 0.69613 62 A36 -0.02597 0.02155 0.00242 0.87722 63 A37 -0.09174 -0.00154 -0.01057 1.09161 64 A38 0.08648 0.02789 0.000001000.00000 65 A39 0.01199 -0.01217 0.000001000.00000 66 A40 -0.16267 0.00820 0.000001000.00000 67 A41 0.05261 -0.00495 0.000001000.00000 68 A42 0.10975 -0.00785 0.000001000.00000 69 A43 -0.11109 -0.01088 0.000001000.00000 70 A44 -0.03386 -0.00530 0.000001000.00000 71 A45 0.05121 0.02038 0.000001000.00000 72 A46 -0.01306 -0.00612 0.000001000.00000 73 A47 0.00021 -0.02082 0.000001000.00000 74 A48 0.01392 0.00797 0.000001000.00000 75 A49 -0.01403 0.01337 0.000001000.00000 76 A50 0.00576 -0.00602 0.000001000.00000 77 A51 -0.03411 0.02233 0.000001000.00000 78 D1 0.06228 -0.00550 0.000001000.00000 79 D2 0.01343 0.00028 0.000001000.00000 80 D3 -0.00480 0.01873 0.000001000.00000 81 D4 0.07102 0.00385 0.000001000.00000 82 D5 0.02216 0.00962 0.000001000.00000 83 D6 0.00394 0.02807 0.000001000.00000 84 D7 0.01469 -0.00401 0.000001000.00000 85 D8 -0.03416 0.00176 0.000001000.00000 86 D9 -0.05239 0.02022 0.000001000.00000 87 D10 -0.00628 0.00746 0.000001000.00000 88 D11 0.05436 -0.06875 0.000001000.00000 89 D12 -0.06420 0.06757 0.000001000.00000 90 D13 -0.02386 0.10214 0.000001000.00000 91 D14 0.03677 0.02594 0.000001000.00000 92 D15 -0.08179 0.16226 0.000001000.00000 93 D16 0.02406 -0.02940 0.000001000.00000 94 D17 0.08469 -0.10560 0.000001000.00000 95 D18 -0.03386 0.03071 0.000001000.00000 96 D19 -0.02936 -0.01170 0.000001000.00000 97 D20 -0.04928 -0.06198 0.000001000.00000 98 D21 0.02405 -0.00420 0.000001000.00000 99 D22 0.00413 -0.05448 0.000001000.00000 100 D23 0.06255 -0.14054 0.000001000.00000 101 D24 0.04263 -0.19082 0.000001000.00000 102 D25 0.00969 0.05535 0.000001000.00000 103 D26 0.04430 0.06633 0.000001000.00000 104 D27 -0.04075 -0.04201 0.000001000.00000 105 D28 -0.00614 -0.03102 0.000001000.00000 106 D29 0.01208 0.13256 0.000001000.00000 107 D30 0.04669 0.14354 0.000001000.00000 108 D31 -0.07248 -0.04333 0.000001000.00000 109 D32 0.06627 -0.03691 0.000001000.00000 110 D33 -0.16282 -0.05130 0.000001000.00000 111 D34 -0.09284 -0.14185 0.000001000.00000 112 D35 0.04591 -0.13543 0.000001000.00000 113 D36 -0.18318 -0.14983 0.000001000.00000 114 D37 -0.04132 0.01542 0.000001000.00000 115 D38 0.09743 0.02184 0.000001000.00000 116 D39 -0.13166 0.00744 0.000001000.00000 117 D40 -0.00360 0.00102 0.000001000.00000 118 D41 -0.01292 -0.01340 0.000001000.00000 119 D42 0.02351 -0.00295 0.000001000.00000 120 D43 -0.00398 0.01215 0.000001000.00000 121 D44 -0.01330 -0.00227 0.000001000.00000 122 D45 0.02313 0.00818 0.000001000.00000 123 D46 0.01383 0.00398 0.000001000.00000 124 D47 0.00451 -0.01044 0.000001000.00000 125 D48 0.04094 0.00001 0.000001000.00000 126 D49 0.10906 -0.02565 0.000001000.00000 127 D50 0.10169 -0.03508 0.000001000.00000 128 D51 0.01113 0.05191 0.000001000.00000 129 D52 0.00376 0.04248 0.000001000.00000 130 D53 0.09828 -0.07054 0.000001000.00000 131 D54 0.09091 -0.07997 0.000001000.00000 132 D55 -0.13074 -0.00344 0.000001000.00000 133 D56 -0.14283 -0.01626 0.000001000.00000 134 D57 -0.18336 0.02165 0.000001000.00000 135 D58 -0.10034 0.05016 0.000001000.00000 136 D59 -0.11243 0.03735 0.000001000.00000 137 D60 -0.15296 0.07526 0.000001000.00000 138 D61 -0.01631 -0.07279 0.000001000.00000 139 D62 -0.02840 -0.08561 0.000001000.00000 140 D63 -0.06893 -0.04770 0.000001000.00000 141 D64 0.03051 -0.05058 0.000001000.00000 142 D65 0.03643 -0.01846 0.000001000.00000 143 D66 -0.12135 -0.00251 0.000001000.00000 144 D67 -0.11544 0.02961 0.000001000.00000 145 D68 -0.07196 0.07961 0.000001000.00000 146 D69 -0.06605 0.11173 0.000001000.00000 147 D70 -0.02488 -0.05880 0.000001000.00000 148 D71 -0.01584 -0.05413 0.000001000.00000 149 D72 0.00436 -0.04607 0.000001000.00000 150 D73 0.01341 -0.04140 0.000001000.00000 151 D74 -0.07722 0.00135 0.000001000.00000 152 D75 -0.04730 -0.01798 0.000001000.00000 153 D76 -0.06669 -0.03847 0.000001000.00000 154 D77 0.09292 0.00779 0.000001000.00000 155 D78 -0.02174 0.00566 0.000001000.00000 156 D79 0.00275 0.02970 0.000001000.00000 157 D80 0.01139 0.02545 0.000001000.00000 158 D81 -0.10326 0.02333 0.000001000.00000 159 D82 -0.07877 0.04737 0.000001000.00000 160 D83 0.04498 0.02690 0.000001000.00000 161 D84 -0.06967 0.02478 0.000001000.00000 162 D85 -0.04518 0.04882 0.000001000.00000 163 D86 0.15568 -0.02555 0.000001000.00000 164 D87 0.00128 -0.02546 0.000001000.00000 165 D88 0.02701 0.01740 0.000001000.00000 166 D89 0.05841 0.02406 0.000001000.00000 167 D90 0.03878 -0.02900 0.000001000.00000 168 D91 -0.01755 0.04823 0.000001000.00000 169 D92 -0.02265 0.02241 0.000001000.00000 RFO step: Lambda0=1.164867214D-02 Lambda=-2.64774234D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.03710270 RMS(Int)= 0.00153906 Iteration 2 RMS(Cart)= 0.00125591 RMS(Int)= 0.00053153 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00053151 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70182 0.01225 0.00000 -0.10173 -0.10194 4.59988 R2 2.55551 0.03459 0.00000 0.18771 0.18727 2.74277 R3 2.05506 0.00256 0.00000 0.00883 0.00883 2.06389 R4 2.80412 0.00155 0.00000 0.02293 0.02208 2.82620 R5 2.59253 -0.00094 0.00000 0.02082 0.02090 2.61343 R6 2.06609 0.00045 0.00000 0.00053 0.00053 2.06662 R7 2.86381 -0.00589 0.00000 0.00476 0.00532 2.86913 R8 4.09568 0.02222 0.00000 -0.03367 -0.03343 4.06226 R9 2.61703 -0.00555 0.00000 0.02176 0.02177 2.63880 R10 2.08422 -0.00114 0.00000 0.00013 0.00013 2.08435 R11 2.84706 -0.00046 0.00000 0.00757 0.00780 2.85486 R12 2.06547 0.00234 0.00000 0.00619 0.00619 2.07166 R13 2.83274 0.00295 0.00000 0.01020 0.01021 2.84295 R14 2.07436 -0.00066 0.00000 -0.00462 -0.00462 2.06973 R15 2.70579 0.00668 0.00000 -0.03325 -0.03318 2.67261 R16 2.08037 -0.00097 0.00000 -0.00353 -0.00353 2.07684 R17 2.10850 -0.00076 0.00000 -0.00500 -0.00500 2.10350 R18 2.13385 0.00266 0.00000 0.00293 0.00335 2.13720 R19 2.87163 -0.00493 0.00000 -0.01179 -0.01160 2.86002 R20 5.08408 0.01049 0.00000 -0.14927 -0.14883 4.93526 R21 2.11009 -0.00088 0.00000 -0.00578 -0.00578 2.10431 R22 2.11246 0.00456 0.00000 0.00527 0.00527 2.11773 R23 2.68429 0.00382 0.00000 0.01629 0.01621 2.70049 R24 2.31102 -0.01161 0.00000 0.01208 0.01112 2.32214 R25 2.64517 0.00968 0.00000 0.02142 0.02131 2.66648 R26 2.30269 0.00229 0.00000 0.00292 0.00292 2.30561 A1 1.93619 -0.00303 0.00000 -0.00514 -0.00580 1.93039 A2 1.36469 -0.00014 0.00000 0.03723 0.03739 1.40208 A3 1.70336 0.00188 0.00000 0.00837 0.00891 1.71227 A4 2.20405 0.00242 0.00000 -0.00057 -0.00073 2.20332 A5 1.88425 -0.00286 0.00000 -0.02571 -0.02584 1.85841 A6 2.15718 0.00099 0.00000 0.01511 0.01438 2.17156 A7 1.40011 -0.00086 0.00000 0.00027 -0.00017 1.39994 A8 1.61117 -0.00140 0.00000 0.01265 0.01297 1.62413 A9 1.93536 -0.00025 0.00000 0.02995 0.03027 1.96562 A10 2.20440 0.00184 0.00000 0.02523 0.02497 2.22937 A11 1.96495 -0.00073 0.00000 -0.02537 -0.02567 1.93928 A12 2.08703 -0.00034 0.00000 -0.00896 -0.00917 2.07786 A13 1.57766 -0.00064 0.00000 -0.00829 -0.00808 1.56958 A14 1.78042 -0.00266 0.00000 0.01255 0.01227 1.79269 A15 1.71787 0.00067 0.00000 -0.00143 -0.00112 1.71675 A16 2.07079 0.00214 0.00000 0.00535 0.00546 2.07625 A17 2.10465 -0.00133 0.00000 -0.00392 -0.00449 2.10016 A18 2.03346 0.00024 0.00000 -0.00249 -0.00218 2.03128 A19 1.77983 -0.00524 0.00000 -0.02994 -0.02985 1.74999 A20 2.20533 0.00274 0.00000 0.00961 0.00954 2.21488 A21 1.86751 -0.00065 0.00000 -0.01363 -0.01361 1.85390 A22 1.63391 -0.00021 0.00000 -0.00112 -0.00119 1.63271 A23 1.83344 0.00095 0.00000 0.02661 0.02678 1.86022 A24 2.05727 0.00065 0.00000 0.00856 0.00842 2.06570 A25 2.15144 0.00061 0.00000 0.01012 0.01014 2.16158 A26 2.01526 0.00093 0.00000 -0.00550 -0.00568 2.00958 A27 2.10867 -0.00121 0.00000 -0.00280 -0.00272 2.10594 A28 2.07899 0.00117 0.00000 0.00899 0.00879 2.08778 A29 2.09793 0.00003 0.00000 0.00052 0.00041 2.09834 A30 2.07890 -0.00060 0.00000 -0.00236 -0.00247 2.07642 A31 1.98649 -0.00231 0.00000 0.00584 0.00585 1.99234 A32 1.92304 0.00100 0.00000 0.00395 0.00552 1.92856 A33 1.88812 0.00088 0.00000 -0.02663 -0.02742 1.86070 A34 1.85821 0.00087 0.00000 0.00414 0.00328 1.86149 A35 1.98203 -0.00029 0.00000 0.01251 0.01330 1.99534 A36 1.81812 0.00012 0.00000 0.00067 -0.00021 1.81791 A37 2.51623 -0.00080 0.00000 0.04995 0.05052 2.56674 A38 1.83213 0.00582 0.00000 -0.01230 -0.01365 1.81849 A39 1.98712 -0.00262 0.00000 0.01134 0.01265 1.99977 A40 1.84566 0.00130 0.00000 -0.00140 -0.00253 1.84314 A41 1.99777 -0.00125 0.00000 0.01407 0.01395 2.01172 A42 1.96087 -0.00655 0.00000 -0.03148 -0.03077 1.93010 A43 1.83737 0.00301 0.00000 0.01739 0.01733 1.85469 A44 1.89382 -0.00139 0.00000 -0.00195 -0.00197 1.89185 A45 2.36121 0.00027 0.00000 -0.00773 -0.00819 2.35302 A46 2.00861 0.00130 0.00000 0.00471 0.00482 2.01343 A47 1.90378 -0.00474 0.00000 -0.00154 -0.00219 1.90159 A48 2.34160 0.00163 0.00000 0.00018 0.00021 2.34180 A49 2.03764 0.00314 0.00000 0.00199 0.00204 2.03967 A50 1.85967 0.00968 0.00000 0.03979 0.03890 1.89857 A51 0.92073 0.00332 0.00000 0.02290 0.02369 0.94442 D1 -1.05870 0.00161 0.00000 -0.01533 -0.01547 -1.07417 D2 3.01728 -0.00059 0.00000 -0.03866 -0.03855 2.97874 D3 0.87108 0.00054 0.00000 -0.04364 -0.04441 0.82668 D4 1.11534 0.00413 0.00000 -0.00406 -0.00410 1.11124 D5 -1.09186 0.00194 0.00000 -0.02738 -0.02717 -1.11904 D6 3.04512 0.00306 0.00000 -0.03237 -0.03304 3.01209 D7 -3.02370 0.00483 0.00000 0.01091 0.01085 -3.01285 D8 1.05228 0.00264 0.00000 -0.01241 -0.01222 1.04006 D9 -1.09392 0.00376 0.00000 -0.01740 -0.01809 -1.11201 D10 -0.09227 0.00011 0.00000 0.01237 0.01246 -0.07981 D11 1.71699 -0.00332 0.00000 -0.00950 -0.00967 1.70732 D12 -2.01253 0.00140 0.00000 -0.00021 -0.00074 -2.01327 D13 -1.67210 0.00158 0.00000 -0.03203 -0.03168 -1.70378 D14 0.13716 -0.00186 0.00000 -0.05390 -0.05381 0.08335 D15 2.69082 0.00286 0.00000 -0.04461 -0.04488 2.64595 D16 1.75480 -0.00046 0.00000 0.00720 0.00780 1.76260 D17 -2.71913 -0.00389 0.00000 -0.01468 -0.01432 -2.73345 D18 -0.16546 0.00083 0.00000 -0.00538 -0.00539 -0.17085 D19 2.16555 -0.00228 0.00000 0.02592 0.02469 2.19024 D20 -0.74572 -0.00349 0.00000 0.05394 0.05280 -0.69292 D21 0.15892 0.00109 0.00000 0.03568 0.03500 0.19391 D22 -2.75235 -0.00012 0.00000 0.06370 0.06310 -2.68925 D23 -2.70681 -0.00119 0.00000 0.07650 0.07643 -2.63037 D24 0.66511 -0.00240 0.00000 0.10452 0.10454 0.76965 D25 -1.75095 0.00348 0.00000 0.00195 0.00195 -1.74900 D26 1.25737 0.00622 0.00000 0.01711 0.01729 1.27465 D27 -0.25604 0.00065 0.00000 0.01234 0.01268 -0.24336 D28 2.75228 0.00338 0.00000 0.02750 0.02802 2.78030 D29 2.63554 0.00406 0.00000 -0.03166 -0.03165 2.60389 D30 -0.63932 0.00679 0.00000 -0.01650 -0.01632 -0.65564 D31 -0.30954 -0.00461 0.00000 0.05439 0.05567 -0.25388 D32 1.88857 -0.00360 0.00000 0.07057 0.07152 1.96009 D33 -2.38602 -0.00050 0.00000 0.09662 0.09771 -2.28830 D34 1.22306 -0.00596 0.00000 0.05744 0.05730 1.28036 D35 -2.86201 -0.00495 0.00000 0.07362 0.07316 -2.78886 D36 -0.85341 -0.00185 0.00000 0.09967 0.09935 -0.75406 D37 -2.14986 -0.00245 0.00000 0.02241 0.02305 -2.12680 D38 0.04825 -0.00144 0.00000 0.03859 0.03891 0.08716 D39 2.05686 0.00166 0.00000 0.06465 0.06510 2.12196 D40 1.14020 0.00003 0.00000 -0.01441 -0.01423 1.12597 D41 -1.10012 -0.00148 0.00000 -0.01672 -0.01681 -1.11693 D42 3.08628 -0.00231 0.00000 -0.03151 -0.03179 3.05449 D43 -3.05824 0.00173 0.00000 -0.00935 -0.00908 -3.06732 D44 0.98463 0.00023 0.00000 -0.01166 -0.01166 0.97297 D45 -1.11216 -0.00061 0.00000 -0.02645 -0.02664 -1.13880 D46 -0.97211 0.00143 0.00000 -0.00882 -0.00817 -0.98028 D47 3.07075 -0.00008 0.00000 -0.01113 -0.01075 3.06000 D48 0.97396 -0.00091 0.00000 -0.02592 -0.02573 0.94824 D49 -1.30784 -0.00362 0.00000 -0.02732 -0.02793 -1.33577 D50 1.58241 -0.00100 0.00000 0.00457 0.00434 1.58675 D51 -3.12191 -0.00050 0.00000 -0.03783 -0.03823 3.12305 D52 -0.23165 0.00211 0.00000 -0.00593 -0.00596 -0.23762 D53 0.43814 -0.00338 0.00000 -0.03442 -0.03453 0.40361 D54 -2.95480 -0.00076 0.00000 -0.00253 -0.00226 -2.95706 D55 -2.21968 -0.00076 0.00000 0.05217 0.05228 -2.16740 D56 -0.13406 -0.00048 0.00000 0.06423 0.06450 -0.06955 D57 1.84308 0.00065 0.00000 0.05265 0.05233 1.89542 D58 2.39694 -0.00014 0.00000 0.06363 0.06337 2.46031 D59 -1.80063 0.00015 0.00000 0.07569 0.07560 -1.72503 D60 0.17651 0.00127 0.00000 0.06410 0.06343 0.23994 D61 -0.33478 -0.00340 0.00000 0.06514 0.06520 -0.26958 D62 1.75085 -0.00312 0.00000 0.07720 0.07742 1.82827 D63 -2.55520 -0.00199 0.00000 0.06562 0.06525 -2.48995 D64 0.12159 -0.00366 0.00000 -0.02918 -0.02851 0.09307 D65 -3.04134 -0.00191 0.00000 0.01050 0.01078 -3.03056 D66 -1.76115 0.00203 0.00000 -0.00151 -0.00069 -1.76184 D67 1.35911 0.00378 0.00000 0.03816 0.03861 1.39772 D68 2.73345 0.00146 0.00000 -0.01952 -0.01917 2.71428 D69 -0.42948 0.00321 0.00000 0.02015 0.02012 -0.40935 D70 -0.19764 -0.00119 0.00000 0.01371 0.01400 -0.18365 D71 -3.09066 -0.00387 0.00000 -0.01822 -0.01826 -3.10892 D72 2.81422 0.00162 0.00000 0.02955 0.02988 2.84410 D73 -0.07880 -0.00106 0.00000 -0.00239 -0.00237 -0.08117 D74 1.66025 0.00142 0.00000 0.06056 0.06116 1.72141 D75 -2.46101 -0.00024 0.00000 0.07274 0.07386 -2.38715 D76 -0.36134 -0.00011 0.00000 0.08928 0.09052 -0.27081 D77 -0.92062 -0.00052 0.00000 -0.07123 -0.07063 -0.99125 D78 -3.11209 -0.00073 0.00000 -0.08570 -0.08566 3.08544 D79 1.07674 0.00121 0.00000 -0.09507 -0.09508 0.98166 D80 3.13958 0.00205 0.00000 -0.06699 -0.06623 3.07335 D81 0.94811 0.00185 0.00000 -0.08145 -0.08126 0.86685 D82 -1.14625 0.00378 0.00000 -0.09083 -0.09067 -1.23693 D83 1.12531 0.00108 0.00000 -0.07843 -0.07660 1.04871 D84 -1.06616 0.00088 0.00000 -0.09289 -0.09163 -1.15779 D85 3.12267 0.00282 0.00000 -0.10227 -0.10105 3.02162 D86 -1.80211 0.00329 0.00000 -0.06508 -0.06510 -1.86721 D87 -0.07864 -0.00415 0.00000 -0.05777 -0.05852 -0.13716 D88 2.88467 -0.00328 0.00000 -0.08111 -0.08222 2.80244 D89 1.55295 0.00054 0.00000 -0.05809 -0.05804 1.49491 D90 -1.34727 -0.00046 0.00000 -0.02796 -0.02771 -1.37498 D91 -0.02094 0.00392 0.00000 0.04895 0.04955 0.02861 D92 3.13779 0.00251 0.00000 0.01710 0.01798 -3.12742 Item Value Threshold Converged? Maximum Force 0.034587 0.000450 NO RMS Force 0.004450 0.000300 NO Maximum Displacement 0.174822 0.001800 NO RMS Displacement 0.037351 0.001200 NO Predicted change in Energy=-4.336401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281144 -0.616180 0.515795 2 6 0 0.554139 0.134740 2.675313 3 6 0 1.123664 1.803261 0.628086 4 6 0 0.145092 0.285801 -0.538413 5 1 0 0.235584 -1.522852 0.837915 6 1 0 1.000939 0.154703 -1.210845 7 6 0 1.753509 -0.083937 2.022409 8 1 0 2.367736 -0.980441 2.158756 9 6 0 2.081911 0.871707 1.032915 10 1 0 3.006507 0.741563 0.453246 11 1 0 1.396954 2.554835 -0.131540 12 1 0 -0.049629 -0.591258 3.227011 13 6 0 -0.028498 2.157431 1.538789 14 1 0 -0.302664 3.236207 1.527929 15 1 0 -0.957459 1.583899 1.243554 16 6 0 0.320712 1.616724 2.908551 17 1 0 -0.413833 1.848995 3.712596 18 1 0 1.304843 2.026089 3.254637 19 6 0 -1.733721 -0.344113 0.745347 20 6 0 -1.107928 0.909555 -1.089926 21 8 0 -2.208519 0.491897 -0.311917 22 8 0 -2.499428 -0.474450 1.697561 23 8 0 -1.346773 1.648069 -2.031277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434152 0.000000 3 C 2.799962 2.701752 0.000000 4 C 1.451414 3.243174 2.149654 0.000000 5 H 1.092164 2.495019 3.449021 2.274576 0.000000 6 H 2.284575 3.911809 2.472746 1.096277 2.756334 7 C 2.587080 1.382966 2.429477 3.046560 2.403664 8 H 3.138243 2.190797 3.411695 3.717289 2.566107 9 C 2.839938 2.361076 1.396394 2.561957 3.029994 10 H 3.557531 3.364510 2.168610 3.062483 3.599106 11 H 3.645599 3.800740 1.102988 2.623209 4.349271 12 H 2.721197 1.093608 3.723540 3.871120 2.580115 13 C 2.967029 2.392161 1.510726 2.801410 3.755721 14 H 3.983186 3.416095 2.213021 3.629759 4.838851 15 H 2.413997 2.536715 2.181282 2.464971 3.352580 16 C 3.327668 1.518278 2.424881 3.699157 3.761877 17 H 4.039088 2.225218 3.446765 4.563667 4.478268 18 H 4.122886 2.115744 2.642205 4.331380 4.424798 19 C 1.495558 3.031233 3.576257 2.361095 2.296988 20 C 2.364272 4.188058 2.954705 1.504425 3.382041 21 O 2.372281 4.084529 3.702259 2.373449 3.369713 22 O 2.517428 3.263645 4.411183 3.545567 3.052610 23 O 3.570710 5.296756 3.633092 2.511987 4.559699 6 7 8 9 10 6 H 0.000000 7 C 3.328249 0.000000 8 H 3.809317 1.095255 0.000000 9 C 2.591728 1.414285 2.186244 0.000000 10 H 2.671312 2.171112 2.506409 1.099014 0.000000 11 H 2.661271 3.424872 4.322736 2.158249 2.494111 12 H 4.621116 2.227050 2.671383 3.390839 4.337067 13 C 3.554031 2.903992 3.996565 2.522463 3.520560 14 H 4.323879 3.936460 5.030815 3.394421 4.281216 15 H 3.449926 3.276834 4.297714 3.128794 4.128818 16 C 4.423758 2.393826 3.390835 2.678597 3.742716 17 H 5.395597 3.360109 4.261132 3.790055 4.852679 18 H 4.851285 2.484330 3.371930 2.621541 3.520434 19 C 3.399098 3.722815 4.384585 4.014967 4.871732 20 C 2.243155 4.342981 5.119205 3.831835 4.397520 21 O 3.349983 4.634472 5.405008 4.512273 5.276770 22 O 4.594260 4.283165 4.915080 4.821053 5.774282 23 O 2.900862 5.389246 6.185711 4.663462 5.093688 11 12 13 14 15 11 H 0.000000 12 H 4.823937 0.000000 13 C 2.231556 3.225807 0.000000 14 H 2.471195 4.195283 1.113124 0.000000 15 H 2.894281 3.080514 1.130960 1.799930 0.000000 16 C 3.358646 2.261361 1.513459 2.217530 2.099288 17 H 4.307498 2.514611 2.229138 2.590268 2.542041 18 H 3.428447 2.947179 2.176967 2.651412 3.059084 19 C 4.355911 3.009303 3.129705 3.934343 2.137293 20 C 3.146409 4.691309 3.103627 3.593734 2.433620 21 O 4.157846 4.284628 3.309320 3.814256 2.275326 22 O 5.263456 2.890394 3.613516 4.315498 2.611626 23 O 3.458217 5.860611 3.839618 4.034884 3.298514 16 17 18 19 20 16 C 0.000000 17 H 1.113550 0.000000 18 H 1.120656 1.787439 0.000000 19 C 3.570018 3.918723 4.598615 0.000000 20 C 4.304523 4.942523 5.093460 2.309010 0.000000 21 O 4.246605 4.610782 5.236197 1.429039 1.411041 22 O 3.713852 3.715974 4.811409 1.228824 3.409080 23 O 5.213769 5.822613 5.925778 3.439209 1.220078 21 22 23 21 O 0.000000 22 O 2.248656 0.000000 23 O 2.244000 4.442739 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245590 0.460008 -1.201356 2 6 0 -1.900464 0.959935 -0.167131 3 6 0 -0.907992 -1.472205 0.464654 4 6 0 0.661540 -0.894232 -0.885726 5 1 0 -0.314912 0.774003 -2.084570 6 1 0 0.540447 -1.783626 -1.515122 7 6 0 -2.274211 -0.086771 -0.990122 8 1 0 -2.771961 0.044971 -1.956803 9 6 0 -1.837155 -1.365267 -0.572234 10 1 0 -2.072478 -2.238615 -1.196508 11 1 0 -0.588009 -2.475157 0.793716 12 1 0 -1.841185 2.022167 -0.420367 13 6 0 -0.755075 -0.355191 1.470232 14 1 0 -0.592151 -0.702265 2.515239 15 1 0 0.128503 0.298794 1.204404 16 6 0 -1.953482 0.552263 1.294429 17 1 0 -2.014690 1.402775 2.010583 18 1 0 -2.906216 -0.026023 1.411705 19 6 0 1.096004 1.369075 -0.372449 20 6 0 1.913076 -0.767888 -0.060505 21 8 0 2.150850 0.597328 0.205357 22 8 0 0.964362 2.503452 0.081276 23 8 0 2.722996 -1.565204 0.383239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756346 0.8002841 0.6464037 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0029510048 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001530 -0.001129 -0.006005 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.102976036096E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003415175 0.028851387 -0.047917505 2 6 0.015683223 0.008723656 0.015603384 3 6 0.013281563 0.010874144 0.011553062 4 6 -0.032232660 -0.049713918 0.024921435 5 1 -0.004406208 0.003962950 0.000152292 6 1 -0.000662063 0.001242729 0.005605142 7 6 -0.009497733 -0.004040500 0.002244772 8 1 -0.001896351 -0.003152680 -0.002469375 9 6 -0.001309030 0.012092785 -0.009360330 10 1 0.001421936 0.002014660 0.000602409 11 1 -0.004550285 -0.004011247 -0.003128818 12 1 0.003328713 -0.001584643 0.000999721 13 6 0.004332339 -0.005296727 -0.000707346 14 1 0.006379553 0.002100186 0.000612685 15 1 0.000343770 0.013991228 -0.001230963 16 6 -0.007035103 -0.011002918 -0.002029874 17 1 -0.005658802 -0.003079890 -0.004298498 18 1 0.000799462 0.006259384 0.003170957 19 6 0.007308631 0.012725978 0.004909067 20 6 0.004973540 -0.005342985 0.014407173 21 8 0.004874051 -0.006045139 0.003357242 22 8 0.007973777 -0.007140255 -0.019768845 23 8 -0.000037147 -0.002428186 0.002772213 ------------------------------------------------------------------- Cartesian Forces: Max 0.049713918 RMS 0.012296935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047212745 RMS 0.005601423 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05707 -0.01139 0.00337 0.01002 0.01086 Eigenvalues --- 0.01314 0.01742 0.01969 0.02108 0.02318 Eigenvalues --- 0.02812 0.02957 0.03149 0.03390 0.03659 Eigenvalues --- 0.04125 0.04566 0.05038 0.05878 0.06456 Eigenvalues --- 0.06822 0.06959 0.07308 0.07659 0.08345 Eigenvalues --- 0.08572 0.09335 0.10054 0.10738 0.11110 Eigenvalues --- 0.11651 0.13107 0.14240 0.15505 0.15736 Eigenvalues --- 0.16048 0.18065 0.19962 0.20685 0.22379 Eigenvalues --- 0.24989 0.25958 0.28301 0.30852 0.32422 Eigenvalues --- 0.33814 0.34052 0.34214 0.34308 0.34348 Eigenvalues --- 0.34421 0.34582 0.35143 0.35759 0.35812 Eigenvalues --- 0.36160 0.39683 0.40306 0.49402 0.69201 Eigenvalues --- 0.70409 0.87812 1.083841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.54604 0.51273 -0.19138 0.17628 -0.15361 D30 R20 R9 D29 D36 1 0.13981 0.12599 -0.12588 0.12492 -0.12464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09188 0.54604 0.02232 -0.05707 2 R2 -0.06363 -0.00446 0.00429 -0.01139 3 R3 0.00768 -0.00144 0.00781 0.00337 4 R4 -0.02003 -0.00906 0.00316 0.01002 5 R5 0.06808 -0.09038 0.00033 0.01086 6 R6 0.00738 -0.00503 0.00128 0.01314 7 R7 0.01558 -0.02543 -0.00128 0.01742 8 R8 -0.07057 0.51273 0.00294 0.01969 9 R9 0.01219 -0.12588 -0.00178 0.02108 10 R10 0.00782 -0.00807 -0.00106 0.02318 11 R11 -0.01616 -0.02874 -0.00067 0.02812 12 R12 0.00787 -0.00093 -0.00081 0.02957 13 R13 -0.00082 0.00695 -0.00081 0.03149 14 R14 0.00419 -0.00041 0.00000 0.03390 15 R15 -0.03930 0.09588 0.00049 0.03659 16 R16 0.00437 -0.00105 0.00013 0.04125 17 R17 0.00843 -0.00273 0.00010 0.04566 18 R18 0.00583 0.00794 0.00072 0.05038 19 R19 -0.00358 -0.01037 0.00094 0.05878 20 R20 0.59365 0.12599 -0.00051 0.06456 21 R21 0.00845 0.00086 -0.00002 0.06822 22 R22 0.00898 0.00332 0.00029 0.06959 23 R23 -0.01330 0.00756 -0.00001 0.07308 24 R24 -0.01804 -0.03172 -0.00092 0.07659 25 R25 -0.01215 0.01138 -0.00106 0.08345 26 R26 -0.00681 -0.00066 0.00107 0.08572 27 A1 -0.07921 0.00100 -0.00109 0.09335 28 A2 0.05882 -0.09225 -0.00275 0.10054 29 A3 0.03665 -0.04071 0.00027 0.10738 30 A4 -0.00936 0.04080 0.00194 0.11110 31 A5 0.05256 0.00370 0.00156 0.11651 32 A6 -0.05545 0.00268 0.00522 0.13107 33 A7 0.01347 -0.09201 0.00692 0.14240 34 A8 -0.08355 -0.02803 0.00286 0.15505 35 A9 -0.01615 -0.03153 -0.00251 0.15736 36 A10 0.05960 -0.00662 0.00068 0.16048 37 A11 -0.06584 0.04529 0.00584 0.18065 38 A12 0.03626 0.00531 0.00138 0.19962 39 A13 -0.01706 -0.03504 -0.00907 0.20685 40 A14 0.10982 -0.06355 0.00163 0.22379 41 A15 -0.02970 -0.01519 -0.00109 0.24989 42 A16 -0.00884 0.03262 0.01030 0.25958 43 A17 -0.01150 0.00184 0.02324 0.28301 44 A18 -0.00541 0.01216 -0.00392 0.30852 45 A19 0.14437 -0.05101 0.01543 0.32422 46 A20 -0.00828 0.04282 0.00147 0.33814 47 A21 -0.03218 0.01710 -0.00272 0.34052 48 A22 -0.04154 -0.04660 -0.00076 0.34214 49 A23 0.01385 -0.04502 -0.00242 0.34308 50 A24 -0.02271 0.02232 -0.00234 0.34348 51 A25 -0.05390 0.00753 -0.00242 0.34421 52 A26 0.06257 0.02023 -0.00727 0.34582 53 A27 -0.00502 -0.02603 0.00407 0.35143 54 A28 -0.00385 0.01083 0.00158 0.35759 55 A29 -0.00703 0.01357 0.00044 0.35812 56 A30 0.00770 -0.02502 -0.00128 0.36160 57 A31 0.00992 -0.01578 -0.02200 0.39683 58 A32 -0.00394 0.00799 -0.00903 0.40306 59 A33 0.02136 0.01634 -0.04267 0.49402 60 A34 -0.00996 -0.00136 -0.00561 0.69201 61 A35 -0.00948 -0.02704 -0.03089 0.70409 62 A36 -0.01027 0.02405 -0.00782 0.87812 63 A37 -0.09632 0.01455 -0.00554 1.08384 64 A38 0.07536 0.02504 0.000001000.00000 65 A39 0.02337 -0.01091 0.000001000.00000 66 A40 -0.22474 0.00641 0.000001000.00000 67 A41 0.05109 -0.00233 0.000001000.00000 68 A42 0.05084 -0.01219 0.000001000.00000 69 A43 0.00027 -0.00587 0.000001000.00000 70 A44 -0.04068 -0.01086 0.000001000.00000 71 A45 0.05560 0.01834 0.000001000.00000 72 A46 -0.01042 0.00016 0.000001000.00000 73 A47 0.00432 -0.02575 0.000001000.00000 74 A48 0.01212 0.00872 0.000001000.00000 75 A49 -0.01656 0.01656 0.000001000.00000 76 A50 0.01021 0.01758 0.000001000.00000 77 A51 -0.04684 0.03341 0.000001000.00000 78 D1 0.07236 -0.00939 0.000001000.00000 79 D2 -0.00214 -0.01371 0.000001000.00000 80 D3 0.00676 0.00587 0.000001000.00000 81 D4 0.07784 0.00296 0.000001000.00000 82 D5 0.00334 -0.00136 0.000001000.00000 83 D6 0.01224 0.01822 0.000001000.00000 84 D7 0.02086 0.00484 0.000001000.00000 85 D8 -0.05364 0.00052 0.000001000.00000 86 D9 -0.04474 0.02010 0.000001000.00000 87 D10 -0.00903 0.01033 0.000001000.00000 88 D11 0.05086 -0.07643 0.000001000.00000 89 D12 -0.06911 0.07335 0.000001000.00000 90 D13 -0.02233 0.11326 0.000001000.00000 91 D14 0.03756 0.02650 0.000001000.00000 92 D15 -0.08241 0.17628 0.000001000.00000 93 D16 0.02515 -0.03411 0.000001000.00000 94 D17 0.08505 -0.12087 0.000001000.00000 95 D18 -0.03493 0.02891 0.000001000.00000 96 D19 -0.03046 -0.01435 0.000001000.00000 97 D20 -0.04772 -0.05212 0.000001000.00000 98 D21 0.02576 -0.00066 0.000001000.00000 99 D22 0.00850 -0.03843 0.000001000.00000 100 D23 0.06184 -0.15361 0.000001000.00000 101 D24 0.04458 -0.19138 0.000001000.00000 102 D25 0.02096 0.05734 0.000001000.00000 103 D26 0.05648 0.07223 0.000001000.00000 104 D27 -0.08904 -0.04957 0.000001000.00000 105 D28 -0.05352 -0.03467 0.000001000.00000 106 D29 0.03102 0.12492 0.000001000.00000 107 D30 0.06654 0.13981 0.000001000.00000 108 D31 -0.07308 -0.02578 0.000001000.00000 109 D32 0.06517 -0.01689 0.000001000.00000 110 D33 -0.06820 -0.02582 0.000001000.00000 111 D34 -0.09017 -0.12460 0.000001000.00000 112 D35 0.04808 -0.11571 0.000001000.00000 113 D36 -0.08530 -0.12464 0.000001000.00000 114 D37 0.02462 0.02976 0.000001000.00000 115 D38 0.16287 0.03865 0.000001000.00000 116 D39 0.02950 0.02972 0.000001000.00000 117 D40 -0.00095 -0.00493 0.000001000.00000 118 D41 -0.01291 -0.02501 0.000001000.00000 119 D42 0.02396 -0.01973 0.000001000.00000 120 D43 -0.00050 0.01158 0.000001000.00000 121 D44 -0.01246 -0.00850 0.000001000.00000 122 D45 0.02441 -0.00322 0.000001000.00000 123 D46 0.01617 0.00046 0.000001000.00000 124 D47 0.00421 -0.01961 0.000001000.00000 125 D48 0.04108 -0.01434 0.000001000.00000 126 D49 0.12865 -0.04520 0.000001000.00000 127 D50 0.11299 -0.05158 0.000001000.00000 128 D51 0.01317 0.04338 0.000001000.00000 129 D52 -0.00249 0.03700 0.000001000.00000 130 D53 0.08287 -0.08347 0.000001000.00000 131 D54 0.06721 -0.08985 0.000001000.00000 132 D55 -0.13894 0.01564 0.000001000.00000 133 D56 -0.14789 0.00881 0.000001000.00000 134 D57 -0.15050 0.04941 0.000001000.00000 135 D58 -0.09882 0.06557 0.000001000.00000 136 D59 -0.10777 0.05874 0.000001000.00000 137 D60 -0.11038 0.09934 0.000001000.00000 138 D61 -0.03010 -0.06300 0.000001000.00000 139 D62 -0.03904 -0.06983 0.000001000.00000 140 D63 -0.04165 -0.02923 0.000001000.00000 141 D64 0.02947 -0.05247 0.000001000.00000 142 D65 0.03806 -0.01838 0.000001000.00000 143 D66 -0.12404 0.01516 0.000001000.00000 144 D67 -0.11544 0.04924 0.000001000.00000 145 D68 -0.07225 0.09035 0.000001000.00000 146 D69 -0.06365 0.12444 0.000001000.00000 147 D70 -0.04142 -0.05633 0.000001000.00000 148 D71 -0.02412 -0.05481 0.000001000.00000 149 D72 -0.01093 -0.03962 0.000001000.00000 150 D73 0.00636 -0.03810 0.000001000.00000 151 D74 -0.06732 0.00191 0.000001000.00000 152 D75 -0.06410 -0.01352 0.000001000.00000 153 D76 -0.08490 -0.03310 0.000001000.00000 154 D77 0.05349 -0.01660 0.000001000.00000 155 D78 -0.06874 -0.02036 0.000001000.00000 156 D79 -0.14473 -0.00159 0.000001000.00000 157 D80 0.03035 0.01050 0.000001000.00000 158 D81 -0.09188 0.00674 0.000001000.00000 159 D82 -0.16787 0.02551 0.000001000.00000 160 D83 0.05355 0.01064 0.000001000.00000 161 D84 -0.06868 0.00689 0.000001000.00000 162 D85 -0.14467 0.02566 0.000001000.00000 163 D86 0.16149 -0.02641 0.000001000.00000 164 D87 -0.00086 -0.03396 0.000001000.00000 165 D88 0.02484 -0.00099 0.000001000.00000 166 D89 0.05930 0.01067 0.000001000.00000 167 D90 0.04350 -0.02811 0.000001000.00000 168 D91 -0.01554 0.05383 0.000001000.00000 169 D92 -0.02216 0.02643 0.000001000.00000 RFO step: Lambda0=7.692186153D-03 Lambda=-1.76134969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.03859462 RMS(Int)= 0.00103988 Iteration 2 RMS(Cart)= 0.00103617 RMS(Int)= 0.00039622 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00039622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59988 0.01408 0.00000 -0.14302 -0.14310 4.45678 R2 2.74277 -0.04721 0.00000 -0.02869 -0.02775 2.71502 R3 2.06389 -0.00533 0.00000 -0.00093 -0.00093 2.06297 R4 2.82620 -0.01328 0.00000 -0.02070 -0.02082 2.80538 R5 2.61343 -0.00589 0.00000 0.01471 0.01490 2.62833 R6 2.06662 -0.00028 0.00000 0.00312 0.00312 2.06974 R7 2.86913 -0.00197 0.00000 -0.00647 -0.00627 2.86286 R8 4.06226 0.01624 0.00000 -0.12845 -0.12799 3.93427 R9 2.63880 -0.01003 0.00000 0.01608 0.01560 2.65440 R10 2.08435 -0.00171 0.00000 0.00060 0.00060 2.08495 R11 2.85486 -0.00536 0.00000 -0.00850 -0.00871 2.84614 R12 2.07166 -0.00410 0.00000 0.00011 0.00011 2.07177 R13 2.84295 -0.01180 0.00000 -0.00739 -0.00726 2.83569 R14 2.06973 0.00121 0.00000 0.00140 0.00140 2.07113 R15 2.67261 0.00556 0.00000 -0.02012 -0.02048 2.65213 R16 2.07684 0.00064 0.00000 -0.00041 -0.00041 2.07643 R17 2.10350 0.00046 0.00000 0.00226 0.00226 2.10576 R18 2.13720 -0.00573 0.00000 -0.00785 -0.00793 2.12928 R19 2.86002 -0.00061 0.00000 0.00497 0.00506 2.86508 R20 4.93526 0.00174 0.00000 0.17673 0.17638 5.11164 R21 2.10431 -0.00001 0.00000 0.00336 0.00336 2.10766 R22 2.11773 0.00397 0.00000 -0.00553 -0.00553 2.11220 R23 2.70049 -0.01822 0.00000 -0.01587 -0.01609 2.68441 R24 2.32214 -0.01846 0.00000 -0.01553 -0.01537 2.30677 R25 2.66648 -0.01345 0.00000 -0.00839 -0.00853 2.65795 R26 2.30561 -0.00360 0.00000 -0.00128 -0.00128 2.30433 A1 1.93039 0.00218 0.00000 -0.01106 -0.01157 1.91883 A2 1.40208 -0.00034 0.00000 0.02967 0.03015 1.43224 A3 1.71227 -0.00198 0.00000 0.03431 0.03469 1.74695 A4 2.20332 -0.00089 0.00000 -0.00513 -0.00542 2.19790 A5 1.85841 0.00403 0.00000 0.00504 0.00502 1.86343 A6 2.17156 -0.00342 0.00000 -0.01960 -0.02118 2.15039 A7 1.39994 -0.00175 0.00000 0.02850 0.02872 1.42866 A8 1.62413 0.00060 0.00000 0.00432 0.00485 1.62898 A9 1.96562 -0.00290 0.00000 -0.01235 -0.01320 1.95242 A10 2.22937 -0.00242 0.00000 -0.01674 -0.01728 2.21210 A11 1.93928 0.00272 0.00000 0.01022 0.01013 1.94941 A12 2.07786 0.00063 0.00000 -0.00080 -0.00047 2.07739 A13 1.56958 -0.00256 0.00000 0.01242 0.01248 1.58206 A14 1.79269 0.00404 0.00000 0.01831 0.01861 1.81130 A15 1.71675 -0.00440 0.00000 0.00133 0.00105 1.71780 A16 2.07625 -0.00197 0.00000 -0.00783 -0.00800 2.06824 A17 2.10016 0.00368 0.00000 0.00025 -0.00024 2.09992 A18 2.03128 -0.00040 0.00000 -0.00548 -0.00539 2.02590 A19 1.74999 0.00613 0.00000 0.03581 0.03630 1.78628 A20 2.21488 -0.00087 0.00000 -0.01811 -0.01912 2.19575 A21 1.85390 0.00035 0.00000 -0.00448 -0.00495 1.84895 A22 1.63271 -0.00396 0.00000 0.01730 0.01773 1.65044 A23 1.86022 -0.00319 0.00000 0.00457 0.00425 1.86447 A24 2.06570 0.00112 0.00000 -0.01132 -0.01199 2.05371 A25 2.16158 -0.00086 0.00000 -0.00925 -0.00921 2.15237 A26 2.00958 0.00030 0.00000 0.00698 0.00690 2.01648 A27 2.10594 0.00040 0.00000 0.00216 0.00218 2.10812 A28 2.08778 -0.00192 0.00000 -0.00565 -0.00642 2.08137 A29 2.09834 0.00023 0.00000 -0.00191 -0.00153 2.09681 A30 2.07642 0.00142 0.00000 0.00762 0.00800 2.08442 A31 1.99234 0.00075 0.00000 0.00176 0.00227 1.99460 A32 1.92856 -0.00453 0.00000 -0.02326 -0.02310 1.90547 A33 1.86070 0.00106 0.00000 0.02487 0.02360 1.88431 A34 1.86149 0.00062 0.00000 0.00153 0.00094 1.86242 A35 1.99534 0.00029 0.00000 -0.00993 -0.00948 1.98586 A36 1.81791 0.00160 0.00000 0.00342 0.00413 1.82204 A37 2.56674 -0.00301 0.00000 -0.07034 -0.06967 2.49708 A38 1.81849 0.00058 0.00000 0.01792 0.01641 1.83489 A39 1.99977 -0.00032 0.00000 -0.00906 -0.00811 1.99166 A40 1.84314 0.00184 0.00000 0.00530 0.00474 1.84788 A41 2.01172 0.00026 0.00000 -0.01609 -0.01558 1.99614 A42 1.93010 -0.00337 0.00000 0.02407 0.02417 1.95427 A43 1.85469 0.00095 0.00000 -0.01849 -0.01858 1.83611 A44 1.89185 0.00324 0.00000 0.00807 0.00816 1.90001 A45 2.35302 0.00282 0.00000 -0.00256 -0.00283 2.35019 A46 2.01343 -0.00520 0.00000 -0.00096 -0.00099 2.01244 A47 1.90159 0.00365 0.00000 0.00486 0.00505 1.90664 A48 2.34180 -0.00100 0.00000 -0.00166 -0.00186 2.33994 A49 2.03967 -0.00269 0.00000 -0.00287 -0.00308 2.03660 A50 1.89857 -0.01097 0.00000 -0.01065 -0.01073 1.88784 A51 0.94442 0.00074 0.00000 -0.04102 -0.04036 0.90406 D1 -1.07417 -0.00006 0.00000 0.02742 0.02713 -1.04704 D2 2.97874 0.00239 0.00000 0.04709 0.04683 3.02557 D3 0.82668 0.00233 0.00000 0.04986 0.04923 0.87591 D4 1.11124 -0.00101 0.00000 0.03138 0.03084 1.14208 D5 -1.11904 0.00144 0.00000 0.05106 0.05054 -1.06850 D6 3.01209 0.00139 0.00000 0.05382 0.05295 3.06503 D7 -3.01285 -0.00428 0.00000 0.00941 0.00925 -3.00361 D8 1.04006 -0.00183 0.00000 0.02909 0.02895 1.06900 D9 -1.11201 -0.00189 0.00000 0.03185 0.03135 -1.08066 D10 -0.07981 0.00021 0.00000 -0.01568 -0.01596 -0.09578 D11 1.70732 -0.00028 0.00000 0.02940 0.02900 1.73632 D12 -2.01327 0.00123 0.00000 -0.03287 -0.03304 -2.04631 D13 -1.70378 -0.00062 0.00000 -0.04400 -0.04435 -1.74813 D14 0.08335 -0.00111 0.00000 0.00108 0.00062 0.08397 D15 2.64595 0.00041 0.00000 -0.06120 -0.06142 2.58453 D16 1.76260 0.00075 0.00000 0.02143 0.02131 1.78391 D17 -2.73345 0.00026 0.00000 0.06651 0.06628 -2.66717 D18 -0.17085 0.00177 0.00000 0.00423 0.00424 -0.16662 D19 2.19024 0.00245 0.00000 -0.01237 -0.01243 2.17781 D20 -0.69292 -0.00117 0.00000 -0.03589 -0.03601 -0.72893 D21 0.19391 -0.00031 0.00000 -0.01522 -0.01530 0.17861 D22 -2.68925 -0.00393 0.00000 -0.03874 -0.03888 -2.72813 D23 -2.63037 0.00047 0.00000 0.04542 0.04462 -2.58576 D24 0.76965 -0.00315 0.00000 0.02190 0.02104 0.79069 D25 -1.74900 0.00034 0.00000 -0.00325 -0.00336 -1.75236 D26 1.27465 -0.00123 0.00000 -0.00412 -0.00437 1.27029 D27 -0.24336 0.00027 0.00000 0.02847 0.02827 -0.21509 D28 2.78030 -0.00130 0.00000 0.02759 0.02726 2.80756 D29 2.60389 0.00416 0.00000 0.00050 0.00073 2.60462 D30 -0.65564 0.00260 0.00000 -0.00037 -0.00028 -0.65592 D31 -0.25388 -0.00353 0.00000 -0.07322 -0.07312 -0.32700 D32 1.96009 -0.00297 0.00000 -0.08618 -0.08602 1.87407 D33 -2.28830 -0.00079 0.00000 -0.11030 -0.10998 -2.39829 D34 1.28036 -0.00552 0.00000 -0.04105 -0.04120 1.23916 D35 -2.78886 -0.00496 0.00000 -0.05401 -0.05409 -2.84295 D36 -0.75406 -0.00277 0.00000 -0.07813 -0.07806 -0.83212 D37 -2.12680 -0.00263 0.00000 -0.06954 -0.06976 -2.19656 D38 0.08716 -0.00207 0.00000 -0.08250 -0.08265 0.00451 D39 2.12196 0.00012 0.00000 -0.10662 -0.10662 2.01534 D40 1.12597 0.00206 0.00000 0.01002 0.00994 1.13591 D41 -1.11693 0.00271 0.00000 0.01600 0.01548 -1.10145 D42 3.05449 0.00383 0.00000 0.02035 0.02032 3.07481 D43 -3.06732 -0.00012 0.00000 0.00748 0.00766 -3.05966 D44 0.97297 0.00052 0.00000 0.01347 0.01320 0.98617 D45 -1.13880 0.00165 0.00000 0.01782 0.01804 -1.12076 D46 -0.98028 -0.00086 0.00000 0.00753 0.00791 -0.97237 D47 3.06000 -0.00021 0.00000 0.01352 0.01345 3.07345 D48 0.94824 0.00091 0.00000 0.01787 0.01829 0.96653 D49 -1.33577 0.00571 0.00000 0.04547 0.04566 -1.29011 D50 1.58675 0.00451 0.00000 0.04677 0.04694 1.63369 D51 3.12305 0.00281 0.00000 0.01840 0.01837 3.14143 D52 -0.23762 0.00160 0.00000 0.01970 0.01966 -0.21796 D53 0.40361 -0.00056 0.00000 0.05442 0.05429 0.45789 D54 -2.95706 -0.00177 0.00000 0.05571 0.05557 -2.90149 D55 -2.16740 -0.00473 0.00000 -0.06074 -0.06094 -2.22834 D56 -0.06955 -0.00675 0.00000 -0.07466 -0.07495 -0.14450 D57 1.89542 -0.00648 0.00000 -0.06864 -0.06909 1.82633 D58 2.46031 0.00019 0.00000 -0.07619 -0.07620 2.38411 D59 -1.72503 -0.00182 0.00000 -0.09011 -0.09021 -1.81524 D60 0.23994 -0.00156 0.00000 -0.08409 -0.08435 0.15559 D61 -0.26958 -0.00269 0.00000 -0.04047 -0.04047 -0.31005 D62 1.82827 -0.00470 0.00000 -0.05439 -0.05448 1.77378 D63 -2.48995 -0.00444 0.00000 -0.04837 -0.04863 -2.53857 D64 0.09307 -0.00130 0.00000 0.00981 0.00985 0.10293 D65 -3.03056 0.00148 0.00000 -0.01432 -0.01415 -3.04471 D66 -1.76184 -0.00702 0.00000 -0.03009 -0.03036 -1.79220 D67 1.39772 -0.00423 0.00000 -0.05422 -0.05437 1.34335 D68 2.71428 -0.00069 0.00000 -0.04908 -0.04927 2.66501 D69 -0.40935 0.00209 0.00000 -0.07321 -0.07328 -0.48263 D70 -0.18365 -0.00036 0.00000 -0.00900 -0.00893 -0.19257 D71 -3.10892 0.00097 0.00000 -0.00911 -0.00902 -3.11794 D72 2.84410 -0.00196 0.00000 -0.01070 -0.01076 2.83334 D73 -0.08117 -0.00063 0.00000 -0.01081 -0.01085 -0.09202 D74 1.72141 -0.00234 0.00000 -0.00016 -0.00051 1.72090 D75 -2.38715 -0.00382 0.00000 -0.01143 -0.01119 -2.39834 D76 -0.27081 -0.00239 0.00000 -0.02037 -0.01955 -0.29036 D77 -0.99125 0.00416 0.00000 0.07302 0.07357 -0.91768 D78 3.08544 0.00395 0.00000 0.08151 0.08178 -3.11597 D79 0.98166 0.00511 0.00000 0.09883 0.09903 1.08069 D80 3.07335 0.00213 0.00000 0.05812 0.05862 3.13197 D81 0.86685 0.00192 0.00000 0.06661 0.06683 0.93368 D82 -1.23693 0.00308 0.00000 0.08393 0.08408 -1.15285 D83 1.04871 0.00023 0.00000 0.05911 0.05967 1.10838 D84 -1.15779 0.00002 0.00000 0.06760 0.06788 -1.08991 D85 3.02162 0.00119 0.00000 0.08492 0.08513 3.10675 D86 -1.86721 -0.00147 0.00000 0.03733 0.03728 -1.82993 D87 -0.13716 0.00109 0.00000 0.02332 0.02324 -0.11393 D88 2.80244 0.00498 0.00000 0.04111 0.04109 2.84353 D89 1.49491 0.00214 0.00000 0.04482 0.04448 1.53939 D90 -1.37498 -0.00266 0.00000 0.01917 0.01883 -1.35615 D91 0.02861 0.00084 0.00000 -0.02074 -0.02069 0.00792 D92 -3.12742 -0.00140 0.00000 -0.00134 -0.00139 -3.12881 Item Value Threshold Converged? Maximum Force 0.047213 0.000450 NO RMS Force 0.005601 0.000300 NO Maximum Displacement 0.156450 0.001800 NO RMS Displacement 0.038602 0.001200 NO Predicted change in Energy=-6.364106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287964 -0.593213 0.562016 2 6 0 0.560525 0.124659 2.642135 3 6 0 1.121490 1.792197 0.593879 4 6 0 0.147665 0.296746 -0.478362 5 1 0 0.200932 -1.524322 0.854882 6 1 0 0.985265 0.121188 -1.163602 7 6 0 1.774100 -0.075117 1.992679 8 1 0 2.394239 -0.967274 2.136522 9 6 0 2.100065 0.876069 1.013571 10 1 0 3.034022 0.767337 0.445014 11 1 0 1.391215 2.534675 -0.176356 12 1 0 -0.011865 -0.620445 3.204974 13 6 0 -0.007344 2.174016 1.514928 14 1 0 -0.239252 3.263854 1.528243 15 1 0 -0.947425 1.646754 1.186533 16 6 0 0.290506 1.595552 2.884357 17 1 0 -0.496623 1.794436 3.649097 18 1 0 1.232632 2.011951 3.318329 19 6 0 -1.735254 -0.334997 0.768285 20 6 0 -1.099217 0.910100 -1.044781 21 8 0 -2.205511 0.504434 -0.276755 22 8 0 -2.512678 -0.499975 1.694825 23 8 0 -1.327531 1.653622 -1.983922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358426 0.000000 3 C 2.770877 2.700133 0.000000 4 C 1.436727 3.152391 2.081924 0.000000 5 H 1.091675 2.458194 3.451788 2.257579 0.000000 6 H 2.260363 3.829367 2.428903 1.096334 2.719771 7 C 2.562680 1.390851 2.422685 2.981546 2.422732 8 H 3.132604 2.193277 3.407979 3.671847 2.600673 9 C 2.839961 2.363688 1.404650 2.524548 3.064924 10 H 3.591711 3.370247 2.174920 3.066780 3.666891 11 H 3.626089 3.800279 1.103308 2.577974 4.353812 12 H 2.657480 1.095261 3.731373 3.799165 2.526897 13 C 2.940127 2.406852 1.506115 2.742512 3.762544 14 H 3.976548 3.425631 2.211432 3.602763 4.855286 15 H 2.417098 2.590263 2.157035 2.406994 3.388869 16 C 3.243238 1.514962 2.444482 3.607656 3.722957 17 H 3.908258 2.218038 3.457261 4.437804 4.394130 18 H 4.086117 2.114435 2.735557 4.305107 4.431501 19 C 1.484543 2.998866 3.566000 2.344912 2.273941 20 C 2.345182 4.118861 2.897385 1.500583 3.350450 21 O 2.363334 4.039196 3.672229 2.370910 3.344760 22 O 2.498260 3.275995 4.435460 3.526320 3.019681 23 O 3.551164 5.225216 3.558365 2.506796 4.527066 6 7 8 9 10 6 H 0.000000 7 C 3.259280 0.000000 8 H 3.749770 1.095996 0.000000 9 C 2.559825 1.403447 2.178410 0.000000 10 H 2.683759 2.166195 2.505873 1.098798 0.000000 11 H 2.639009 3.415016 4.314987 2.160872 2.491666 12 H 4.541887 2.226367 2.655412 3.391467 4.338288 13 C 3.517655 2.908674 4.002709 2.525311 3.517580 14 H 4.315301 3.926578 5.020729 3.382131 4.256795 15 H 3.403789 3.319851 4.347682 3.148184 4.144291 16 C 4.363762 2.405676 3.398974 2.700370 3.763405 17 H 5.306395 3.375668 4.274577 3.812110 4.877144 18 H 4.870716 2.531084 3.409073 2.711932 3.612479 19 C 3.367717 3.725888 4.395970 4.029456 4.905674 20 C 2.231943 4.295669 5.084236 3.804389 4.395855 21 O 3.333831 4.617739 5.398845 4.510104 5.295543 22 O 4.559831 4.318065 4.948869 4.861584 5.825289 23 O 2.893148 5.331229 6.139929 4.619303 5.070343 11 12 13 14 15 11 H 0.000000 12 H 4.832888 0.000000 13 C 2.224069 3.265775 0.000000 14 H 2.468964 4.236851 1.114319 0.000000 15 H 2.848703 3.176407 1.126766 1.798134 0.000000 16 C 3.385481 2.259395 1.516137 2.214254 2.101832 17 H 4.329663 2.502775 2.222196 2.592962 2.507839 18 H 3.537119 2.913954 2.194552 2.634029 3.070923 19 C 4.347663 2.998166 3.136605 3.970804 2.173233 20 C 3.097686 4.646000 3.056433 3.591678 2.354669 21 O 4.131392 4.266131 3.290831 3.839087 2.242518 22 O 5.286852 2.923890 3.668690 4.400298 2.704962 23 O 3.381586 5.816098 3.775666 4.014038 3.193166 16 17 18 19 20 16 C 0.000000 17 H 1.115327 0.000000 18 H 1.117730 1.773991 0.000000 19 C 3.508344 3.790484 4.562809 0.000000 20 C 4.223660 4.814319 5.068365 2.289546 0.000000 21 O 4.172921 4.471769 5.197890 1.420526 1.406526 22 O 3.696493 3.626014 4.793004 1.220689 3.389930 23 O 5.130453 5.695712 5.898872 3.419866 1.219400 21 22 23 21 O 0.000000 22 O 2.233901 0.000000 23 O 2.237387 4.424446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221548 0.485154 -1.164845 2 6 0 -1.849317 0.992666 -0.156815 3 6 0 -0.911723 -1.467830 0.441178 4 6 0 0.586784 -0.874139 -0.876554 5 1 0 -0.300138 0.832494 -2.058686 6 1 0 0.455649 -1.729975 -1.549084 7 6 0 -2.277104 -0.050280 -0.971511 8 1 0 -2.793190 0.104081 -1.925992 9 6 0 -1.876578 -1.334312 -0.570883 10 1 0 -2.160261 -2.203176 -1.180764 11 1 0 -0.606082 -2.483018 0.746570 12 1 0 -1.792702 2.052992 -0.425331 13 6 0 -0.738672 -0.385511 1.474145 14 1 0 -0.619671 -0.761526 2.516334 15 1 0 0.188830 0.208367 1.236130 16 6 0 -1.873892 0.605562 1.307649 17 1 0 -1.834851 1.472110 2.008736 18 1 0 -2.871280 0.132154 1.482071 19 6 0 1.121181 1.350054 -0.360808 20 6 0 1.858370 -0.799725 -0.083283 21 8 0 2.149201 0.546707 0.201066 22 8 0 1.055509 2.490174 0.070349 23 8 0 2.641552 -1.631174 0.343631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2755936 0.8184521 0.6548618 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 468.6675816006 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.004389 -0.005398 0.012888 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.156367975346E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000561967 0.011931907 -0.021567319 2 6 0.007796695 0.006271840 0.007464631 3 6 0.007545860 0.006949432 0.003957635 4 6 -0.015580439 -0.027602670 0.009070264 5 1 -0.003423661 0.001658573 -0.000384467 6 1 -0.000020905 0.000145093 0.002766010 7 6 -0.002921945 -0.001362070 0.001790302 8 1 -0.001262523 -0.002342145 -0.001177406 9 6 0.002112994 0.006707476 -0.003779182 10 1 0.001110243 0.001755036 0.000040167 11 1 -0.003824723 -0.003189589 -0.002866192 12 1 0.003345945 -0.000813102 0.000918893 13 6 0.003295195 -0.004684866 0.003953149 14 1 0.006685093 0.001508545 0.000786078 15 1 -0.002933445 0.013962838 0.001184464 16 6 -0.007791421 -0.011010617 -0.002279007 17 1 -0.005700095 -0.002916009 -0.004783504 18 1 0.003104977 0.006264483 0.000881241 19 6 0.008723046 0.009160775 0.001538833 20 6 0.004054205 0.000757017 0.007690213 21 8 0.000795523 -0.003820090 -0.001091828 22 8 -0.004085380 -0.008645236 -0.003593504 23 8 -0.000463271 -0.000686619 -0.000519471 ------------------------------------------------------------------- Cartesian Forces: Max 0.027602670 RMS 0.006693643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020456270 RMS 0.002665966 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05921 -0.01008 0.00845 0.00972 0.01140 Eigenvalues --- 0.01401 0.01711 0.02058 0.02119 0.02348 Eigenvalues --- 0.02862 0.03001 0.03179 0.03432 0.03701 Eigenvalues --- 0.04143 0.04589 0.04930 0.05835 0.06433 Eigenvalues --- 0.06728 0.07013 0.07199 0.07660 0.08281 Eigenvalues --- 0.08414 0.09354 0.10074 0.10714 0.10916 Eigenvalues --- 0.11546 0.13017 0.14054 0.15471 0.15704 Eigenvalues --- 0.16038 0.17932 0.19962 0.20843 0.22525 Eigenvalues --- 0.24994 0.26054 0.28419 0.30909 0.32447 Eigenvalues --- 0.33795 0.34077 0.34217 0.34308 0.34350 Eigenvalues --- 0.34425 0.34608 0.35156 0.35779 0.35812 Eigenvalues --- 0.36228 0.39698 0.40307 0.49361 0.69100 Eigenvalues --- 0.70425 0.87815 1.094561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.54152 0.49457 -0.18060 0.17172 -0.16444 D30 D36 R20 D34 R9 1 0.15770 -0.15653 0.14568 -0.13941 -0.13133 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.10549 0.54152 0.01130 -0.05921 2 R2 -0.06326 0.00095 0.00742 -0.01008 3 R3 0.00776 0.00261 0.00558 0.00845 4 R4 -0.02906 -0.01942 0.00241 0.00972 5 R5 0.06397 -0.09644 -0.00185 0.01140 6 R6 0.00746 -0.00172 -0.00061 0.01401 7 R7 0.00963 -0.01930 -0.00165 0.01711 8 R8 -0.08295 0.49457 0.00175 0.02058 9 R9 0.01126 -0.13133 -0.00149 0.02119 10 R10 0.00770 -0.00634 -0.00089 0.02348 11 R11 0.00375 -0.04001 -0.00042 0.02862 12 R12 0.00789 -0.00052 -0.00112 0.03001 13 R13 -0.00213 0.00626 -0.00069 0.03179 14 R14 0.00398 -0.00242 0.00071 0.03432 15 R15 -0.04408 0.09294 0.00092 0.03701 16 R16 0.00407 -0.00294 0.00047 0.04143 17 R17 0.00817 -0.00307 0.00049 0.04589 18 R18 0.01817 0.00495 -0.00015 0.04930 19 R19 -0.00098 -0.01073 0.00085 0.05835 20 R20 0.60832 0.14568 0.00095 0.06433 21 R21 0.00820 0.00080 -0.00042 0.06728 22 R22 0.00848 -0.00306 0.00009 0.07013 23 R23 -0.01445 0.00024 -0.00030 0.07199 24 R24 -0.02944 -0.05276 -0.00112 0.07660 25 R25 -0.01562 0.00785 0.00091 0.08281 26 R26 -0.00652 -0.00376 0.00056 0.08414 27 A1 -0.07335 -0.00856 -0.00063 0.09354 28 A2 0.06201 -0.09343 -0.00274 0.10074 29 A3 0.03523 -0.03557 0.00197 0.10714 30 A4 -0.00839 0.04838 0.00248 0.10916 31 A5 0.04778 0.00355 0.00128 0.11546 32 A6 -0.05572 0.00634 0.00397 0.13017 33 A7 0.00950 -0.10238 0.00360 0.14054 34 A8 -0.03548 -0.03022 0.00289 0.15471 35 A9 -0.00585 -0.03199 -0.00231 0.15704 36 A10 0.04119 -0.00411 0.00035 0.16038 37 A11 -0.06227 0.04689 0.00484 0.17932 38 A12 0.03344 0.00937 0.00162 0.19962 39 A13 -0.02584 -0.04278 0.00557 0.20843 40 A14 0.09971 -0.05831 0.00178 0.22525 41 A15 0.00472 -0.01230 -0.00039 0.24994 42 A16 -0.00805 0.03590 0.00661 0.26054 43 A17 -0.01240 0.00560 0.01139 0.28419 44 A18 -0.01415 0.00896 -0.00381 0.30909 45 A19 0.13946 -0.04398 0.00667 0.32447 46 A20 -0.01682 0.04571 0.00057 0.33795 47 A21 -0.02898 0.01244 -0.00186 0.34077 48 A22 -0.03486 -0.04915 -0.00097 0.34217 49 A23 0.01157 -0.03379 -0.00110 0.34308 50 A24 -0.02481 0.02346 -0.00123 0.34350 51 A25 -0.05307 0.01220 -0.00212 0.34425 52 A26 0.05834 0.02172 -0.00399 0.34608 53 A27 -0.00173 -0.03083 0.00349 0.35156 54 A28 -0.00215 0.01553 0.00168 0.35779 55 A29 -0.00530 0.01754 0.00039 0.35812 56 A30 0.00612 -0.03324 -0.00059 0.36228 57 A31 0.05276 -0.00848 -0.01006 0.39698 58 A32 -0.04286 -0.00498 -0.00484 0.40307 59 A33 0.01647 0.01848 -0.01724 0.49361 60 A34 -0.01469 0.00140 -0.00089 0.69100 61 A35 -0.00021 -0.02759 -0.00457 0.70425 62 A36 -0.02175 0.02420 -0.00107 0.87815 63 A37 -0.09378 0.01108 -0.01087 1.09456 64 A38 0.08627 0.02992 0.000001000.00000 65 A39 0.01198 -0.01073 0.000001000.00000 66 A40 -0.16380 0.00084 0.000001000.00000 67 A41 0.05430 -0.00493 0.000001000.00000 68 A42 0.11074 0.00229 0.000001000.00000 69 A43 -0.11225 -0.01735 0.000001000.00000 70 A44 -0.03375 -0.00634 0.000001000.00000 71 A45 0.04998 0.01280 0.000001000.00000 72 A46 -0.01184 -0.00339 0.000001000.00000 73 A47 0.00287 -0.02467 0.000001000.00000 74 A48 0.01223 0.00803 0.000001000.00000 75 A49 -0.01507 0.01663 0.000001000.00000 76 A50 0.00694 0.01777 0.000001000.00000 77 A51 -0.03304 0.03454 0.000001000.00000 78 D1 0.06007 -0.01333 0.000001000.00000 79 D2 0.01396 -0.01673 0.000001000.00000 80 D3 -0.00343 -0.00104 0.000001000.00000 81 D4 0.06620 0.00523 0.000001000.00000 82 D5 0.02009 0.00184 0.000001000.00000 83 D6 0.00270 0.01753 0.000001000.00000 84 D7 0.01527 0.00211 0.000001000.00000 85 D8 -0.03083 -0.00128 0.000001000.00000 86 D9 -0.04823 0.01441 0.000001000.00000 87 D10 -0.00558 0.01366 0.000001000.00000 88 D11 0.05426 -0.06660 0.000001000.00000 89 D12 -0.06321 0.06375 0.000001000.00000 90 D13 -0.02748 0.12163 0.000001000.00000 91 D14 0.03237 0.04137 0.000001000.00000 92 D15 -0.08510 0.17172 0.000001000.00000 93 D16 0.02597 -0.02919 0.000001000.00000 94 D17 0.08581 -0.10945 0.000001000.00000 95 D18 -0.03166 0.02090 0.000001000.00000 96 D19 -0.02719 -0.02988 0.000001000.00000 97 D20 -0.04711 -0.04604 0.000001000.00000 98 D21 0.02276 -0.00701 0.000001000.00000 99 D22 0.00284 -0.02317 0.000001000.00000 100 D23 0.06216 -0.16444 0.000001000.00000 101 D24 0.04224 -0.18060 0.000001000.00000 102 D25 0.00766 0.05775 0.000001000.00000 103 D26 0.04189 0.08503 0.000001000.00000 104 D27 -0.03681 -0.05657 0.000001000.00000 105 D28 -0.00258 -0.02930 0.000001000.00000 106 D29 0.01012 0.13042 0.000001000.00000 107 D30 0.04435 0.15770 0.000001000.00000 108 D31 -0.07591 -0.02794 0.000001000.00000 109 D32 0.06632 -0.01887 0.000001000.00000 110 D33 -0.16674 -0.04507 0.000001000.00000 111 D34 -0.09219 -0.13941 0.000001000.00000 112 D35 0.05004 -0.13034 0.000001000.00000 113 D36 -0.18302 -0.15653 0.000001000.00000 114 D37 -0.04587 0.02795 0.000001000.00000 115 D38 0.09636 0.03702 0.000001000.00000 116 D39 -0.13670 0.01083 0.000001000.00000 117 D40 -0.00477 -0.00657 0.000001000.00000 118 D41 -0.01322 -0.02619 0.000001000.00000 119 D42 0.02433 -0.02269 0.000001000.00000 120 D43 -0.00541 0.00957 0.000001000.00000 121 D44 -0.01386 -0.01005 0.000001000.00000 122 D45 0.02369 -0.00656 0.000001000.00000 123 D46 0.01198 -0.00335 0.000001000.00000 124 D47 0.00352 -0.02297 0.000001000.00000 125 D48 0.04107 -0.01947 0.000001000.00000 126 D49 0.10958 -0.04460 0.000001000.00000 127 D50 0.10341 -0.04962 0.000001000.00000 128 D51 0.01093 0.04075 0.000001000.00000 129 D52 0.00475 0.03573 0.000001000.00000 130 D53 0.09824 -0.08377 0.000001000.00000 131 D54 0.09206 -0.08879 0.000001000.00000 132 D55 -0.13075 0.01739 0.000001000.00000 133 D56 -0.14562 0.01008 0.000001000.00000 134 D57 -0.18398 0.04544 0.000001000.00000 135 D58 -0.10061 0.07398 0.000001000.00000 136 D59 -0.11548 0.06668 0.000001000.00000 137 D60 -0.15384 0.10203 0.000001000.00000 138 D61 -0.01685 -0.05447 0.000001000.00000 139 D62 -0.03172 -0.06177 0.000001000.00000 140 D63 -0.07009 -0.02642 0.000001000.00000 141 D64 0.02783 -0.03206 0.000001000.00000 142 D65 0.03500 -0.03493 0.000001000.00000 143 D66 -0.12096 0.02564 0.000001000.00000 144 D67 -0.11379 0.02277 0.000001000.00000 145 D68 -0.07464 0.09580 0.000001000.00000 146 D69 -0.06747 0.09293 0.000001000.00000 147 D70 -0.02291 -0.06441 0.000001000.00000 148 D71 -0.01534 -0.06578 0.000001000.00000 149 D72 0.00644 -0.03482 0.000001000.00000 150 D73 0.01401 -0.03619 0.000001000.00000 151 D74 -0.07534 0.01416 0.000001000.00000 152 D75 -0.04591 0.00176 0.000001000.00000 153 D76 -0.06409 -0.01709 0.000001000.00000 154 D77 0.09506 -0.01174 0.000001000.00000 155 D78 -0.02148 -0.01731 0.000001000.00000 156 D79 0.00380 0.00731 0.000001000.00000 157 D80 0.01175 0.00535 0.000001000.00000 158 D81 -0.10479 -0.00023 0.000001000.00000 159 D82 -0.07950 0.02440 0.000001000.00000 160 D83 0.04288 0.00258 0.000001000.00000 161 D84 -0.07366 -0.00300 0.000001000.00000 162 D85 -0.04837 0.02162 0.000001000.00000 163 D86 0.15280 -0.04761 0.000001000.00000 164 D87 0.00054 -0.01405 0.000001000.00000 165 D88 0.02629 0.00118 0.000001000.00000 166 D89 0.05869 -0.00058 0.000001000.00000 167 D90 0.03928 -0.01740 0.000001000.00000 168 D91 -0.01618 0.02827 0.000001000.00000 169 D92 -0.02204 0.03058 0.000001000.00000 RFO step: Lambda0=2.081940963D-03 Lambda=-1.52787650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.04383309 RMS(Int)= 0.00188862 Iteration 2 RMS(Cart)= 0.00163360 RMS(Int)= 0.00065900 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00065898 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45678 0.00758 0.00000 -0.12619 -0.12594 4.33084 R2 2.71502 -0.02046 0.00000 0.00295 0.00298 2.71800 R3 2.06297 -0.00305 0.00000 -0.00276 -0.00276 2.06021 R4 2.80538 -0.00417 0.00000 -0.00331 -0.00418 2.80120 R5 2.62833 -0.00148 0.00000 0.02081 0.02110 2.64943 R6 2.06974 -0.00072 0.00000 -0.00001 -0.00001 2.06973 R7 2.86286 -0.00286 0.00000 -0.01597 -0.01517 2.84769 R8 3.93427 0.01017 0.00000 -0.11772 -0.11792 3.81634 R9 2.65440 -0.00327 0.00000 0.02408 0.02360 2.67801 R10 2.08495 -0.00108 0.00000 -0.00016 -0.00016 2.08479 R11 2.84614 0.00054 0.00000 0.00302 0.00317 2.84931 R12 2.07177 -0.00177 0.00000 0.00199 0.00199 2.07376 R13 2.83569 -0.00475 0.00000 0.00009 -0.00012 2.83557 R14 2.07113 0.00104 0.00000 0.00271 0.00271 2.07384 R15 2.65213 0.00366 0.00000 -0.02222 -0.02253 2.62960 R16 2.07643 0.00075 0.00000 0.00093 0.00093 2.07736 R17 2.10576 0.00009 0.00000 0.00388 0.00388 2.10964 R18 2.12928 -0.00127 0.00000 -0.00197 -0.00119 2.12809 R19 2.86508 -0.00389 0.00000 0.00696 0.00669 2.87178 R20 5.11164 0.00441 0.00000 0.18769 0.18836 5.30000 R21 2.10766 0.00022 0.00000 0.00437 0.00437 2.11204 R22 2.11220 0.00529 0.00000 -0.00336 -0.00336 2.10884 R23 2.68441 -0.00572 0.00000 0.00361 0.00364 2.68805 R24 2.30677 -0.00028 0.00000 0.01069 0.00961 2.31638 R25 2.65795 -0.00476 0.00000 0.00265 0.00239 2.66034 R26 2.30433 0.00007 0.00000 0.00263 0.00263 2.30696 A1 1.91883 0.00124 0.00000 -0.00419 -0.00501 1.91381 A2 1.43224 0.00021 0.00000 0.01030 0.01059 1.44283 A3 1.74695 -0.00124 0.00000 0.02728 0.02799 1.77495 A4 2.19790 -0.00062 0.00000 -0.00512 -0.00505 2.19285 A5 1.86343 0.00194 0.00000 0.00198 0.00184 1.86526 A6 2.15039 -0.00159 0.00000 -0.01083 -0.01148 2.13891 A7 1.42866 0.00015 0.00000 0.05098 0.05065 1.47931 A8 1.62898 0.00053 0.00000 -0.00115 -0.00025 1.62874 A9 1.95242 -0.00248 0.00000 -0.01477 -0.01523 1.93719 A10 2.21210 -0.00140 0.00000 -0.01713 -0.01786 2.19424 A11 1.94941 0.00140 0.00000 0.00840 0.00823 1.95764 A12 2.07739 0.00042 0.00000 -0.00343 -0.00336 2.07402 A13 1.58206 -0.00032 0.00000 0.03287 0.03270 1.61476 A14 1.81130 0.00138 0.00000 -0.01151 -0.01159 1.79971 A15 1.71780 -0.00212 0.00000 0.01100 0.01153 1.72934 A16 2.06824 -0.00120 0.00000 -0.00588 -0.00569 2.06255 A17 2.09992 0.00126 0.00000 -0.00627 -0.00725 2.09267 A18 2.02590 0.00044 0.00000 -0.00251 -0.00244 2.02345 A19 1.78628 0.00231 0.00000 0.01531 0.01533 1.80162 A20 2.19575 -0.00047 0.00000 -0.01408 -0.01453 2.18122 A21 1.84895 0.00086 0.00000 0.00119 0.00133 1.85028 A22 1.65044 -0.00122 0.00000 0.02713 0.02744 1.67789 A23 1.86447 -0.00210 0.00000 -0.01977 -0.01993 1.84454 A24 2.05371 0.00017 0.00000 -0.00426 -0.00436 2.04935 A25 2.15237 -0.00098 0.00000 -0.01462 -0.01451 2.13786 A26 2.01648 0.00006 0.00000 0.00363 0.00334 2.01982 A27 2.10812 0.00081 0.00000 0.00870 0.00866 2.11679 A28 2.08137 -0.00140 0.00000 -0.00956 -0.01059 2.07078 A29 2.09681 -0.00019 0.00000 -0.00752 -0.00710 2.08971 A30 2.08442 0.00148 0.00000 0.01530 0.01584 2.10026 A31 1.99460 -0.00043 0.00000 -0.01808 -0.01811 1.97650 A32 1.90547 -0.00047 0.00000 0.00922 0.01133 1.91680 A33 1.88431 0.00038 0.00000 0.02643 0.02466 1.90897 A34 1.86242 -0.00002 0.00000 -0.00539 -0.00631 1.85611 A35 1.98586 0.00076 0.00000 -0.01857 -0.01707 1.96879 A36 1.82204 -0.00027 0.00000 0.00913 0.00776 1.82980 A37 2.49708 -0.00162 0.00000 -0.07880 -0.07811 2.41897 A38 1.83489 0.00236 0.00000 0.00953 0.00763 1.84253 A39 1.99166 -0.00006 0.00000 -0.01451 -0.01306 1.97860 A40 1.84788 0.00049 0.00000 0.01144 0.01085 1.85873 A41 1.99614 -0.00166 0.00000 -0.01375 -0.01363 1.98251 A42 1.95427 -0.00361 0.00000 0.01700 0.01767 1.97194 A43 1.83611 0.00237 0.00000 -0.00716 -0.00730 1.82881 A44 1.90001 0.00064 0.00000 0.00035 0.00042 1.90043 A45 2.35019 0.00176 0.00000 0.00635 0.00476 2.35494 A46 2.01244 -0.00188 0.00000 0.00696 0.00624 2.01868 A47 1.90664 0.00131 0.00000 -0.00047 -0.00084 1.90579 A48 2.33994 -0.00025 0.00000 0.00024 0.00011 2.34005 A49 2.03660 -0.00105 0.00000 0.00042 0.00028 2.03687 A50 1.88784 -0.00461 0.00000 0.00013 0.00024 1.88808 A51 0.90406 -0.00034 0.00000 -0.05027 -0.04726 0.85680 D1 -1.04704 0.00034 0.00000 0.04128 0.04115 -1.00589 D2 3.02557 0.00183 0.00000 0.06017 0.05982 3.08538 D3 0.87591 0.00191 0.00000 0.06952 0.06864 0.94455 D4 1.14208 -0.00014 0.00000 0.03901 0.03898 1.18106 D5 -1.06850 0.00135 0.00000 0.05790 0.05764 -1.01086 D6 3.06503 0.00143 0.00000 0.06725 0.06646 3.13149 D7 -3.00361 -0.00167 0.00000 0.02784 0.02775 -2.97586 D8 1.06900 -0.00018 0.00000 0.04672 0.04641 1.11541 D9 -1.08066 -0.00010 0.00000 0.05608 0.05523 -1.02542 D10 -0.09578 -0.00005 0.00000 -0.02698 -0.02742 -0.12320 D11 1.73632 0.00003 0.00000 0.01478 0.01429 1.75061 D12 -2.04631 0.00104 0.00000 -0.01175 -0.01206 -2.05836 D13 -1.74813 -0.00101 0.00000 -0.03509 -0.03531 -1.78343 D14 0.08397 -0.00093 0.00000 0.00667 0.00641 0.09038 D15 2.58453 0.00009 0.00000 -0.01986 -0.01994 2.56459 D16 1.78391 -0.00002 0.00000 0.00347 0.00346 1.78737 D17 -2.66717 0.00006 0.00000 0.04523 0.04517 -2.62200 D18 -0.16662 0.00108 0.00000 0.01870 0.01882 -0.14780 D19 2.17781 0.00148 0.00000 -0.00531 -0.00582 2.17199 D20 -0.72893 -0.00113 0.00000 -0.08305 -0.08393 -0.81286 D21 0.17861 -0.00001 0.00000 -0.01263 -0.01274 0.16587 D22 -2.72813 -0.00263 0.00000 -0.09037 -0.09085 -2.81898 D23 -2.58576 0.00071 0.00000 0.02315 0.02289 -2.56286 D24 0.79069 -0.00191 0.00000 -0.05459 -0.05522 0.73547 D25 -1.75236 -0.00006 0.00000 -0.00410 -0.00406 -1.75642 D26 1.27029 -0.00100 0.00000 -0.02519 -0.02510 1.24519 D27 -0.21509 0.00095 0.00000 0.03567 0.03512 -0.17997 D28 2.80756 0.00002 0.00000 0.01457 0.01408 2.82164 D29 2.60462 0.00255 0.00000 -0.00708 -0.00738 2.59724 D30 -0.65592 0.00162 0.00000 -0.02818 -0.02842 -0.68434 D31 -0.32700 -0.00239 0.00000 -0.08107 -0.08009 -0.40709 D32 1.87407 -0.00278 0.00000 -0.10110 -0.10031 1.77375 D33 -2.39829 0.00037 0.00000 -0.11023 -0.10928 -2.50757 D34 1.23916 -0.00265 0.00000 -0.02504 -0.02478 1.21439 D35 -2.84295 -0.00304 0.00000 -0.04507 -0.04501 -2.88796 D36 -0.83212 0.00012 0.00000 -0.05420 -0.05398 -0.88610 D37 -2.19656 -0.00158 0.00000 -0.06717 -0.06724 -2.26380 D38 0.00451 -0.00197 0.00000 -0.08720 -0.08747 -0.08296 D39 2.01534 0.00119 0.00000 -0.09633 -0.09644 1.91890 D40 1.13591 0.00134 0.00000 0.01953 0.01962 1.15554 D41 -1.10145 0.00162 0.00000 0.02100 0.02064 -1.08081 D42 3.07481 0.00250 0.00000 0.02015 0.02014 3.09495 D43 -3.05966 0.00021 0.00000 0.02113 0.02126 -3.03840 D44 0.98617 0.00048 0.00000 0.02260 0.02228 1.00845 D45 -1.12076 0.00136 0.00000 0.02176 0.02177 -1.09898 D46 -0.97237 0.00034 0.00000 0.01890 0.01919 -0.95318 D47 3.07345 0.00062 0.00000 0.02037 0.02021 3.09366 D48 0.96653 0.00149 0.00000 0.01952 0.01970 0.98623 D49 -1.29011 0.00271 0.00000 0.03228 0.03198 -1.25813 D50 1.63369 0.00235 0.00000 0.02493 0.02461 1.65830 D51 3.14143 0.00151 0.00000 0.02783 0.02775 -3.11401 D52 -0.21796 0.00115 0.00000 0.02048 0.02038 -0.19758 D53 0.45789 0.00020 0.00000 0.06395 0.06389 0.52178 D54 -2.90149 -0.00016 0.00000 0.05660 0.05652 -2.84498 D55 -2.22834 -0.00306 0.00000 -0.07689 -0.07712 -2.30546 D56 -0.14450 -0.00371 0.00000 -0.08900 -0.08897 -0.23347 D57 1.82633 -0.00406 0.00000 -0.06011 -0.06064 1.76569 D58 2.38411 -0.00167 0.00000 -0.12090 -0.12095 2.26316 D59 -1.81524 -0.00231 0.00000 -0.13301 -0.13280 -1.94804 D60 0.15559 -0.00267 0.00000 -0.10412 -0.10447 0.05111 D61 -0.31005 -0.00252 0.00000 -0.08480 -0.08481 -0.39486 D62 1.77378 -0.00317 0.00000 -0.09691 -0.09666 1.67712 D63 -2.53857 -0.00352 0.00000 -0.06802 -0.06833 -2.60691 D64 0.10293 -0.00140 0.00000 -0.01948 -0.01956 0.08337 D65 -3.04471 0.00089 0.00000 0.02176 0.02178 -3.02293 D66 -1.79220 -0.00350 0.00000 -0.02915 -0.02921 -1.82141 D67 1.34335 -0.00121 0.00000 0.01208 0.01214 1.35548 D68 2.66501 -0.00078 0.00000 -0.04793 -0.04819 2.61682 D69 -0.48263 0.00150 0.00000 -0.00670 -0.00684 -0.48947 D70 -0.19257 0.00021 0.00000 0.00368 0.00341 -0.18916 D71 -3.11794 0.00077 0.00000 0.01383 0.01375 -3.10419 D72 2.83334 -0.00083 0.00000 -0.01855 -0.01906 2.81428 D73 -0.09202 -0.00027 0.00000 -0.00840 -0.00872 -0.10074 D74 1.72090 -0.00140 0.00000 -0.05277 -0.05164 1.66925 D75 -2.39834 -0.00222 0.00000 -0.07259 -0.07085 -2.46920 D76 -0.29036 -0.00150 0.00000 -0.09190 -0.08957 -0.37993 D77 -0.91768 0.00298 0.00000 0.08234 0.08272 -0.83496 D78 -3.11597 0.00237 0.00000 0.10286 0.10261 -3.01336 D79 1.08069 0.00316 0.00000 0.10943 0.10894 1.18963 D80 3.13197 0.00267 0.00000 0.09892 0.09985 -3.05137 D81 0.93368 0.00207 0.00000 0.11944 0.11974 1.05341 D82 -1.15285 0.00285 0.00000 0.12601 0.12607 -1.02678 D83 1.10838 0.00249 0.00000 0.10906 0.11119 1.21957 D84 -1.08991 0.00188 0.00000 0.12958 0.13108 -0.95883 D85 3.10675 0.00266 0.00000 0.13615 0.13741 -3.03903 D86 -1.82993 0.00128 0.00000 0.12002 0.12014 -1.70978 D87 -0.11393 -0.00030 0.00000 0.00035 0.00038 -0.11355 D88 2.84353 0.00223 0.00000 0.06142 0.06159 2.90512 D89 1.53939 0.00170 0.00000 0.09364 0.09347 1.63286 D90 -1.35615 -0.00132 0.00000 0.01284 0.01202 -1.34413 D91 0.00792 0.00144 0.00000 0.01157 0.01160 0.01952 D92 -3.12881 -0.00040 0.00000 -0.02158 -0.02165 3.13273 Item Value Threshold Converged? Maximum Force 0.020456 0.000450 NO RMS Force 0.002666 0.000300 NO Maximum Displacement 0.167639 0.001800 NO RMS Displacement 0.043511 0.001200 NO Predicted change in Energy=-8.126468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298948 -0.575499 0.606670 2 6 0 0.575689 0.113717 2.609729 3 6 0 1.111440 1.766395 0.556001 4 6 0 0.150874 0.297978 -0.443765 5 1 0 0.164649 -1.521050 0.888776 6 1 0 0.969441 0.075122 -1.139856 7 6 0 1.816562 -0.053838 1.979009 8 1 0 2.445818 -0.938128 2.141547 9 6 0 2.128155 0.884671 1.000005 10 1 0 3.066394 0.804684 0.432779 11 1 0 1.359838 2.489617 -0.239203 12 1 0 0.039611 -0.652440 3.179995 13 6 0 0.007032 2.175128 1.497625 14 1 0 -0.150541 3.279554 1.538917 15 1 0 -0.969256 1.728142 1.158141 16 6 0 0.259611 1.564640 2.866176 17 1 0 -0.582894 1.714391 3.585120 18 1 0 1.151502 1.997504 3.378529 19 6 0 -1.743611 -0.306245 0.801000 20 6 0 -1.084325 0.934020 -1.010592 21 8 0 -2.200187 0.537139 -0.249532 22 8 0 -2.551956 -0.523815 1.696414 23 8 0 -1.302904 1.660558 -1.966992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291779 0.000000 3 C 2.734270 2.690013 0.000000 4 C 1.438303 3.088404 2.019522 0.000000 5 H 1.090216 2.408961 3.437215 2.254931 0.000000 6 H 2.254434 3.770400 2.399270 1.097388 2.703849 7 C 2.575039 1.402016 2.415657 2.961102 2.463764 8 H 3.165610 2.196123 3.407193 3.671316 2.667014 9 C 2.859657 2.365530 1.417140 2.517602 3.107285 10 H 3.641521 3.379372 2.182182 3.086315 3.746612 11 H 3.586364 3.791596 1.103223 2.511318 4.334312 12 H 2.596640 1.095253 3.726248 3.747973 2.453528 13 C 2.907469 2.410303 1.507792 2.704326 3.749303 14 H 3.968948 3.420025 2.201902 3.593282 4.854670 15 H 2.461746 2.664644 2.166410 2.422016 3.451890 16 C 3.161890 1.506933 2.470471 3.545696 3.666144 17 H 3.767677 2.203602 3.471173 4.333192 4.277519 18 H 4.050599 2.114537 2.832257 4.301113 4.421874 19 C 1.482334 2.971031 3.536550 2.345975 2.263827 20 C 2.347552 4.066358 2.822844 1.500520 3.345878 21 O 2.363420 4.007512 3.623097 2.371162 3.335317 22 O 2.503249 3.320054 4.468341 3.544149 3.004446 23 O 3.554099 5.183455 3.493674 2.508050 4.520149 6 7 8 9 10 6 H 0.000000 7 C 3.234434 0.000000 8 H 3.738177 1.097429 0.000000 9 C 2.564565 1.391524 2.174081 0.000000 10 H 2.720782 2.165633 2.518412 1.099289 0.000000 11 H 2.606409 3.405617 4.312396 2.168363 2.490561 12 H 4.478285 2.226712 2.636252 3.387784 4.339564 13 C 3.506075 2.911086 4.006829 2.532206 3.517345 14 H 4.324184 3.895470 4.989298 3.349380 4.206804 15 H 3.431007 3.407353 4.442838 3.214094 4.203022 16 C 4.332530 2.414671 3.401241 2.726978 3.791699 17 H 5.236635 3.385797 4.277016 3.836802 4.907355 18 H 4.913705 2.570791 3.438505 2.801718 3.710401 19 C 3.357531 3.758490 4.443834 4.055670 4.950344 20 C 2.229881 4.281206 5.089482 3.790114 4.396422 21 O 3.324557 4.631406 5.429460 4.518480 5.317331 22 O 4.561073 4.402804 5.034634 4.936827 5.909953 23 O 2.891594 5.314240 6.138907 4.601873 5.057884 11 12 13 14 15 11 H 0.000000 12 H 4.827673 0.000000 13 C 2.223862 3.290375 0.000000 14 H 2.463120 4.264958 1.116374 0.000000 15 H 2.820832 3.282205 1.126136 1.795038 0.000000 16 C 3.421909 2.249961 1.519678 2.206982 2.110504 17 H 4.358972 2.480630 2.217640 2.612205 2.457578 18 H 3.656988 2.880611 2.208882 2.592902 3.082254 19 C 4.304679 2.993217 3.115646 3.992537 2.205880 20 C 2.998142 4.619643 3.003759 3.587964 2.312418 21 O 4.060302 4.265378 3.256898 3.862698 2.217031 22 O 5.303726 2.988943 3.724544 4.500801 2.804637 23 O 3.280669 5.800326 3.739558 4.029949 3.143620 16 17 18 19 20 16 C 0.000000 17 H 1.117641 0.000000 18 H 1.115950 1.769453 0.000000 19 C 3.431918 3.630642 4.509168 0.000000 20 C 4.151286 4.688389 5.039276 2.292331 0.000000 21 O 4.100488 4.325057 5.150661 1.422455 1.407790 22 O 3.692546 3.529020 4.785620 1.225774 3.406920 23 O 5.080371 5.598863 5.891709 3.424079 1.220793 21 22 23 21 O 0.000000 22 O 2.244119 0.000000 23 O 2.239834 4.444340 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194818 0.503106 -1.139597 2 6 0 -1.813892 1.008038 -0.158588 3 6 0 -0.898339 -1.452440 0.427911 4 6 0 0.531227 -0.869883 -0.874178 5 1 0 -0.307717 0.872616 -2.033740 6 1 0 0.392535 -1.699157 -1.579394 7 6 0 -2.312536 -0.046883 -0.935854 8 1 0 -2.860800 0.118578 -1.872005 9 6 0 -1.922870 -1.323558 -0.542660 10 1 0 -2.241232 -2.203540 -1.119475 11 1 0 -0.577058 -2.468195 0.714476 12 1 0 -1.769586 2.059771 -0.461034 13 6 0 -0.716373 -0.383173 1.475286 14 1 0 -0.662473 -0.788562 2.514057 15 1 0 0.251668 0.164245 1.298053 16 6 0 -1.796565 0.672981 1.310522 17 1 0 -1.652888 1.565917 1.967138 18 1 0 -2.816466 0.296030 1.561632 19 6 0 1.132745 1.336244 -0.349986 20 6 0 1.808359 -0.838432 -0.087093 21 8 0 2.145410 0.499006 0.194919 22 8 0 1.145350 2.501268 0.030912 23 8 0 2.584812 -1.694487 0.306133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2690747 0.8307447 0.6563654 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 469.2079303807 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.001574 -0.006850 0.010677 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.231223967450E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.000738500 0.009305424 0.001528891 2 6 -0.000461282 0.000469129 -0.002005906 3 6 -0.005449945 -0.003132711 -0.004052205 4 6 -0.001860052 -0.002420509 0.008613237 5 1 -0.003258508 -0.001389072 -0.002611256 6 1 -0.000996082 -0.001739685 0.000973748 7 6 0.002665646 -0.000452271 -0.002287031 8 1 -0.000238564 -0.000444372 0.000320139 9 6 0.003262094 0.000655544 0.000004070 10 1 0.000720146 0.001644000 0.000651182 11 1 -0.002575841 -0.001481941 -0.001558939 12 1 0.003136539 -0.001179466 0.001755541 13 6 0.003947168 -0.000239633 0.006776646 14 1 0.006082492 0.000827710 0.000933385 15 1 -0.001348126 0.012652931 0.001533295 16 6 -0.008957720 -0.009290684 -0.004263195 17 1 -0.004803125 -0.001965179 -0.005194498 18 1 0.004367496 0.006323418 -0.000358870 19 6 -0.000799792 0.002836083 0.004210833 20 6 0.000680355 -0.004136013 0.001734334 21 8 0.002094815 -0.002734432 0.001817264 22 8 0.004464166 -0.003114136 -0.011515488 23 8 0.000066620 -0.000994136 0.002994822 ------------------------------------------------------------------- Cartesian Forces: Max 0.012652931 RMS 0.004006266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010955366 RMS 0.002104427 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06971 0.00079 0.00933 0.01077 0.01334 Eigenvalues --- 0.01565 0.01678 0.02088 0.02177 0.02387 Eigenvalues --- 0.02869 0.03039 0.03231 0.03472 0.03717 Eigenvalues --- 0.04254 0.04643 0.04869 0.05786 0.06342 Eigenvalues --- 0.06688 0.06906 0.07200 0.07703 0.08109 Eigenvalues --- 0.08223 0.09298 0.10069 0.10683 0.10825 Eigenvalues --- 0.11476 0.12865 0.13804 0.15387 0.15657 Eigenvalues --- 0.15993 0.17743 0.20010 0.20913 0.22698 Eigenvalues --- 0.24977 0.25962 0.28349 0.30986 0.32400 Eigenvalues --- 0.33790 0.34120 0.34228 0.34311 0.34351 Eigenvalues --- 0.34438 0.34559 0.35151 0.35789 0.35812 Eigenvalues --- 0.36364 0.39648 0.40282 0.48986 0.68991 Eigenvalues --- 0.70364 0.87813 1.099731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D23 1 0.54657 0.51011 0.16909 -0.16827 -0.15488 D30 R9 D36 D60 D29 1 0.14317 -0.14227 -0.13512 0.12119 0.11963 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.6481 Tangent TS vect // Eig F Eigenval 1 R1 -0.09323 0.00148 0.01086 0.00079 2 R2 -0.06241 0.06398 -0.00584 -0.06971 3 R3 0.00722 0.00422 0.00163 0.00933 4 R4 -0.01069 -0.02105 0.00096 0.01077 5 R5 0.06220 -0.00646 0.00128 0.01334 6 R6 0.00712 0.00407 -0.00023 0.01565 7 R7 -0.00091 -0.01917 -0.00118 0.01678 8 R8 -0.07460 -0.01210 -0.00072 0.02088 9 R9 0.01453 -0.01487 0.00126 0.02177 10 R10 0.00752 -0.00082 -0.00049 0.02387 11 R11 -0.00271 -0.02622 -0.00048 0.02869 12 R12 0.00757 0.00380 -0.00052 0.03039 13 R13 -0.00078 0.00007 -0.00067 0.03231 14 R14 0.00418 -0.00012 0.00028 0.03472 15 R15 -0.04170 -0.01397 0.00046 0.03717 16 R16 0.00427 -0.00258 -0.00028 0.04254 17 R17 0.00830 0.00408 0.00002 0.04643 18 R18 0.00554 -0.00614 0.00033 0.04869 19 R19 -0.01108 0.00067 0.00060 0.05786 20 R20 0.57928 0.39172 0.00033 0.06342 21 R21 0.00837 0.00644 -0.00056 0.06688 22 R22 0.00846 -0.00770 0.00047 0.06906 23 R23 -0.01283 -0.00673 -0.00028 0.07200 24 R24 -0.00910 -0.03296 -0.00117 0.07703 25 R25 -0.01111 0.00156 -0.00038 0.08109 26 R26 -0.00656 -0.00290 0.00079 0.08223 27 A1 -0.07531 -0.02966 -0.00061 0.09298 28 A2 0.05741 -0.01846 -0.00194 0.10069 29 A3 0.03647 0.04523 -0.00104 0.10683 30 A4 -0.00643 0.01958 -0.00035 0.10825 31 A5 0.04861 -0.00075 -0.00065 0.11476 32 A6 -0.05701 -0.01673 -0.00100 0.12865 33 A7 0.02015 0.01484 0.00101 0.13804 34 A8 -0.04144 -0.00894 0.00029 0.15387 35 A9 -0.02434 -0.04024 0.00004 0.15657 36 A10 0.04502 -0.02982 0.00038 0.15993 37 A11 -0.06519 0.03641 0.00238 0.17743 38 A12 0.03893 0.00345 -0.00051 0.20010 39 A13 -0.01698 0.01669 -0.00029 0.20913 40 A14 0.10712 -0.03414 -0.00040 0.22698 41 A15 -0.01686 0.01344 0.00043 0.24977 42 A16 -0.01223 0.01131 0.00130 0.25962 43 A17 -0.01194 -0.00466 0.00452 0.28349 44 A18 -0.01059 -0.00485 -0.00197 0.30986 45 A19 0.13937 0.01784 0.00212 0.32400 46 A20 -0.01922 -0.00637 -0.00094 0.33790 47 A21 -0.02854 -0.00989 0.00083 0.34120 48 A22 -0.03330 0.02193 0.00071 0.34228 49 A23 0.00822 -0.01424 0.00014 0.34311 50 A24 -0.02493 -0.00248 -0.00021 0.34351 51 A25 -0.04952 -0.00857 -0.00025 0.34438 52 A26 0.05267 0.01861 -0.00190 0.34559 53 A27 0.00092 -0.00824 0.00073 0.35151 54 A28 -0.00206 -0.00297 0.00008 0.35789 55 A29 -0.00587 0.00490 0.00012 0.35812 56 A30 0.00653 -0.00206 0.00049 0.36364 57 A31 0.00425 -0.01490 -0.00756 0.39648 58 A32 0.00341 -0.01496 -0.00265 0.40282 59 A33 -0.00163 0.04060 -0.00780 0.48986 60 A34 -0.00614 0.00177 0.00621 0.68991 61 A35 0.00975 -0.03261 -0.01334 0.70364 62 A36 -0.01099 0.02129 -0.00452 0.87813 63 A37 -0.09848 -0.12173 -0.01301 1.09973 64 A38 0.09103 0.03776 0.000001000.00000 65 A39 0.01659 -0.01717 0.000001000.00000 66 A40 0.00872 0.01577 0.000001000.00000 67 A41 0.02572 -0.03321 0.000001000.00000 68 A42 0.05260 0.03132 0.000001000.00000 69 A43 -0.19360 -0.03143 0.000001000.00000 70 A44 -0.03926 0.00533 0.000001000.00000 71 A45 0.05174 0.00194 0.000001000.00000 72 A46 -0.00980 -0.00291 0.000001000.00000 73 A47 0.00452 -0.00345 0.000001000.00000 74 A48 0.01156 0.00252 0.000001000.00000 75 A49 -0.01627 0.00335 0.000001000.00000 76 A50 0.00973 0.01679 0.000001000.00000 77 A51 -0.02791 -0.04398 0.000001000.00000 78 D1 0.06074 0.04076 0.000001000.00000 79 D2 0.01246 0.06998 0.000001000.00000 80 D3 -0.00291 0.08321 0.000001000.00000 81 D4 0.06661 0.05241 0.000001000.00000 82 D5 0.01833 0.08163 0.000001000.00000 83 D6 0.00296 0.09486 0.000001000.00000 84 D7 0.01694 0.03126 0.000001000.00000 85 D8 -0.03134 0.06048 0.000001000.00000 86 D9 -0.04671 0.07371 0.000001000.00000 87 D10 -0.01201 -0.02302 0.000001000.00000 88 D11 0.04795 0.01705 0.000001000.00000 89 D12 -0.06607 -0.01085 0.000001000.00000 90 D13 -0.02737 0.01502 0.000001000.00000 91 D14 0.03260 0.05509 0.000001000.00000 92 D15 -0.08142 0.02719 0.000001000.00000 93 D16 0.01991 0.01545 0.000001000.00000 94 D17 0.07987 0.05553 0.000001000.00000 95 D18 -0.03415 0.02762 0.000001000.00000 96 D19 -0.02479 -0.06454 0.000001000.00000 97 D20 -0.04449 -0.10158 0.000001000.00000 98 D21 0.02502 -0.05087 0.000001000.00000 99 D22 0.00532 -0.08791 0.000001000.00000 100 D23 0.05634 -0.06128 0.000001000.00000 101 D24 0.03664 -0.09832 0.000001000.00000 102 D25 0.00174 0.01118 0.000001000.00000 103 D26 0.03485 0.02494 0.000001000.00000 104 D27 -0.03890 0.01342 0.000001000.00000 105 D28 -0.00579 0.02717 0.000001000.00000 106 D29 0.02354 0.04675 0.000001000.00000 107 D30 0.05666 0.06051 0.000001000.00000 108 D31 -0.06885 -0.14093 0.000001000.00000 109 D32 0.04002 -0.16668 0.000001000.00000 110 D33 -0.18002 -0.20405 0.000001000.00000 111 D34 -0.08241 -0.12627 0.000001000.00000 112 D35 0.02647 -0.15202 0.000001000.00000 113 D36 -0.19358 -0.18939 0.000001000.00000 114 D37 -0.02129 -0.10386 0.000001000.00000 115 D38 0.08759 -0.12961 0.000001000.00000 116 D39 -0.13246 -0.16698 0.000001000.00000 117 D40 -0.00467 0.01202 0.000001000.00000 118 D41 -0.01599 0.00473 0.000001000.00000 119 D42 0.02152 0.00300 0.000001000.00000 120 D43 -0.00274 0.02244 0.000001000.00000 121 D44 -0.01406 0.01515 0.000001000.00000 122 D45 0.02344 0.01342 0.000001000.00000 123 D46 0.01363 0.01127 0.000001000.00000 124 D47 0.00231 0.00399 0.000001000.00000 125 D48 0.03981 0.00225 0.000001000.00000 126 D49 0.11541 0.03444 0.000001000.00000 127 D50 0.10931 0.03352 0.000001000.00000 128 D51 0.00414 0.06196 0.000001000.00000 129 D52 -0.00196 0.06104 0.000001000.00000 130 D53 0.08362 0.05929 0.000001000.00000 131 D54 0.07752 0.05837 0.000001000.00000 132 D55 -0.14750 -0.10599 0.000001000.00000 133 D56 -0.15019 -0.12366 0.000001000.00000 134 D57 -0.16237 -0.08381 0.000001000.00000 135 D58 -0.11436 -0.13265 0.000001000.00000 136 D59 -0.11705 -0.15032 0.000001000.00000 137 D60 -0.12923 -0.11047 0.000001000.00000 138 D61 -0.03616 -0.13967 0.000001000.00000 139 D62 -0.03885 -0.15734 0.000001000.00000 140 D63 -0.05103 -0.11749 0.000001000.00000 141 D64 0.02986 0.00359 0.000001000.00000 142 D65 0.03722 -0.08664 0.000001000.00000 143 D66 -0.11729 -0.00664 0.000001000.00000 144 D67 -0.10993 -0.09687 0.000001000.00000 145 D68 -0.07122 -0.02326 0.000001000.00000 146 D69 -0.06386 -0.11350 0.000001000.00000 147 D70 -0.02528 -0.03655 0.000001000.00000 148 D71 -0.01749 -0.03655 0.000001000.00000 149 D72 0.00293 -0.02304 0.000001000.00000 150 D73 0.01072 -0.02304 0.000001000.00000 151 D74 -0.07717 -0.02519 0.000001000.00000 152 D75 -0.07384 -0.05087 0.000001000.00000 153 D76 -0.07095 -0.07694 0.000001000.00000 154 D77 0.07348 0.13016 0.000001000.00000 155 D78 -0.03012 0.14586 0.000001000.00000 156 D79 0.16649 0.18827 0.000001000.00000 157 D80 0.06177 0.14244 0.000001000.00000 158 D81 -0.04183 0.15814 0.000001000.00000 159 D82 0.15477 0.20055 0.000001000.00000 160 D83 0.07078 0.14379 0.000001000.00000 161 D84 -0.03282 0.15950 0.000001000.00000 162 D85 0.16378 0.20191 0.000001000.00000 163 D86 0.17042 0.10016 0.000001000.00000 164 D87 -0.00101 0.05193 0.000001000.00000 165 D88 0.02135 0.08130 0.000001000.00000 166 D89 0.06362 0.09458 0.000001000.00000 167 D90 0.04436 0.05511 0.000001000.00000 168 D91 -0.01584 -0.03654 0.000001000.00000 169 D92 -0.02120 0.03603 0.000001000.00000 RFO step: Lambda0=1.125887696D-02 Lambda=-7.02074550D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02979424 RMS(Int)= 0.00075756 Iteration 2 RMS(Cart)= 0.00074843 RMS(Int)= 0.00028832 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00028832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33084 -0.00252 0.00000 -0.15464 -0.15482 4.17601 R2 2.71800 -0.00746 0.00000 -0.01296 -0.01280 2.70520 R3 2.06021 -0.00086 0.00000 -0.00149 -0.00149 2.05872 R4 2.80120 -0.00372 0.00000 0.01089 0.01044 2.81165 R5 2.64943 0.00262 0.00000 0.03380 0.03362 2.68305 R6 2.06973 0.00020 0.00000 -0.00093 -0.00093 2.06880 R7 2.84769 -0.00021 0.00000 0.01343 0.01338 2.86108 R8 3.81634 -0.00140 0.00000 -0.13872 -0.13853 3.67782 R9 2.67801 0.00175 0.00000 0.04751 0.04762 2.72562 R10 2.08479 -0.00043 0.00000 0.00168 0.00168 2.08647 R11 2.84931 -0.00084 0.00000 0.02037 0.02058 2.86989 R12 2.07376 -0.00101 0.00000 -0.00114 -0.00114 2.07263 R13 2.83557 -0.00404 0.00000 -0.00364 -0.00359 2.83198 R14 2.07384 0.00027 0.00000 0.00072 0.00072 2.07456 R15 2.62960 -0.00018 0.00000 -0.02153 -0.02158 2.60802 R16 2.07736 0.00016 0.00000 0.00173 0.00173 2.07908 R17 2.10964 -0.00001 0.00000 -0.00028 -0.00028 2.10936 R18 2.12809 -0.00292 0.00000 -0.00006 0.00021 2.12830 R19 2.87178 -0.00651 0.00000 0.00118 0.00137 2.87314 R20 5.30000 0.00288 0.00000 -0.17506 -0.17490 5.12509 R21 2.11204 0.00002 0.00000 -0.00269 -0.00269 2.10934 R22 2.10884 0.00578 0.00000 0.00702 0.00702 2.11586 R23 2.68805 -0.00676 0.00000 -0.00128 -0.00138 2.68667 R24 2.31638 -0.01096 0.00000 0.01933 0.01898 2.33536 R25 2.66034 -0.00400 0.00000 -0.00342 -0.00351 2.65683 R26 2.30696 -0.00295 0.00000 0.00060 0.00060 2.30757 A1 1.91381 -0.00043 0.00000 0.01363 0.01359 1.92740 A2 1.44283 0.00088 0.00000 0.03273 0.03313 1.47596 A3 1.77495 0.00133 0.00000 -0.00336 -0.00341 1.77154 A4 2.19285 -0.00023 0.00000 -0.02094 -0.02147 2.17137 A5 1.86526 0.00036 0.00000 -0.00270 -0.00279 1.86248 A6 2.13891 -0.00098 0.00000 0.00369 0.00311 2.14203 A7 1.47931 0.00128 0.00000 0.02245 0.02271 1.50202 A8 1.62874 0.00073 0.00000 0.01243 0.01235 1.64109 A9 1.93719 -0.00289 0.00000 0.02036 0.02055 1.95773 A10 2.19424 -0.00096 0.00000 0.01000 0.00951 2.20375 A11 1.95764 0.00006 0.00000 -0.02581 -0.02686 1.93078 A12 2.07402 0.00104 0.00000 -0.00331 -0.00348 2.07054 A13 1.61476 -0.00054 0.00000 0.00438 0.00439 1.61915 A14 1.79971 0.00150 0.00000 0.02690 0.02685 1.82657 A15 1.72934 -0.00030 0.00000 0.00139 0.00149 1.73083 A16 2.06255 -0.00066 0.00000 -0.01286 -0.01308 2.04947 A17 2.09267 0.00094 0.00000 -0.00117 -0.00142 2.09125 A18 2.02345 -0.00056 0.00000 -0.00160 -0.00172 2.02173 A19 1.80162 0.00240 0.00000 0.00485 0.00496 1.80658 A20 2.18122 -0.00041 0.00000 -0.01096 -0.01101 2.17021 A21 1.85028 -0.00116 0.00000 -0.00173 -0.00185 1.84844 A22 1.67789 -0.00086 0.00000 0.00551 0.00545 1.68334 A23 1.84454 0.00006 0.00000 0.01617 0.01608 1.86062 A24 2.04935 0.00058 0.00000 -0.00424 -0.00440 2.04495 A25 2.13786 -0.00026 0.00000 -0.00106 -0.00081 2.13705 A26 2.01982 -0.00087 0.00000 -0.01302 -0.01361 2.00620 A27 2.11679 0.00110 0.00000 0.01234 0.01262 2.12940 A28 2.07078 -0.00029 0.00000 -0.00278 -0.00296 2.06781 A29 2.08971 -0.00010 0.00000 -0.00724 -0.00715 2.08256 A30 2.10026 0.00051 0.00000 0.01041 0.01052 2.11078 A31 1.97650 0.00025 0.00000 0.00749 0.00780 1.98430 A32 1.91680 -0.00194 0.00000 0.00530 0.00540 1.92220 A33 1.90897 0.00003 0.00000 -0.01910 -0.01958 1.88939 A34 1.85611 0.00040 0.00000 -0.00096 -0.00128 1.85483 A35 1.96879 0.00072 0.00000 0.01988 0.02015 1.98895 A36 1.82980 0.00045 0.00000 -0.01367 -0.01371 1.81609 A37 2.41897 -0.00201 0.00000 0.03740 0.03796 2.45693 A38 1.84253 0.00375 0.00000 -0.01809 -0.01913 1.82339 A39 1.97860 -0.00012 0.00000 0.00973 0.01065 1.98925 A40 1.85873 0.00009 0.00000 -0.00364 -0.00442 1.85430 A41 1.98251 -0.00236 0.00000 0.01194 0.01202 1.99454 A42 1.97194 -0.00460 0.00000 -0.02044 -0.02015 1.95179 A43 1.82881 0.00308 0.00000 0.01936 0.01930 1.84812 A44 1.90043 0.00128 0.00000 0.00147 0.00152 1.90196 A45 2.35494 0.00084 0.00000 -0.00406 -0.00422 2.35072 A46 2.01868 -0.00193 0.00000 0.00093 0.00098 2.01966 A47 1.90579 0.00160 0.00000 0.00889 0.00884 1.91463 A48 2.34005 -0.00008 0.00000 -0.00238 -0.00260 2.33744 A49 2.03687 -0.00154 0.00000 -0.00747 -0.00769 2.02918 A50 1.88808 -0.00203 0.00000 -0.00956 -0.00960 1.87848 A51 0.85680 0.00040 0.00000 0.00737 0.00745 0.86425 D1 -1.00589 0.00021 0.00000 -0.00983 -0.00989 -1.01578 D2 3.08538 0.00122 0.00000 -0.01911 -0.01927 3.06611 D3 0.94455 0.00061 0.00000 -0.02795 -0.02852 0.91603 D4 1.18106 0.00023 0.00000 -0.01951 -0.01911 1.16195 D5 -1.01086 0.00123 0.00000 -0.02880 -0.02849 -1.03935 D6 3.13149 0.00062 0.00000 -0.03764 -0.03775 3.09375 D7 -2.97586 -0.00066 0.00000 -0.01030 -0.01022 -2.98608 D8 1.11541 0.00034 0.00000 -0.01959 -0.01960 1.09581 D9 -1.02542 -0.00027 0.00000 -0.02843 -0.02885 -1.05427 D10 -0.12320 -0.00055 0.00000 0.00225 0.00235 -0.12085 D11 1.75061 0.00007 0.00000 0.00827 0.00827 1.75888 D12 -2.05836 -0.00115 0.00000 -0.01686 -0.01670 -2.07506 D13 -1.78343 -0.00127 0.00000 -0.04172 -0.04130 -1.82473 D14 0.09038 -0.00064 0.00000 -0.03571 -0.03538 0.05500 D15 2.56459 -0.00187 0.00000 -0.06083 -0.06035 2.50424 D16 1.78737 0.00096 0.00000 0.00317 0.00314 1.79051 D17 -2.62200 0.00159 0.00000 0.00918 0.00906 -2.61294 D18 -0.14780 0.00036 0.00000 -0.01594 -0.01591 -0.16370 D19 2.17199 0.00006 0.00000 0.03388 0.03380 2.20579 D20 -0.81286 -0.00137 0.00000 0.04780 0.04759 -0.76527 D21 0.16587 -0.00016 0.00000 0.02122 0.02124 0.18711 D22 -2.81898 -0.00160 0.00000 0.03515 0.03503 -2.78395 D23 -2.56286 0.00177 0.00000 0.07180 0.07217 -2.49069 D24 0.73547 0.00033 0.00000 0.08572 0.08596 0.82143 D25 -1.75642 -0.00094 0.00000 -0.02058 -0.02084 -1.77727 D26 1.24519 -0.00113 0.00000 -0.03351 -0.03353 1.21165 D27 -0.17997 0.00097 0.00000 0.01002 0.01029 -0.16968 D28 2.82164 0.00077 0.00000 -0.00291 -0.00240 2.81924 D29 2.59724 0.00167 0.00000 -0.05017 -0.04999 2.54724 D30 -0.68434 0.00148 0.00000 -0.06311 -0.06268 -0.74702 D31 -0.40709 -0.00231 0.00000 0.05499 0.05556 -0.35153 D32 1.77375 -0.00266 0.00000 0.06327 0.06367 1.83742 D33 -2.50757 0.00106 0.00000 0.08955 0.09006 -2.41751 D34 1.21439 -0.00204 0.00000 0.07913 0.07903 1.29341 D35 -2.88796 -0.00239 0.00000 0.08741 0.08714 -2.80082 D36 -0.88610 0.00133 0.00000 0.11370 0.11353 -0.77257 D37 -2.26380 -0.00184 0.00000 0.02706 0.02746 -2.23634 D38 -0.08296 -0.00219 0.00000 0.03534 0.03557 -0.04739 D39 1.91890 0.00153 0.00000 0.06163 0.06196 1.98086 D40 1.15554 0.00095 0.00000 -0.00256 -0.00256 1.15298 D41 -1.08081 0.00095 0.00000 0.00557 0.00558 -1.07522 D42 3.09495 0.00063 0.00000 0.00326 0.00332 3.09827 D43 -3.03840 0.00037 0.00000 -0.00976 -0.00973 -3.04812 D44 1.00845 0.00038 0.00000 -0.00163 -0.00158 1.00686 D45 -1.09898 0.00006 0.00000 -0.00393 -0.00385 -1.10283 D46 -0.95318 0.00014 0.00000 -0.00249 -0.00227 -0.95546 D47 3.09366 0.00015 0.00000 0.00563 0.00587 3.09953 D48 0.98623 -0.00017 0.00000 0.00333 0.00360 0.98983 D49 -1.25813 0.00140 0.00000 -0.00205 -0.00234 -1.26047 D50 1.65830 0.00207 0.00000 0.00121 0.00105 1.65935 D51 -3.11401 0.00011 0.00000 -0.03295 -0.03295 3.13623 D52 -0.19758 0.00078 0.00000 -0.02968 -0.02955 -0.22714 D53 0.52178 0.00089 0.00000 0.00199 0.00177 0.52355 D54 -2.84498 0.00156 0.00000 0.00525 0.00517 -2.83981 D55 -2.30546 -0.00303 0.00000 0.03063 0.03069 -2.27477 D56 -0.23347 -0.00369 0.00000 0.03790 0.03793 -0.19554 D57 1.76569 -0.00420 0.00000 0.01381 0.01376 1.77945 D58 2.26316 -0.00244 0.00000 0.02492 0.02496 2.28812 D59 -1.94804 -0.00311 0.00000 0.03218 0.03221 -1.91584 D60 0.05111 -0.00362 0.00000 0.00810 0.00804 0.05915 D61 -0.39486 -0.00164 0.00000 0.06217 0.06225 -0.33261 D62 1.67712 -0.00230 0.00000 0.06944 0.06950 1.74662 D63 -2.60691 -0.00281 0.00000 0.04536 0.04533 -2.56158 D64 0.08337 -0.00003 0.00000 0.00700 0.00707 0.09044 D65 -3.02293 0.00055 0.00000 0.04305 0.04306 -2.97987 D66 -1.82141 -0.00227 0.00000 -0.00421 -0.00424 -1.82565 D67 1.35548 -0.00169 0.00000 0.03184 0.03175 1.38723 D68 2.61682 -0.00153 0.00000 -0.01901 -0.01885 2.59797 D69 -0.48947 -0.00095 0.00000 0.01705 0.01714 -0.47233 D70 -0.18916 0.00134 0.00000 0.03153 0.03157 -0.15760 D71 -3.10419 0.00075 0.00000 0.03060 0.03050 -3.07369 D72 2.81428 0.00103 0.00000 0.01763 0.01778 2.83206 D73 -0.10074 0.00044 0.00000 0.01670 0.01671 -0.08403 D74 1.66925 -0.00202 0.00000 0.00187 0.00199 1.67124 D75 -2.46920 -0.00260 0.00000 0.01343 0.01384 -2.45535 D76 -0.37993 -0.00136 0.00000 0.02904 0.02957 -0.35036 D77 -0.83496 0.00338 0.00000 -0.03908 -0.03854 -0.87350 D78 -3.01336 0.00233 0.00000 -0.04595 -0.04575 -3.05911 D79 1.18963 0.00339 0.00000 -0.06501 -0.06484 1.12479 D80 -3.05137 0.00248 0.00000 -0.04892 -0.04844 -3.09980 D81 1.05341 0.00142 0.00000 -0.05579 -0.05564 0.99777 D82 -1.02678 0.00249 0.00000 -0.07485 -0.07473 -1.10151 D83 1.21957 0.00138 0.00000 -0.04949 -0.04855 1.17102 D84 -0.95883 0.00032 0.00000 -0.05636 -0.05576 -1.01459 D85 -3.03903 0.00139 0.00000 -0.07542 -0.07484 -3.11387 D86 -1.70978 0.00272 0.00000 -0.01542 -0.01556 -1.72534 D87 -0.11355 0.00038 0.00000 -0.01642 -0.01631 -0.12986 D88 2.90512 0.00172 0.00000 -0.02786 -0.02772 2.87741 D89 1.63286 0.00157 0.00000 -0.03056 -0.03069 1.60217 D90 -1.34413 -0.00017 0.00000 -0.01594 -0.01621 -1.36034 D91 0.01952 -0.00018 0.00000 0.00638 0.00631 0.02583 D92 3.13273 -0.00062 0.00000 -0.02257 -0.02255 3.11018 Item Value Threshold Converged? Maximum Force 0.010955 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.132722 0.001800 NO RMS Displacement 0.029986 0.001200 NO Predicted change in Energy=-4.569365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277363 -0.543147 0.624828 2 6 0 0.540433 0.097590 2.575240 3 6 0 1.087439 1.752488 0.546930 4 6 0 0.168645 0.332562 -0.416078 5 1 0 0.183570 -1.501062 0.863133 6 1 0 0.987607 0.103596 -1.108766 7 6 0 1.819830 -0.061758 1.980594 8 1 0 2.453116 -0.937891 2.171711 9 6 0 2.127639 0.864417 1.004812 10 1 0 3.066346 0.795169 0.435180 11 1 0 1.354036 2.489976 -0.230312 12 1 0 -0.009261 -0.660789 3.141982 13 6 0 -0.026545 2.162595 1.494158 14 1 0 -0.214527 3.262664 1.515905 15 1 0 -0.996641 1.682735 1.182583 16 6 0 0.262492 1.558545 2.859150 17 1 0 -0.540344 1.728830 3.615717 18 1 0 1.200115 1.974215 3.308296 19 6 0 -1.729953 -0.280779 0.811564 20 6 0 -1.070116 0.942301 -0.998786 21 8 0 -2.192285 0.539251 -0.253849 22 8 0 -2.539056 -0.481363 1.723906 23 8 0 -1.293185 1.632101 -1.981402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209851 0.000000 3 C 2.671833 2.674312 0.000000 4 C 1.431529 3.023479 1.946216 0.000000 5 H 1.089427 2.369462 3.391541 2.235795 0.000000 6 H 2.241378 3.711052 2.338833 1.096786 2.666419 7 C 2.543237 1.419807 2.425546 2.936995 2.449012 8 H 3.162940 2.212105 3.426824 3.678249 2.679622 9 C 2.812411 2.360824 1.442339 2.477793 3.065121 10 H 3.606584 3.383299 2.201140 3.055375 3.710285 11 H 3.548600 3.775790 1.104114 2.468623 4.300465 12 H 2.534124 1.094760 3.709576 3.698404 2.436473 13 C 2.853012 2.398843 1.518680 2.652569 3.723536 14 H 3.909240 3.421966 2.216904 3.530563 4.824694 15 H 2.404786 2.610512 2.179980 2.395115 3.410500 16 C 3.114602 1.514016 2.462623 3.498423 3.653971 17 H 3.765163 2.216216 3.473858 4.325229 4.304994 18 H 3.964978 2.119970 2.772544 4.198800 4.369181 19 C 1.487858 2.899719 3.484524 2.342641 2.270093 20 C 2.339046 4.010121 2.775011 1.498619 3.317905 21 O 2.368667 3.958100 3.587447 2.375506 3.324938 22 O 2.515361 3.247031 4.418917 3.545934 3.032064 23 O 3.543449 5.145859 3.474813 2.505192 4.482064 6 7 8 9 10 6 H 0.000000 7 C 3.203761 0.000000 8 H 3.740848 1.097810 0.000000 9 C 2.519074 1.380107 2.171613 0.000000 10 H 2.680149 2.162506 2.528852 1.100204 0.000000 11 H 2.569195 3.408286 4.327582 2.183217 2.499451 12 H 4.432482 2.247940 2.661111 3.385275 4.348098 13 C 3.470330 2.931460 4.027506 2.562271 3.543623 14 H 4.279454 3.925088 5.019070 3.390950 4.245071 15 H 3.417777 3.407724 4.443745 3.234558 4.225429 16 C 4.288009 2.412994 3.391695 2.720138 3.784174 17 H 5.224630 3.383822 4.261145 3.831731 4.898546 18 H 4.801543 2.508391 3.367818 2.719924 3.623226 19 C 3.349708 3.743736 4.447455 4.028626 4.929890 20 C 2.224802 4.270436 5.099053 3.774401 4.380436 21 O 3.321504 4.631523 5.444725 4.511285 5.309751 22 O 4.561092 4.386553 5.032964 4.909812 5.891594 23 O 2.880943 5.315772 6.155321 4.605306 5.054289 11 12 13 14 15 11 H 0.000000 12 H 4.812305 0.000000 13 C 2.233155 3.269116 0.000000 14 H 2.471176 4.252028 1.116227 0.000000 15 H 2.858950 3.210338 1.126246 1.794151 0.000000 16 C 3.406437 2.253727 1.520402 2.221683 2.100408 17 H 4.354304 2.493342 2.225568 2.620689 2.475979 18 H 3.579308 2.904049 2.198017 2.621827 3.070725 19 C 4.274761 2.921650 3.055750 3.917729 2.128565 20 C 2.976972 4.565225 2.965287 3.527008 2.304781 21 O 4.047502 4.211574 3.221987 3.802700 2.190994 22 O 5.272949 2.905684 3.654587 4.411851 2.712083 23 O 3.287863 5.758027 3.737020 4.006668 3.178255 16 17 18 19 20 16 C 0.000000 17 H 1.116215 0.000000 18 H 1.119666 1.784354 0.000000 19 C 3.397875 3.649243 4.461387 0.000000 20 C 4.127865 4.710937 4.976922 2.282253 0.000000 21 O 4.093366 4.372361 5.124097 1.421726 1.405932 22 O 3.646735 3.529696 4.745689 1.235819 3.405533 23 O 5.084927 5.648351 5.857857 3.413289 1.221113 21 22 23 21 O 0.000000 22 O 2.252425 0.000000 23 O 2.233191 4.443898 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152941 0.465197 -1.126572 2 6 0 -1.774308 0.990717 -0.181594 3 6 0 -0.852561 -1.437021 0.457480 4 6 0 0.502883 -0.890342 -0.827693 5 1 0 -0.329562 0.787504 -2.048614 6 1 0 0.364769 -1.731595 -1.517734 7 6 0 -2.320969 -0.088806 -0.924320 8 1 0 -2.901251 0.063052 -1.843775 9 6 0 -1.913237 -1.342267 -0.515314 10 1 0 -2.225856 -2.244877 -1.061220 11 1 0 -0.543665 -2.447985 0.776235 12 1 0 -1.731698 2.038089 -0.497341 13 6 0 -0.670018 -0.334254 1.485572 14 1 0 -0.567148 -0.709107 2.531930 15 1 0 0.267825 0.249321 1.265748 16 6 0 -1.787756 0.679581 1.300046 17 1 0 -1.703271 1.580578 1.953502 18 1 0 -2.792506 0.236077 1.517837 19 6 0 1.099543 1.328276 -0.369761 20 6 0 1.800056 -0.824414 -0.080126 21 8 0 2.140551 0.518229 0.160741 22 8 0 1.091595 2.505494 0.006194 23 8 0 2.610721 -1.661356 0.285207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836259 0.8416550 0.6633686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7361666271 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.008835 -0.004498 -0.005122 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) = -0.217895097899E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.009391826 -0.002184557 0.034198203 2 6 -0.006925309 0.000257864 -0.009811680 3 6 -0.017597423 -0.019035647 -0.012012799 4 6 0.016559275 0.030118516 0.000493343 5 1 -0.004933000 -0.005338840 -0.004303747 6 1 -0.001720498 -0.005309359 -0.003472992 7 6 0.006693227 0.001448563 -0.007443067 8 1 -0.000017830 0.000999211 0.001741909 9 6 0.002353664 0.001433572 0.004728000 10 1 -0.000197912 0.002850940 0.001590160 11 1 -0.001922826 -0.001123934 -0.000143188 12 1 0.004044426 -0.001688327 0.002334364 13 6 0.009929534 0.000150413 0.006802057 14 1 0.006998486 0.000163446 0.001554457 15 1 -0.001117539 0.015933174 0.001683071 16 6 -0.005037070 -0.009030520 -0.005602601 17 1 -0.004416448 -0.002210940 -0.005088498 18 1 0.001328983 0.005652672 0.000846026 19 6 -0.014007896 -0.004476850 0.016951116 20 6 -0.001753767 -0.004689100 -0.007322474 21 8 0.002706570 -0.004465308 0.005755224 22 8 0.017731035 -0.000346597 -0.026728562 23 8 0.000694144 0.000891608 0.003251675 ------------------------------------------------------------------- Cartesian Forces: Max 0.034198203 RMS 0.009368945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030628093 RMS 0.003804397 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06790 -0.00270 0.00948 0.01080 0.01355 Eigenvalues --- 0.01640 0.01701 0.02132 0.02296 0.02397 Eigenvalues --- 0.02888 0.03082 0.03256 0.03593 0.03770 Eigenvalues --- 0.04214 0.04602 0.04872 0.05850 0.06276 Eigenvalues --- 0.06579 0.06925 0.07180 0.07704 0.08080 Eigenvalues --- 0.08171 0.09230 0.10104 0.10624 0.10858 Eigenvalues --- 0.11487 0.12906 0.13656 0.15386 0.15666 Eigenvalues --- 0.15972 0.17846 0.20063 0.21066 0.22754 Eigenvalues --- 0.24929 0.26160 0.28624 0.30986 0.32518 Eigenvalues --- 0.33786 0.34077 0.34222 0.34310 0.34352 Eigenvalues --- 0.34431 0.34656 0.35174 0.35797 0.35812 Eigenvalues --- 0.36233 0.39720 0.40330 0.49551 0.69071 Eigenvalues --- 0.70944 0.87814 1.094861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D23 1 0.53442 0.52542 -0.17547 0.17420 -0.16050 R2 R9 D17 D69 D60 1 -0.13472 -0.13110 -0.12616 0.12556 0.12529 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11141 0.53442 -0.02430 -0.06790 2 R2 -0.05639 -0.13472 0.00963 -0.00270 3 R3 0.00762 -0.00660 0.00039 0.00948 4 R4 -0.00884 0.00127 -0.00144 0.01080 5 R5 0.06654 -0.10553 0.00215 0.01355 6 R6 0.00735 -0.00255 0.00287 0.01640 7 R7 -0.00224 -0.01166 -0.00139 0.01701 8 R8 -0.08223 0.52542 0.00076 0.02132 9 R9 0.01551 -0.13110 0.00439 0.02296 10 R10 0.00757 -0.00309 -0.00055 0.02397 11 R11 -0.00911 -0.02236 -0.00047 0.02888 12 R12 0.00779 -0.00930 -0.00094 0.03082 13 R13 0.00086 0.00166 0.00118 0.03256 14 R14 0.00390 0.00005 -0.00303 0.03593 15 R15 -0.03752 0.10401 0.00034 0.03770 16 R16 0.00396 0.00134 -0.00153 0.04214 17 R17 0.00801 -0.00090 0.00023 0.04602 18 R18 0.00464 0.01000 0.00021 0.04872 19 R19 -0.01040 0.00424 -0.00072 0.05850 20 R20 0.58871 0.05153 -0.00058 0.06276 21 R21 0.00801 0.00161 0.00040 0.06579 22 R22 0.00829 -0.00649 0.00039 0.06925 23 R23 -0.01348 0.00316 -0.00055 0.07180 24 R24 -0.00718 -0.00089 0.00140 0.07704 25 R25 -0.00963 -0.00432 0.00184 0.08080 26 R26 -0.00629 -0.00062 -0.00220 0.08171 27 A1 -0.06887 0.00695 0.00053 0.09230 28 A2 0.06184 -0.09067 -0.00148 0.10104 29 A3 0.03161 -0.06220 -0.00081 0.10624 30 A4 -0.01078 0.04284 -0.00373 0.10858 31 A5 0.04789 0.01583 -0.00216 0.11487 32 A6 -0.05670 0.01504 0.00067 0.12906 33 A7 0.02310 -0.09661 -0.00033 0.13656 34 A8 -0.03636 -0.02225 -0.00101 0.15386 35 A9 -0.02225 -0.02156 0.00214 0.15666 36 A10 0.04221 0.00215 0.00204 0.15972 37 A11 -0.05873 0.05149 0.00110 0.17846 38 A12 0.03407 0.00494 -0.00017 0.20063 39 A13 -0.01139 -0.04926 -0.00717 0.21066 40 A14 0.10280 -0.04113 -0.00726 0.22754 41 A15 -0.01441 -0.03289 0.00085 0.24929 42 A16 -0.01086 0.02883 -0.00888 0.26160 43 A17 -0.01774 0.02083 -0.00746 0.28624 44 A18 -0.01077 0.01401 0.00114 0.30986 45 A19 0.13793 -0.03460 -0.00589 0.32518 46 A20 -0.02203 0.04851 0.00129 0.33786 47 A21 -0.03065 0.02681 -0.00066 0.34077 48 A22 -0.03006 -0.06171 -0.00022 0.34222 49 A23 0.00925 -0.05245 0.00036 0.34310 50 A24 -0.02465 0.02690 0.00024 0.34352 51 A25 -0.05039 0.01298 -0.00110 0.34431 52 A26 0.05491 0.02008 0.00586 0.34656 53 A27 -0.00039 -0.03097 -0.00355 0.35174 54 A28 -0.00499 0.00879 -0.00290 0.35797 55 A29 -0.00393 0.02100 0.00029 0.35812 56 A30 0.00764 -0.03005 0.00000 0.36233 57 A31 0.06688 -0.01202 -0.00018 0.39720 58 A32 0.00116 0.01371 0.00298 0.40330 59 A33 0.01736 0.00731 0.01073 0.49551 60 A34 -0.05827 0.00054 0.00923 0.69071 61 A35 -0.01194 -0.01912 -0.03176 0.70944 62 A36 -0.02494 0.01280 -0.00446 0.87814 63 A37 -0.10452 0.03264 -0.00972 1.09486 64 A38 0.08625 0.01095 0.000001000.00000 65 A39 0.01306 -0.01200 0.000001000.00000 66 A40 -0.06380 -0.00438 0.000001000.00000 67 A41 0.05110 0.00351 0.000001000.00000 68 A42 0.07939 0.01458 0.000001000.00000 69 A43 -0.16696 -0.01246 0.000001000.00000 70 A44 -0.03772 -0.01093 0.000001000.00000 71 A45 0.04596 0.01625 0.000001000.00000 72 A46 -0.00525 -0.00326 0.000001000.00000 73 A47 0.00636 -0.01532 0.000001000.00000 74 A48 0.01007 0.00237 0.000001000.00000 75 A49 -0.01679 0.01201 0.000001000.00000 76 A50 0.00923 -0.01474 0.000001000.00000 77 A51 -0.02945 0.03163 0.000001000.00000 78 D1 0.05934 -0.02265 0.000001000.00000 79 D2 0.01492 -0.02199 0.000001000.00000 80 D3 0.00343 -0.00819 0.000001000.00000 81 D4 0.06186 -0.01067 0.000001000.00000 82 D5 0.01744 -0.01002 0.000001000.00000 83 D6 0.00594 0.00379 0.000001000.00000 84 D7 0.01567 -0.01270 0.000001000.00000 85 D8 -0.02875 -0.01205 0.000001000.00000 86 D9 -0.04024 0.00176 0.000001000.00000 87 D10 -0.00658 0.01966 0.000001000.00000 88 D11 0.05351 -0.06518 0.000001000.00000 89 D12 -0.06109 0.08158 0.000001000.00000 90 D13 -0.03085 0.11228 0.000001000.00000 91 D14 0.02924 0.02744 0.000001000.00000 92 D15 -0.08536 0.17420 0.000001000.00000 93 D16 0.02303 -0.04132 0.000001000.00000 94 D17 0.08312 -0.12616 0.000001000.00000 95 D18 -0.03149 0.02060 0.000001000.00000 96 D19 -0.02242 -0.01402 0.000001000.00000 97 D20 -0.04284 -0.02899 0.000001000.00000 98 D21 0.02253 -0.00078 0.000001000.00000 99 D22 0.00211 -0.01574 0.000001000.00000 100 D23 0.06057 -0.16050 0.000001000.00000 101 D24 0.04015 -0.17547 0.000001000.00000 102 D25 -0.00388 0.05586 0.000001000.00000 103 D26 0.02652 0.06810 0.000001000.00000 104 D27 -0.03387 -0.04251 0.000001000.00000 105 D28 -0.00347 -0.03028 0.000001000.00000 106 D29 0.01588 0.11143 0.000001000.00000 107 D30 0.04628 0.12367 0.000001000.00000 108 D31 -0.08579 0.00093 0.000001000.00000 109 D32 0.04999 0.00575 0.000001000.00000 110 D33 -0.18772 -0.01880 0.000001000.00000 111 D34 -0.09383 -0.09689 0.000001000.00000 112 D35 0.04194 -0.09206 0.000001000.00000 113 D36 -0.19576 -0.11661 0.000001000.00000 114 D37 -0.04378 0.04187 0.000001000.00000 115 D38 0.09199 0.04669 0.000001000.00000 116 D39 -0.14571 0.02214 0.000001000.00000 117 D40 -0.00906 0.00004 0.000001000.00000 118 D41 -0.01880 -0.01686 0.000001000.00000 119 D42 0.01765 -0.00427 0.000001000.00000 120 D43 -0.00343 0.00598 0.000001000.00000 121 D44 -0.01317 -0.01092 0.000001000.00000 122 D45 0.02328 0.00167 0.000001000.00000 123 D46 0.01378 -0.00560 0.000001000.00000 124 D47 0.00404 -0.02250 0.000001000.00000 125 D48 0.04048 -0.00991 0.000001000.00000 126 D49 0.11761 -0.03580 0.000001000.00000 127 D50 0.11222 -0.04096 0.000001000.00000 128 D51 0.00838 0.03274 0.000001000.00000 129 D52 0.00299 0.02758 0.000001000.00000 130 D53 0.09094 -0.09992 0.000001000.00000 131 D54 0.08555 -0.10508 0.000001000.00000 132 D55 -0.12517 0.02397 0.000001000.00000 133 D56 -0.15440 0.02636 0.000001000.00000 134 D57 -0.17394 0.05253 0.000001000.00000 135 D58 -0.09861 0.09673 0.000001000.00000 136 D59 -0.12785 0.09912 0.000001000.00000 137 D60 -0.14738 0.12529 0.000001000.00000 138 D61 -0.01733 -0.03818 0.000001000.00000 139 D62 -0.04657 -0.03579 0.000001000.00000 140 D63 -0.06610 -0.00962 0.000001000.00000 141 D64 0.02822 -0.03578 0.000001000.00000 142 D65 0.03563 -0.01880 0.000001000.00000 143 D66 -0.11738 0.01328 0.000001000.00000 144 D67 -0.10996 0.03027 0.000001000.00000 145 D68 -0.07517 0.10858 0.000001000.00000 146 D69 -0.06776 0.12556 0.000001000.00000 147 D70 -0.01892 -0.04370 0.000001000.00000 148 D71 -0.01188 -0.04528 0.000001000.00000 149 D72 0.00646 -0.02730 0.000001000.00000 150 D73 0.01350 -0.02888 0.000001000.00000 151 D74 -0.08663 0.01794 0.000001000.00000 152 D75 -0.04132 0.01177 0.000001000.00000 153 D76 -0.09409 -0.00354 0.000001000.00000 154 D77 0.08893 -0.03731 0.000001000.00000 155 D78 -0.02339 -0.03238 0.000001000.00000 156 D79 0.09916 -0.02955 0.000001000.00000 157 D80 -0.00518 -0.01279 0.000001000.00000 158 D81 -0.11750 -0.00785 0.000001000.00000 159 D82 0.00506 -0.00502 0.000001000.00000 160 D83 0.08563 -0.01193 0.000001000.00000 161 D84 -0.02669 -0.00699 0.000001000.00000 162 D85 0.09587 -0.00417 0.000001000.00000 163 D86 0.17788 -0.07395 0.000001000.00000 164 D87 0.00097 -0.01851 0.000001000.00000 165 D88 0.02348 -0.00438 0.000001000.00000 166 D89 0.06230 -0.01012 0.000001000.00000 167 D90 0.04272 -0.02546 0.000001000.00000 168 D91 -0.01584 0.03718 0.000001000.00000 169 D92 -0.02076 0.02334 0.000001000.00000 RFO step: Lambda0=7.798233794D-03 Lambda=-1.34807866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.03833759 RMS(Int)= 0.00184474 Iteration 2 RMS(Cart)= 0.00174722 RMS(Int)= 0.00054395 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00054395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17601 -0.01072 0.00000 0.10326 0.10312 4.27913 R2 2.70520 0.01773 0.00000 -0.02946 -0.02943 2.67577 R3 2.05872 0.00167 0.00000 -0.00136 -0.00136 2.05736 R4 2.81165 -0.00579 0.00000 -0.00608 -0.00699 2.80466 R5 2.68305 0.00571 0.00000 -0.02199 -0.02236 2.66068 R6 2.06880 0.00035 0.00000 0.00147 0.00147 2.07027 R7 2.86108 -0.00226 0.00000 -0.00970 -0.00933 2.85175 R8 3.67782 -0.01252 0.00000 0.10614 0.10626 3.78408 R9 2.72562 0.00098 0.00000 -0.02754 -0.02752 2.69811 R10 2.08647 -0.00111 0.00000 -0.00031 -0.00031 2.08616 R11 2.86989 -0.00467 0.00000 -0.01444 -0.01384 2.85605 R12 2.07263 0.00202 0.00000 -0.00262 -0.00262 2.07001 R13 2.83198 -0.00108 0.00000 -0.00355 -0.00353 2.82845 R14 2.07456 -0.00050 0.00000 0.00088 0.00088 2.07544 R15 2.60802 -0.00237 0.00000 0.01655 0.01622 2.62425 R16 2.07908 -0.00117 0.00000 0.00027 0.00027 2.07936 R17 2.10936 -0.00099 0.00000 0.00388 0.00388 2.11324 R18 2.12830 -0.00483 0.00000 -0.00119 -0.00061 2.12768 R19 2.87314 -0.00723 0.00000 0.00589 0.00643 2.87957 R20 5.12509 0.00339 0.00000 0.21594 0.21628 5.34137 R21 2.10934 -0.00061 0.00000 0.00456 0.00456 2.11390 R22 2.11586 0.00355 0.00000 -0.00414 -0.00414 2.11172 R23 2.68667 -0.00462 0.00000 -0.00593 -0.00610 2.68058 R24 2.33536 -0.03063 0.00000 -0.01086 -0.01172 2.32364 R25 2.65683 0.00179 0.00000 -0.00474 -0.00497 2.65186 R26 2.30757 -0.00224 0.00000 -0.00237 -0.00237 2.30520 A1 1.92740 -0.00340 0.00000 -0.00753 -0.00810 1.91931 A2 1.47596 0.00237 0.00000 -0.03310 -0.03252 1.44344 A3 1.77154 0.00465 0.00000 0.00617 0.00639 1.77792 A4 2.17137 0.00037 0.00000 0.01702 0.01681 2.18819 A5 1.86248 -0.00092 0.00000 0.00436 0.00437 1.86685 A6 2.14203 -0.00126 0.00000 -0.00359 -0.00420 2.13782 A7 1.50202 0.00303 0.00000 -0.00574 -0.00548 1.49654 A8 1.64109 -0.00060 0.00000 -0.00576 -0.00579 1.63530 A9 1.95773 -0.00200 0.00000 -0.03007 -0.03001 1.92773 A10 2.20375 0.00027 0.00000 -0.01947 -0.01966 2.18409 A11 1.93078 -0.00226 0.00000 0.03467 0.03376 1.96455 A12 2.07054 0.00175 0.00000 0.00034 0.00062 2.07116 A13 1.61915 0.00151 0.00000 -0.00616 -0.00611 1.61303 A14 1.82657 0.00018 0.00000 -0.03008 -0.03025 1.79632 A15 1.73083 0.00205 0.00000 -0.00117 -0.00079 1.73003 A16 2.04947 -0.00003 0.00000 0.01279 0.01238 2.06185 A17 2.09125 -0.00115 0.00000 0.00617 0.00577 2.09702 A18 2.02173 -0.00076 0.00000 0.00036 0.00030 2.02203 A19 1.80658 0.00073 0.00000 0.00490 0.00479 1.81136 A20 2.17021 -0.00007 0.00000 0.00899 0.00914 2.17935 A21 1.84844 -0.00292 0.00000 0.00427 0.00401 1.85245 A22 1.68334 0.00051 0.00000 -0.01135 -0.01139 1.67195 A23 1.86062 0.00331 0.00000 -0.03056 -0.03037 1.83025 A24 2.04495 0.00008 0.00000 0.01103 0.01049 2.05544 A25 2.13705 -0.00022 0.00000 -0.00438 -0.00413 2.13291 A26 2.00620 -0.00138 0.00000 0.01362 0.01304 2.01924 A27 2.12940 0.00171 0.00000 -0.00954 -0.00917 2.12023 A28 2.06781 0.00165 0.00000 -0.00121 -0.00124 2.06657 A29 2.08256 -0.00161 0.00000 0.00709 0.00715 2.08971 A30 2.11078 0.00027 0.00000 -0.00462 -0.00462 2.10616 A31 1.98430 0.00035 0.00000 -0.01845 -0.01825 1.96604 A32 1.92220 -0.00434 0.00000 0.00403 0.00516 1.92736 A33 1.88939 0.00161 0.00000 0.02463 0.02350 1.91289 A34 1.85483 0.00131 0.00000 0.00257 0.00182 1.85665 A35 1.98895 -0.00057 0.00000 -0.02194 -0.02106 1.96789 A36 1.81609 0.00146 0.00000 0.01175 0.01102 1.82711 A37 2.45693 -0.00268 0.00000 -0.06622 -0.06500 2.39192 A38 1.82339 0.00454 0.00000 0.02437 0.02250 1.84589 A39 1.98925 -0.00144 0.00000 -0.01713 -0.01539 1.97386 A40 1.85430 0.00076 0.00000 0.01229 0.01123 1.86554 A41 1.99454 -0.00156 0.00000 -0.01875 -0.01866 1.97587 A42 1.95179 -0.00479 0.00000 0.01522 0.01572 1.96751 A43 1.84812 0.00231 0.00000 -0.01313 -0.01325 1.83487 A44 1.90196 0.00081 0.00000 0.00143 0.00155 1.90351 A45 2.35072 0.00055 0.00000 0.00827 0.00746 2.35818 A46 2.01966 -0.00124 0.00000 -0.00363 -0.00378 2.01587 A47 1.91463 -0.00177 0.00000 -0.00142 -0.00143 1.91321 A48 2.33744 0.00104 0.00000 0.00142 0.00131 2.33875 A49 2.02918 0.00075 0.00000 0.00135 0.00124 2.03042 A50 1.87848 0.00484 0.00000 -0.00366 -0.00385 1.87463 A51 0.86425 0.00124 0.00000 -0.02341 -0.02228 0.84197 D1 -1.01578 0.00137 0.00000 0.02410 0.02375 -0.99203 D2 3.06611 0.00096 0.00000 0.04364 0.04341 3.10953 D3 0.91603 0.00000 0.00000 0.05687 0.05562 0.97165 D4 1.16195 0.00220 0.00000 0.02852 0.02874 1.19069 D5 -1.03935 0.00179 0.00000 0.04807 0.04841 -0.99094 D6 3.09375 0.00083 0.00000 0.06130 0.06062 -3.12882 D7 -2.98608 0.00142 0.00000 0.01898 0.01877 -2.96730 D8 1.09581 0.00101 0.00000 0.03853 0.03844 1.13425 D9 -1.05427 0.00005 0.00000 0.05176 0.05065 -1.00363 D10 -0.12085 -0.00062 0.00000 -0.01624 -0.01607 -0.13692 D11 1.75888 0.00059 0.00000 -0.02287 -0.02277 1.73611 D12 -2.07506 -0.00348 0.00000 0.01395 0.01407 -2.06099 D13 -1.82473 -0.00136 0.00000 0.02438 0.02466 -1.80007 D14 0.05500 -0.00014 0.00000 0.01775 0.01796 0.07296 D15 2.50424 -0.00421 0.00000 0.05457 0.05480 2.55904 D16 1.79051 0.00277 0.00000 -0.01030 -0.01016 1.78035 D17 -2.61294 0.00399 0.00000 -0.01693 -0.01686 -2.62981 D18 -0.16370 -0.00008 0.00000 0.01989 0.01998 -0.14372 D19 2.20579 -0.00252 0.00000 -0.02903 -0.02963 2.17615 D20 -0.76527 -0.00336 0.00000 -0.07585 -0.07677 -0.84205 D21 0.18711 -0.00041 0.00000 -0.02496 -0.02505 0.16206 D22 -2.78395 -0.00125 0.00000 -0.07178 -0.07219 -2.85614 D23 -2.49069 0.00309 0.00000 -0.06579 -0.06560 -2.55629 D24 0.82143 0.00225 0.00000 -0.11261 -0.11274 0.70869 D25 -1.77727 -0.00106 0.00000 0.01625 0.01623 -1.76103 D26 1.21165 -0.00011 0.00000 0.01338 0.01356 1.22522 D27 -0.16968 0.00039 0.00000 0.00571 0.00613 -0.16355 D28 2.81924 0.00134 0.00000 0.00285 0.00346 2.82270 D29 2.54724 0.00012 0.00000 0.04789 0.04815 2.59539 D30 -0.74702 0.00107 0.00000 0.04502 0.04548 -0.70154 D31 -0.35153 -0.00410 0.00000 -0.08300 -0.08182 -0.43335 D32 1.83742 -0.00368 0.00000 -0.09978 -0.09892 1.73850 D33 -2.41751 -0.00115 0.00000 -0.11728 -0.11632 -2.53383 D34 1.29341 -0.00241 0.00000 -0.08675 -0.08673 1.20669 D35 -2.80082 -0.00199 0.00000 -0.10353 -0.10383 -2.90465 D36 -0.77257 0.00054 0.00000 -0.12103 -0.12123 -0.89380 D37 -2.23634 -0.00297 0.00000 -0.05453 -0.05399 -2.29034 D38 -0.04739 -0.00255 0.00000 -0.07131 -0.07110 -0.11849 D39 1.98086 -0.00002 0.00000 -0.08882 -0.08850 1.89236 D40 1.15298 0.00010 0.00000 0.01346 0.01379 1.16676 D41 -1.07522 -0.00027 0.00000 0.00659 0.00682 -1.06840 D42 3.09827 -0.00160 0.00000 0.00876 0.00886 3.10713 D43 -3.04812 0.00060 0.00000 0.01884 0.01911 -3.02901 D44 1.00686 0.00023 0.00000 0.01196 0.01215 1.01901 D45 -1.10283 -0.00110 0.00000 0.01414 0.01418 -1.08865 D46 -0.95546 0.00063 0.00000 0.00865 0.00931 -0.94615 D47 3.09953 0.00027 0.00000 0.00178 0.00235 3.10188 D48 0.98983 -0.00106 0.00000 0.00395 0.00438 0.99421 D49 -1.26047 -0.00040 0.00000 0.00851 0.00805 -1.25243 D50 1.65935 0.00117 0.00000 0.01413 0.01393 1.67328 D51 3.13623 -0.00144 0.00000 0.04368 0.04369 -3.10327 D52 -0.22714 0.00012 0.00000 0.04931 0.04957 -0.17756 D53 0.52355 0.00269 0.00000 0.00455 0.00444 0.52799 D54 -2.83981 0.00425 0.00000 0.01017 0.01032 -2.82949 D55 -2.27477 -0.00209 0.00000 -0.06714 -0.06704 -2.34181 D56 -0.19554 -0.00325 0.00000 -0.07327 -0.07318 -0.26872 D57 1.77945 -0.00290 0.00000 -0.04399 -0.04413 1.73532 D58 2.28812 -0.00483 0.00000 -0.06072 -0.06077 2.22735 D59 -1.91584 -0.00599 0.00000 -0.06684 -0.06691 -1.98274 D60 0.05915 -0.00563 0.00000 -0.03757 -0.03786 0.02129 D61 -0.33261 -0.00097 0.00000 -0.10284 -0.10264 -0.43525 D62 1.74662 -0.00213 0.00000 -0.10897 -0.10878 1.63784 D63 -2.56158 -0.00178 0.00000 -0.07969 -0.07973 -2.64130 D64 0.09044 0.00031 0.00000 -0.00857 -0.00865 0.08179 D65 -2.97987 -0.00004 0.00000 -0.03367 -0.03382 -3.01369 D66 -1.82565 -0.00065 0.00000 -0.00333 -0.00328 -1.82893 D67 1.38723 -0.00099 0.00000 -0.02843 -0.02846 1.35877 D68 2.59797 -0.00337 0.00000 0.02443 0.02471 2.62268 D69 -0.47233 -0.00372 0.00000 -0.00067 -0.00047 -0.47280 D70 -0.15760 0.00113 0.00000 -0.01420 -0.01395 -0.17155 D71 -3.07369 -0.00022 0.00000 -0.02147 -0.02145 -3.09515 D72 2.83206 0.00189 0.00000 -0.01657 -0.01614 2.81593 D73 -0.08403 0.00055 0.00000 -0.02384 -0.02364 -0.10767 D74 1.67124 -0.00200 0.00000 -0.02623 -0.02529 1.64595 D75 -2.45535 -0.00332 0.00000 -0.04470 -0.04334 -2.49869 D76 -0.35036 -0.00265 0.00000 -0.06280 -0.06116 -0.41151 D77 -0.87350 0.00319 0.00000 0.06990 0.07073 -0.80278 D78 -3.05911 0.00267 0.00000 0.08560 0.08575 -2.97337 D79 1.12479 0.00438 0.00000 0.10501 0.10496 1.22975 D80 -3.09980 0.00185 0.00000 0.09102 0.09202 -3.00778 D81 0.99777 0.00133 0.00000 0.10672 0.10704 1.10481 D82 -1.10151 0.00304 0.00000 0.12613 0.12625 -0.97525 D83 1.17102 -0.00033 0.00000 0.09146 0.09352 1.26454 D84 -1.01459 -0.00085 0.00000 0.10716 0.10854 -0.90605 D85 -3.11387 0.00086 0.00000 0.12657 0.12775 -2.98612 D86 -1.72534 0.00493 0.00000 0.06361 0.06359 -1.66175 D87 -0.12986 0.00014 0.00000 0.02029 0.02025 -0.10961 D88 2.87741 0.00095 0.00000 0.05838 0.05820 2.93560 D89 1.60217 0.00160 0.00000 0.07293 0.07258 1.67475 D90 -1.36034 0.00056 0.00000 0.02331 0.02274 -1.33760 D91 0.02583 -0.00088 0.00000 -0.00687 -0.00689 0.01894 D92 3.11018 -0.00056 0.00000 0.01331 0.01335 3.12353 Item Value Threshold Converged? Maximum Force 0.030628 0.000450 NO RMS Force 0.003804 0.000300 NO Maximum Displacement 0.174287 0.001800 NO RMS Displacement 0.038317 0.001200 NO Predicted change in Energy=-4.771973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295781 -0.562203 0.615797 2 6 0 0.580278 0.105510 2.594249 3 6 0 1.105742 1.760804 0.543786 4 6 0 0.150944 0.289955 -0.423047 5 1 0 0.160275 -1.511290 0.892434 6 1 0 0.970682 0.060376 -1.112412 7 6 0 1.833782 -0.050921 1.972443 8 1 0 2.465063 -0.933564 2.141658 9 6 0 2.138147 0.880452 0.988385 10 1 0 3.077213 0.809272 0.419301 11 1 0 1.342468 2.474507 -0.264478 12 1 0 0.059534 -0.669547 3.167237 13 6 0 0.004787 2.179170 1.490922 14 1 0 -0.122299 3.289121 1.539989 15 1 0 -0.984435 1.760985 1.152898 16 6 0 0.241985 1.552099 2.859316 17 1 0 -0.621890 1.679692 3.558436 18 1 0 1.117084 1.997662 3.392629 19 6 0 -1.740424 -0.284606 0.812465 20 6 0 -1.075648 0.935032 -0.988385 21 8 0 -2.196853 0.557999 -0.233400 22 8 0 -2.560427 -0.521295 1.697635 23 8 0 -1.288236 1.653036 -1.951365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264419 0.000000 3 C 2.714003 2.687100 0.000000 4 C 1.415956 3.053264 2.002448 0.000000 5 H 1.088706 2.384664 3.423750 2.230484 0.000000 6 H 2.231197 3.727437 2.377538 1.095400 2.673257 7 C 2.576225 1.407972 2.419390 2.947288 2.469762 8 H 3.176227 2.199301 3.414757 3.664676 2.684469 9 C 2.853783 2.367760 1.427777 2.507947 3.105095 10 H 3.646456 3.385316 2.192626 3.089060 3.757312 11 H 3.560948 3.790172 1.103949 2.493419 4.315392 12 H 2.578298 1.095538 3.726077 3.717410 2.427635 13 C 2.893322 2.418384 1.511357 2.693282 3.741906 14 H 3.964458 3.426435 2.199150 3.594881 4.852126 15 H 2.481920 2.695629 2.177121 2.436517 3.476490 16 C 3.129352 1.509080 2.480185 3.517840 3.641381 17 H 3.713700 2.202933 3.475544 4.287289 4.231042 18 H 4.032356 2.122689 2.858695 4.290579 4.413525 19 C 1.484161 2.951712 3.515188 2.331069 2.263583 20 C 2.328800 4.033047 2.790683 1.496750 3.324076 21 O 2.364332 3.989085 3.599707 2.370647 3.332493 22 O 2.510113 3.325783 4.469914 3.536517 3.005105 23 O 3.533069 5.152552 3.459555 2.502996 4.494256 6 7 8 9 10 6 H 0.000000 7 C 3.205255 0.000000 8 H 3.716189 1.098275 0.000000 9 C 2.539458 1.388691 2.174297 0.000000 10 H 2.710068 2.167557 2.525612 1.100349 0.000000 11 H 2.585584 3.409251 4.320262 2.178023 2.499981 12 H 4.436032 2.226699 2.628324 3.386816 4.341019 13 C 3.492791 2.924105 4.020637 2.547633 3.530551 14 H 4.319102 3.894760 4.988739 3.348966 4.200294 15 H 3.441829 3.449203 4.487457 3.248526 4.235671 16 C 4.304749 2.426939 3.411104 2.747167 3.813658 17 H 5.193775 3.397164 4.285516 3.855094 4.929012 18 H 4.906109 2.593700 3.460356 2.840971 3.754338 19 C 3.342792 3.764984 4.458029 4.053593 4.955883 20 C 2.228873 4.266543 5.081875 3.773470 4.386760 21 O 3.324691 4.634927 5.440507 4.515413 5.320238 22 O 4.550103 4.427848 5.061884 4.954243 5.931908 23 O 2.888446 5.295917 6.126222 4.580297 5.038764 11 12 13 14 15 11 H 0.000000 12 H 4.827801 0.000000 13 C 2.226667 3.305785 0.000000 14 H 2.462771 4.283929 1.118280 0.000000 15 H 2.816477 3.324893 1.125922 1.796752 0.000000 16 C 3.438022 2.250291 1.523805 2.211464 2.111777 17 H 4.370938 2.477155 2.217389 2.629445 2.434062 18 H 3.694944 2.878058 2.210574 2.576084 3.080388 19 C 4.275129 2.988810 3.094553 3.989881 2.207228 20 C 2.956571 4.597011 2.976942 3.583754 2.296870 21 O 4.025017 4.261747 3.232445 3.861051 2.199763 22 O 5.296915 3.007641 3.730357 4.526433 2.826533 23 O 3.231254 5.780222 3.714575 4.028119 3.120961 16 17 18 19 20 16 C 0.000000 17 H 1.118627 0.000000 18 H 1.117474 1.775564 0.000000 19 C 3.390137 3.556676 4.475639 0.000000 20 C 4.113604 4.629687 5.013037 2.274314 0.000000 21 O 4.062149 4.256374 5.118876 1.418500 1.403302 22 O 3.674503 3.473450 4.768882 1.229615 3.397081 23 O 5.049200 5.550012 5.870486 3.405537 1.219858 21 22 23 21 O 0.000000 22 O 2.241864 0.000000 23 O 2.230717 4.434116 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184476 0.490188 -1.132946 2 6 0 -1.794825 1.015719 -0.166626 3 6 0 -0.893512 -1.442354 0.438371 4 6 0 0.504693 -0.864453 -0.873442 5 1 0 -0.312605 0.859977 -2.028181 6 1 0 0.346519 -1.690787 -1.574908 7 6 0 -2.326411 -0.046559 -0.922514 8 1 0 -2.886968 0.119661 -1.852221 9 6 0 -1.937254 -1.319940 -0.528151 10 1 0 -2.269054 -2.207003 -1.088325 11 1 0 -0.562350 -2.456747 0.721286 12 1 0 -1.755629 2.061785 -0.489755 13 6 0 -0.698325 -0.369519 1.484854 14 1 0 -0.667822 -0.781966 2.523848 15 1 0 0.281542 0.161586 1.325209 16 6 0 -1.757035 0.712592 1.311213 17 1 0 -1.568971 1.618301 1.940220 18 1 0 -2.779967 0.365782 1.597712 19 6 0 1.135682 1.317652 -0.349847 20 6 0 1.781061 -0.847857 -0.091859 21 8 0 2.141372 0.477958 0.193883 22 8 0 1.179348 2.494103 0.005132 23 8 0 2.552281 -1.712486 0.289835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708929 0.8380025 0.6607556 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 469.9194931054 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.005584 0.001096 0.009975 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.258089984471E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.007691996 -0.004269171 0.022999672 2 6 -0.000218913 0.002318309 -0.004162279 3 6 -0.004823139 -0.009635571 -0.002376993 4 6 0.009371267 0.015015727 -0.005422788 5 1 -0.003552226 -0.004080016 -0.002144662 6 1 -0.000197781 -0.002516765 -0.002003262 7 6 0.000690554 0.001141853 -0.003017135 8 1 -0.000196872 0.000533107 0.000747418 9 6 -0.001155735 0.005199227 0.000787305 10 1 -0.000497633 0.001843605 0.001062261 11 1 -0.002026027 -0.001447442 -0.000362112 12 1 0.003045610 -0.000902116 0.001966487 13 6 0.007271944 -0.000704931 0.008473646 14 1 0.005772694 -0.000536620 0.001311619 15 1 -0.000158448 0.012687022 0.001074314 16 6 -0.007011454 -0.009792469 -0.007446799 17 1 -0.003627642 -0.001813070 -0.005281530 18 1 0.003286920 0.005049677 -0.000772610 19 6 -0.009972675 -0.004766325 0.013065222 20 6 0.000154489 -0.000889159 -0.006281632 21 8 0.000577818 -0.003550439 0.003766773 22 8 0.010664133 -0.000807275 -0.015797249 23 8 0.000295113 0.001922841 -0.000185666 ------------------------------------------------------------------- Cartesian Forces: Max 0.022999672 RMS 0.006062561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019510778 RMS 0.002746031 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06529 0.00295 0.00690 0.01096 0.01352 Eigenvalues --- 0.01464 0.01629 0.02115 0.02215 0.02392 Eigenvalues --- 0.02866 0.03041 0.03293 0.03563 0.03691 Eigenvalues --- 0.04310 0.04669 0.04872 0.05825 0.06309 Eigenvalues --- 0.06700 0.06871 0.07202 0.07752 0.08085 Eigenvalues --- 0.08167 0.09277 0.10022 0.10690 0.10830 Eigenvalues --- 0.11451 0.12775 0.13715 0.15342 0.15615 Eigenvalues --- 0.15978 0.17611 0.20013 0.21151 0.23001 Eigenvalues --- 0.24967 0.26333 0.28821 0.31054 0.32527 Eigenvalues --- 0.33849 0.34164 0.34244 0.34311 0.34350 Eigenvalues --- 0.34442 0.34976 0.35257 0.35812 0.35831 Eigenvalues --- 0.36433 0.39767 0.40485 0.50218 0.69068 Eigenvalues --- 0.71299 0.87847 1.096211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D23 1 0.53246 0.50274 0.18163 -0.17909 -0.16060 R2 D36 D60 D30 D17 1 -0.13927 -0.13809 0.13322 0.12952 -0.12262 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09706 0.53246 -0.01147 -0.06529 2 R2 -0.06052 -0.13927 0.01069 0.00295 3 R3 0.00717 -0.00782 -0.00030 0.00690 4 R4 -0.01035 0.00505 0.00155 0.01096 5 R5 0.06101 -0.10134 0.00196 0.01352 6 R6 0.00710 -0.00187 0.00077 0.01464 7 R7 -0.00137 -0.00286 -0.00071 0.01629 8 R8 -0.07518 0.50274 -0.00064 0.02115 9 R9 0.01506 -0.11123 0.00135 0.02215 10 R10 0.00745 -0.00055 -0.00010 0.02392 11 R11 -0.00118 -0.01855 -0.00012 0.02866 12 R12 0.00745 -0.00959 0.00072 0.03041 13 R13 -0.00110 0.00010 0.00059 0.03293 14 R14 0.00408 0.00022 -0.00174 0.03563 15 R15 -0.04163 0.10239 0.00027 0.03691 16 R16 0.00416 0.00258 -0.00092 0.04310 17 R17 0.00819 0.00065 0.00015 0.04669 18 R18 0.00560 0.00961 0.00019 0.04872 19 R19 -0.01094 0.01792 -0.00054 0.05825 20 R20 0.57540 0.05045 -0.00035 0.06309 21 R21 0.00820 0.00337 0.00024 0.06700 22 R22 0.00834 -0.01175 -0.00021 0.06871 23 R23 -0.01266 -0.00219 -0.00039 0.07202 24 R24 -0.00918 0.00377 0.00027 0.07752 25 R25 -0.01119 -0.01254 0.00119 0.08085 26 R26 -0.00644 -0.00489 -0.00034 0.08167 27 A1 -0.07416 0.00592 0.00000 0.09277 28 A2 0.05731 -0.09198 -0.00118 0.10022 29 A3 0.03746 -0.06137 -0.00058 0.10690 30 A4 -0.00632 0.04190 -0.00152 0.10830 31 A5 0.04672 0.01447 -0.00073 0.11451 32 A6 -0.05637 0.01225 -0.00122 0.12775 33 A7 0.02083 -0.10153 -0.00042 0.13715 34 A8 -0.03904 -0.02479 0.00032 0.15342 35 A9 -0.02465 -0.02013 -0.00024 0.15615 36 A10 0.04347 -0.00271 0.00088 0.15978 37 A11 -0.06376 0.05553 0.00115 0.17611 38 A12 0.03860 0.00228 0.00011 0.20013 39 A13 -0.01575 -0.05089 -0.00423 0.21151 40 A14 0.10434 -0.04205 -0.00469 0.23001 41 A15 -0.01498 -0.03522 0.00019 0.24967 42 A16 -0.01190 0.02869 -0.00576 0.26333 43 A17 -0.01219 0.02139 -0.00610 0.28821 44 A18 -0.01035 0.01118 0.00143 0.31054 45 A19 0.13743 -0.02888 0.00312 0.32527 46 A20 -0.01879 0.04639 0.00206 0.33849 47 A21 -0.02739 0.02189 -0.00132 0.34164 48 A22 -0.03206 -0.06321 -0.00072 0.34244 49 A23 0.00728 -0.05306 -0.00023 0.34311 50 A24 -0.02453 0.02644 -0.00009 0.34350 51 A25 -0.04809 0.01492 -0.00070 0.34442 52 A26 0.05105 0.02008 -0.00598 0.34976 53 A27 0.00146 -0.03279 -0.00530 0.35257 54 A28 -0.00238 0.00636 0.00006 0.35812 55 A29 -0.00550 0.02571 -0.00324 0.35831 56 A30 0.00673 -0.03124 -0.00008 0.36433 57 A31 0.00403 -0.00866 0.00110 0.39767 58 A32 0.00545 0.00572 0.00450 0.40485 59 A33 -0.00383 0.01017 0.01246 0.50218 60 A34 -0.00680 0.00118 0.00418 0.69068 61 A35 0.01070 -0.02121 -0.02050 0.71299 62 A36 -0.01055 0.01467 0.00004 0.87847 63 A37 -0.09869 0.03817 -0.01360 1.09621 64 A38 0.08966 0.00319 0.000001000.00000 65 A39 0.01921 -0.01183 0.000001000.00000 66 A40 0.01060 -0.00475 0.000001000.00000 67 A41 0.02727 0.00521 0.000001000.00000 68 A42 0.05329 0.03289 0.000001000.00000 69 A43 -0.19847 -0.02432 0.000001000.00000 70 A44 -0.03746 -0.00750 0.000001000.00000 71 A45 0.04945 0.01655 0.000001000.00000 72 A46 -0.00984 -0.00726 0.000001000.00000 73 A47 0.00430 -0.00623 0.000001000.00000 74 A48 0.01137 -0.00110 0.000001000.00000 75 A49 -0.01591 0.00685 0.000001000.00000 76 A50 0.00927 -0.02115 0.000001000.00000 77 A51 -0.02546 0.02324 0.000001000.00000 78 D1 0.05834 -0.02841 0.000001000.00000 79 D2 0.01239 -0.02410 0.000001000.00000 80 D3 -0.00394 -0.00835 0.000001000.00000 81 D4 0.06456 -0.01561 0.000001000.00000 82 D5 0.01862 -0.01131 0.000001000.00000 83 D6 0.00229 0.00445 0.000001000.00000 84 D7 0.01581 -0.01727 0.000001000.00000 85 D8 -0.03014 -0.01297 0.000001000.00000 86 D9 -0.04647 0.00279 0.000001000.00000 87 D10 -0.01258 0.02248 0.000001000.00000 88 D11 0.04740 -0.06147 0.000001000.00000 89 D12 -0.06535 0.08454 0.000001000.00000 90 D13 -0.02898 0.11958 0.000001000.00000 91 D14 0.03100 0.03562 0.000001000.00000 92 D15 -0.08174 0.18163 0.000001000.00000 93 D16 0.02018 -0.03866 0.000001000.00000 94 D17 0.08016 -0.12262 0.000001000.00000 95 D18 -0.03259 0.02340 0.000001000.00000 96 D19 -0.02479 -0.01364 0.000001000.00000 97 D20 -0.04591 -0.03214 0.000001000.00000 98 D21 0.02362 0.00116 0.000001000.00000 99 D22 0.00250 -0.01733 0.000001000.00000 100 D23 0.05666 -0.16060 0.000001000.00000 101 D24 0.03553 -0.17909 0.000001000.00000 102 D25 -0.00089 0.05688 0.000001000.00000 103 D26 0.03130 0.06965 0.000001000.00000 104 D27 -0.03648 -0.04460 0.000001000.00000 105 D28 -0.00428 -0.03182 0.000001000.00000 106 D29 0.02200 0.11675 0.000001000.00000 107 D30 0.05420 0.12952 0.000001000.00000 108 D31 -0.06895 0.00318 0.000001000.00000 109 D32 0.04128 0.00450 0.000001000.00000 110 D33 -0.18250 -0.03425 0.000001000.00000 111 D34 -0.08146 -0.10066 0.000001000.00000 112 D35 0.02876 -0.09935 0.000001000.00000 113 D36 -0.19501 -0.13809 0.000001000.00000 114 D37 -0.02400 0.04697 0.000001000.00000 115 D38 0.08622 0.04829 0.000001000.00000 116 D39 -0.13756 0.00954 0.000001000.00000 117 D40 -0.00399 -0.00222 0.000001000.00000 118 D41 -0.01530 -0.01826 0.000001000.00000 119 D42 0.02080 -0.00858 0.000001000.00000 120 D43 -0.00224 0.00549 0.000001000.00000 121 D44 -0.01355 -0.01055 0.000001000.00000 122 D45 0.02254 -0.00087 0.000001000.00000 123 D46 0.01403 -0.00813 0.000001000.00000 124 D47 0.00272 -0.02417 0.000001000.00000 125 D48 0.03882 -0.01449 0.000001000.00000 126 D49 0.11319 -0.03540 0.000001000.00000 127 D50 0.10816 -0.03510 0.000001000.00000 128 D51 0.00440 0.03626 0.000001000.00000 129 D52 -0.00063 0.03657 0.000001000.00000 130 D53 0.08415 -0.10367 0.000001000.00000 131 D54 0.07912 -0.10336 0.000001000.00000 132 D55 -0.14719 0.03033 0.000001000.00000 133 D56 -0.14945 0.03005 0.000001000.00000 134 D57 -0.16132 0.05683 0.000001000.00000 135 D58 -0.11642 0.10672 0.000001000.00000 136 D59 -0.11869 0.10643 0.000001000.00000 137 D60 -0.13056 0.13322 0.000001000.00000 138 D61 -0.03801 -0.03479 0.000001000.00000 139 D62 -0.04027 -0.03507 0.000001000.00000 140 D63 -0.05214 -0.00828 0.000001000.00000 141 D64 0.02918 -0.04095 0.000001000.00000 142 D65 0.03655 -0.02728 0.000001000.00000 143 D66 -0.11571 0.00396 0.000001000.00000 144 D67 -0.10834 0.01764 0.000001000.00000 145 D68 -0.07141 0.10176 0.000001000.00000 146 D69 -0.06404 0.11544 0.000001000.00000 147 D70 -0.02303 -0.04746 0.000001000.00000 148 D71 -0.01637 -0.05513 0.000001000.00000 149 D72 0.00405 -0.03021 0.000001000.00000 150 D73 0.01072 -0.03788 0.000001000.00000 151 D74 -0.07584 0.02872 0.000001000.00000 152 D75 -0.07202 0.02227 0.000001000.00000 153 D76 -0.06811 0.00573 0.000001000.00000 154 D77 0.07548 -0.03674 0.000001000.00000 155 D78 -0.02992 -0.02742 0.000001000.00000 156 D79 0.17070 -0.02329 0.000001000.00000 157 D80 0.06513 -0.01735 0.000001000.00000 158 D81 -0.04027 -0.00804 0.000001000.00000 159 D82 0.16035 -0.00391 0.000001000.00000 160 D83 0.07420 -0.01703 0.000001000.00000 161 D84 -0.03120 -0.00772 0.000001000.00000 162 D85 0.16942 -0.00359 0.000001000.00000 163 D86 0.16878 -0.08569 0.000001000.00000 164 D87 -0.00033 -0.02374 0.000001000.00000 165 D88 0.02139 -0.00738 0.000001000.00000 166 D89 0.06400 -0.00634 0.000001000.00000 167 D90 0.04293 -0.02584 0.000001000.00000 168 D91 -0.01572 0.04305 0.000001000.00000 169 D92 -0.02093 0.03192 0.000001000.00000 RFO step: Lambda0=1.955111208D-03 Lambda=-1.07391477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03725524 RMS(Int)= 0.00300429 Iteration 2 RMS(Cart)= 0.00273140 RMS(Int)= 0.00046178 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00046176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27913 -0.00502 0.00000 0.05628 0.05596 4.33509 R2 2.67577 0.01556 0.00000 0.00481 0.00488 2.68065 R3 2.05736 0.00152 0.00000 0.00119 0.00119 2.05854 R4 2.80466 -0.00348 0.00000 -0.01026 -0.01102 2.79364 R5 2.66068 0.00032 0.00000 -0.01995 -0.02020 2.64048 R6 2.07027 0.00022 0.00000 0.00115 0.00115 2.07142 R7 2.85175 -0.00424 0.00000 -0.02059 -0.02041 2.83134 R8 3.78408 -0.00276 0.00000 0.10367 0.10376 3.88784 R9 2.69811 -0.00427 0.00000 -0.04142 -0.04145 2.65666 R10 2.08616 -0.00111 0.00000 -0.00296 -0.00296 2.08320 R11 2.85605 -0.00322 0.00000 -0.01969 -0.01915 2.83690 R12 2.07001 0.00164 0.00000 -0.00038 -0.00038 2.06963 R13 2.82845 0.00064 0.00000 0.00051 0.00047 2.82891 R14 2.07544 -0.00043 0.00000 0.00039 0.00039 2.07583 R15 2.62425 0.00002 0.00000 0.01064 0.01041 2.63465 R16 2.07936 -0.00109 0.00000 -0.00179 -0.00179 2.07757 R17 2.11324 -0.00113 0.00000 0.00159 0.00159 2.11483 R18 2.12768 -0.00251 0.00000 -0.00266 -0.00201 2.12568 R19 2.87957 -0.00910 0.00000 -0.00258 -0.00203 2.87755 R20 5.34137 0.00438 0.00000 0.23854 0.23883 5.58020 R21 2.11390 -0.00071 0.00000 0.00239 0.00239 2.11629 R22 2.11172 0.00422 0.00000 -0.00237 -0.00237 2.10935 R23 2.68058 -0.00052 0.00000 0.00046 0.00037 2.68094 R24 2.32364 -0.01951 0.00000 -0.01582 -0.01642 2.30721 R25 2.65186 0.00416 0.00000 0.00747 0.00726 2.65911 R26 2.30520 0.00123 0.00000 0.00241 0.00241 2.30761 A1 1.91931 -0.00284 0.00000 -0.00919 -0.00984 1.90947 A2 1.44344 0.00181 0.00000 -0.00817 -0.00761 1.43582 A3 1.77792 0.00284 0.00000 0.01745 0.01751 1.79543 A4 2.18819 0.00043 0.00000 0.00892 0.00911 2.19729 A5 1.86685 -0.00043 0.00000 0.00244 0.00251 1.86936 A6 2.13782 -0.00085 0.00000 -0.01144 -0.01166 2.12616 A7 1.49654 0.00236 0.00000 0.00278 0.00327 1.49981 A8 1.63530 -0.00055 0.00000 0.00048 0.00059 1.63589 A9 1.92773 -0.00175 0.00000 -0.02721 -0.02763 1.90010 A10 2.18409 0.00063 0.00000 -0.01549 -0.01548 2.16861 A11 1.96455 -0.00218 0.00000 0.02348 0.02264 1.98718 A12 2.07116 0.00151 0.00000 -0.00031 0.00028 2.07145 A13 1.61303 0.00100 0.00000 -0.00463 -0.00457 1.60847 A14 1.79632 -0.00025 0.00000 -0.02314 -0.02319 1.77313 A15 1.73003 0.00146 0.00000 -0.00027 -0.00025 1.72978 A16 2.06185 0.00012 0.00000 0.01110 0.01084 2.07269 A17 2.09702 -0.00108 0.00000 -0.00003 -0.00035 2.09667 A18 2.02203 -0.00011 0.00000 0.00215 0.00231 2.02434 A19 1.81136 -0.00067 0.00000 0.00118 0.00108 1.81244 A20 2.17935 0.00028 0.00000 0.00558 0.00574 2.18509 A21 1.85245 -0.00122 0.00000 0.00534 0.00514 1.85759 A22 1.67195 0.00056 0.00000 -0.01061 -0.01052 1.66143 A23 1.83025 0.00214 0.00000 -0.01858 -0.01863 1.81162 A24 2.05544 -0.00028 0.00000 0.00681 0.00651 2.06195 A25 2.13291 -0.00017 0.00000 -0.00696 -0.00673 2.12618 A26 2.01924 -0.00085 0.00000 0.01508 0.01457 2.03381 A27 2.12023 0.00116 0.00000 -0.00841 -0.00810 2.11213 A28 2.06657 0.00154 0.00000 0.00104 0.00090 2.06747 A29 2.08971 -0.00135 0.00000 0.00150 0.00159 2.09130 A30 2.10616 0.00009 0.00000 -0.00216 -0.00208 2.10408 A31 1.96604 -0.00009 0.00000 -0.01497 -0.01451 1.95154 A32 1.92736 -0.00181 0.00000 -0.00169 -0.00124 1.92612 A33 1.91289 0.00048 0.00000 0.02552 0.02427 1.93716 A34 1.85665 0.00073 0.00000 -0.00004 -0.00067 1.85598 A35 1.96789 0.00004 0.00000 -0.02223 -0.02151 1.94638 A36 1.82711 0.00062 0.00000 0.01479 0.01467 1.84179 A37 2.39192 -0.00246 0.00000 -0.07532 -0.07418 2.31775 A38 1.84589 0.00521 0.00000 0.02592 0.02411 1.87000 A39 1.97386 -0.00119 0.00000 -0.01037 -0.00880 1.96505 A40 1.86554 -0.00016 0.00000 0.00283 0.00234 1.86788 A41 1.97587 -0.00202 0.00000 -0.01366 -0.01349 1.96238 A42 1.96751 -0.00524 0.00000 0.00057 0.00124 1.96875 A43 1.83487 0.00315 0.00000 -0.00519 -0.00551 1.82936 A44 1.90351 -0.00023 0.00000 -0.00177 -0.00176 1.90175 A45 2.35818 0.00020 0.00000 0.00298 0.00249 2.36067 A46 2.01587 0.00006 0.00000 0.00319 0.00282 2.01869 A47 1.91321 -0.00282 0.00000 -0.01116 -0.01116 1.90205 A48 2.33875 0.00110 0.00000 0.00432 0.00430 2.34305 A49 2.03042 0.00173 0.00000 0.00716 0.00715 2.03757 A50 1.87463 0.00467 0.00000 0.00825 0.00819 1.88283 A51 0.84197 0.00150 0.00000 -0.02219 -0.02143 0.82054 D1 -0.99203 0.00136 0.00000 0.03552 0.03524 -0.95679 D2 3.10953 0.00064 0.00000 0.05101 0.05070 -3.12296 D3 0.97165 -0.00023 0.00000 0.05967 0.05847 1.03012 D4 1.19069 0.00218 0.00000 0.04125 0.04143 1.23212 D5 -0.99094 0.00145 0.00000 0.05674 0.05689 -0.93405 D6 -3.12882 0.00059 0.00000 0.06540 0.06466 -3.06416 D7 -2.96730 0.00155 0.00000 0.02783 0.02778 -2.93952 D8 1.13425 0.00083 0.00000 0.04332 0.04324 1.17749 D9 -1.00363 -0.00003 0.00000 0.05197 0.05101 -0.95261 D10 -0.13692 -0.00036 0.00000 -0.02091 -0.02077 -0.15769 D11 1.73611 -0.00003 0.00000 -0.03120 -0.03097 1.70515 D12 -2.06099 -0.00201 0.00000 -0.00283 -0.00251 -2.06350 D13 -1.80007 -0.00078 0.00000 -0.00728 -0.00733 -1.80740 D14 0.07296 -0.00045 0.00000 -0.01756 -0.01752 0.05544 D15 2.55904 -0.00243 0.00000 0.01081 0.01093 2.56997 D16 1.78035 0.00143 0.00000 -0.00370 -0.00379 1.77656 D17 -2.62981 0.00176 0.00000 -0.01398 -0.01398 -2.64379 D18 -0.14372 -0.00022 0.00000 0.01439 0.01447 -0.12925 D19 2.17615 -0.00209 0.00000 -0.02006 -0.02060 2.15555 D20 -0.84205 -0.00243 0.00000 -0.06830 -0.06896 -0.91101 D21 0.16206 -0.00002 0.00000 -0.01840 -0.01836 0.14370 D22 -2.85614 -0.00036 0.00000 -0.06664 -0.06672 -2.92286 D23 -2.55629 0.00171 0.00000 -0.02110 -0.02121 -2.57750 D24 0.70869 0.00137 0.00000 -0.06934 -0.06957 0.63912 D25 -1.76103 -0.00024 0.00000 0.02165 0.02153 -1.73951 D26 1.22522 0.00086 0.00000 0.01894 0.01904 1.24426 D27 -0.16355 0.00072 0.00000 0.02506 0.02532 -0.13823 D28 2.82270 0.00181 0.00000 0.02235 0.02283 2.84553 D29 2.59539 0.00084 0.00000 0.04826 0.04854 2.64394 D30 -0.70154 0.00194 0.00000 0.04556 0.04606 -0.65548 D31 -0.43335 -0.00348 0.00000 -0.09038 -0.08966 -0.52301 D32 1.73850 -0.00309 0.00000 -0.09574 -0.09522 1.64328 D33 -2.53383 -0.00001 0.00000 -0.10587 -0.10514 -2.63897 D34 1.20669 -0.00240 0.00000 -0.08975 -0.08966 1.11703 D35 -2.90465 -0.00201 0.00000 -0.09511 -0.09522 -2.99987 D36 -0.89380 0.00107 0.00000 -0.10523 -0.10514 -0.99894 D37 -2.29034 -0.00243 0.00000 -0.07233 -0.07202 -2.36236 D38 -0.11849 -0.00203 0.00000 -0.07769 -0.07758 -0.19607 D39 1.89236 0.00104 0.00000 -0.08782 -0.08750 1.80486 D40 1.16676 0.00007 0.00000 0.01642 0.01676 1.18352 D41 -1.06840 -0.00024 0.00000 0.01417 0.01432 -1.05408 D42 3.10713 -0.00074 0.00000 0.01593 0.01603 3.12315 D43 -3.02901 0.00044 0.00000 0.02250 0.02281 -3.00620 D44 1.01901 0.00013 0.00000 0.02026 0.02037 1.03938 D45 -1.08865 -0.00038 0.00000 0.02201 0.02208 -1.06658 D46 -0.94615 0.00075 0.00000 0.01747 0.01812 -0.92804 D47 3.10188 0.00044 0.00000 0.01523 0.01567 3.11755 D48 0.99421 -0.00006 0.00000 0.01698 0.01738 1.01159 D49 -1.25243 -0.00093 0.00000 0.01519 0.01495 -1.23747 D50 1.67328 0.00052 0.00000 0.01689 0.01681 1.69009 D51 -3.10327 -0.00123 0.00000 0.04227 0.04225 -3.06102 D52 -0.17756 0.00022 0.00000 0.04396 0.04411 -0.13346 D53 0.52799 0.00119 0.00000 0.01207 0.01185 0.53984 D54 -2.82949 0.00265 0.00000 0.01377 0.01371 -2.81578 D55 -2.34181 -0.00185 0.00000 -0.07531 -0.07524 -2.41705 D56 -0.26872 -0.00221 0.00000 -0.08630 -0.08625 -0.35497 D57 1.73532 -0.00221 0.00000 -0.05472 -0.05475 1.68057 D58 2.22735 -0.00365 0.00000 -0.06966 -0.06960 2.15775 D59 -1.98274 -0.00402 0.00000 -0.08065 -0.08062 -2.06336 D60 0.02129 -0.00401 0.00000 -0.04907 -0.04912 -0.02782 D61 -0.43525 -0.00135 0.00000 -0.10162 -0.10152 -0.53677 D62 1.63784 -0.00172 0.00000 -0.11261 -0.11253 1.52531 D63 -2.64130 -0.00171 0.00000 -0.08103 -0.08103 -2.72234 D64 0.08179 -0.00006 0.00000 -0.00750 -0.00754 0.07425 D65 -3.01369 -0.00038 0.00000 -0.01647 -0.01661 -3.03030 D66 -1.82893 0.00030 0.00000 -0.00340 -0.00321 -1.83214 D67 1.35877 -0.00003 0.00000 -0.01237 -0.01229 1.34649 D68 2.62268 -0.00158 0.00000 0.01799 0.01824 2.64092 D69 -0.47280 -0.00191 0.00000 0.00902 0.00917 -0.46363 D70 -0.17155 0.00094 0.00000 -0.01480 -0.01474 -0.18629 D71 -3.09515 -0.00035 0.00000 -0.01699 -0.01708 -3.11223 D72 2.81593 0.00190 0.00000 -0.01736 -0.01709 2.79884 D73 -0.10767 0.00061 0.00000 -0.01955 -0.01944 -0.12711 D74 1.64595 -0.00144 0.00000 -0.00022 0.00025 1.64621 D75 -2.49869 -0.00215 0.00000 -0.01946 -0.01848 -2.51717 D76 -0.41151 -0.00145 0.00000 -0.03768 -0.03628 -0.44779 D77 -0.80278 0.00226 0.00000 0.07349 0.07440 -0.72838 D78 -2.97337 0.00134 0.00000 0.07677 0.07707 -2.89630 D79 1.22975 0.00249 0.00000 0.09296 0.09290 1.32265 D80 -3.00778 0.00198 0.00000 0.08994 0.09094 -2.91684 D81 1.10481 0.00105 0.00000 0.09322 0.09361 1.19843 D82 -0.97525 0.00221 0.00000 0.10941 0.10944 -0.86581 D83 1.26454 0.00072 0.00000 0.09214 0.09380 1.35834 D84 -0.90605 -0.00020 0.00000 0.09542 0.09647 -0.80958 D85 -2.98612 0.00095 0.00000 0.11161 0.11230 -2.87382 D86 -1.66175 0.00355 0.00000 0.04986 0.04982 -1.61193 D87 -0.10961 -0.00037 0.00000 0.01319 0.01319 -0.09642 D88 2.93560 -0.00009 0.00000 0.05094 0.05099 2.98659 D89 1.67475 0.00053 0.00000 0.06220 0.06150 1.73625 D90 -1.33760 0.00019 0.00000 0.01193 0.01099 -1.32661 D91 0.01894 -0.00014 0.00000 -0.00391 -0.00388 0.01506 D92 3.12353 0.00013 0.00000 0.00330 0.00342 3.12694 Item Value Threshold Converged? Maximum Force 0.019511 0.000450 NO RMS Force 0.002746 0.000300 NO Maximum Displacement 0.187671 0.001800 NO RMS Displacement 0.037795 0.001200 NO Predicted change in Energy=-5.978423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321005 -0.579076 0.627416 2 6 0 0.613378 0.111100 2.605590 3 6 0 1.125026 1.775469 0.544511 4 6 0 0.134667 0.255245 -0.425451 5 1 0 0.117224 -1.531639 0.922753 6 1 0 0.958992 0.018708 -1.106627 7 6 0 1.843969 -0.032561 1.959519 8 1 0 2.474422 -0.920257 2.105092 9 6 0 2.144188 0.908265 0.975394 10 1 0 3.082379 0.841661 0.406145 11 1 0 1.334758 2.468829 -0.286459 12 1 0 0.128838 -0.677832 3.192402 13 6 0 0.041857 2.196353 1.494915 14 1 0 -0.022988 3.309976 1.584745 15 1 0 -0.961571 1.849914 1.122867 16 6 0 0.222560 1.535849 2.854986 17 1 0 -0.689810 1.625367 3.498206 18 1 0 1.041635 1.999043 3.455412 19 6 0 -1.757225 -0.287994 0.822373 20 6 0 -1.079204 0.923960 -0.991434 21 8 0 -2.200801 0.563947 -0.221720 22 8 0 -2.587171 -0.551941 1.678047 23 8 0 -1.282123 1.649860 -1.952194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294033 0.000000 3 C 2.764373 2.698138 0.000000 4 C 1.418540 3.071994 2.057357 0.000000 5 H 1.089333 2.403477 3.477886 2.238507 0.000000 6 H 2.236659 3.729416 2.416617 1.095200 2.688965 7 C 2.600056 1.397283 2.405847 2.948326 2.510730 8 H 3.180305 2.185790 3.394587 3.641415 2.707045 9 C 2.900078 2.374108 1.405843 2.535148 3.172457 10 H 3.694656 3.386331 2.173103 3.118404 3.832960 11 H 3.586982 3.800424 1.102383 2.521803 4.352967 12 H 2.606006 1.096149 3.744650 3.736245 2.424959 13 C 2.930397 2.430744 1.501222 2.732091 3.772397 14 H 4.016219 3.417586 2.180535 3.660208 4.888674 15 H 2.560427 2.775321 2.166547 2.478305 3.555101 16 C 3.119365 1.498281 2.492018 3.522632 3.626859 17 H 3.638271 2.188165 3.469938 4.236989 4.153426 18 H 4.062148 2.114221 2.920665 4.350232 4.442365 19 C 1.478332 2.993142 3.555623 2.330543 2.251731 20 C 2.335521 4.057605 2.818301 1.496997 3.335494 21 O 2.358212 4.014767 3.621604 2.364575 3.327843 22 O 2.498013 3.397569 4.525720 3.533363 2.973892 23 O 3.542074 5.170502 3.470400 2.506629 4.510591 6 7 8 9 10 6 H 0.000000 7 C 3.191719 0.000000 8 H 3.673326 1.098483 0.000000 9 C 2.555546 1.394198 2.174572 0.000000 10 H 2.733955 2.170459 2.521981 1.099401 0.000000 11 H 2.610933 3.400098 4.301657 2.163980 2.486274 12 H 4.433506 2.208631 2.596685 3.390054 4.335377 13 C 3.514442 2.903709 4.000368 2.519697 3.502198 14 H 4.363510 3.846887 4.939907 3.291835 4.138234 15 H 3.465909 3.480626 4.521577 3.248722 4.228924 16 C 4.305628 2.427085 3.415506 2.760323 3.828484 17 H 5.148241 3.396516 4.293405 3.861394 4.940086 18 H 4.974009 2.647423 3.521157 2.925049 3.847363 19 C 3.345586 3.785096 4.466761 4.083562 4.987097 20 C 2.233158 4.262394 5.061409 3.776098 4.390760 21 O 3.326355 4.633982 5.429053 4.520019 5.327601 22 O 4.544813 4.470346 5.092911 5.001168 5.975254 23 O 2.897971 5.282470 6.097433 4.567312 5.026313 11 12 13 14 15 11 H 0.000000 12 H 4.843366 0.000000 13 C 2.217912 3.339157 0.000000 14 H 2.460164 4.302352 1.119120 0.000000 15 H 2.764487 3.444048 1.124859 1.796122 0.000000 16 C 3.460652 2.241209 1.522732 2.195754 2.121565 17 H 4.374242 2.463417 2.207835 2.635127 2.401355 18 H 3.782621 2.840428 2.209533 2.520192 3.078286 19 C 4.288349 3.053890 3.140221 4.066224 2.300872 20 C 2.951410 4.639999 3.009600 3.666792 2.311168 21 O 4.016584 4.315723 3.262070 3.942951 2.235468 22 O 5.325962 3.112206 3.807683 4.636610 2.952915 23 O 3.208340 5.820295 3.732846 4.105038 3.098189 16 17 18 19 20 16 C 0.000000 17 H 1.119894 0.000000 18 H 1.116219 1.771826 0.000000 19 C 3.373050 3.458381 4.471806 0.000000 20 C 4.106573 4.560752 5.042639 2.284391 0.000000 21 O 4.035268 4.153017 5.108247 1.418694 1.407142 22 O 3.693053 3.413740 4.778575 1.220924 3.402702 23 O 5.038457 5.482544 5.896099 3.417488 1.221133 21 22 23 21 O 0.000000 22 O 2.236873 0.000000 23 O 2.240026 4.441816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212291 0.527518 -1.127183 2 6 0 -1.807211 1.038524 -0.166416 3 6 0 -0.940846 -1.447063 0.426220 4 6 0 0.507364 -0.841908 -0.903889 5 1 0 -0.270534 0.940820 -2.011891 6 1 0 0.328624 -1.651078 -1.619961 7 6 0 -2.322551 -0.015033 -0.925918 8 1 0 -2.858203 0.158729 -1.869078 9 6 0 -1.957965 -1.302199 -0.533403 10 1 0 -2.303261 -2.178360 -1.100674 11 1 0 -0.595167 -2.461707 0.683614 12 1 0 -1.781540 2.083073 -0.497776 13 6 0 -0.746535 -0.398245 1.482577 14 1 0 -0.804119 -0.830422 2.513274 15 1 0 0.274103 0.065567 1.390468 16 6 0 -1.732852 0.747659 1.301479 17 1 0 -1.455990 1.649338 1.905205 18 1 0 -2.765396 0.486534 1.635560 19 6 0 1.169051 1.315496 -0.321476 20 6 0 1.768908 -0.877449 -0.098753 21 8 0 2.143533 0.440118 0.223309 22 8 0 1.261538 2.485264 0.015788 23 8 0 2.511625 -1.768668 0.282383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582854 0.8339621 0.6553233 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 468.9779257344 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.005062 0.002569 0.009275 Ang= -1.25 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) = -0.317518529109E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843942 0.002080400 0.002175382 2 6 0.004358828 -0.000549143 -0.000449635 3 6 0.000178411 0.002944784 0.001255007 4 6 -0.001876034 -0.004018575 -0.000942579 5 1 -0.001555157 -0.001700817 -0.000524205 6 1 0.000417368 -0.000372811 0.000257346 7 6 -0.001393341 -0.003568543 0.002154643 8 1 0.000130867 0.000131831 0.000131310 9 6 0.003387245 0.002833390 -0.002558468 10 1 0.000642465 0.000395382 0.000462740 11 1 -0.002300766 -0.000828312 -0.001599765 12 1 0.002156490 -0.000656930 0.001715202 13 6 0.000714461 0.001058633 0.008038421 14 1 0.004632754 0.000018027 0.000825843 15 1 -0.000729055 0.009239382 0.000108067 16 6 -0.009010767 -0.006855644 -0.006016757 17 1 -0.003243155 -0.001267717 -0.004887944 18 1 0.004603046 0.005352506 -0.000385171 19 6 -0.001756914 0.000708761 0.000665260 20 6 -0.000463490 -0.000746823 -0.001515567 21 8 0.000896898 -0.000305143 0.000311037 22 8 -0.000883767 -0.002594715 -0.002576320 23 8 0.000249671 -0.001297925 0.003356151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239382 RMS 0.002921179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006711365 RMS 0.001456754 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06506 0.00169 0.00676 0.01085 0.01326 Eigenvalues --- 0.01396 0.01612 0.02103 0.02176 0.02401 Eigenvalues --- 0.02855 0.03044 0.03318 0.03536 0.03651 Eigenvalues --- 0.04392 0.04712 0.04883 0.05808 0.06306 Eigenvalues --- 0.06743 0.06869 0.07216 0.07806 0.08026 Eigenvalues --- 0.08129 0.09381 0.10021 0.10751 0.10834 Eigenvalues --- 0.11479 0.12653 0.13776 0.15324 0.15612 Eigenvalues --- 0.15990 0.17385 0.19968 0.21231 0.23146 Eigenvalues --- 0.24977 0.26397 0.28880 0.31100 0.32538 Eigenvalues --- 0.33849 0.34179 0.34266 0.34313 0.34350 Eigenvalues --- 0.34450 0.35073 0.35288 0.35813 0.35836 Eigenvalues --- 0.36691 0.39765 0.40538 0.50224 0.69021 Eigenvalues --- 0.71304 0.87845 1.098271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D36 1 0.52440 0.50936 0.17378 -0.17230 -0.15459 D23 D30 R2 D29 D60 1 -0.14822 0.14059 -0.14026 0.12754 0.12668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.10337 0.52440 0.00079 -0.06506 2 R2 -0.05514 -0.14026 0.00917 0.00169 3 R3 0.00726 -0.00753 0.00258 0.00676 4 R4 -0.01026 0.00644 0.00100 0.01085 5 R5 0.05808 -0.10162 -0.00120 0.01326 6 R6 0.00703 -0.00150 -0.00046 0.01396 7 R7 -0.00261 -0.00421 -0.00060 0.01612 8 R8 -0.07697 0.50936 0.00043 0.02103 9 R9 0.01524 -0.10971 0.00069 0.02176 10 R10 0.00716 -0.00045 0.00004 0.02401 11 R11 0.00192 -0.01870 -0.00012 0.02855 12 R12 0.00739 -0.00969 -0.00029 0.03044 13 R13 -0.00114 0.00003 0.00021 0.03318 14 R14 0.00371 0.00038 -0.00062 0.03536 15 R15 -0.03904 0.10208 0.00036 0.03651 16 R16 0.00373 0.00277 -0.00031 0.04392 17 R17 0.00766 0.00095 -0.00015 0.04712 18 R18 0.00606 0.00927 0.00009 0.04883 19 R19 -0.01058 0.01911 0.00001 0.05808 20 R20 0.56653 0.09125 -0.00003 0.06306 21 R21 0.00767 0.00391 -0.00008 0.06743 22 R22 0.00779 -0.01159 -0.00010 0.06869 23 R23 -0.01207 -0.00330 -0.00028 0.07216 24 R24 -0.01042 0.00497 -0.00056 0.07806 25 R25 -0.01095 -0.01276 0.00022 0.08026 26 R26 -0.00596 -0.00546 0.00023 0.08129 27 A1 -0.07098 0.00574 -0.00072 0.09381 28 A2 0.05762 -0.08656 -0.00118 0.10021 29 A3 0.03961 -0.05656 0.00014 0.10751 30 A4 -0.00571 0.03947 0.00154 0.10834 31 A5 0.04219 0.01527 0.00029 0.11479 32 A6 -0.05414 0.00893 -0.00012 0.12653 33 A7 0.02323 -0.10014 -0.00089 0.13776 34 A8 -0.03377 -0.02312 0.00054 0.15324 35 A9 -0.02417 -0.02433 0.00072 0.15612 36 A10 0.03993 -0.00596 -0.00078 0.15990 37 A11 -0.06352 0.05664 0.00179 0.17385 38 A12 0.03738 0.00133 -0.00178 0.19968 39 A13 -0.01382 -0.05189 -0.00134 0.21231 40 A14 0.09714 -0.04360 0.00071 0.23146 41 A15 -0.01114 -0.03839 0.00069 0.24977 42 A16 -0.01023 0.02826 -0.00023 0.26397 43 A17 -0.01292 0.02165 0.00083 0.28880 44 A18 -0.00863 0.01014 -0.00116 0.31100 45 A19 0.12892 -0.02606 -0.00024 0.32538 46 A20 -0.01733 0.04385 -0.00032 0.33849 47 A21 -0.02429 0.02075 0.00050 0.34179 48 A22 -0.02798 -0.06451 -0.00103 0.34266 49 A23 0.00694 -0.05265 0.00042 0.34313 50 A24 -0.02357 0.02502 0.00023 0.34350 51 A25 -0.04501 0.01430 0.00031 0.34450 52 A26 0.04717 0.02108 0.00101 0.35073 53 A27 0.00238 -0.03310 0.00016 0.35288 54 A28 -0.00232 0.00677 -0.00020 0.35813 55 A29 -0.00535 0.02637 -0.00066 0.35836 56 A30 0.00708 -0.03161 0.00113 0.36691 57 A31 0.00427 -0.00732 -0.00461 0.39765 58 A32 0.00819 -0.00114 -0.00467 0.40538 59 A33 -0.00819 0.01412 0.00182 0.50224 60 A34 -0.00794 0.00085 0.00173 0.69021 61 A35 0.01170 -0.02433 -0.00280 0.71304 62 A36 -0.00856 0.01882 -0.00383 0.87845 63 A37 -0.09941 0.02567 -0.01296 1.09827 64 A38 0.08733 0.00625 0.000001000.00000 65 A39 0.02533 -0.01014 0.000001000.00000 66 A40 0.01296 -0.00773 0.000001000.00000 67 A41 0.02892 0.00275 0.000001000.00000 68 A42 0.05525 0.03343 0.000001000.00000 69 A43 -0.21274 -0.02485 0.000001000.00000 70 A44 -0.03356 -0.00782 0.000001000.00000 71 A45 0.04423 0.01570 0.000001000.00000 72 A46 -0.00936 -0.00651 0.000001000.00000 73 A47 0.00345 -0.00493 0.000001000.00000 74 A48 0.01085 -0.00112 0.000001000.00000 75 A49 -0.01447 0.00574 0.000001000.00000 76 A50 0.00866 -0.02172 0.000001000.00000 77 A51 -0.02250 0.01614 0.000001000.00000 78 D1 0.05340 -0.02274 0.000001000.00000 79 D2 0.01124 -0.01467 0.000001000.00000 80 D3 -0.00770 0.00121 0.000001000.00000 81 D4 0.06072 -0.00934 0.000001000.00000 82 D5 0.01856 -0.00127 0.000001000.00000 83 D6 -0.00038 0.01461 0.000001000.00000 84 D7 0.01500 -0.01499 0.000001000.00000 85 D8 -0.02717 -0.00692 0.000001000.00000 86 D9 -0.04611 0.00896 0.000001000.00000 87 D10 -0.01242 0.02074 0.000001000.00000 88 D11 0.04728 -0.06436 0.000001000.00000 89 D12 -0.06257 0.08170 0.000001000.00000 90 D13 -0.03152 0.11281 0.000001000.00000 91 D14 0.02818 0.02771 0.000001000.00000 92 D15 -0.08168 0.17378 0.000001000.00000 93 D16 0.02136 -0.03450 0.000001000.00000 94 D17 0.08106 -0.11960 0.000001000.00000 95 D18 -0.02880 0.02646 0.000001000.00000 96 D19 -0.02478 -0.01174 0.000001000.00000 97 D20 -0.04702 -0.03583 0.000001000.00000 98 D21 0.02014 0.00111 0.000001000.00000 99 D22 -0.00210 -0.02298 0.000001000.00000 100 D23 0.05688 -0.14822 0.000001000.00000 101 D24 0.03464 -0.17230 0.000001000.00000 102 D25 -0.00440 0.06081 0.000001000.00000 103 D26 0.02839 0.07386 0.000001000.00000 104 D27 -0.03153 -0.03489 0.000001000.00000 105 D28 0.00126 -0.02183 0.000001000.00000 106 D29 0.01661 0.12754 0.000001000.00000 107 D30 0.04941 0.14059 0.000001000.00000 108 D31 -0.06988 -0.01005 0.000001000.00000 109 D32 0.04543 -0.00876 0.000001000.00000 110 D33 -0.18976 -0.04867 0.000001000.00000 111 D34 -0.07803 -0.11596 0.000001000.00000 112 D35 0.03728 -0.11468 0.000001000.00000 113 D36 -0.19791 -0.15459 0.000001000.00000 114 D37 -0.03066 0.03419 0.000001000.00000 115 D38 0.08465 0.03548 0.000001000.00000 116 D39 -0.15054 -0.00443 0.000001000.00000 117 D40 -0.00367 -0.00070 0.000001000.00000 118 D41 -0.01417 -0.01494 0.000001000.00000 119 D42 0.01856 -0.00633 0.000001000.00000 120 D43 -0.00211 0.00804 0.000001000.00000 121 D44 -0.01261 -0.00619 0.000001000.00000 122 D45 0.02012 0.00241 0.000001000.00000 123 D46 0.01400 -0.00658 0.000001000.00000 124 D47 0.00350 -0.02082 0.000001000.00000 125 D48 0.03623 -0.01221 0.000001000.00000 126 D49 0.10629 -0.03005 0.000001000.00000 127 D50 0.10412 -0.02613 0.000001000.00000 128 D51 0.00392 0.04511 0.000001000.00000 129 D52 0.00175 0.04903 0.000001000.00000 130 D53 0.08291 -0.10257 0.000001000.00000 131 D54 0.08074 -0.09865 0.000001000.00000 132 D55 -0.14506 0.02056 0.000001000.00000 133 D56 -0.14693 0.01623 0.000001000.00000 134 D57 -0.15740 0.04729 0.000001000.00000 135 D58 -0.11883 0.09995 0.000001000.00000 136 D59 -0.12070 0.09563 0.000001000.00000 137 D60 -0.13117 0.12668 0.000001000.00000 138 D61 -0.04157 -0.04829 0.000001000.00000 139 D62 -0.04344 -0.05262 0.000001000.00000 140 D63 -0.05391 -0.02156 0.000001000.00000 141 D64 0.02637 -0.04558 0.000001000.00000 142 D65 0.03264 -0.03453 0.000001000.00000 143 D66 -0.10990 -0.00338 0.000001000.00000 144 D67 -0.10362 0.00766 0.000001000.00000 145 D68 -0.07161 0.09640 0.000001000.00000 146 D69 -0.06534 0.10744 0.000001000.00000 147 D70 -0.02077 -0.05008 0.000001000.00000 148 D71 -0.01700 -0.06143 0.000001000.00000 149 D72 0.00711 -0.03261 0.000001000.00000 150 D73 0.01088 -0.04396 0.000001000.00000 151 D74 -0.07088 0.03995 0.000001000.00000 152 D75 -0.06591 0.03096 0.000001000.00000 153 D76 -0.06044 0.01263 0.000001000.00000 154 D77 0.08080 -0.02405 0.000001000.00000 155 D78 -0.03204 -0.01746 0.000001000.00000 156 D79 0.18341 -0.01060 0.000001000.00000 157 D80 0.07261 -0.00686 0.000001000.00000 158 D81 -0.04023 -0.00027 0.000001000.00000 159 D82 0.17522 0.00658 0.000001000.00000 160 D83 0.08109 -0.00656 0.000001000.00000 161 D84 -0.03174 0.00003 0.000001000.00000 162 D85 0.18370 0.00689 0.000001000.00000 163 D86 0.16147 -0.08900 0.000001000.00000 164 D87 0.00046 -0.02708 0.000001000.00000 165 D88 0.02069 -0.00717 0.000001000.00000 166 D89 0.06216 -0.00044 0.000001000.00000 167 D90 0.03938 -0.02576 0.000001000.00000 168 D91 -0.01492 0.04761 0.000001000.00000 169 D92 -0.01942 0.03864 0.000001000.00000 RFO step: Lambda0=9.595152109D-06 Lambda=-8.93805146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.04409408 RMS(Int)= 0.00332996 Iteration 2 RMS(Cart)= 0.00287221 RMS(Int)= 0.00047078 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00047075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33509 0.00013 0.00000 -0.07221 -0.07297 4.26212 R2 2.68065 -0.00010 0.00000 -0.01323 -0.01326 2.66740 R3 2.05854 0.00072 0.00000 0.00467 0.00467 2.06322 R4 2.79364 0.00125 0.00000 0.02290 0.02243 2.81607 R5 2.64048 -0.00051 0.00000 0.00151 0.00142 2.64190 R6 2.07142 0.00044 0.00000 0.00337 0.00337 2.07479 R7 2.83134 0.00119 0.00000 -0.00208 -0.00219 2.82916 R8 3.88784 0.00407 0.00000 0.05488 0.05515 3.94300 R9 2.65666 0.00213 0.00000 0.00813 0.00818 2.66484 R10 2.08320 0.00025 0.00000 0.00119 0.00119 2.08440 R11 2.83690 0.00115 0.00000 0.00002 0.00052 2.83742 R12 2.06963 0.00023 0.00000 -0.00040 -0.00040 2.06923 R13 2.82891 -0.00106 0.00000 -0.00438 -0.00427 2.82465 R14 2.07583 -0.00001 0.00000 0.00041 0.00041 2.07624 R15 2.63465 0.00371 0.00000 0.00196 0.00186 2.63651 R16 2.07757 0.00028 0.00000 0.00115 0.00115 2.07872 R17 2.11483 -0.00018 0.00000 0.00318 0.00318 2.11801 R18 2.12568 -0.00014 0.00000 -0.00015 0.00037 2.12605 R19 2.87755 -0.00671 0.00000 -0.00067 -0.00011 2.87744 R20 5.58020 0.00397 0.00000 0.24400 0.24401 5.82422 R21 2.11629 -0.00027 0.00000 0.00101 0.00101 2.11731 R22 2.10935 0.00539 0.00000 0.00902 0.00902 2.11837 R23 2.68094 -0.00202 0.00000 -0.00598 -0.00610 2.67484 R24 2.30721 -0.00269 0.00000 0.00723 0.00727 2.31448 R25 2.65911 -0.00149 0.00000 -0.00335 -0.00336 2.65576 R26 2.30761 -0.00345 0.00000 -0.00475 -0.00475 2.30285 A1 1.90947 -0.00033 0.00000 -0.00090 -0.00167 1.90780 A2 1.43582 0.00021 0.00000 0.01955 0.02012 1.45594 A3 1.79543 0.00100 0.00000 0.02823 0.02830 1.82373 A4 2.19729 0.00050 0.00000 -0.00633 -0.00628 2.19101 A5 1.86936 -0.00072 0.00000 -0.00293 -0.00320 1.86616 A6 2.12616 -0.00012 0.00000 -0.01242 -0.01336 2.11281 A7 1.49981 0.00160 0.00000 0.03100 0.03205 1.53186 A8 1.63589 0.00064 0.00000 0.02058 0.02097 1.65686 A9 1.90010 -0.00285 0.00000 -0.03290 -0.03433 1.86577 A10 2.16861 -0.00058 0.00000 -0.02283 -0.02350 2.14511 A11 1.98718 -0.00008 0.00000 0.02168 0.02137 2.00855 A12 2.07145 0.00078 0.00000 -0.00722 -0.00637 2.06508 A13 1.60847 -0.00054 0.00000 -0.00481 -0.00430 1.60416 A14 1.77313 0.00072 0.00000 -0.01108 -0.01112 1.76200 A15 1.72978 -0.00007 0.00000 -0.01137 -0.01180 1.71799 A16 2.07269 -0.00008 0.00000 0.00809 0.00795 2.08064 A17 2.09667 0.00056 0.00000 0.00733 0.00689 2.10357 A18 2.02434 -0.00051 0.00000 -0.00305 -0.00293 2.02141 A19 1.81244 0.00045 0.00000 0.01036 0.01013 1.82258 A20 2.18509 0.00010 0.00000 -0.00381 -0.00370 2.18139 A21 1.85759 -0.00045 0.00000 0.00265 0.00275 1.86034 A22 1.66143 -0.00003 0.00000 -0.00135 -0.00090 1.66053 A23 1.81162 -0.00028 0.00000 -0.01557 -0.01596 1.79566 A24 2.06195 0.00026 0.00000 0.00450 0.00436 2.06631 A25 2.12618 0.00032 0.00000 -0.00430 -0.00409 2.12210 A26 2.03381 -0.00093 0.00000 0.00630 0.00590 2.03971 A27 2.11213 0.00067 0.00000 -0.00227 -0.00208 2.11005 A28 2.06747 -0.00029 0.00000 -0.00261 -0.00289 2.06458 A29 2.09130 0.00062 0.00000 0.00550 0.00560 2.09690 A30 2.10408 -0.00018 0.00000 -0.00054 -0.00042 2.10367 A31 1.95154 -0.00010 0.00000 -0.00924 -0.00866 1.94288 A32 1.92612 0.00008 0.00000 -0.00643 -0.00655 1.91957 A33 1.93716 -0.00096 0.00000 0.00939 0.00784 1.94500 A34 1.85598 -0.00003 0.00000 0.00330 0.00283 1.85881 A35 1.94638 0.00107 0.00000 -0.01099 -0.01066 1.93572 A36 1.84179 0.00000 0.00000 0.01496 0.01614 1.85793 A37 2.31775 -0.00124 0.00000 -0.09522 -0.09394 2.22380 A38 1.87000 0.00459 0.00000 0.03242 0.03064 1.90064 A39 1.96505 -0.00013 0.00000 -0.00394 -0.00292 1.96213 A40 1.86788 -0.00068 0.00000 0.00253 0.00307 1.87095 A41 1.96238 -0.00284 0.00000 -0.02149 -0.02074 1.94164 A42 1.96875 -0.00420 0.00000 -0.01892 -0.01898 1.94977 A43 1.82936 0.00308 0.00000 0.00875 0.00818 1.83754 A44 1.90175 0.00037 0.00000 0.00097 0.00097 1.90272 A45 2.36067 0.00023 0.00000 -0.00093 -0.00106 2.35961 A46 2.01869 -0.00060 0.00000 0.00026 0.00039 2.01908 A47 1.90205 0.00107 0.00000 0.00751 0.00720 1.90924 A48 2.34305 0.00004 0.00000 0.00225 0.00161 2.34466 A49 2.03757 -0.00110 0.00000 -0.00794 -0.00857 2.02900 A50 1.88283 -0.00025 0.00000 -0.00379 -0.00380 1.87903 A51 0.82054 0.00095 0.00000 -0.02052 -0.01966 0.80088 D1 -0.95679 -0.00025 0.00000 0.02978 0.02960 -0.92719 D2 -3.12296 0.00031 0.00000 0.05260 0.05176 -3.07119 D3 1.03012 0.00000 0.00000 0.06094 0.05969 1.08981 D4 1.23212 0.00032 0.00000 0.02953 0.02962 1.26174 D5 -0.93405 0.00088 0.00000 0.05235 0.05179 -0.88226 D6 -3.06416 0.00057 0.00000 0.06069 0.05972 -3.00445 D7 -2.93952 0.00022 0.00000 0.01980 0.02003 -2.91949 D8 1.17749 0.00078 0.00000 0.04262 0.04219 1.21969 D9 -0.95261 0.00047 0.00000 0.05096 0.05012 -0.90250 D10 -0.15769 -0.00070 0.00000 -0.02009 -0.02042 -0.17811 D11 1.70515 -0.00033 0.00000 -0.01524 -0.01516 1.68999 D12 -2.06350 -0.00041 0.00000 -0.00798 -0.00783 -2.07133 D13 -1.80740 -0.00092 0.00000 -0.04224 -0.04270 -1.85010 D14 0.05544 -0.00056 0.00000 -0.03739 -0.03743 0.01801 D15 2.56997 -0.00063 0.00000 -0.03013 -0.03010 2.53987 D16 1.77656 -0.00006 0.00000 0.01071 0.01000 1.78656 D17 -2.64379 0.00031 0.00000 0.01556 0.01526 -2.62852 D18 -0.12925 0.00024 0.00000 0.02282 0.02259 -0.10666 D19 2.15555 -0.00037 0.00000 -0.01931 -0.01993 2.13563 D20 -0.91101 -0.00047 0.00000 -0.02485 -0.02548 -0.93649 D21 0.14370 -0.00015 0.00000 -0.02979 -0.02960 0.11410 D22 -2.92286 -0.00026 0.00000 -0.03533 -0.03516 -2.95802 D23 -2.57750 0.00047 0.00000 0.01878 0.01821 -2.55929 D24 0.63912 0.00037 0.00000 0.01324 0.01265 0.65178 D25 -1.73951 -0.00076 0.00000 0.00577 0.00567 -1.73384 D26 1.24426 -0.00025 0.00000 0.00378 0.00362 1.24788 D27 -0.13823 0.00112 0.00000 0.05289 0.05252 -0.08571 D28 2.84553 0.00163 0.00000 0.05090 0.05047 2.89600 D29 2.64394 0.00166 0.00000 0.02645 0.02678 2.67072 D30 -0.65548 0.00217 0.00000 0.02447 0.02473 -0.63075 D31 -0.52301 -0.00176 0.00000 -0.10072 -0.10107 -0.62408 D32 1.64328 -0.00217 0.00000 -0.10743 -0.10743 1.53585 D33 -2.63897 0.00107 0.00000 -0.09745 -0.09727 -2.73624 D34 1.11703 -0.00128 0.00000 -0.07218 -0.07286 1.04417 D35 -2.99987 -0.00169 0.00000 -0.07888 -0.07922 -3.07909 D36 -0.99894 0.00155 0.00000 -0.06890 -0.06906 -1.06800 D37 -2.36236 -0.00106 0.00000 -0.10096 -0.10153 -2.46389 D38 -0.19607 -0.00147 0.00000 -0.10767 -0.10789 -0.30396 D39 1.80486 0.00177 0.00000 -0.09769 -0.09773 1.70713 D40 1.18352 0.00059 0.00000 0.01051 0.01069 1.19421 D41 -1.05408 0.00036 0.00000 0.01193 0.01186 -1.04222 D42 3.12315 0.00016 0.00000 0.01152 0.01147 3.13463 D43 -3.00620 0.00049 0.00000 0.01584 0.01607 -2.99014 D44 1.03938 0.00026 0.00000 0.01725 0.01724 1.05662 D45 -1.06658 0.00006 0.00000 0.01685 0.01685 -1.04972 D46 -0.92804 0.00014 0.00000 0.00562 0.00611 -0.92193 D47 3.11755 -0.00009 0.00000 0.00703 0.00728 3.12483 D48 1.01159 -0.00029 0.00000 0.00663 0.00689 1.01849 D49 -1.23747 0.00036 0.00000 0.03240 0.03246 -1.20501 D50 1.69009 0.00111 0.00000 0.04454 0.04466 1.73475 D51 -3.06102 -0.00015 0.00000 0.04651 0.04643 -3.01459 D52 -0.13346 0.00060 0.00000 0.05865 0.05862 -0.07483 D53 0.53984 0.00004 0.00000 0.01742 0.01714 0.55698 D54 -2.81578 0.00079 0.00000 0.02956 0.02933 -2.78644 D55 -2.41705 -0.00220 0.00000 -0.09491 -0.09488 -2.51192 D56 -0.35497 -0.00226 0.00000 -0.10084 -0.10099 -0.45596 D57 1.68057 -0.00280 0.00000 -0.08067 -0.08034 1.60023 D58 2.15775 -0.00166 0.00000 -0.08409 -0.08420 2.07355 D59 -2.06336 -0.00171 0.00000 -0.09002 -0.09030 -2.15367 D60 -0.02782 -0.00225 0.00000 -0.06985 -0.06966 -0.09748 D61 -0.53677 -0.00157 0.00000 -0.11513 -0.11519 -0.65196 D62 1.52531 -0.00163 0.00000 -0.12106 -0.12130 1.40401 D63 -2.72234 -0.00216 0.00000 -0.10089 -0.10065 -2.82299 D64 0.07425 -0.00006 0.00000 -0.00746 -0.00747 0.06678 D65 -3.03030 -0.00034 0.00000 -0.07176 -0.07199 -3.10229 D66 -1.83214 -0.00028 0.00000 -0.01366 -0.01327 -1.84541 D67 1.34649 -0.00056 0.00000 -0.07796 -0.07779 1.26870 D68 2.64092 -0.00017 0.00000 -0.00427 -0.00409 2.63684 D69 -0.46363 -0.00045 0.00000 -0.06857 -0.06860 -0.53224 D70 -0.18629 0.00114 0.00000 0.00685 0.00684 -0.17945 D71 -3.11223 0.00029 0.00000 -0.00614 -0.00617 -3.11840 D72 2.79884 0.00161 0.00000 0.00468 0.00460 2.80344 D73 -0.12711 0.00076 0.00000 -0.00832 -0.00840 -0.13551 D74 1.64621 -0.00085 0.00000 0.02941 0.02911 1.67532 D75 -2.51717 -0.00095 0.00000 0.01659 0.01668 -2.50049 D76 -0.44779 0.00025 0.00000 0.01284 0.01372 -0.43407 D77 -0.72838 0.00223 0.00000 0.08987 0.09032 -0.63805 D78 -2.89630 0.00100 0.00000 0.08592 0.08619 -2.81011 D79 1.32265 0.00193 0.00000 0.10282 0.10247 1.42512 D80 -2.91684 0.00229 0.00000 0.10314 0.10373 -2.81311 D81 1.19843 0.00106 0.00000 0.09918 0.09960 1.29803 D82 -0.86581 0.00199 0.00000 0.11608 0.11588 -0.74994 D83 1.35834 0.00181 0.00000 0.09617 0.09661 1.45495 D84 -0.80958 0.00058 0.00000 0.09221 0.09247 -0.71711 D85 -2.87382 0.00151 0.00000 0.10911 0.10875 -2.76507 D86 -1.61193 0.00216 0.00000 0.02533 0.02576 -1.58616 D87 -0.09642 0.00008 0.00000 0.02498 0.02474 -0.07169 D88 2.98659 0.00019 0.00000 0.02924 0.02900 3.01559 D89 1.73625 0.00057 0.00000 0.03966 0.03864 1.77489 D90 -1.32661 0.00042 0.00000 0.03383 0.03280 -1.29381 D91 0.01506 0.00000 0.00000 -0.01031 -0.01031 0.00475 D92 3.12694 0.00024 0.00000 0.04144 0.04132 -3.11492 Item Value Threshold Converged? Maximum Force 0.006711 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.197657 0.001800 NO RMS Displacement 0.044492 0.001200 NO Predicted change in Energy=-5.954559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329592 -0.582009 0.661143 2 6 0 0.634469 0.099515 2.582864 3 6 0 1.144252 1.789729 0.533981 4 6 0 0.124234 0.228413 -0.401712 5 1 0 0.086916 -1.551164 0.942748 6 1 0 0.942243 -0.029098 -1.082555 7 6 0 1.871022 -0.023667 1.942350 8 1 0 2.508827 -0.906462 2.087333 9 6 0 2.171298 0.924164 0.963585 10 1 0 3.118309 0.871379 0.406441 11 1 0 1.329005 2.461595 -0.321065 12 1 0 0.198096 -0.699890 3.196037 13 6 0 0.063704 2.221151 1.483078 14 1 0 0.063635 3.333299 1.622101 15 1 0 -0.945389 1.951276 1.065166 16 6 0 0.181089 1.506109 2.822284 17 1 0 -0.781570 1.553439 3.393610 18 1 0 0.942881 1.991427 3.486186 19 6 0 -1.778312 -0.285181 0.844974 20 6 0 -1.081825 0.908465 -0.964914 21 8 0 -2.208343 0.574895 -0.193721 22 8 0 -2.620926 -0.558763 1.690677 23 8 0 -1.272032 1.673621 -1.894100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.255416 0.000000 3 C 2.795269 2.704556 0.000000 4 C 1.411525 3.030618 2.086544 0.000000 5 H 1.091806 2.390509 3.527976 2.230663 0.000000 6 H 2.227949 3.680565 2.441747 1.094988 2.673970 7 C 2.606903 1.398033 2.408340 2.934184 2.552545 8 H 3.193104 2.184207 3.397707 3.628990 2.755244 9 C 2.935044 2.379907 1.410172 2.557064 3.236098 10 H 3.750364 3.391467 2.180948 3.167175 3.917356 11 H 3.602666 3.807178 1.103015 2.538716 4.386598 12 H 2.591919 1.097930 3.765628 3.716315 2.411295 13 C 2.947535 2.456957 1.501497 2.743556 3.810886 14 H 4.050642 3.421443 2.175855 3.706724 4.931535 15 H 2.638176 2.868514 2.162141 2.502814 3.653454 16 C 3.048207 1.497125 2.498891 3.468413 3.590048 17 H 3.497256 2.185491 3.455734 4.120757 4.049636 18 H 4.027732 2.119065 2.965931 4.346740 4.444288 19 C 1.490199 2.998294 3.597687 2.331885 2.256402 20 C 2.330543 4.023281 2.824665 1.494739 3.324892 21 O 2.366204 4.002122 3.639404 2.367324 3.328648 22 O 2.512109 3.439029 4.585840 3.540288 2.979374 23 O 3.536287 5.114271 3.427461 2.503080 4.504851 6 7 8 9 10 6 H 0.000000 7 C 3.164286 0.000000 8 H 3.643095 1.098700 0.000000 9 C 2.570209 1.395181 2.174380 0.000000 10 H 2.786257 2.171600 2.521425 1.100011 0.000000 11 H 2.633060 3.404902 4.305365 2.173356 2.501931 12 H 4.394322 2.197201 2.571259 3.393364 4.333402 13 C 3.523907 2.918311 4.015683 2.528636 3.508795 14 H 4.403729 3.826020 4.916398 3.267999 4.107300 15 H 3.478181 3.549933 4.598162 3.283141 4.256023 16 C 4.264268 2.443435 3.432057 2.784664 3.855703 17 H 5.050941 3.410230 4.310937 3.875621 4.959580 18 H 4.995589 2.702865 3.578650 3.001929 3.933424 19 C 3.344005 3.819721 4.506552 4.132313 5.050430 20 C 2.233767 4.247394 5.050045 3.781820 4.418496 21 O 3.328817 4.643521 5.445119 4.543412 5.368548 22 O 4.546156 4.530703 5.156801 5.068841 6.052552 23 O 2.908758 5.241939 6.066592 4.537023 5.021073 11 12 13 14 15 11 H 0.000000 12 H 4.862504 0.000000 13 C 2.216694 3.388919 0.000000 14 H 2.477281 4.331509 1.120803 0.000000 15 H 2.711997 3.588433 1.125056 1.799526 0.000000 16 C 3.480130 2.237502 1.522674 2.189259 2.134148 17 H 4.367847 2.465009 2.193276 2.649626 2.367860 18 H 3.855556 2.807503 2.199583 2.459371 3.070588 19 C 4.308114 3.099302 3.175201 4.134016 2.396661 20 C 2.939193 4.640961 3.004670 3.726197 2.286328 21 O 4.011070 4.348159 3.268640 4.008476 2.252615 22 O 5.363919 3.198892 3.870175 4.728606 3.082042 23 O 3.140181 5.805543 3.672780 4.111229 2.990158 16 17 18 19 20 16 C 0.000000 17 H 1.120431 0.000000 18 H 1.120993 1.781610 0.000000 19 C 3.310246 3.296902 4.423102 0.000000 20 C 4.036707 4.416206 5.008446 2.277187 0.000000 21 O 3.958892 3.982734 5.047621 1.415466 1.405365 22 O 3.659989 3.277896 4.735824 1.224769 3.402022 23 O 4.938006 5.311768 5.827033 3.405253 1.218618 21 22 23 21 O 0.000000 22 O 2.237490 0.000000 23 O 2.230508 4.433247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211022 0.555385 -1.115545 2 6 0 -1.758734 1.094343 -0.158211 3 6 0 -1.004907 -1.437421 0.421910 4 6 0 0.455758 -0.823058 -0.935543 5 1 0 -0.238174 1.009823 -2.000842 6 1 0 0.236850 -1.601253 -1.674116 7 6 0 -2.340615 0.065059 -0.904191 8 1 0 -2.886358 0.267299 -1.836073 9 6 0 -2.032936 -1.241364 -0.523237 10 1 0 -2.440229 -2.096966 -1.081880 11 1 0 -0.666373 -2.463430 0.644039 12 1 0 -1.744015 2.139552 -0.494026 13 6 0 -0.750920 -0.418297 1.494929 14 1 0 -0.895100 -0.857191 2.516097 15 1 0 0.316597 -0.066479 1.446117 16 6 0 -1.621096 0.816952 1.306539 17 1 0 -1.209765 1.693280 1.870650 18 1 0 -2.654258 0.662380 1.713120 19 6 0 1.229624 1.285691 -0.309447 20 6 0 1.716748 -0.932354 -0.140431 21 8 0 2.156432 0.353919 0.216262 22 8 0 1.396048 2.450139 0.031761 23 8 0 2.392165 -1.863636 0.261510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479271 0.8398409 0.6566703 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 468.8411563378 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.005646 -0.005075 0.021167 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.370081936657E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.006447545 -0.002574050 0.007647344 2 6 0.001680861 0.000457581 -0.001863698 3 6 0.002675055 -0.001737221 0.003199375 4 6 -0.000324250 -0.001220233 -0.005774389 5 1 -0.001910773 -0.000613094 -0.000065341 6 1 0.000906081 0.000716616 0.000574883 7 6 -0.001086156 0.000284032 0.000697690 8 1 0.000388230 0.000574075 0.000588140 9 6 -0.002965491 0.004802215 -0.002956217 10 1 -0.000578221 0.000307114 0.000109972 11 1 -0.001495451 -0.001225447 -0.000474041 12 1 0.001276609 0.000220932 0.001160784 13 6 0.002545795 -0.001810635 0.005243212 14 1 0.003877758 -0.000817553 0.000436568 15 1 -0.000244418 0.007982104 0.000631790 16 6 -0.005431322 -0.005126742 -0.004873686 17 1 -0.001988227 -0.001797002 -0.003580454 18 1 0.002504570 0.003000029 -0.000732728 19 6 -0.001906981 -0.000881241 0.007961647 20 6 0.002446241 0.002610983 0.002069277 21 8 0.000338783 -0.003809855 0.002257721 22 8 0.006193661 -0.000506453 -0.008524906 23 8 -0.000454808 0.001163844 -0.003732942 ------------------------------------------------------------------- Cartesian Forces: Max 0.008524906 RMS 0.003159743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010521939 RMS 0.001604032 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06513 0.00075 0.00842 0.01078 0.01344 Eigenvalues --- 0.01552 0.01600 0.02093 0.02252 0.02430 Eigenvalues --- 0.02855 0.03085 0.03355 0.03537 0.03641 Eigenvalues --- 0.04477 0.04757 0.04869 0.05849 0.06308 Eigenvalues --- 0.06676 0.06883 0.07174 0.07802 0.07944 Eigenvalues --- 0.07966 0.09511 0.10055 0.10799 0.10823 Eigenvalues --- 0.11492 0.12573 0.13727 0.15331 0.15632 Eigenvalues --- 0.15996 0.17228 0.20020 0.21314 0.23275 Eigenvalues --- 0.24991 0.26453 0.28957 0.31179 0.32580 Eigenvalues --- 0.33850 0.34187 0.34283 0.34320 0.34351 Eigenvalues --- 0.34463 0.35161 0.35344 0.35813 0.35844 Eigenvalues --- 0.36993 0.39765 0.40573 0.50244 0.68997 Eigenvalues --- 0.71335 0.87868 1.102291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D36 1 0.52733 0.50548 0.17477 -0.17063 -0.15170 D23 R2 D30 D60 D29 1 -0.14861 -0.14159 0.14130 0.13134 0.12718 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11357 0.52733 -0.00146 -0.06513 2 R2 -0.04830 -0.14159 0.00826 0.00075 3 R3 0.00739 -0.00763 -0.00129 0.00842 4 R4 -0.00970 0.00583 0.00043 0.01078 5 R5 0.05551 -0.10200 0.00053 0.01344 6 R6 0.00696 -0.00165 0.00011 0.01552 7 R7 -0.00401 -0.00407 -0.00054 0.01600 8 R8 -0.08118 0.50548 0.00042 0.02093 9 R9 0.01640 -0.10794 0.00043 0.02252 10 R10 0.00695 -0.00041 0.00004 0.02430 11 R11 0.00558 -0.01756 -0.00032 0.02855 12 R12 0.00738 -0.00961 0.00025 0.03085 13 R13 -0.00102 0.00042 -0.00010 0.03355 14 R14 0.00329 0.00036 0.00035 0.03537 15 R15 -0.03706 0.10222 0.00051 0.03641 16 R16 0.00329 0.00280 -0.00045 0.04477 17 R17 0.00705 0.00086 -0.00009 0.04757 18 R18 0.00663 0.00964 -0.00032 0.04869 19 R19 -0.00998 0.01949 -0.00070 0.05849 20 R20 0.55301 0.07941 -0.00008 0.06308 21 R21 0.00705 0.00384 0.00018 0.06676 22 R22 0.00727 -0.01194 -0.00045 0.06883 23 R23 -0.01141 -0.00301 -0.00028 0.07174 24 R24 -0.01028 0.00515 -0.00061 0.07802 25 R25 -0.01046 -0.01267 0.00063 0.07944 26 R26 -0.00551 -0.00561 0.00035 0.07966 27 A1 -0.06746 0.00607 -0.00046 0.09511 28 A2 0.05899 -0.08755 -0.00023 0.10055 29 A3 0.04053 -0.05877 0.00051 0.10799 30 A4 -0.00582 0.04183 -0.00055 0.10823 31 A5 0.03765 0.01657 0.00021 0.11492 32 A6 -0.05347 0.01386 0.00125 0.12573 33 A7 0.02642 -0.10172 -0.00103 0.13727 34 A8 -0.02838 -0.02535 0.00129 0.15331 35 A9 -0.02366 -0.02169 0.00060 0.15632 36 A10 0.03622 -0.00118 -0.00016 0.15996 37 A11 -0.06215 0.05405 0.00157 0.17228 38 A12 0.03651 0.00347 0.00035 0.20020 39 A13 -0.01108 -0.05076 -0.00072 0.21314 40 A14 0.09061 -0.04344 -0.00493 0.23275 41 A15 -0.00695 -0.03838 -0.00045 0.24991 42 A16 -0.00916 0.02535 -0.00306 0.26453 43 A17 -0.01358 0.02210 -0.00269 0.28957 44 A18 -0.00705 0.00809 0.00088 0.31179 45 A19 0.12052 -0.02706 -0.00037 0.32580 46 A20 -0.01805 0.04436 0.00238 0.33850 47 A21 -0.02200 0.01963 -0.00091 0.34187 48 A22 -0.02231 -0.06462 0.00089 0.34283 49 A23 0.00667 -0.05093 -0.00123 0.34320 50 A24 -0.02306 0.02444 -0.00047 0.34351 51 A25 -0.04159 0.01516 -0.00122 0.34463 52 A26 0.04253 0.01921 0.00260 0.35161 53 A27 0.00367 -0.03193 -0.00469 0.35344 54 A28 -0.00265 0.00840 0.00024 0.35813 55 A29 -0.00491 0.02550 -0.00213 0.35844 56 A30 0.00756 -0.03239 -0.00043 0.36993 57 A31 0.00522 -0.00669 -0.00089 0.39765 58 A32 0.00916 -0.00096 0.00250 0.40573 59 A33 -0.01427 0.01532 0.00439 0.50244 60 A34 -0.00906 0.00051 0.00160 0.68997 61 A35 0.01279 -0.02469 -0.01216 0.71335 62 A36 -0.00387 0.01702 0.00289 0.87868 63 A37 -0.09735 0.03045 -0.00890 1.10229 64 A38 0.08444 0.00368 0.000001000.00000 65 A39 0.03057 -0.00897 0.000001000.00000 66 A40 0.01785 -0.00880 0.000001000.00000 67 A41 0.03259 0.00386 0.000001000.00000 68 A42 0.05764 0.03484 0.000001000.00000 69 A43 -0.23074 -0.02491 0.000001000.00000 70 A44 -0.02960 -0.00856 0.000001000.00000 71 A45 0.03906 0.01604 0.000001000.00000 72 A46 -0.00828 -0.00632 0.000001000.00000 73 A47 0.00326 -0.00439 0.000001000.00000 74 A48 0.00999 -0.00117 0.000001000.00000 75 A49 -0.01314 0.00584 0.000001000.00000 76 A50 0.00808 -0.02167 0.000001000.00000 77 A51 -0.01908 0.01553 0.000001000.00000 78 D1 0.04698 -0.02434 0.000001000.00000 79 D2 0.00885 -0.01504 0.000001000.00000 80 D3 -0.01229 -0.00217 0.000001000.00000 81 D4 0.05405 -0.00960 0.000001000.00000 82 D5 0.01592 -0.00029 0.000001000.00000 83 D6 -0.00522 0.01258 0.000001000.00000 84 D7 0.01323 -0.01666 0.000001000.00000 85 D8 -0.02490 -0.00735 0.000001000.00000 86 D9 -0.04604 0.00552 0.000001000.00000 87 D10 -0.01158 0.02334 0.000001000.00000 88 D11 0.04811 -0.06198 0.000001000.00000 89 D12 -0.05902 0.08328 0.000001000.00000 90 D13 -0.03497 0.11484 0.000001000.00000 91 D14 0.02472 0.02952 0.000001000.00000 92 D15 -0.08241 0.17477 0.000001000.00000 93 D16 0.02248 -0.03364 0.000001000.00000 94 D17 0.08217 -0.11896 0.000001000.00000 95 D18 -0.02496 0.02629 0.000001000.00000 96 D19 -0.02400 -0.01180 0.000001000.00000 97 D20 -0.04598 -0.03382 0.000001000.00000 98 D21 0.01724 0.00135 0.000001000.00000 99 D22 -0.00474 -0.02067 0.000001000.00000 100 D23 0.05687 -0.14861 0.000001000.00000 101 D24 0.03489 -0.17063 0.000001000.00000 102 D25 -0.01017 0.06026 0.000001000.00000 103 D26 0.02274 0.07437 0.000001000.00000 104 D27 -0.02650 -0.03566 0.000001000.00000 105 D28 0.00641 -0.02155 0.000001000.00000 106 D29 0.01014 0.12718 0.000001000.00000 107 D30 0.04305 0.14130 0.000001000.00000 108 D31 -0.07066 -0.00325 0.000001000.00000 109 D32 0.05336 -0.00179 0.000001000.00000 110 D33 -0.19812 -0.04198 0.000001000.00000 111 D34 -0.07369 -0.11297 0.000001000.00000 112 D35 0.05032 -0.11151 0.000001000.00000 113 D36 -0.20116 -0.15170 0.000001000.00000 114 D37 -0.03756 0.04019 0.000001000.00000 115 D38 0.08645 0.04164 0.000001000.00000 116 D39 -0.16503 0.00146 0.000001000.00000 117 D40 -0.00435 0.00052 0.000001000.00000 118 D41 -0.01411 -0.01313 0.000001000.00000 119 D42 0.01570 -0.00600 0.000001000.00000 120 D43 -0.00274 0.00768 0.000001000.00000 121 D44 -0.01251 -0.00597 0.000001000.00000 122 D45 0.01731 0.00116 0.000001000.00000 123 D46 0.01254 -0.00722 0.000001000.00000 124 D47 0.00277 -0.02087 0.000001000.00000 125 D48 0.03259 -0.01374 0.000001000.00000 126 D49 0.09923 -0.03239 0.000001000.00000 127 D50 0.10013 -0.02793 0.000001000.00000 128 D51 0.00230 0.04322 0.000001000.00000 129 D52 0.00320 0.04768 0.000001000.00000 130 D53 0.08236 -0.10485 0.000001000.00000 131 D54 0.08326 -0.10039 0.000001000.00000 132 D55 -0.14170 0.02690 0.000001000.00000 133 D56 -0.14390 0.02279 0.000001000.00000 134 D57 -0.15169 0.05275 0.000001000.00000 135 D58 -0.12128 0.10550 0.000001000.00000 136 D59 -0.12349 0.10138 0.000001000.00000 137 D60 -0.13128 0.13134 0.000001000.00000 138 D61 -0.04338 -0.04171 0.000001000.00000 139 D62 -0.04559 -0.04583 0.000001000.00000 140 D63 -0.05338 -0.01587 0.000001000.00000 141 D64 0.02369 -0.04591 0.000001000.00000 142 D65 0.02902 -0.03221 0.000001000.00000 143 D66 -0.10388 -0.00275 0.000001000.00000 144 D67 -0.09855 0.01096 0.000001000.00000 145 D68 -0.07299 0.09649 0.000001000.00000 146 D69 -0.06766 0.11020 0.000001000.00000 147 D70 -0.01711 -0.04974 0.000001000.00000 148 D71 -0.01651 -0.06119 0.000001000.00000 149 D72 0.01111 -0.03118 0.000001000.00000 150 D73 0.01171 -0.04263 0.000001000.00000 151 D74 -0.06673 0.03720 0.000001000.00000 152 D75 -0.06075 0.02891 0.000001000.00000 153 D76 -0.05239 0.00909 0.000001000.00000 154 D77 0.08436 -0.02778 0.000001000.00000 155 D78 -0.03637 -0.02161 0.000001000.00000 156 D79 0.19475 -0.01530 0.000001000.00000 157 D80 0.07858 -0.01203 0.000001000.00000 158 D81 -0.04215 -0.00587 0.000001000.00000 159 D82 0.18897 0.00044 0.000001000.00000 160 D83 0.08500 -0.00966 0.000001000.00000 161 D84 -0.03574 -0.00350 0.000001000.00000 162 D85 0.19538 0.00281 0.000001000.00000 163 D86 0.15268 -0.08794 0.000001000.00000 164 D87 0.00047 -0.02781 0.000001000.00000 165 D88 0.02000 -0.00956 0.000001000.00000 166 D89 0.05794 -0.00313 0.000001000.00000 167 D90 0.03533 -0.02624 0.000001000.00000 168 D91 -0.01373 0.04781 0.000001000.00000 169 D92 -0.01833 0.03697 0.000001000.00000 RFO step: Lambda0=3.248828722D-05 Lambda=-8.36301141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.04714799 RMS(Int)= 0.00335293 Iteration 2 RMS(Cart)= 0.00315602 RMS(Int)= 0.00073686 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00073682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26212 -0.00185 0.00000 -0.04703 -0.04730 4.21482 R2 2.66740 0.00584 0.00000 0.01317 0.01336 2.68075 R3 2.06322 -0.00020 0.00000 -0.00111 -0.00111 2.06211 R4 2.81607 -0.00500 0.00000 -0.02898 -0.03008 2.78599 R5 2.64190 -0.00118 0.00000 -0.00552 -0.00580 2.63610 R6 2.07479 -0.00002 0.00000 0.00068 0.00068 2.07547 R7 2.82916 -0.00245 0.00000 -0.01767 -0.01690 2.81225 R8 3.94300 0.00211 0.00000 0.05659 0.05649 3.99949 R9 2.66484 -0.00537 0.00000 -0.03395 -0.03426 2.63058 R10 2.08440 -0.00063 0.00000 -0.00278 -0.00278 2.08162 R11 2.83742 -0.00170 0.00000 -0.01574 -0.01492 2.82250 R12 2.06923 0.00015 0.00000 -0.00133 -0.00133 2.06790 R13 2.82465 -0.00068 0.00000 -0.00567 -0.00570 2.81895 R14 2.07624 -0.00016 0.00000 0.00086 0.00086 2.07710 R15 2.63651 0.00145 0.00000 0.00835 0.00773 2.64424 R16 2.07872 -0.00057 0.00000 -0.00165 -0.00165 2.07707 R17 2.11801 -0.00076 0.00000 0.00150 0.00150 2.11951 R18 2.12605 -0.00150 0.00000 -0.00391 -0.00286 2.12319 R19 2.87744 -0.00561 0.00000 -0.00240 -0.00154 2.87589 R20 5.82422 0.00198 0.00000 0.23959 0.23989 6.06411 R21 2.11731 -0.00019 0.00000 0.00164 0.00164 2.11895 R22 2.11837 0.00257 0.00000 0.00021 0.00021 2.11858 R23 2.67484 -0.00121 0.00000 -0.00435 -0.00457 2.67028 R24 2.31448 -0.01052 0.00000 -0.02021 -0.02104 2.29344 R25 2.65576 0.00225 0.00000 0.00800 0.00759 2.66335 R26 2.30285 0.00365 0.00000 0.00684 0.00684 2.30969 A1 1.90780 -0.00133 0.00000 -0.00421 -0.00527 1.90253 A2 1.45594 0.00070 0.00000 0.00491 0.00565 1.46159 A3 1.82373 0.00074 0.00000 0.01423 0.01450 1.83823 A4 2.19101 0.00038 0.00000 0.00611 0.00653 2.19754 A5 1.86616 0.00025 0.00000 -0.00191 -0.00182 1.86434 A6 2.11281 -0.00072 0.00000 -0.01183 -0.01242 2.10039 A7 1.53186 0.00137 0.00000 0.03599 0.03642 1.56828 A8 1.65686 -0.00020 0.00000 0.01446 0.01474 1.67159 A9 1.86577 -0.00105 0.00000 -0.03418 -0.03500 1.83077 A10 2.14511 0.00065 0.00000 -0.01144 -0.01212 2.13299 A11 2.00855 -0.00139 0.00000 0.01413 0.01361 2.02216 A12 2.06508 0.00070 0.00000 -0.00952 -0.00845 2.05663 A13 1.60416 -0.00005 0.00000 -0.00518 -0.00517 1.59900 A14 1.76200 0.00010 0.00000 -0.02053 -0.02058 1.74143 A15 1.71799 0.00037 0.00000 0.00581 0.00592 1.72391 A16 2.08064 -0.00010 0.00000 0.00620 0.00595 2.08659 A17 2.10357 -0.00004 0.00000 0.00212 0.00167 2.10524 A18 2.02141 -0.00003 0.00000 -0.00005 0.00041 2.02182 A19 1.82258 -0.00038 0.00000 0.00005 -0.00017 1.82240 A20 2.18139 0.00034 0.00000 0.00673 0.00669 2.18808 A21 1.86034 -0.00023 0.00000 0.00746 0.00734 1.86767 A22 1.66053 -0.00023 0.00000 -0.01697 -0.01652 1.64401 A23 1.79566 0.00035 0.00000 -0.02785 -0.02815 1.76751 A24 2.06631 0.00008 0.00000 0.01290 0.01211 2.07842 A25 2.12210 0.00027 0.00000 -0.00621 -0.00598 2.11611 A26 2.03971 -0.00071 0.00000 0.00795 0.00746 2.04716 A27 2.11005 0.00049 0.00000 -0.00308 -0.00284 2.10721 A28 2.06458 0.00108 0.00000 0.00200 0.00150 2.06608 A29 2.09690 -0.00066 0.00000 -0.00196 -0.00175 2.09514 A30 2.10367 -0.00024 0.00000 0.00200 0.00223 2.10589 A31 1.94288 -0.00024 0.00000 -0.02078 -0.02045 1.92243 A32 1.91957 -0.00041 0.00000 0.00653 0.00804 1.92761 A33 1.94500 -0.00027 0.00000 0.02128 0.01887 1.96387 A34 1.85881 0.00018 0.00000 0.00209 0.00109 1.85990 A35 1.93572 0.00046 0.00000 -0.01522 -0.01389 1.92183 A36 1.85793 0.00031 0.00000 0.00670 0.00666 1.86459 A37 2.22380 -0.00261 0.00000 -0.10236 -0.10060 2.12321 A38 1.90064 0.00327 0.00000 0.02530 0.02259 1.92323 A39 1.96213 -0.00080 0.00000 -0.01148 -0.00976 1.95237 A40 1.87095 -0.00045 0.00000 -0.00396 -0.00390 1.86706 A41 1.94164 -0.00095 0.00000 -0.00359 -0.00305 1.93859 A42 1.94977 -0.00354 0.00000 -0.01623 -0.01516 1.93462 A43 1.83754 0.00229 0.00000 0.00840 0.00792 1.84546 A44 1.90272 0.00018 0.00000 0.00285 0.00264 1.90536 A45 2.35961 -0.00025 0.00000 0.00013 -0.00098 2.35863 A46 2.01908 0.00010 0.00000 0.00146 0.00001 2.01909 A47 1.90924 -0.00236 0.00000 -0.01589 -0.01645 1.89279 A48 2.34466 0.00079 0.00000 0.00810 0.00692 2.35158 A49 2.02900 0.00159 0.00000 0.00961 0.00846 2.03746 A50 1.87903 0.00214 0.00000 0.00803 0.00833 1.88736 A51 0.80088 0.00120 0.00000 -0.02164 -0.02015 0.78073 D1 -0.92719 0.00079 0.00000 0.04559 0.04519 -0.88200 D2 -3.07119 0.00003 0.00000 0.05415 0.05329 -3.01791 D3 1.08981 -0.00034 0.00000 0.06839 0.06652 1.15633 D4 1.26174 0.00130 0.00000 0.05335 0.05351 1.31525 D5 -0.88226 0.00054 0.00000 0.06190 0.06161 -0.82065 D6 -3.00445 0.00016 0.00000 0.07614 0.07485 -2.92960 D7 -2.91949 0.00073 0.00000 0.04252 0.04238 -2.87711 D8 1.21969 -0.00003 0.00000 0.05108 0.05048 1.27017 D9 -0.90250 -0.00040 0.00000 0.06532 0.06372 -0.83878 D10 -0.17811 -0.00011 0.00000 -0.02786 -0.02795 -0.20606 D11 1.68999 -0.00057 0.00000 -0.04684 -0.04659 1.64340 D12 -2.07133 -0.00027 0.00000 0.00020 0.00059 -2.07074 D13 -1.85010 -0.00018 0.00000 -0.03367 -0.03408 -1.88418 D14 0.01801 -0.00064 0.00000 -0.05265 -0.05272 -0.03471 D15 2.53987 -0.00034 0.00000 -0.00561 -0.00553 2.53433 D16 1.78656 0.00023 0.00000 -0.01430 -0.01455 1.77201 D17 -2.62852 -0.00022 0.00000 -0.03329 -0.03319 -2.66171 D18 -0.10666 0.00008 0.00000 0.01376 0.01400 -0.09266 D19 2.13563 -0.00073 0.00000 0.00482 0.00376 2.13939 D20 -0.93649 -0.00140 0.00000 -0.08166 -0.08297 -1.01946 D21 0.11410 0.00033 0.00000 0.00382 0.00379 0.11789 D22 -2.95802 -0.00034 0.00000 -0.08265 -0.08294 -3.04096 D23 -2.55929 0.00036 0.00000 0.01615 0.01574 -2.54355 D24 0.65178 -0.00030 0.00000 -0.07033 -0.07099 0.58078 D25 -1.73384 -0.00012 0.00000 -0.00748 -0.00752 -1.74136 D26 1.24788 0.00028 0.00000 -0.01707 -0.01704 1.23084 D27 -0.08571 0.00053 0.00000 0.03287 0.03277 -0.05294 D28 2.89600 0.00093 0.00000 0.02328 0.02325 2.91925 D29 2.67072 0.00054 0.00000 0.01168 0.01189 2.68261 D30 -0.63075 0.00095 0.00000 0.00209 0.00237 -0.62838 D31 -0.62408 -0.00234 0.00000 -0.11421 -0.11353 -0.73761 D32 1.53585 -0.00175 0.00000 -0.10837 -0.10783 1.42802 D33 -2.73624 0.00031 0.00000 -0.10677 -0.10582 -2.84206 D34 1.04417 -0.00177 0.00000 -0.08465 -0.08460 0.95957 D35 -3.07909 -0.00118 0.00000 -0.07880 -0.07890 3.12519 D36 -1.06800 0.00088 0.00000 -0.07720 -0.07688 -1.14488 D37 -2.46389 -0.00174 0.00000 -0.10558 -0.10567 -2.56957 D38 -0.30396 -0.00115 0.00000 -0.09973 -0.09998 -0.40394 D39 1.70713 0.00091 0.00000 -0.09813 -0.09796 1.60916 D40 1.19421 0.00029 0.00000 0.02313 0.02352 1.21773 D41 -1.04222 0.00014 0.00000 0.02260 0.02283 -1.01938 D42 3.13463 0.00004 0.00000 0.02112 0.02133 -3.12723 D43 -2.99014 0.00019 0.00000 0.02514 0.02551 -2.96463 D44 1.05662 0.00004 0.00000 0.02461 0.02482 1.08144 D45 -1.04972 -0.00006 0.00000 0.02313 0.02331 -1.02641 D46 -0.92193 0.00030 0.00000 0.02122 0.02207 -0.89985 D47 3.12483 0.00014 0.00000 0.02069 0.02138 -3.13697 D48 1.01849 0.00004 0.00000 0.01921 0.01988 1.03837 D49 -1.20501 -0.00066 0.00000 0.00268 0.00253 -1.20248 D50 1.73475 0.00033 0.00000 0.01414 0.01403 1.74878 D51 -3.01459 -0.00073 0.00000 0.02842 0.02845 -2.98615 D52 -0.07483 0.00026 0.00000 0.03989 0.03994 -0.03489 D53 0.55698 -0.00026 0.00000 0.00665 0.00657 0.56355 D54 -2.78644 0.00073 0.00000 0.01811 0.01807 -2.76838 D55 -2.51192 -0.00152 0.00000 -0.10659 -0.10660 -2.61853 D56 -0.45596 -0.00171 0.00000 -0.11268 -0.11282 -0.56878 D57 1.60023 -0.00175 0.00000 -0.08707 -0.08712 1.51311 D58 2.07355 -0.00168 0.00000 -0.10451 -0.10451 1.96905 D59 -2.15367 -0.00187 0.00000 -0.11060 -0.11073 -2.26439 D60 -0.09748 -0.00191 0.00000 -0.08499 -0.08502 -0.18250 D61 -0.65196 -0.00121 0.00000 -0.12703 -0.12690 -0.77886 D62 1.40401 -0.00140 0.00000 -0.13312 -0.13312 1.27089 D63 -2.82299 -0.00144 0.00000 -0.10751 -0.10742 -2.93041 D64 0.06678 -0.00072 0.00000 -0.02872 -0.02874 0.03805 D65 -3.10229 0.00048 0.00000 0.05889 0.05864 -3.04365 D66 -1.84541 -0.00036 0.00000 -0.02030 -0.01987 -1.86528 D67 1.26870 0.00084 0.00000 0.06731 0.06751 1.33621 D68 2.63684 -0.00033 0.00000 0.01223 0.01280 2.64963 D69 -0.53224 0.00088 0.00000 0.09984 0.10018 -0.43206 D70 -0.17945 0.00134 0.00000 0.03360 0.03360 -0.14585 D71 -3.11840 0.00039 0.00000 0.02257 0.02251 -3.09589 D72 2.80344 0.00172 0.00000 0.02377 0.02382 2.82725 D73 -0.13551 0.00078 0.00000 0.01273 0.01273 -0.12279 D74 1.67532 -0.00125 0.00000 -0.00742 -0.00627 1.66905 D75 -2.50049 -0.00166 0.00000 -0.02750 -0.02573 -2.52622 D76 -0.43407 -0.00089 0.00000 -0.04071 -0.03794 -0.47201 D77 -0.63805 0.00159 0.00000 0.10903 0.10981 -0.52824 D78 -2.81011 0.00095 0.00000 0.10821 0.10830 -2.70181 D79 1.42512 0.00098 0.00000 0.11045 0.11002 1.53513 D80 -2.81311 0.00175 0.00000 0.13171 0.13298 -2.68012 D81 1.29803 0.00112 0.00000 0.13089 0.13147 1.42950 D82 -0.74994 0.00115 0.00000 0.13313 0.13319 -0.61675 D83 1.45495 0.00113 0.00000 0.13320 0.13505 1.59000 D84 -0.71711 0.00050 0.00000 0.13237 0.13354 -0.58357 D85 -2.76507 0.00053 0.00000 0.13462 0.13525 -2.62982 D86 -1.58616 0.00169 0.00000 0.08294 0.08290 -1.50326 D87 -0.07169 -0.00086 0.00000 -0.02239 -0.02261 -0.09429 D88 3.01559 -0.00035 0.00000 0.04514 0.04521 3.06081 D89 1.77489 0.00087 0.00000 0.09231 0.09078 1.86567 D90 -1.29381 0.00017 0.00000 0.00154 -0.00020 -1.29401 D91 0.00475 0.00080 0.00000 0.03076 0.03080 0.03556 D92 -3.11492 -0.00016 0.00000 -0.03917 -0.03874 3.12952 Item Value Threshold Converged? Maximum Force 0.010522 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.238446 0.001800 NO RMS Displacement 0.047222 0.001200 NO Predicted change in Energy=-6.211528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351849 -0.586223 0.693613 2 6 0 0.652898 0.090760 2.566258 3 6 0 1.154158 1.799391 0.527941 4 6 0 0.110949 0.203226 -0.390360 5 1 0 0.033431 -1.565428 0.982542 6 1 0 0.937605 -0.059329 -1.057564 7 6 0 1.891214 0.000199 1.930414 8 1 0 2.547170 -0.868832 2.080900 9 6 0 2.174797 0.947233 0.940130 10 1 0 3.115874 0.901668 0.374091 11 1 0 1.309558 2.449548 -0.347587 12 1 0 0.259947 -0.715453 3.200177 13 6 0 0.097414 2.240363 1.486943 14 1 0 0.189081 3.340768 1.683633 15 1 0 -0.923819 2.077456 1.047745 16 6 0 0.141463 1.468941 2.798056 17 1 0 -0.862979 1.463257 3.296430 18 1 0 0.839295 1.958902 3.525955 19 6 0 -1.778391 -0.263075 0.878169 20 6 0 -1.075093 0.913917 -0.950235 21 8 0 -2.202187 0.582454 -0.171681 22 8 0 -2.630647 -0.563369 1.688353 23 8 0 -1.267895 1.635870 -1.917434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.230386 0.000000 3 C 2.826068 2.706550 0.000000 4 C 1.418594 3.007980 2.116437 0.000000 5 H 1.091222 2.373785 3.575570 2.240314 0.000000 6 H 2.237617 3.638086 2.452665 1.094284 2.692192 7 C 2.627717 1.394964 2.397347 2.931988 2.607874 8 H 3.226258 2.178222 3.386972 3.632025 2.830286 9 C 2.965839 2.386213 1.392041 2.565779 3.301623 10 H 3.786954 3.395499 2.162847 3.178330 3.994776 11 H 3.613900 3.805992 1.101546 2.546459 4.417893 12 H 2.583381 1.098292 3.776890 3.709195 2.385723 13 C 2.969983 2.468659 1.493602 2.770267 3.839605 14 H 4.085829 3.399515 2.154725 3.761878 4.958479 15 H 2.747316 2.956160 2.159978 2.579076 3.767119 16 C 2.982571 1.488180 2.507622 3.430592 3.537677 17 H 3.352056 2.171355 3.441854 4.016047 3.915426 18 H 3.989817 2.108486 3.018720 4.353207 4.420324 19 C 1.474282 2.980941 3.602259 2.322974 2.233768 20 C 2.340029 4.003655 2.817557 1.491723 3.333407 21 O 2.353357 3.986174 3.638057 2.354195 3.308114 22 O 2.486553 3.461253 4.610199 3.524920 2.932508 23 O 3.548859 5.116669 3.445713 2.507117 4.511277 6 7 8 9 10 6 H 0.000000 7 C 3.137025 0.000000 8 H 3.618832 1.099153 0.000000 9 C 2.556285 1.399270 2.176720 0.000000 10 H 2.778130 2.175909 2.524141 1.099137 0.000000 11 H 2.633796 3.395132 4.294284 2.159584 2.485866 12 H 4.360972 2.187576 2.551018 3.396909 4.331069 13 C 3.531150 2.903915 4.002647 2.507331 3.484487 14 H 4.431152 3.757334 4.841398 3.197636 4.028676 15 H 3.530309 3.608118 4.668596 3.300062 4.260917 16 C 4.223181 2.443693 3.430294 2.803304 3.878727 17 H 4.951529 3.404720 4.306421 3.878983 4.968573 18 H 5.009148 2.736567 3.605703 3.081157 4.029243 19 C 3.341439 3.826557 4.530340 4.134777 5.056140 20 C 2.238232 4.234618 5.048441 3.759836 4.395246 21 O 3.324902 4.638293 5.453141 4.530693 5.355515 22 O 4.530622 4.563269 5.201652 5.092548 6.074218 23 O 2.911582 5.240355 6.067530 4.526811 5.000757 11 12 13 14 15 11 H 0.000000 12 H 4.868834 0.000000 13 C 2.208744 3.420298 0.000000 14 H 2.485075 4.331035 1.121597 0.000000 15 H 2.659582 3.719491 1.123544 1.799682 0.000000 16 C 3.495870 2.224257 1.521857 2.178977 2.137452 17 H 4.355634 2.452959 2.191003 2.689422 2.331851 18 H 3.932710 2.755712 2.187962 2.393007 3.043707 19 C 4.289083 3.122690 3.186919 4.184185 2.497426 20 C 2.899638 4.654363 3.012319 3.798026 2.317030 21 O 3.981123 4.372196 3.284488 4.094954 2.314359 22 O 5.361710 3.265620 3.917115 4.815929 3.208987 23 O 3.125660 5.835492 3.717427 4.242304 3.017561 16 17 18 19 20 16 C 0.000000 17 H 1.121299 0.000000 18 H 1.121102 1.787759 0.000000 19 C 3.220509 3.109050 4.335923 0.000000 20 C 3.979665 4.287299 4.979272 2.285388 0.000000 21 O 3.885600 3.820614 4.981740 1.413049 1.409382 22 O 3.611968 3.133333 4.666811 1.213637 3.400627 23 O 4.924428 5.232412 5.845946 3.417893 1.222237 21 22 23 21 O 0.000000 22 O 2.226255 0.000000 23 O 2.242820 4.437955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219578 0.585977 -1.100288 2 6 0 -1.743576 1.105971 -0.178194 3 6 0 -1.032616 -1.433988 0.428900 4 6 0 0.448012 -0.805654 -0.946689 5 1 0 -0.201002 1.072020 -1.982126 6 1 0 0.201154 -1.573473 -1.686264 7 6 0 -2.349004 0.072030 -0.892579 8 1 0 -2.910221 0.269970 -1.816697 9 6 0 -2.042812 -1.238231 -0.508630 10 1 0 -2.454905 -2.094803 -1.060505 11 1 0 -0.674171 -2.454736 0.636248 12 1 0 -1.758191 2.146672 -0.528868 13 6 0 -0.786846 -0.426720 1.504008 14 1 0 -1.045118 -0.860069 2.505749 15 1 0 0.302241 -0.153566 1.544328 16 6 0 -1.557417 0.866145 1.278689 17 1 0 -1.051100 1.730350 1.782778 18 1 0 -2.580222 0.805438 1.733721 19 6 0 1.230699 1.277353 -0.279836 20 6 0 1.687360 -0.956953 -0.130380 21 8 0 2.144528 0.326998 0.228541 22 8 0 1.447222 2.431555 0.026512 23 8 0 2.374657 -1.903977 0.222652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2446185 0.8448862 0.6561546 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 469.0221204863 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000618 -0.000590 0.006969 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.414192694863E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.009293831 0.002321673 -0.004562526 2 6 0.003678229 -0.002233173 -0.000603615 3 6 -0.003453631 0.006384182 -0.001040603 4 6 -0.001013063 -0.005219687 0.001947785 5 1 0.000230781 -0.000993186 -0.000380334 6 1 0.000305546 0.000439350 0.000710045 7 6 0.000634491 -0.001315510 -0.000896902 8 1 0.000526236 0.000832347 0.000269293 9 6 0.006191645 -0.004656989 0.002639885 10 1 0.000720539 -0.000915051 0.000034717 11 1 -0.001304642 0.000256590 -0.001413373 12 1 0.000623161 -0.000391182 0.001043228 13 6 -0.002463116 0.000612295 0.005620811 14 1 0.002490890 -0.000076110 0.000321720 15 1 -0.000677793 0.005535716 -0.001383090 16 6 -0.005439770 -0.001038203 -0.002976838 17 1 -0.001401712 -0.000864328 -0.003172138 18 1 0.002169248 0.003034712 0.000832837 19 6 0.002287123 0.001711089 -0.008196409 20 6 -0.002319580 -0.002814958 -0.003294749 21 8 -0.000352646 0.005702327 -0.002001627 22 8 -0.011483781 -0.004109915 0.010541356 23 8 0.000758012 -0.002201989 0.005960527 ------------------------------------------------------------------- Cartesian Forces: Max 0.011483781 RMS 0.003567696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012903478 RMS 0.001854642 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06516 -0.00063 0.00877 0.01087 0.01398 Eigenvalues --- 0.01590 0.01803 0.02088 0.02292 0.02475 Eigenvalues --- 0.02834 0.03118 0.03383 0.03487 0.03650 Eigenvalues --- 0.04584 0.04814 0.04904 0.05855 0.06251 Eigenvalues --- 0.06659 0.06974 0.07177 0.07716 0.07836 Eigenvalues --- 0.07973 0.09619 0.10130 0.10834 0.10882 Eigenvalues --- 0.11529 0.12413 0.13715 0.15286 0.15635 Eigenvalues --- 0.15999 0.17077 0.20027 0.21423 0.23520 Eigenvalues --- 0.24950 0.26531 0.29021 0.31243 0.32614 Eigenvalues --- 0.33860 0.34193 0.34293 0.34332 0.34352 Eigenvalues --- 0.34483 0.35227 0.35535 0.35814 0.35869 Eigenvalues --- 0.37380 0.39755 0.40592 0.50254 0.68941 Eigenvalues --- 0.71628 0.87913 1.104521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D36 1 0.52504 0.50687 0.17596 -0.17025 -0.15408 D23 D30 R2 D60 D29 1 -0.14725 0.14307 -0.14205 0.12919 0.12853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.12182 0.52504 0.00100 -0.06516 2 R2 -0.04236 -0.14205 0.00696 -0.00063 3 R3 0.00753 -0.00750 -0.00054 0.00877 4 R4 -0.00927 0.00645 0.00004 0.01087 5 R5 0.05321 -0.10249 -0.00022 0.01398 6 R6 0.00690 -0.00157 0.00012 0.01590 7 R7 -0.00386 -0.00448 0.00164 0.01803 8 R8 -0.08853 0.50687 -0.00049 0.02088 9 R9 0.01787 -0.10669 -0.00003 0.02292 10 R10 0.00681 -0.00033 0.00033 0.02475 11 R11 0.01000 -0.01718 -0.00047 0.02834 12 R12 0.00745 -0.00965 -0.00072 0.03118 13 R13 -0.00105 0.00071 -0.00048 0.03383 14 R14 0.00289 0.00035 0.00016 0.03487 15 R15 -0.03583 0.10191 0.00051 0.03650 16 R16 0.00290 0.00284 0.00005 0.04584 17 R17 0.00645 0.00097 -0.00046 0.04814 18 R18 0.00766 0.00991 0.00032 0.04904 19 R19 -0.00928 0.01979 0.00007 0.05855 20 R20 0.53791 0.08840 -0.00107 0.06251 21 R21 0.00646 0.00387 0.00003 0.06659 22 R22 0.00670 -0.01186 0.00036 0.06974 23 R23 -0.01086 -0.00314 -0.00027 0.07177 24 R24 -0.01086 0.00591 0.00031 0.07716 25 R25 -0.01083 -0.01261 0.00133 0.07836 26 R26 -0.00516 -0.00585 -0.00045 0.07973 27 A1 -0.06409 0.00701 -0.00091 0.09619 28 A2 0.06018 -0.08707 0.00047 0.10130 29 A3 0.04193 -0.06004 0.00274 0.10834 30 A4 -0.00546 0.04189 0.00012 0.10882 31 A5 0.03247 0.01774 0.00098 0.11529 32 A6 -0.05148 0.01457 -0.00182 0.12413 33 A7 0.02805 -0.10000 0.00027 0.13715 34 A8 -0.02355 -0.02554 0.00009 0.15286 35 A9 -0.02101 -0.02250 -0.00048 0.15635 36 A10 0.03292 0.00125 -0.00178 0.15999 37 A11 -0.06203 0.05351 -0.00016 0.17077 38 A12 0.03609 0.00431 0.00182 0.20027 39 A13 -0.00845 -0.05022 0.00016 0.21423 40 A14 0.08495 -0.04368 0.00704 0.23520 41 A15 -0.00243 -0.03926 0.00080 0.24950 42 A16 -0.00823 0.02318 0.00259 0.26531 43 A17 -0.01478 0.02364 0.00198 0.29021 44 A18 -0.00586 0.00613 -0.00148 0.31243 45 A19 0.11259 -0.02709 0.00033 0.32614 46 A20 -0.01632 0.04272 -0.00255 0.33860 47 A21 -0.01870 0.01823 0.00074 0.34193 48 A22 -0.01734 -0.06554 -0.00118 0.34293 49 A23 0.00720 -0.05121 -0.00158 0.34332 50 A24 -0.02240 0.02180 0.00062 0.34352 51 A25 -0.03841 0.01531 0.00211 0.34483 52 A26 0.03844 0.01877 -0.00157 0.35227 53 A27 0.00487 -0.03142 0.00799 0.35535 54 A28 -0.00299 0.01012 -0.00076 0.35814 55 A29 -0.00458 0.02492 0.00358 0.35869 56 A30 0.00798 -0.03349 0.00199 0.37380 57 A31 0.00571 -0.00682 -0.00082 0.39755 58 A32 0.01285 -0.00206 -0.00477 0.40592 59 A33 -0.02189 0.01774 -0.00198 0.50254 60 A34 -0.01047 0.00001 -0.00056 0.68941 61 A35 0.01515 -0.02620 0.01510 0.71628 62 A36 -0.00082 0.01691 -0.00562 0.87913 63 A37 -0.09458 0.02680 -0.00733 1.10452 64 A38 0.08102 0.00372 0.000001000.00000 65 A39 0.03633 -0.00827 0.000001000.00000 66 A40 0.02379 -0.01004 0.000001000.00000 67 A41 0.03641 0.00354 0.000001000.00000 68 A42 0.06134 0.03521 0.000001000.00000 69 A43 -0.25056 -0.02476 0.000001000.00000 70 A44 -0.02578 -0.00941 0.000001000.00000 71 A45 0.03474 0.01519 0.000001000.00000 72 A46 -0.00923 -0.00607 0.000001000.00000 73 A47 0.00261 -0.00401 0.000001000.00000 74 A48 0.00935 -0.00172 0.000001000.00000 75 A49 -0.01213 0.00505 0.000001000.00000 76 A50 0.00772 -0.02245 0.000001000.00000 77 A51 -0.01515 0.01398 0.000001000.00000 78 D1 0.03975 -0.02298 0.000001000.00000 79 D2 0.00473 -0.01086 0.000001000.00000 80 D3 -0.01939 0.00020 0.000001000.00000 81 D4 0.04745 -0.00773 0.000001000.00000 82 D5 0.01243 0.00439 0.000001000.00000 83 D6 -0.01169 0.01545 0.000001000.00000 84 D7 0.01055 -0.01648 0.000001000.00000 85 D8 -0.02447 -0.00436 0.000001000.00000 86 D9 -0.04859 0.00670 0.000001000.00000 87 D10 -0.01052 0.02458 0.000001000.00000 88 D11 0.05043 -0.06339 0.000001000.00000 89 D12 -0.05648 0.08542 0.000001000.00000 90 D13 -0.03772 0.11512 0.000001000.00000 91 D14 0.02323 0.02715 0.000001000.00000 92 D15 -0.08368 0.17596 0.000001000.00000 93 D16 0.02394 -0.03279 0.000001000.00000 94 D17 0.08489 -0.12076 0.000001000.00000 95 D18 -0.02202 0.02805 0.000001000.00000 96 D19 -0.02451 -0.01182 0.000001000.00000 97 D20 -0.04548 -0.03481 0.000001000.00000 98 D21 0.01414 0.00034 0.000001000.00000 99 D22 -0.00683 -0.02265 0.000001000.00000 100 D23 0.05730 -0.14725 0.000001000.00000 101 D24 0.03633 -0.17025 0.000001000.00000 102 D25 -0.01536 0.06039 0.000001000.00000 103 D26 0.01782 0.07493 0.000001000.00000 104 D27 -0.02309 -0.03317 0.000001000.00000 105 D28 0.01008 -0.01864 0.000001000.00000 106 D29 0.00278 0.12853 0.000001000.00000 107 D30 0.03595 0.14307 0.000001000.00000 108 D31 -0.06866 -0.00545 0.000001000.00000 109 D32 0.06384 -0.00406 0.000001000.00000 110 D33 -0.20362 -0.04405 0.000001000.00000 111 D34 -0.06758 -0.11548 0.000001000.00000 112 D35 0.06492 -0.11409 0.000001000.00000 113 D36 -0.20253 -0.15408 0.000001000.00000 114 D37 -0.04233 0.03744 0.000001000.00000 115 D38 0.09017 0.03883 0.000001000.00000 116 D39 -0.17729 -0.00116 0.000001000.00000 117 D40 -0.00486 0.00192 0.000001000.00000 118 D41 -0.01392 -0.01076 0.000001000.00000 119 D42 0.01269 -0.00492 0.000001000.00000 120 D43 -0.00375 0.00895 0.000001000.00000 121 D44 -0.01281 -0.00372 0.000001000.00000 122 D45 0.01380 0.00211 0.000001000.00000 123 D46 0.01219 -0.00727 0.000001000.00000 124 D47 0.00313 -0.01995 0.000001000.00000 125 D48 0.02974 -0.01411 0.000001000.00000 126 D49 0.09279 -0.03163 0.000001000.00000 127 D50 0.09609 -0.02629 0.000001000.00000 128 D51 0.00050 0.04495 0.000001000.00000 129 D52 0.00379 0.05029 0.000001000.00000 130 D53 0.08265 -0.10474 0.000001000.00000 131 D54 0.08594 -0.09939 0.000001000.00000 132 D55 -0.13685 0.02461 0.000001000.00000 133 D56 -0.13842 0.01921 0.000001000.00000 134 D57 -0.14511 0.05095 0.000001000.00000 135 D58 -0.12195 0.10285 0.000001000.00000 136 D59 -0.12352 0.09745 0.000001000.00000 137 D60 -0.13021 0.12919 0.000001000.00000 138 D61 -0.04227 -0.04518 0.000001000.00000 139 D62 -0.04384 -0.05058 0.000001000.00000 140 D63 -0.05053 -0.01884 0.000001000.00000 141 D64 0.02158 -0.04729 0.000001000.00000 142 D65 0.02593 -0.03251 0.000001000.00000 143 D66 -0.09835 -0.00336 0.000001000.00000 144 D67 -0.09399 0.01141 0.000001000.00000 145 D68 -0.07509 0.09865 0.000001000.00000 146 D69 -0.07073 0.11342 0.000001000.00000 147 D70 -0.01413 -0.04732 0.000001000.00000 148 D71 -0.01601 -0.05935 0.000001000.00000 149 D72 0.01441 -0.02811 0.000001000.00000 150 D73 0.01252 -0.04014 0.000001000.00000 151 D74 -0.06181 0.03575 0.000001000.00000 152 D75 -0.05408 0.02642 0.000001000.00000 153 D76 -0.04219 0.00451 0.000001000.00000 154 D77 0.08585 -0.02242 0.000001000.00000 155 D78 -0.04520 -0.01697 0.000001000.00000 156 D79 0.20443 -0.01061 0.000001000.00000 157 D80 0.08285 -0.00690 0.000001000.00000 158 D81 -0.04820 -0.00145 0.000001000.00000 159 D82 0.20143 0.00491 0.000001000.00000 160 D83 0.08796 -0.00287 0.000001000.00000 161 D84 -0.04310 0.00257 0.000001000.00000 162 D85 0.20654 0.00894 0.000001000.00000 163 D86 0.14314 -0.08271 0.000001000.00000 164 D87 0.00169 -0.02756 0.000001000.00000 165 D88 0.01757 -0.00981 0.000001000.00000 166 D89 0.05155 0.00114 0.000001000.00000 167 D90 0.02949 -0.02296 0.000001000.00000 168 D91 -0.01303 0.04783 0.000001000.00000 169 D92 -0.01576 0.03589 0.000001000.00000 RFO step: Lambda0=1.547963017D-05 Lambda=-7.96463710D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.05087229 RMS(Int)= 0.00261623 Iteration 2 RMS(Cart)= 0.00237968 RMS(Int)= 0.00056858 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00056857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21482 0.00056 0.00000 -0.07564 -0.07640 4.13842 R2 2.68075 -0.00497 0.00000 -0.02153 -0.02171 2.65904 R3 2.06211 0.00087 0.00000 0.00496 0.00496 2.06707 R4 2.78599 0.00826 0.00000 0.04525 0.04458 2.83057 R5 2.63610 0.00088 0.00000 0.00178 0.00167 2.63776 R6 2.07547 0.00067 0.00000 0.00468 0.00468 2.08016 R7 2.81225 0.00392 0.00000 0.00594 0.00609 2.81834 R8 3.99949 0.00231 0.00000 0.06382 0.06398 4.06347 R9 2.63058 0.00851 0.00000 0.01834 0.01839 2.64896 R10 2.08162 0.00109 0.00000 0.00299 0.00299 2.08461 R11 2.82250 0.00305 0.00000 -0.00073 -0.00022 2.82228 R12 2.06790 -0.00031 0.00000 -0.00199 -0.00199 2.06591 R13 2.81895 0.00007 0.00000 -0.00341 -0.00314 2.81580 R14 2.07710 -0.00031 0.00000 -0.00144 -0.00144 2.07565 R15 2.64424 -0.00120 0.00000 -0.01271 -0.01283 2.63140 R16 2.07707 0.00064 0.00000 0.00102 0.00102 2.07809 R17 2.11951 0.00019 0.00000 0.00273 0.00273 2.12224 R18 2.12319 0.00203 0.00000 0.00179 0.00241 2.12560 R19 2.87589 -0.00342 0.00000 0.00152 0.00235 2.87824 R20 6.06411 0.00382 0.00000 0.23008 0.22986 6.29396 R21 2.11895 -0.00015 0.00000 0.00019 0.00019 2.11914 R22 2.11858 0.00322 0.00000 0.00784 0.00784 2.12642 R23 2.67028 0.00141 0.00000 -0.00021 -0.00037 2.66990 R24 2.29344 0.01290 0.00000 0.02283 0.02305 2.31649 R25 2.66335 -0.00228 0.00000 -0.00325 -0.00309 2.66026 R26 2.30969 -0.00614 0.00000 -0.00696 -0.00696 2.30274 A1 1.90253 0.00077 0.00000 -0.00512 -0.00584 1.89669 A2 1.46159 -0.00025 0.00000 0.02147 0.02201 1.48360 A3 1.83823 -0.00061 0.00000 0.01015 0.01015 1.84838 A4 2.19754 0.00011 0.00000 -0.00478 -0.00441 2.19313 A5 1.86434 -0.00083 0.00000 -0.00270 -0.00280 1.86155 A6 2.10039 0.00084 0.00000 -0.00690 -0.00746 2.09293 A7 1.56828 0.00096 0.00000 0.04249 0.04358 1.61187 A8 1.67159 0.00082 0.00000 0.01998 0.02002 1.69161 A9 1.83077 -0.00196 0.00000 -0.03787 -0.03939 1.79138 A10 2.13299 -0.00070 0.00000 -0.01663 -0.01754 2.11544 A11 2.02216 0.00085 0.00000 0.01871 0.01847 2.04062 A12 2.05663 -0.00012 0.00000 -0.01266 -0.01168 2.04495 A13 1.59900 -0.00069 0.00000 -0.00834 -0.00783 1.59116 A14 1.74143 0.00044 0.00000 -0.00928 -0.00932 1.73211 A15 1.72391 -0.00004 0.00000 -0.00834 -0.00874 1.71517 A16 2.08659 0.00025 0.00000 0.00785 0.00773 2.09432 A17 2.10524 0.00050 0.00000 0.00905 0.00859 2.11383 A18 2.02182 -0.00062 0.00000 -0.00638 -0.00622 2.01559 A19 1.82240 0.00028 0.00000 0.01036 0.01005 1.83245 A20 2.18808 -0.00016 0.00000 0.00270 0.00277 2.19086 A21 1.86767 0.00016 0.00000 0.00164 0.00165 1.86933 A22 1.64401 0.00051 0.00000 -0.01140 -0.01087 1.63314 A23 1.76751 -0.00142 0.00000 -0.02434 -0.02477 1.74274 A24 2.07842 0.00028 0.00000 0.00970 0.00940 2.08781 A25 2.11611 0.00055 0.00000 0.00119 0.00144 2.11755 A26 2.04716 -0.00032 0.00000 0.00480 0.00435 2.05151 A27 2.10721 -0.00019 0.00000 -0.00544 -0.00526 2.10194 A28 2.06608 -0.00084 0.00000 -0.00194 -0.00225 2.06383 A29 2.09514 0.00150 0.00000 0.00896 0.00909 2.10424 A30 2.10589 -0.00066 0.00000 -0.00626 -0.00609 2.09980 A31 1.92243 -0.00035 0.00000 -0.01655 -0.01605 1.90638 A32 1.92761 0.00153 0.00000 -0.00080 -0.00090 1.92671 A33 1.96387 -0.00142 0.00000 0.00047 -0.00135 1.96252 A34 1.85990 -0.00061 0.00000 0.00381 0.00326 1.86316 A35 1.92183 0.00123 0.00000 -0.00292 -0.00275 1.91908 A36 1.86459 -0.00031 0.00000 0.01719 0.01874 1.88333 A37 2.12321 0.00037 0.00000 -0.10304 -0.10155 2.02166 A38 1.92323 0.00213 0.00000 0.02610 0.02405 1.94729 A39 1.95237 0.00058 0.00000 -0.00949 -0.00874 1.94363 A40 1.86706 -0.00080 0.00000 0.00287 0.00364 1.87070 A41 1.93859 -0.00213 0.00000 -0.01496 -0.01379 1.92479 A42 1.93462 -0.00135 0.00000 -0.01669 -0.01677 1.91785 A43 1.84546 0.00154 0.00000 0.01152 0.01107 1.85653 A44 1.90536 -0.00047 0.00000 -0.00214 -0.00272 1.90264 A45 2.35863 0.00044 0.00000 0.00116 0.00114 2.35977 A46 2.01909 0.00005 0.00000 0.00138 0.00161 2.02070 A47 1.89279 0.00350 0.00000 0.01544 0.01462 1.90741 A48 2.35158 -0.00103 0.00000 -0.00085 -0.00208 2.34951 A49 2.03746 -0.00239 0.00000 -0.01038 -0.01161 2.02585 A50 1.88736 -0.00232 0.00000 -0.00721 -0.00738 1.87998 A51 0.78073 0.00001 0.00000 -0.00493 -0.00406 0.77667 D1 -0.88200 -0.00066 0.00000 0.02807 0.02782 -0.85418 D2 -3.01791 -0.00011 0.00000 0.03858 0.03745 -2.98046 D3 1.15633 0.00025 0.00000 0.05522 0.05364 1.20997 D4 1.31525 -0.00054 0.00000 0.02983 0.03010 1.34535 D5 -0.82065 0.00000 0.00000 0.04034 0.03973 -0.78093 D6 -2.92960 0.00037 0.00000 0.05698 0.05591 -2.87369 D7 -2.87711 0.00025 0.00000 0.02842 0.02866 -2.84846 D8 1.27017 0.00080 0.00000 0.03893 0.03829 1.30845 D9 -0.83878 0.00116 0.00000 0.05557 0.05447 -0.78431 D10 -0.20606 -0.00087 0.00000 -0.01931 -0.01958 -0.22564 D11 1.64340 -0.00004 0.00000 -0.02460 -0.02438 1.61902 D12 -2.07074 0.00054 0.00000 0.00291 0.00326 -2.06748 D13 -1.88418 -0.00117 0.00000 -0.04140 -0.04194 -1.92612 D14 -0.03471 -0.00035 0.00000 -0.04669 -0.04674 -0.08145 D15 2.53433 0.00023 0.00000 -0.01918 -0.01910 2.51523 D16 1.77201 -0.00163 0.00000 -0.01134 -0.01201 1.76000 D17 -2.66171 -0.00080 0.00000 -0.01663 -0.01681 -2.67852 D18 -0.09266 -0.00022 0.00000 0.01088 0.01083 -0.08183 D19 2.13939 -0.00010 0.00000 -0.04314 -0.04400 2.09540 D20 -1.01946 0.00115 0.00000 -0.01177 -0.01273 -1.03219 D21 0.11789 -0.00031 0.00000 -0.04086 -0.04082 0.07707 D22 -3.04096 0.00094 0.00000 -0.00949 -0.00956 -3.05052 D23 -2.54355 -0.00051 0.00000 -0.01346 -0.01393 -2.55748 D24 0.58078 0.00074 0.00000 0.01791 0.01734 0.59812 D25 -1.74136 -0.00096 0.00000 -0.01290 -0.01301 -1.75436 D26 1.23084 -0.00072 0.00000 -0.00978 -0.01002 1.22082 D27 -0.05294 0.00057 0.00000 0.03651 0.03607 -0.01687 D28 2.91925 0.00081 0.00000 0.03963 0.03906 2.95831 D29 2.68261 0.00064 0.00000 0.00543 0.00570 2.68831 D30 -0.62838 0.00088 0.00000 0.00855 0.00869 -0.61969 D31 -0.73761 -0.00017 0.00000 -0.10959 -0.11021 -0.84782 D32 1.42802 -0.00094 0.00000 -0.11659 -0.11681 1.31121 D33 -2.84206 0.00074 0.00000 -0.10607 -0.10603 -2.94810 D34 0.95957 0.00020 0.00000 -0.07395 -0.07485 0.88473 D35 3.12519 -0.00058 0.00000 -0.08095 -0.08144 3.04375 D36 -1.14488 0.00110 0.00000 -0.07044 -0.07067 -1.21555 D37 -2.56957 0.00011 0.00000 -0.10500 -0.10577 -2.67534 D38 -0.40394 -0.00066 0.00000 -0.11200 -0.11237 -0.51631 D39 1.60916 0.00102 0.00000 -0.10149 -0.10159 1.50757 D40 1.21773 0.00015 0.00000 0.00955 0.00972 1.22745 D41 -1.01938 0.00004 0.00000 0.00797 0.00800 -1.01138 D42 -3.12723 -0.00010 0.00000 0.00599 0.00579 -3.12144 D43 -2.96463 0.00032 0.00000 0.01454 0.01479 -2.94984 D44 1.08144 0.00021 0.00000 0.01296 0.01308 1.09451 D45 -1.02641 0.00007 0.00000 0.01098 0.01086 -1.01555 D46 -0.89985 -0.00022 0.00000 0.00303 0.00352 -0.89634 D47 -3.13697 -0.00033 0.00000 0.00145 0.00180 -3.13517 D48 1.03837 -0.00047 0.00000 -0.00053 -0.00041 1.03795 D49 -1.20248 0.00043 0.00000 0.02016 0.02026 -1.18222 D50 1.74878 0.00040 0.00000 0.02393 0.02403 1.77281 D51 -2.98615 0.00028 0.00000 0.03462 0.03458 -2.95157 D52 -0.03489 0.00025 0.00000 0.03839 0.03835 0.00346 D53 0.56355 0.00004 0.00000 0.00664 0.00639 0.56994 D54 -2.76838 0.00001 0.00000 0.01040 0.01016 -2.75822 D55 -2.61853 -0.00099 0.00000 -0.10380 -0.10381 -2.72234 D56 -0.56878 -0.00102 0.00000 -0.10971 -0.11004 -0.67882 D57 1.51311 -0.00131 0.00000 -0.08815 -0.08773 1.42539 D58 1.96905 -0.00027 0.00000 -0.09086 -0.09101 1.87804 D59 -2.26439 -0.00030 0.00000 -0.09678 -0.09724 -2.36163 D60 -0.18250 -0.00059 0.00000 -0.07522 -0.07493 -0.25743 D61 -0.77886 -0.00069 0.00000 -0.12088 -0.12093 -0.89979 D62 1.27089 -0.00072 0.00000 -0.12680 -0.12716 1.14373 D63 -2.93041 -0.00101 0.00000 -0.10524 -0.10485 -3.03526 D64 0.03805 0.00092 0.00000 0.02365 0.02375 0.06179 D65 -3.04365 -0.00101 0.00000 -0.06917 -0.06947 -3.11312 D66 -1.86528 0.00112 0.00000 0.02136 0.02194 -1.84334 D67 1.33621 -0.00081 0.00000 -0.07146 -0.07128 1.26493 D68 2.64963 0.00129 0.00000 0.04662 0.04708 2.69671 D69 -0.43206 -0.00064 0.00000 -0.04620 -0.04614 -0.47820 D70 -0.14585 0.00067 0.00000 0.03045 0.03040 -0.11545 D71 -3.09589 0.00046 0.00000 0.02493 0.02493 -3.07097 D72 2.82725 0.00099 0.00000 0.03422 0.03404 2.86130 D73 -0.12279 0.00078 0.00000 0.02871 0.02857 -0.09422 D74 1.66905 0.00100 0.00000 0.03909 0.03881 1.70786 D75 -2.52622 0.00106 0.00000 0.02102 0.02098 -2.50524 D76 -0.47201 0.00202 0.00000 0.02804 0.02891 -0.44311 D77 -0.52824 0.00135 0.00000 0.10368 0.10380 -0.42444 D78 -2.70181 0.00058 0.00000 0.10772 0.10772 -2.59409 D79 1.53513 0.00086 0.00000 0.11329 0.11280 1.64794 D80 -2.68012 0.00191 0.00000 0.12693 0.12741 -2.55271 D81 1.42950 0.00115 0.00000 0.13096 0.13133 1.56082 D82 -0.61675 0.00142 0.00000 0.13654 0.13641 -0.48034 D83 1.59000 0.00218 0.00000 0.11449 0.11457 1.70456 D84 -0.58357 0.00141 0.00000 0.11852 0.11849 -0.46508 D85 -2.62982 0.00168 0.00000 0.12410 0.12357 -2.50624 D86 -1.50326 0.00073 0.00000 0.01991 0.02075 -1.48251 D87 -0.09429 0.00100 0.00000 0.05647 0.05598 -0.03832 D88 3.06081 0.00002 0.00000 0.03191 0.03151 3.09232 D89 1.86567 0.00005 0.00000 0.03366 0.03213 1.89780 D90 -1.29401 0.00135 0.00000 0.06651 0.06493 -1.22909 D91 0.03556 -0.00097 0.00000 -0.04824 -0.04841 -0.01285 D92 3.12952 0.00058 0.00000 0.02575 0.02563 -3.12804 Item Value Threshold Converged? Maximum Force 0.012903 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.266581 0.001800 NO RMS Displacement 0.051069 0.001200 NO Predicted change in Energy=-5.495041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353375 -0.598845 0.718441 2 6 0 0.671964 0.076368 2.531914 3 6 0 1.167726 1.812587 0.517550 4 6 0 0.103142 0.168216 -0.369288 5 1 0 0.012017 -1.591646 0.996534 6 1 0 0.930378 -0.098876 -1.032232 7 6 0 1.923128 0.016624 1.915958 8 1 0 2.601848 -0.830727 2.082671 9 6 0 2.200720 0.959120 0.929225 10 1 0 3.145381 0.913417 0.368140 11 1 0 1.297440 2.443347 -0.378112 12 1 0 0.321693 -0.732452 3.191319 13 6 0 0.111378 2.262304 1.472735 14 1 0 0.274772 3.345095 1.721904 15 1 0 -0.904855 2.189076 0.996164 16 6 0 0.090667 1.432439 2.749736 17 1 0 -0.952889 1.369199 3.155362 18 1 0 0.709472 1.935821 3.543384 19 6 0 -1.798123 -0.253554 0.911056 20 6 0 -1.076073 0.894654 -0.918847 21 8 0 -2.202106 0.626678 -0.117603 22 8 0 -2.659841 -0.544060 1.733077 23 8 0 -1.252471 1.657461 -1.852596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.189958 0.000000 3 C 2.858166 2.705162 0.000000 4 C 1.407106 2.957865 2.150297 0.000000 5 H 1.093847 2.361185 3.626829 2.229549 0.000000 6 H 2.227745 3.577796 2.472214 1.093230 2.680978 7 C 2.644866 1.395845 2.398262 2.925351 2.661620 8 H 3.263163 2.179242 3.390195 3.640539 2.909625 9 C 2.999181 2.384315 1.401770 2.590656 3.361749 10 H 3.827655 3.391218 2.177602 3.217817 4.060566 11 H 3.630779 3.802902 1.103129 2.569562 4.452318 12 H 2.566845 1.100771 3.787089 3.679252 2.377224 13 C 2.995184 2.492876 1.493484 2.788964 3.884530 14 H 4.117788 3.390937 2.143926 3.807244 4.996661 15 H 2.855480 3.050971 2.160188 2.639014 3.890311 16 C 2.906794 1.491403 2.507434 3.365520 3.496426 17 H 3.189231 2.168005 3.413452 3.870493 3.789219 18 H 3.941380 2.117083 3.062818 4.336019 4.406349 19 C 1.497872 2.972770 3.635938 2.330660 2.252643 20 C 2.330997 3.953857 2.817884 1.490059 3.321794 21 O 2.370376 3.947538 3.628438 2.363831 3.326350 22 O 2.520371 3.481953 4.656346 3.544199 2.962897 23 O 3.536881 5.042543 3.391019 2.501148 4.502574 6 7 8 9 10 6 H 0.000000 7 C 3.112991 0.000000 8 H 3.609991 1.098389 0.000000 9 C 2.565236 1.392479 2.166771 0.000000 10 H 2.809273 2.166536 2.505411 1.099677 0.000000 11 H 2.650567 3.397532 4.298430 2.174391 2.512463 12 H 4.313966 2.179968 2.537295 3.392526 4.318848 13 C 3.538472 2.919240 4.017624 2.521714 3.499257 14 H 4.458253 3.719335 4.794052 3.167096 3.998267 15 H 3.566118 3.682806 4.753597 3.340939 4.292568 16 C 4.165731 2.461226 3.445712 2.826768 3.908025 17 H 4.820568 3.411313 4.315842 3.881894 4.977164 18 H 5.012489 2.793706 3.656304 3.164110 4.130513 19 C 3.353358 3.864005 4.589723 4.178714 5.108308 20 C 2.241831 4.219273 5.051055 3.762566 4.413317 21 O 3.342967 4.639514 5.481168 4.537757 5.377154 22 O 4.553547 4.620759 5.281076 5.150804 6.139047 23 O 2.919340 5.194109 6.044269 4.488957 4.982607 11 12 13 14 15 11 H 0.000000 12 H 4.876333 0.000000 13 C 2.205709 3.459239 0.000000 14 H 2.503810 4.334487 1.123041 0.000000 15 H 2.608331 3.854667 1.124817 1.804051 0.000000 16 C 3.501666 2.221514 1.523101 2.179125 2.153736 17 H 4.324721 2.458208 2.182094 2.732420 2.310117 18 H 3.997676 2.719192 2.179884 2.343674 3.026305 19 C 4.303224 3.150010 3.207993 4.231388 2.602233 20 C 2.885205 4.636237 3.000029 3.847469 2.317782 21 O 3.951578 4.377872 3.249100 4.111994 2.316122 22 O 5.389043 3.324380 3.952608 4.872125 3.330623 23 O 3.048568 5.799204 3.644687 4.237645 2.918713 16 17 18 19 20 16 C 0.000000 17 H 1.121401 0.000000 18 H 1.125251 1.798629 0.000000 19 C 3.129033 2.895627 4.243884 0.000000 20 C 3.887030 4.103602 4.917693 2.277780 0.000000 21 O 3.758681 3.581086 4.857362 1.412852 1.407747 22 O 3.536303 2.932087 4.558431 1.225835 3.407480 23 O 4.799595 5.025185 5.748331 3.404040 1.218556 21 22 23 21 O 0.000000 22 O 2.237223 0.000000 23 O 2.230363 4.436715 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220432 0.598287 -1.111523 2 6 0 -1.677234 1.161245 -0.174582 3 6 0 -1.095414 -1.407598 0.442210 4 6 0 0.389009 -0.793124 -0.987016 5 1 0 -0.170213 1.117021 -1.991757 6 1 0 0.084414 -1.538609 -1.726358 7 6 0 -2.374178 0.157368 -0.849031 8 1 0 -2.973743 0.379584 -1.742116 9 6 0 -2.124234 -1.161131 -0.477432 10 1 0 -2.597472 -1.990624 -1.022662 11 1 0 -0.751805 -2.440378 0.621631 12 1 0 -1.695247 2.203792 -0.527381 13 6 0 -0.773624 -0.426666 1.521432 14 1 0 -1.119429 -0.835993 2.508392 15 1 0 0.339133 -0.283421 1.601827 16 6 0 -1.404762 0.937350 1.274526 17 1 0 -0.756280 1.748181 1.698276 18 1 0 -2.390628 1.005955 1.812626 19 6 0 1.292608 1.236575 -0.282879 20 6 0 1.623956 -1.014773 -0.183241 21 8 0 2.136654 0.228205 0.233771 22 8 0 1.575550 2.385124 0.038756 23 8 0 2.234284 -1.999667 0.194066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364917 0.8547281 0.6609032 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 469.2702966703 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.003211 -0.007842 0.023664 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.448873697363E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.007453716 -0.003414654 0.006760880 2 6 -0.000989839 0.000266589 0.000861330 3 6 0.001758561 -0.001621979 -0.000655708 4 6 -0.000697757 0.000827378 -0.005448102 5 1 -0.001046781 0.000081173 -0.000145561 6 1 0.000583929 0.000795756 0.000224131 7 6 -0.000258574 -0.002251454 0.001629091 8 1 0.000550529 -0.000071874 0.001038421 9 6 -0.002135183 0.005336446 -0.004157449 10 1 -0.000329873 0.000385125 -0.000531615 11 1 -0.000178587 -0.000790832 -0.000010867 12 1 0.000119796 0.000483651 0.000159651 13 6 0.001414862 -0.002422223 0.003702662 14 1 0.001215784 -0.000510409 0.000407706 15 1 0.000757430 0.004664187 -0.000354914 16 6 -0.002273545 -0.000719956 -0.002053992 17 1 -0.000771518 -0.001189610 -0.001814495 18 1 0.000229540 0.000721811 0.000007028 19 6 -0.002773331 -0.002343352 0.007624198 20 6 0.002240708 0.002065111 0.003298623 21 8 0.000922302 -0.003831841 0.002687731 22 8 0.009639431 0.002039036 -0.009090915 23 8 -0.000524166 0.001501921 -0.004137835 ------------------------------------------------------------------- Cartesian Forces: Max 0.009639431 RMS 0.002924588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012595436 RMS 0.001542039 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06512 -0.00022 0.00885 0.01086 0.01445 Eigenvalues --- 0.01602 0.01906 0.02094 0.02333 0.02543 Eigenvalues --- 0.02820 0.03148 0.03399 0.03458 0.03698 Eigenvalues --- 0.04658 0.04894 0.04933 0.05866 0.06255 Eigenvalues --- 0.06651 0.07026 0.07113 0.07550 0.07825 Eigenvalues --- 0.07997 0.09700 0.10199 0.10841 0.10956 Eigenvalues --- 0.11482 0.12410 0.13658 0.15284 0.15654 Eigenvalues --- 0.16018 0.17119 0.20162 0.21472 0.23816 Eigenvalues --- 0.24992 0.26587 0.29111 0.31339 0.32663 Eigenvalues --- 0.33868 0.34195 0.34297 0.34340 0.34353 Eigenvalues --- 0.34503 0.35245 0.35700 0.35816 0.35960 Eigenvalues --- 0.37722 0.39754 0.40588 0.50295 0.68935 Eigenvalues --- 0.72111 0.87963 1.104491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D36 1 0.52763 0.50369 0.17674 -0.16928 -0.15106 D23 D30 R2 D60 D29 1 -0.14692 0.14405 -0.14263 0.13264 0.12885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.12970 0.52763 -0.00100 -0.06512 2 R2 -0.03682 -0.14263 0.00494 -0.00022 3 R3 0.00758 -0.00753 -0.00022 0.00885 4 R4 -0.00986 0.00630 0.00011 0.01086 5 R5 0.05171 -0.10300 0.00053 0.01445 6 R6 0.00676 -0.00169 -0.00022 0.01602 7 R7 -0.00466 -0.00472 -0.00060 0.01906 8 R8 -0.09686 0.50369 0.00062 0.02094 9 R9 0.01929 -0.10527 0.00048 0.02333 10 R10 0.00665 -0.00033 -0.00026 0.02543 11 R11 0.01377 -0.01648 -0.00056 0.02820 12 R12 0.00761 -0.00955 -0.00009 0.03148 13 R13 -0.00127 0.00140 -0.00041 0.03399 14 R14 0.00258 0.00030 0.00048 0.03458 15 R15 -0.03388 0.10151 0.00025 0.03698 16 R16 0.00252 0.00283 -0.00058 0.04658 17 R17 0.00587 0.00088 0.00007 0.04894 18 R18 0.00882 0.01012 -0.00090 0.04933 19 R19 -0.00868 0.01992 -0.00115 0.05866 20 R20 0.52118 0.08008 0.00000 0.06255 21 R21 0.00594 0.00381 0.00042 0.06651 22 R22 0.00601 -0.01214 -0.00009 0.07026 23 R23 -0.00981 -0.00298 0.00008 0.07113 24 R24 -0.01121 0.00638 -0.00017 0.07550 25 R25 -0.01062 -0.01244 0.00077 0.07825 26 R26 -0.00466 -0.00601 0.00014 0.07997 27 A1 -0.06067 0.00753 -0.00041 0.09700 28 A2 0.06097 -0.08790 0.00041 0.10199 29 A3 0.04194 -0.06110 0.00007 0.10841 30 A4 -0.00534 0.04284 -0.00093 0.10956 31 A5 0.02842 0.01892 -0.00035 0.11482 32 A6 -0.05052 0.01719 -0.00112 0.12410 33 A7 0.02922 -0.10113 -0.00137 0.13658 34 A8 -0.01980 -0.02695 -0.00008 0.15284 35 A9 -0.01832 -0.02025 0.00024 0.15654 36 A10 0.03000 0.00555 0.00109 0.16018 37 A11 -0.06222 0.05160 -0.00018 0.17119 38 A12 0.03596 0.00643 -0.00026 0.20162 39 A13 -0.00575 -0.04857 0.00025 0.21472 40 A14 0.08051 -0.04356 -0.00732 0.23816 41 A15 0.00186 -0.03982 -0.00075 0.24992 42 A16 -0.00739 0.02019 -0.00225 0.26587 43 A17 -0.01591 0.02441 -0.00225 0.29111 44 A18 -0.00433 0.00407 0.00044 0.31339 45 A19 0.10571 -0.02772 -0.00046 0.32663 46 A20 -0.01629 0.04179 0.00222 0.33868 47 A21 -0.01652 0.01727 -0.00034 0.34195 48 A22 -0.01216 -0.06534 0.00029 0.34297 49 A23 0.00802 -0.04958 0.00063 0.34340 50 A24 -0.02181 0.01937 -0.00042 0.34353 51 A25 -0.03585 0.01581 -0.00144 0.34503 52 A26 0.03453 0.01753 -0.00050 0.35245 53 A27 0.00610 -0.03066 0.00339 0.35700 54 A28 -0.00332 0.01178 0.00042 0.35816 55 A29 -0.00458 0.02410 -0.00462 0.35960 56 A30 0.00866 -0.03430 -0.00142 0.37722 57 A31 0.00710 -0.00604 -0.00310 0.39754 58 A32 0.01352 -0.00201 0.00009 0.40588 59 A33 -0.02851 0.01934 0.00517 0.50295 60 A34 -0.01165 -0.00009 0.00374 0.68935 61 A35 0.01578 -0.02680 -0.01376 0.72111 62 A36 0.00466 0.01460 0.00384 0.87963 63 A37 -0.08811 0.03017 -0.00174 1.10449 64 A38 0.07800 0.00182 0.000001000.00000 65 A39 0.04081 -0.00697 0.000001000.00000 66 A40 0.02950 -0.01099 0.000001000.00000 67 A41 0.04200 0.00411 0.000001000.00000 68 A42 0.06434 0.03638 0.000001000.00000 69 A43 -0.27079 -0.02506 0.000001000.00000 70 A44 -0.02253 -0.00974 0.000001000.00000 71 A45 0.03161 0.01551 0.000001000.00000 72 A46 -0.00886 -0.00553 0.000001000.00000 73 A47 0.00160 -0.00260 0.000001000.00000 74 A48 0.00895 -0.00188 0.000001000.00000 75 A49 -0.01042 0.00493 0.000001000.00000 76 A50 0.00735 -0.02172 0.000001000.00000 77 A51 -0.01241 0.01297 0.000001000.00000 78 D1 0.03315 -0.02412 0.000001000.00000 79 D2 0.00023 -0.00939 0.000001000.00000 80 D3 -0.02644 -0.00190 0.000001000.00000 81 D4 0.04070 -0.00861 0.000001000.00000 82 D5 0.00779 0.00612 0.000001000.00000 83 D6 -0.01888 0.01360 0.000001000.00000 84 D7 0.00764 -0.01894 0.000001000.00000 85 D8 -0.02527 -0.00421 0.000001000.00000 86 D9 -0.05195 0.00328 0.000001000.00000 87 D10 -0.00895 0.02686 0.000001000.00000 88 D11 0.05357 -0.06195 0.000001000.00000 89 D12 -0.05346 0.08641 0.000001000.00000 90 D13 -0.03963 0.11718 0.000001000.00000 91 D14 0.02290 0.02837 0.000001000.00000 92 D15 -0.08414 0.17674 0.000001000.00000 93 D16 0.02498 -0.03083 0.000001000.00000 94 D17 0.08750 -0.11964 0.000001000.00000 95 D18 -0.01953 0.02873 0.000001000.00000 96 D19 -0.02324 -0.01093 0.000001000.00000 97 D20 -0.04396 -0.03329 0.000001000.00000 98 D21 0.01324 0.00043 0.000001000.00000 99 D22 -0.00748 -0.02193 0.000001000.00000 100 D23 0.05848 -0.14692 0.000001000.00000 101 D24 0.03776 -0.16928 0.000001000.00000 102 D25 -0.02031 0.06086 0.000001000.00000 103 D26 0.01291 0.07606 0.000001000.00000 104 D27 -0.02117 -0.03291 0.000001000.00000 105 D28 0.01205 -0.01771 0.000001000.00000 106 D29 -0.00383 0.12885 0.000001000.00000 107 D30 0.02939 0.14405 0.000001000.00000 108 D31 -0.06566 0.00044 0.000001000.00000 109 D32 0.07630 0.00199 0.000001000.00000 110 D33 -0.20940 -0.03823 0.000001000.00000 111 D34 -0.06104 -0.11240 0.000001000.00000 112 D35 0.08091 -0.11085 0.000001000.00000 113 D36 -0.20479 -0.15106 0.000001000.00000 114 D37 -0.04463 0.04188 0.000001000.00000 115 D38 0.09732 0.04342 0.000001000.00000 116 D39 -0.18838 0.00321 0.000001000.00000 117 D40 -0.00613 0.00320 0.000001000.00000 118 D41 -0.01461 -0.00816 0.000001000.00000 119 D42 0.00936 -0.00370 0.000001000.00000 120 D43 -0.00515 0.00879 0.000001000.00000 121 D44 -0.01363 -0.00258 0.000001000.00000 122 D45 0.01034 0.00189 0.000001000.00000 123 D46 0.01089 -0.00818 0.000001000.00000 124 D47 0.00242 -0.01955 0.000001000.00000 125 D48 0.02638 -0.01508 0.000001000.00000 126 D49 0.08686 -0.03221 0.000001000.00000 127 D50 0.09240 -0.02644 0.000001000.00000 128 D51 -0.00233 0.04447 0.000001000.00000 129 D52 0.00321 0.05024 0.000001000.00000 130 D53 0.08341 -0.10579 0.000001000.00000 131 D54 0.08894 -0.10002 0.000001000.00000 132 D55 -0.13043 0.02995 0.000001000.00000 133 D56 -0.13249 0.02507 0.000001000.00000 134 D57 -0.13636 0.05536 0.000001000.00000 135 D58 -0.12136 0.10723 0.000001000.00000 136 D59 -0.12342 0.10235 0.000001000.00000 137 D60 -0.12729 0.13264 0.000001000.00000 138 D61 -0.03878 -0.03972 0.000001000.00000 139 D62 -0.04084 -0.04460 0.000001000.00000 140 D63 -0.04471 -0.01432 0.000001000.00000 141 D64 0.01911 -0.04901 0.000001000.00000 142 D65 0.02447 -0.03082 0.000001000.00000 143 D66 -0.09398 -0.00478 0.000001000.00000 144 D67 -0.08862 0.01341 0.000001000.00000 145 D68 -0.07847 0.09729 0.000001000.00000 146 D69 -0.07311 0.11548 0.000001000.00000 147 D70 -0.01210 -0.04754 0.000001000.00000 148 D71 -0.01616 -0.05975 0.000001000.00000 149 D72 0.01657 -0.02789 0.000001000.00000 150 D73 0.01251 -0.04010 0.000001000.00000 151 D74 -0.05978 0.03273 0.000001000.00000 152 D75 -0.05075 0.02434 0.000001000.00000 153 D76 -0.03603 0.00045 0.000001000.00000 154 D77 0.08379 -0.02533 0.000001000.00000 155 D78 -0.05560 -0.02062 0.000001000.00000 156 D79 0.21140 -0.01426 0.000001000.00000 157 D80 0.08299 -0.01174 0.000001000.00000 158 D81 -0.05640 -0.00704 0.000001000.00000 159 D82 0.21059 -0.00068 0.000001000.00000 160 D83 0.08577 -0.00544 0.000001000.00000 161 D84 -0.05362 -0.00074 0.000001000.00000 162 D85 0.21337 0.00563 0.000001000.00000 163 D86 0.13477 -0.08029 0.000001000.00000 164 D87 0.00022 -0.02942 0.000001000.00000 165 D88 0.01683 -0.01172 0.000001000.00000 166 D89 0.04472 0.00027 0.000001000.00000 167 D90 0.02302 -0.02319 0.000001000.00000 168 D91 -0.01133 0.05010 0.000001000.00000 169 D92 -0.01594 0.03580 0.000001000.00000 RFO step: Lambda0=1.532511883D-05 Lambda=-5.53463464D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.05226751 RMS(Int)= 0.00317814 Iteration 2 RMS(Cart)= 0.00304622 RMS(Int)= 0.00074193 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00074191 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13842 -0.00123 0.00000 -0.05434 -0.05470 4.08372 R2 2.65904 0.00620 0.00000 0.01534 0.01558 2.67463 R3 2.06707 -0.00046 0.00000 -0.00108 -0.00108 2.06599 R4 2.83057 -0.00708 0.00000 -0.03185 -0.03284 2.79773 R5 2.63776 0.00097 0.00000 -0.00128 -0.00154 2.63623 R6 2.08016 -0.00030 0.00000 0.00089 0.00089 2.08105 R7 2.81834 -0.00072 0.00000 -0.00818 -0.00733 2.81101 R8 4.06347 0.00094 0.00000 0.05865 0.05848 4.12195 R9 2.64896 -0.00408 0.00000 -0.02090 -0.02115 2.62781 R10 2.08461 -0.00046 0.00000 -0.00120 -0.00120 2.08341 R11 2.82228 -0.00001 0.00000 -0.00273 -0.00202 2.82026 R12 2.06591 0.00011 0.00000 -0.00213 -0.00213 2.06378 R13 2.81580 -0.00102 0.00000 -0.00914 -0.00920 2.80660 R14 2.07565 0.00055 0.00000 0.00262 0.00262 2.07827 R15 2.63140 0.00461 0.00000 0.01879 0.01826 2.64966 R16 2.07809 -0.00003 0.00000 0.00049 0.00049 2.07858 R17 2.12224 -0.00022 0.00000 0.00246 0.00246 2.12469 R18 2.12560 -0.00166 0.00000 -0.00339 -0.00219 2.12340 R19 2.87824 -0.00146 0.00000 -0.00044 0.00064 2.87888 R20 6.29396 -0.00030 0.00000 0.23559 0.23550 6.52946 R21 2.11914 0.00013 0.00000 0.00191 0.00191 2.12105 R22 2.12642 0.00045 0.00000 0.00231 0.00231 2.12873 R23 2.66990 -0.00180 0.00000 -0.00830 -0.00846 2.66145 R24 2.31649 -0.01260 0.00000 -0.02228 -0.02267 2.29382 R25 2.66026 0.00167 0.00000 0.00298 0.00263 2.66289 R26 2.30274 0.00419 0.00000 0.00568 0.00568 2.30842 A1 1.89669 -0.00072 0.00000 -0.00199 -0.00288 1.89381 A2 1.48360 0.00073 0.00000 0.01977 0.02042 1.50402 A3 1.84838 -0.00013 0.00000 -0.00605 -0.00611 1.84227 A4 2.19313 0.00042 0.00000 0.00506 0.00548 2.19861 A5 1.86155 0.00032 0.00000 -0.00452 -0.00449 1.85705 A6 2.09293 -0.00076 0.00000 -0.00776 -0.00822 2.08471 A7 1.61187 0.00043 0.00000 0.03574 0.03647 1.64834 A8 1.69161 -0.00048 0.00000 0.01313 0.01295 1.70457 A9 1.79138 -0.00011 0.00000 -0.03827 -0.03911 1.75227 A10 2.11544 0.00041 0.00000 -0.00930 -0.00983 2.10561 A11 2.04062 -0.00085 0.00000 0.01842 0.01767 2.05829 A12 2.04495 0.00051 0.00000 -0.01401 -0.01275 2.03220 A13 1.59116 0.00001 0.00000 -0.00542 -0.00518 1.58598 A14 1.73211 0.00031 0.00000 -0.01511 -0.01507 1.71704 A15 1.71517 0.00005 0.00000 0.00193 0.00162 1.71679 A16 2.09432 -0.00015 0.00000 0.00461 0.00443 2.09875 A17 2.11383 -0.00026 0.00000 -0.00164 -0.00218 2.11165 A18 2.01559 0.00027 0.00000 0.00374 0.00429 2.01988 A19 1.83245 -0.00001 0.00000 0.00192 0.00179 1.83425 A20 2.19086 0.00039 0.00000 0.00688 0.00685 2.19771 A21 1.86933 -0.00053 0.00000 0.00576 0.00546 1.87479 A22 1.63314 -0.00050 0.00000 -0.01958 -0.01908 1.61406 A23 1.74274 0.00030 0.00000 -0.02916 -0.02962 1.71312 A24 2.08781 0.00030 0.00000 0.01269 0.01191 2.09973 A25 2.11755 -0.00011 0.00000 -0.00463 -0.00430 2.11325 A26 2.05151 -0.00066 0.00000 0.00429 0.00360 2.05511 A27 2.10194 0.00079 0.00000 -0.00028 0.00010 2.10204 A28 2.06383 0.00056 0.00000 0.00103 0.00037 2.06420 A29 2.10424 -0.00089 0.00000 -0.00146 -0.00120 2.10304 A30 2.09980 0.00044 0.00000 0.00317 0.00347 2.10327 A31 1.90638 0.00018 0.00000 -0.00962 -0.00902 1.89736 A32 1.92671 -0.00115 0.00000 -0.00384 -0.00283 1.92387 A33 1.96252 0.00083 0.00000 0.01829 0.01541 1.97793 A34 1.86316 -0.00014 0.00000 0.00022 -0.00087 1.86230 A35 1.91908 -0.00028 0.00000 -0.00989 -0.00877 1.91031 A36 1.88333 0.00051 0.00000 0.00402 0.00525 1.88858 A37 2.02166 -0.00310 0.00000 -0.11597 -0.11367 1.90799 A38 1.94729 0.00121 0.00000 0.01807 0.01471 1.96199 A39 1.94363 -0.00060 0.00000 -0.01097 -0.00933 1.93430 A40 1.87070 -0.00020 0.00000 -0.00148 -0.00100 1.86969 A41 1.92479 0.00013 0.00000 -0.00130 -0.00037 1.92442 A42 1.91785 -0.00146 0.00000 -0.01491 -0.01382 1.90403 A43 1.85653 0.00085 0.00000 0.00984 0.00931 1.86584 A44 1.90264 0.00059 0.00000 0.00700 0.00714 1.90978 A45 2.35977 -0.00094 0.00000 -0.00601 -0.00576 2.35401 A46 2.02070 0.00036 0.00000 -0.00070 -0.00137 2.01933 A47 1.90741 -0.00253 0.00000 -0.01229 -0.01239 1.89502 A48 2.34951 0.00084 0.00000 0.00684 0.00661 2.35612 A49 2.02585 0.00172 0.00000 0.00641 0.00618 2.03203 A50 1.87998 0.00215 0.00000 0.00546 0.00545 1.88542 A51 0.77667 0.00108 0.00000 -0.00179 -0.00108 0.77560 D1 -0.85418 -0.00017 0.00000 0.01775 0.01735 -0.83683 D2 -2.98046 -0.00059 0.00000 0.01954 0.01861 -2.96185 D3 1.20997 -0.00095 0.00000 0.04037 0.03830 1.24827 D4 1.34535 0.00045 0.00000 0.02986 0.03013 1.37548 D5 -0.78093 0.00002 0.00000 0.03166 0.03138 -0.74954 D6 -2.87369 -0.00034 0.00000 0.05248 0.05108 -2.82261 D7 -2.84846 -0.00014 0.00000 0.02691 0.02685 -2.82160 D8 1.30845 -0.00057 0.00000 0.02870 0.02811 1.33656 D9 -0.78431 -0.00093 0.00000 0.04953 0.04780 -0.73650 D10 -0.22564 0.00059 0.00000 -0.00234 -0.00242 -0.22806 D11 1.61902 0.00011 0.00000 -0.02330 -0.02288 1.59614 D12 -2.06748 0.00046 0.00000 0.02711 0.02771 -2.03977 D13 -1.92612 0.00000 0.00000 -0.02881 -0.02938 -1.95549 D14 -0.08145 -0.00048 0.00000 -0.04977 -0.04984 -0.13129 D15 2.51523 -0.00013 0.00000 0.00064 0.00075 2.51599 D16 1.76000 0.00026 0.00000 -0.01256 -0.01306 1.74695 D17 -2.67852 -0.00021 0.00000 -0.03352 -0.03352 -2.71204 D18 -0.08183 0.00013 0.00000 0.01690 0.01707 -0.06476 D19 2.09540 -0.00051 0.00000 -0.01443 -0.01540 2.07999 D20 -1.03219 -0.00095 0.00000 -0.04162 -0.04285 -1.07504 D21 0.07707 0.00022 0.00000 -0.00724 -0.00727 0.06980 D22 -3.05052 -0.00022 0.00000 -0.03444 -0.03471 -3.08524 D23 -2.55748 0.00005 0.00000 0.00317 0.00275 -2.55473 D24 0.59812 -0.00039 0.00000 -0.02402 -0.02470 0.57342 D25 -1.75436 -0.00001 0.00000 -0.01949 -0.01944 -1.77381 D26 1.22082 0.00019 0.00000 -0.02369 -0.02344 1.19738 D27 -0.01687 -0.00025 0.00000 0.01685 0.01677 -0.00010 D28 2.95831 -0.00005 0.00000 0.01265 0.01277 2.97108 D29 2.68831 0.00004 0.00000 0.00140 0.00163 2.68994 D30 -0.61969 0.00024 0.00000 -0.00280 -0.00237 -0.62206 D31 -0.84782 -0.00161 0.00000 -0.12390 -0.12354 -0.97136 D32 1.31121 -0.00100 0.00000 -0.12041 -0.12017 1.19104 D33 -2.94810 -0.00041 0.00000 -0.11533 -0.11458 -3.06268 D34 0.88473 -0.00143 0.00000 -0.09769 -0.09776 0.78696 D35 3.04375 -0.00082 0.00000 -0.09420 -0.09439 2.94936 D36 -1.21555 -0.00023 0.00000 -0.08912 -0.08881 -1.30436 D37 -2.67534 -0.00117 0.00000 -0.11173 -0.11194 -2.78727 D38 -0.51631 -0.00056 0.00000 -0.10824 -0.10857 -0.62488 D39 1.50757 0.00003 0.00000 -0.10316 -0.10298 1.40459 D40 1.22745 0.00009 0.00000 0.00170 0.00209 1.22954 D41 -1.01138 -0.00014 0.00000 0.00139 0.00157 -1.00981 D42 -3.12144 -0.00038 0.00000 -0.00184 -0.00186 -3.12331 D43 -2.94984 -0.00003 0.00000 0.00350 0.00391 -2.94592 D44 1.09451 -0.00025 0.00000 0.00319 0.00339 1.09791 D45 -1.01555 -0.00050 0.00000 -0.00004 -0.00004 -1.01559 D46 -0.89634 0.00034 0.00000 0.00414 0.00507 -0.89126 D47 -3.13517 0.00012 0.00000 0.00383 0.00455 -3.13062 D48 1.03795 -0.00012 0.00000 0.00061 0.00112 1.03907 D49 -1.18222 -0.00047 0.00000 -0.00485 -0.00496 -1.18718 D50 1.77281 0.00025 0.00000 0.01205 0.01209 1.78490 D51 -2.95157 -0.00081 0.00000 0.01530 0.01508 -2.93649 D52 0.00346 -0.00010 0.00000 0.03219 0.03212 0.03559 D53 0.56994 -0.00043 0.00000 -0.00613 -0.00652 0.56342 D54 -2.75822 0.00028 0.00000 0.01076 0.01053 -2.74769 D55 -2.72234 -0.00091 0.00000 -0.10471 -0.10478 -2.82711 D56 -0.67882 -0.00165 0.00000 -0.11241 -0.11276 -0.79158 D57 1.42539 -0.00125 0.00000 -0.09761 -0.09748 1.32790 D58 1.87804 -0.00090 0.00000 -0.09914 -0.09917 1.77886 D59 -2.36163 -0.00164 0.00000 -0.10684 -0.10716 -2.46879 D60 -0.25743 -0.00123 0.00000 -0.09204 -0.09188 -0.34931 D61 -0.89979 -0.00045 0.00000 -0.11991 -0.11996 -1.01975 D62 1.14373 -0.00119 0.00000 -0.12760 -0.12794 1.01578 D63 -3.03526 -0.00079 0.00000 -0.11280 -0.11266 3.13526 D64 0.06179 -0.00067 0.00000 -0.02228 -0.02229 0.03951 D65 -3.11312 0.00053 0.00000 0.01633 0.01608 -3.09704 D66 -1.84334 -0.00062 0.00000 -0.01478 -0.01438 -1.85772 D67 1.26493 0.00059 0.00000 0.02384 0.02399 1.28892 D68 2.69671 -0.00029 0.00000 0.02260 0.02319 2.71990 D69 -0.47820 0.00091 0.00000 0.06122 0.06156 -0.41665 D70 -0.11545 0.00091 0.00000 0.05071 0.05070 -0.06475 D71 -3.07097 0.00034 0.00000 0.03437 0.03417 -3.03680 D72 2.86130 0.00102 0.00000 0.04610 0.04628 2.90758 D73 -0.09422 0.00045 0.00000 0.02977 0.02975 -0.06447 D74 1.70786 -0.00070 0.00000 0.01554 0.01611 1.72397 D75 -2.50524 -0.00120 0.00000 0.00206 0.00329 -2.50195 D76 -0.44311 -0.00133 0.00000 -0.00734 -0.00473 -0.44784 D77 -0.42444 0.00113 0.00000 0.13044 0.13099 -0.29345 D78 -2.59409 0.00094 0.00000 0.13260 0.13276 -2.46132 D79 1.64794 0.00069 0.00000 0.13029 0.12988 1.77782 D80 -2.55271 0.00053 0.00000 0.13727 0.13834 -2.41438 D81 1.56082 0.00033 0.00000 0.13944 0.14011 1.70093 D82 -0.48034 0.00009 0.00000 0.13712 0.13723 -0.34311 D83 1.70456 0.00056 0.00000 0.14007 0.14116 1.84572 D84 -0.46508 0.00037 0.00000 0.14223 0.14293 -0.32215 D85 -2.50624 0.00012 0.00000 0.13992 0.14005 -2.36620 D86 -1.48251 -0.00008 0.00000 0.04163 0.04156 -1.44094 D87 -0.03832 -0.00066 0.00000 -0.00705 -0.00707 -0.04539 D88 3.09232 -0.00032 0.00000 0.01416 0.01446 3.10677 D89 1.89780 0.00083 0.00000 0.05716 0.05507 1.95287 D90 -1.22909 0.00036 0.00000 0.02857 0.02630 -1.20278 D91 -0.01285 0.00065 0.00000 0.01731 0.01732 0.00447 D92 -3.12804 -0.00030 0.00000 -0.01338 -0.01307 -3.14111 Item Value Threshold Converged? Maximum Force 0.012595 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.287213 0.001800 NO RMS Displacement 0.052244 0.001200 NO Predicted change in Energy=-3.986862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361183 -0.612904 0.744065 2 6 0 0.679015 0.070808 2.510557 3 6 0 1.184018 1.820747 0.501891 4 6 0 0.088316 0.144959 -0.363553 5 1 0 -0.018266 -1.613982 1.018844 6 1 0 0.916981 -0.116741 -1.025007 7 6 0 1.939469 0.036746 1.913723 8 1 0 2.637583 -0.790481 2.108235 9 6 0 2.208826 0.970851 0.903329 10 1 0 3.149148 0.922816 0.334688 11 1 0 1.292978 2.429860 -0.410579 12 1 0 0.358070 -0.733714 3.190611 13 6 0 0.145623 2.282752 1.469152 14 1 0 0.387560 3.335010 1.782777 15 1 0 -0.861101 2.317570 0.971260 16 6 0 0.035455 1.397839 2.704326 17 1 0 -1.039945 1.279984 3.003375 18 1 0 0.561703 1.899215 3.564926 19 6 0 -1.780522 -0.247039 0.952581 20 6 0 -1.077221 0.902724 -0.886149 21 8 0 -2.190695 0.636526 -0.064569 22 8 0 -2.629980 -0.541597 1.768089 23 8 0 -1.263840 1.660297 -1.826083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161010 0.000000 3 C 2.892914 2.711467 0.000000 4 C 1.415353 2.935120 2.181243 0.000000 5 H 1.093276 2.355827 3.675607 2.239699 0.000000 6 H 2.238191 3.548523 2.481247 1.092105 2.700694 7 C 2.661418 1.395032 2.397214 2.936744 2.712644 8 H 3.299255 2.177078 3.392890 3.671994 2.986379 9 C 3.023011 2.394490 1.390578 2.604545 3.413890 10 H 3.853369 3.400276 2.167020 3.234393 4.115328 11 H 3.650735 3.804617 1.102494 2.583446 4.485005 12 H 2.552940 1.101242 3.799562 3.671091 2.373409 13 C 3.027776 2.502345 1.492417 2.816426 3.926089 14 H 4.150369 3.357026 2.137290 3.856515 5.024023 15 H 2.981479 3.128791 2.156305 2.720911 4.021161 16 C 2.836024 1.487525 2.519676 3.314270 3.451782 17 H 3.024604 2.158658 3.390554 3.727930 3.654755 18 H 3.888408 2.113890 3.126599 4.328332 4.377380 19 C 1.480493 2.928760 3.642438 2.319143 2.231249 20 C 2.338256 3.913318 2.807601 1.485191 3.329294 21 O 2.358407 3.896992 3.621042 2.350515 3.310290 22 O 2.490211 3.446121 4.661599 3.521987 2.921032 23 O 3.547942 5.010748 3.381895 2.502712 4.512866 6 7 8 9 10 6 H 0.000000 7 C 3.115314 0.000000 8 H 3.637527 1.099773 0.000000 9 C 2.563241 1.402142 2.176676 0.000000 10 H 2.812832 2.177566 2.518442 1.099939 0.000000 11 H 2.646521 3.398136 4.303833 2.166527 2.504391 12 H 4.297030 2.173677 2.524071 3.400367 4.323251 13 C 3.545898 2.908620 4.007874 2.509591 3.486775 14 H 4.480906 3.647481 4.710435 3.111219 3.942336 15 H 3.615595 3.732772 4.815961 3.353017 4.293328 16 C 4.120554 2.470405 3.451831 2.854725 3.941563 17 H 4.691296 3.407329 4.314199 3.880757 4.979755 18 H 5.025713 2.844908 3.696714 3.264809 4.252372 19 C 3.347290 3.852617 4.598968 4.171400 5.104116 20 C 2.243977 4.205904 5.062909 3.742323 4.399210 21 O 3.338788 4.618619 5.483584 4.517122 5.362397 22 O 4.534625 4.608206 5.284398 5.142894 6.131678 23 O 2.924989 5.184906 6.058569 4.470395 4.968629 11 12 13 14 15 11 H 0.000000 12 H 4.883730 0.000000 13 C 2.207137 3.479601 0.000000 14 H 2.539663 4.305506 1.124340 0.000000 15 H 2.561668 3.965127 1.123656 1.803579 0.000000 16 C 3.514124 2.209994 1.523438 2.173905 2.157136 17 H 4.291832 2.458554 2.182878 2.784019 2.288681 18 H 4.076885 2.667189 2.170827 2.295188 2.987724 19 C 4.297719 3.133561 3.221292 4.268592 2.724500 20 C 2.859397 4.621468 2.991199 3.896763 2.344881 21 O 3.933414 4.355452 3.243570 4.164362 2.380478 22 O 5.381984 3.314955 3.971182 4.912621 3.455243 23 O 3.022117 5.790431 3.637665 4.307627 2.901609 16 17 18 19 20 16 C 0.000000 17 H 1.122410 0.000000 18 H 1.126476 1.806672 0.000000 19 C 3.011977 2.661956 4.113000 0.000000 20 C 3.791398 3.907955 4.846766 2.279806 0.000000 21 O 3.633473 3.339243 4.726872 1.408376 1.409141 22 O 3.426732 2.715198 4.401480 1.213836 3.397367 23 O 4.720345 4.849580 5.696724 3.409672 1.221563 21 22 23 21 O 0.000000 22 O 2.222517 0.000000 23 O 2.238325 4.430885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225570 0.629059 -1.110786 2 6 0 -1.636091 1.184144 -0.164180 3 6 0 -1.125156 -1.410956 0.432855 4 6 0 0.377191 -0.774883 -1.014966 5 1 0 -0.139264 1.177489 -1.983353 6 1 0 0.044046 -1.507158 -1.753534 7 6 0 -2.384731 0.202883 -0.814395 8 1 0 -3.019909 0.451903 -1.676971 9 6 0 -2.144485 -1.135417 -0.471995 10 1 0 -2.636188 -1.949942 -1.023939 11 1 0 -0.778065 -2.447006 0.579894 12 1 0 -1.667257 2.231142 -0.504122 13 6 0 -0.790267 -0.453878 1.527916 14 1 0 -1.234780 -0.834410 2.487991 15 1 0 0.322124 -0.412563 1.681151 16 6 0 -1.287437 0.961895 1.264727 17 1 0 -0.527311 1.711499 1.611294 18 1 0 -2.222736 1.141760 1.866234 19 6 0 1.290466 1.222818 -0.270961 20 6 0 1.586095 -1.036387 -0.192798 21 8 0 2.112763 0.198153 0.236398 22 8 0 1.598968 2.352335 0.049063 23 8 0 2.187320 -2.037787 0.164896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340307 0.8680289 0.6669831 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1788789200 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.005063 -0.003685 0.009349 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473342390603E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008271462 -0.000470735 -0.006020354 2 6 0.001602624 -0.000092527 0.001482995 3 6 -0.003897473 0.002009123 -0.000872391 4 6 0.001222314 -0.003138922 0.002199173 5 1 0.000975730 -0.000418812 -0.000567293 6 1 0.000253178 0.000196867 0.000213553 7 6 0.001191958 0.001896040 -0.004485762 8 1 -0.000066755 0.000890912 0.000146361 9 6 0.001708335 -0.004644974 0.004959887 10 1 -0.000208525 -0.000703491 0.000134667 11 1 -0.000263188 0.000146835 -0.000041608 12 1 -0.000156577 -0.000236985 0.000102948 13 6 0.000022598 -0.001559611 0.001865160 14 1 0.000868562 -0.000508529 -0.000251157 15 1 0.000152108 0.003514032 -0.001082872 16 6 -0.000225654 0.002202525 -0.001158751 17 1 -0.000251952 -0.000467102 -0.001120586 18 1 -0.000796694 -0.000008791 0.000449472 19 6 0.003003111 0.002389876 -0.005258107 20 6 -0.000804238 0.001144155 -0.001358148 21 8 -0.001797101 0.003844500 -0.002838256 22 8 -0.011052812 -0.004157645 0.011061699 23 8 0.000248989 -0.001826742 0.002439370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011061699 RMS 0.002938443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013286894 RMS 0.001512004 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06504 0.00064 0.00884 0.01082 0.01456 Eigenvalues --- 0.01625 0.01910 0.02079 0.02349 0.02619 Eigenvalues --- 0.02793 0.03178 0.03392 0.03445 0.03746 Eigenvalues --- 0.04672 0.04948 0.05020 0.05864 0.06209 Eigenvalues --- 0.06698 0.07102 0.07167 0.07446 0.07847 Eigenvalues --- 0.08066 0.09765 0.10285 0.10858 0.11039 Eigenvalues --- 0.11486 0.12355 0.13616 0.15271 0.15679 Eigenvalues --- 0.16031 0.17149 0.20223 0.21540 0.24051 Eigenvalues --- 0.25005 0.26632 0.29159 0.31402 0.32714 Eigenvalues --- 0.33861 0.34196 0.34298 0.34344 0.34353 Eigenvalues --- 0.34515 0.35252 0.35755 0.35817 0.36096 Eigenvalues --- 0.38081 0.39788 0.40554 0.50316 0.68933 Eigenvalues --- 0.72471 0.87981 1.101381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D36 1 0.52644 0.50447 0.17784 -0.16839 -0.15298 D23 D30 R2 D60 D29 1 -0.14627 0.14576 -0.14253 0.13047 0.13019 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.13563 0.52644 0.00060 -0.06504 2 R2 -0.03273 -0.14253 0.00318 0.00064 3 R3 0.00778 -0.00746 -0.00020 0.00884 4 R4 -0.00908 0.00669 -0.00006 0.01082 5 R5 0.05068 -0.10340 0.00058 0.01456 6 R6 0.00670 -0.00164 -0.00036 0.01625 7 R7 -0.00358 -0.00539 -0.00007 0.01910 8 R8 -0.10789 0.50447 0.00008 0.02079 9 R9 0.02192 -0.10480 0.00008 0.02349 10 R10 0.00662 -0.00034 -0.00037 0.02619 11 R11 0.01749 -0.01599 -0.00044 0.02793 12 R12 0.00786 -0.00955 0.00051 0.03178 13 R13 -0.00111 0.00180 0.00005 0.03392 14 R14 0.00218 0.00027 -0.00025 0.03445 15 R15 -0.03291 0.10083 0.00062 0.03746 16 R16 0.00217 0.00281 0.00001 0.04672 17 R17 0.00529 0.00091 -0.00020 0.04948 18 R18 0.01027 0.01040 -0.00007 0.05020 19 R19 -0.00801 0.02015 -0.00046 0.05864 20 R20 0.50239 0.08716 0.00095 0.06209 21 R21 0.00543 0.00384 0.00017 0.06698 22 R22 0.00541 -0.01230 -0.00007 0.07102 23 R23 -0.00890 -0.00313 0.00115 0.07167 24 R24 -0.01086 0.00689 -0.00005 0.07446 25 R25 -0.01102 -0.01233 0.00129 0.07847 26 R26 -0.00453 -0.00608 0.00088 0.08066 27 A1 -0.05757 0.00788 -0.00084 0.09765 28 A2 0.06187 -0.08764 -0.00003 0.10285 29 A3 0.04260 -0.06220 0.00059 0.10858 30 A4 -0.00572 0.04354 -0.00076 0.11039 31 A5 0.02462 0.01969 -0.00143 0.11486 32 A6 -0.04900 0.01767 0.00101 0.12355 33 A7 0.02855 -0.09902 -0.00003 0.13616 34 A8 -0.01661 -0.02707 0.00024 0.15271 35 A9 -0.01302 -0.02109 -0.00018 0.15679 36 A10 0.02780 0.00738 0.00053 0.16031 37 A11 -0.06405 0.05077 -0.00045 0.17149 38 A12 0.03634 0.00704 -0.00004 0.20223 39 A13 -0.00356 -0.04808 0.00091 0.21540 40 A14 0.07691 -0.04373 0.00704 0.24051 41 A15 0.00617 -0.04012 -0.00076 0.25005 42 A16 -0.00666 0.01812 0.00143 0.26632 43 A17 -0.01707 0.02579 0.00096 0.29159 44 A18 -0.00346 0.00207 0.00045 0.31402 45 A19 0.09983 -0.02775 -0.00061 0.32714 46 A20 -0.01514 0.03962 -0.00121 0.33861 47 A21 -0.01394 0.01610 0.00028 0.34196 48 A22 -0.00738 -0.06559 -0.00038 0.34298 49 A23 0.00997 -0.05036 -0.00049 0.34344 50 A24 -0.02126 0.01623 -0.00023 0.34353 51 A25 -0.03336 0.01578 0.00116 0.34515 52 A26 0.03109 0.01737 -0.00055 0.35252 53 A27 0.00723 -0.03034 -0.00224 0.35755 54 A28 -0.00366 0.01307 -0.00041 0.35817 55 A29 -0.00446 0.02359 0.00543 0.36096 56 A30 0.00900 -0.03516 0.00075 0.38081 57 A31 0.00789 -0.00585 0.00443 0.39788 58 A32 0.01584 -0.00248 0.00151 0.40554 59 A33 -0.03659 0.02182 -0.00271 0.50316 60 A34 -0.01294 -0.00043 -0.00188 0.68933 61 A35 0.01762 -0.02809 0.01502 0.72471 62 A36 0.00945 0.01352 -0.00269 0.87981 63 A37 -0.08005 0.02677 -0.00226 1.10138 64 A38 0.07504 0.00083 0.000001000.00000 65 A39 0.04582 -0.00617 0.000001000.00000 66 A40 0.03607 -0.01168 0.000001000.00000 67 A41 0.04683 0.00417 0.000001000.00000 68 A42 0.06852 0.03715 0.000001000.00000 69 A43 -0.29168 -0.02518 0.000001000.00000 70 A44 -0.02001 -0.01022 0.000001000.00000 71 A45 0.02982 0.01497 0.000001000.00000 72 A46 -0.01000 -0.00497 0.000001000.00000 73 A47 0.00112 -0.00221 0.000001000.00000 74 A48 0.00841 -0.00229 0.000001000.00000 75 A49 -0.00954 0.00442 0.000001000.00000 76 A50 0.00709 -0.02230 0.000001000.00000 77 A51 -0.01111 0.01253 0.000001000.00000 78 D1 0.02745 -0.02443 0.000001000.00000 79 D2 -0.00401 -0.00682 0.000001000.00000 80 D3 -0.03407 -0.00117 0.000001000.00000 81 D4 0.03452 -0.00888 0.000001000.00000 82 D5 0.00306 0.00873 0.000001000.00000 83 D6 -0.02701 0.01438 0.000001000.00000 84 D7 0.00439 -0.02022 0.000001000.00000 85 D8 -0.02706 -0.00261 0.000001000.00000 86 D9 -0.05713 0.00304 0.000001000.00000 87 D10 -0.00735 0.02762 0.000001000.00000 88 D11 0.05753 -0.06318 0.000001000.00000 89 D12 -0.05230 0.08844 0.000001000.00000 90 D13 -0.04085 0.11703 0.000001000.00000 91 D14 0.02403 0.02623 0.000001000.00000 92 D15 -0.08580 0.17784 0.000001000.00000 93 D16 0.02711 -0.03072 0.000001000.00000 94 D17 0.09199 -0.12152 0.000001000.00000 95 D18 -0.01784 0.03010 0.000001000.00000 96 D19 -0.02332 -0.01086 0.000001000.00000 97 D20 -0.04270 -0.03298 0.000001000.00000 98 D21 0.01154 -0.00021 0.000001000.00000 99 D22 -0.00784 -0.02233 0.000001000.00000 100 D23 0.05970 -0.14627 0.000001000.00000 101 D24 0.04032 -0.16839 0.000001000.00000 102 D25 -0.02360 0.06067 0.000001000.00000 103 D26 0.01007 0.07625 0.000001000.00000 104 D27 -0.01987 -0.03124 0.000001000.00000 105 D28 0.01380 -0.01567 0.000001000.00000 106 D29 -0.01102 0.13019 0.000001000.00000 107 D30 0.02266 0.14576 0.000001000.00000 108 D31 -0.05963 -0.00113 0.000001000.00000 109 D32 0.09129 0.00028 0.000001000.00000 110 D33 -0.21202 -0.03982 0.000001000.00000 111 D34 -0.05218 -0.11430 0.000001000.00000 112 D35 0.09874 -0.11288 0.000001000.00000 113 D36 -0.20458 -0.15298 0.000001000.00000 114 D37 -0.04448 0.03983 0.000001000.00000 115 D38 0.10644 0.04125 0.000001000.00000 116 D39 -0.19688 0.00115 0.000001000.00000 117 D40 -0.00725 0.00370 0.000001000.00000 118 D41 -0.01504 -0.00646 0.000001000.00000 119 D42 0.00669 -0.00341 0.000001000.00000 120 D43 -0.00656 0.00883 0.000001000.00000 121 D44 -0.01435 -0.00133 0.000001000.00000 122 D45 0.00739 0.00172 0.000001000.00000 123 D46 0.01008 -0.00944 0.000001000.00000 124 D47 0.00229 -0.01960 0.000001000.00000 125 D48 0.02402 -0.01655 0.000001000.00000 126 D49 0.08219 -0.03154 0.000001000.00000 127 D50 0.08894 -0.02513 0.000001000.00000 128 D51 -0.00441 0.04580 0.000001000.00000 129 D52 0.00235 0.05221 0.000001000.00000 130 D53 0.08511 -0.10487 0.000001000.00000 131 D54 0.09187 -0.09846 0.000001000.00000 132 D55 -0.12272 0.02856 0.000001000.00000 133 D56 -0.12480 0.02324 0.000001000.00000 134 D57 -0.12646 0.05407 0.000001000.00000 135 D58 -0.11870 0.10496 0.000001000.00000 136 D59 -0.12078 0.09963 0.000001000.00000 137 D60 -0.12245 0.13047 0.000001000.00000 138 D61 -0.03254 -0.04213 0.000001000.00000 139 D62 -0.03462 -0.04745 0.000001000.00000 140 D63 -0.03629 -0.01662 0.000001000.00000 141 D64 0.01787 -0.05018 0.000001000.00000 142 D65 0.02217 -0.03146 0.000001000.00000 143 D66 -0.09007 -0.00526 0.000001000.00000 144 D67 -0.08576 0.01346 0.000001000.00000 145 D68 -0.08267 0.09917 0.000001000.00000 146 D69 -0.07837 0.11789 0.000001000.00000 147 D70 -0.01202 -0.04501 0.000001000.00000 148 D71 -0.01742 -0.05734 0.000001000.00000 149 D72 0.01726 -0.02486 0.000001000.00000 150 D73 0.01186 -0.03720 0.000001000.00000 151 D74 -0.05664 0.03046 0.000001000.00000 152 D75 -0.04622 0.02191 0.000001000.00000 153 D76 -0.02761 -0.00427 0.000001000.00000 154 D77 0.07893 -0.02072 0.000001000.00000 155 D78 -0.07042 -0.01640 0.000001000.00000 156 D79 0.21563 -0.01026 0.000001000.00000 157 D80 0.08091 -0.00773 0.000001000.00000 158 D81 -0.06844 -0.00342 0.000001000.00000 159 D82 0.21761 0.00272 0.000001000.00000 160 D83 0.08161 0.00040 0.000001000.00000 161 D84 -0.06774 0.00472 0.000001000.00000 162 D85 0.21831 0.01085 0.000001000.00000 163 D86 0.12537 -0.07601 0.000001000.00000 164 D87 0.00068 -0.02973 0.000001000.00000 165 D88 0.01556 -0.01253 0.000001000.00000 166 D89 0.03617 0.00330 0.000001000.00000 167 D90 0.01586 -0.01987 0.000001000.00000 168 D91 -0.01084 0.05038 0.000001000.00000 169 D92 -0.01419 0.03557 0.000001000.00000 RFO step: Lambda0=5.560976252D-06 Lambda=-3.40108823D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.05472730 RMS(Int)= 0.00322051 Iteration 2 RMS(Cart)= 0.00300633 RMS(Int)= 0.00058941 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00058939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08372 0.00052 0.00000 -0.05807 -0.05841 4.02531 R2 2.67463 -0.00414 0.00000 -0.01784 -0.01772 2.65691 R3 2.06599 0.00055 0.00000 0.00407 0.00407 2.07006 R4 2.79773 0.00768 0.00000 0.04876 0.04823 2.84596 R5 2.63623 0.00031 0.00000 -0.00053 -0.00064 2.63559 R6 2.08105 0.00028 0.00000 0.00425 0.00425 2.08530 R7 2.81101 0.00159 0.00000 0.00235 0.00299 2.81400 R8 4.12195 -0.00058 0.00000 0.03583 0.03577 4.15773 R9 2.62781 0.00355 0.00000 0.00358 0.00345 2.63126 R10 2.08341 0.00009 0.00000 -0.00038 -0.00038 2.08303 R11 2.82026 0.00015 0.00000 -0.01142 -0.01111 2.80915 R12 2.06378 0.00002 0.00000 -0.00086 -0.00086 2.06291 R13 2.80660 0.00150 0.00000 0.00330 0.00326 2.80987 R14 2.07827 -0.00069 0.00000 -0.00231 -0.00231 2.07596 R15 2.64966 -0.00510 0.00000 -0.02134 -0.02161 2.62805 R16 2.07858 -0.00022 0.00000 -0.00107 -0.00107 2.07751 R17 2.12469 -0.00036 0.00000 0.00026 0.00026 2.12496 R18 2.12340 0.00153 0.00000 0.00095 0.00179 2.12519 R19 2.87888 -0.00208 0.00000 -0.00138 -0.00044 2.87844 R20 6.52946 0.00330 0.00000 0.23842 0.23796 6.76743 R21 2.12105 -0.00001 0.00000 0.00068 0.00068 2.12173 R22 2.12873 -0.00003 0.00000 0.00161 0.00161 2.13034 R23 2.66145 0.00320 0.00000 0.00582 0.00580 2.66725 R24 2.29382 0.01329 0.00000 0.02494 0.02515 2.31897 R25 2.66289 0.00001 0.00000 0.00332 0.00323 2.66612 R26 2.30842 -0.00305 0.00000 -0.00438 -0.00438 2.30404 A1 1.89381 0.00059 0.00000 -0.00619 -0.00689 1.88692 A2 1.50402 0.00012 0.00000 0.03213 0.03277 1.53679 A3 1.84227 -0.00155 0.00000 -0.02030 -0.02062 1.82165 A4 2.19861 -0.00040 0.00000 -0.00626 -0.00595 2.19266 A5 1.85705 0.00000 0.00000 -0.00043 -0.00039 1.85667 A6 2.08471 0.00084 0.00000 0.00160 0.00132 2.08603 A7 1.64834 -0.00034 0.00000 0.03602 0.03685 1.68519 A8 1.70457 0.00030 0.00000 0.01437 0.01410 1.71867 A9 1.75227 -0.00020 0.00000 -0.03855 -0.03951 1.71276 A10 2.10561 -0.00008 0.00000 -0.00932 -0.00992 2.09569 A11 2.05829 0.00041 0.00000 0.01470 0.01427 2.07256 A12 2.03220 -0.00022 0.00000 -0.01107 -0.01001 2.02219 A13 1.58598 -0.00034 0.00000 -0.00182 -0.00148 1.58450 A14 1.71704 -0.00022 0.00000 -0.00724 -0.00717 1.70987 A15 1.71679 0.00070 0.00000 0.00179 0.00139 1.71818 A16 2.09875 0.00031 0.00000 0.00429 0.00430 2.10305 A17 2.11165 -0.00011 0.00000 0.00121 0.00073 2.11238 A18 2.01988 -0.00024 0.00000 -0.00292 -0.00250 2.01738 A19 1.83425 -0.00029 0.00000 0.00910 0.00901 1.84325 A20 2.19771 -0.00036 0.00000 0.00379 0.00387 2.20158 A21 1.87479 0.00058 0.00000 0.00146 0.00131 1.87610 A22 1.61406 0.00087 0.00000 -0.00974 -0.00935 1.60471 A23 1.71312 -0.00128 0.00000 -0.03107 -0.03153 1.68159 A24 2.09973 0.00003 0.00000 0.00988 0.00952 2.10925 A25 2.11325 0.00020 0.00000 0.00067 0.00092 2.11417 A26 2.05511 0.00008 0.00000 0.00422 0.00370 2.05881 A27 2.10204 -0.00025 0.00000 -0.00363 -0.00340 2.09864 A28 2.06420 0.00012 0.00000 -0.00064 -0.00115 2.06305 A29 2.10304 0.00047 0.00000 0.00557 0.00581 2.10885 A30 2.10327 -0.00062 0.00000 -0.00509 -0.00481 2.09847 A31 1.89736 -0.00054 0.00000 -0.01822 -0.01774 1.87962 A32 1.92387 0.00101 0.00000 -0.00477 -0.00448 1.91939 A33 1.97793 -0.00037 0.00000 0.00214 -0.00022 1.97771 A34 1.86230 -0.00035 0.00000 0.00377 0.00297 1.86526 A35 1.91031 0.00056 0.00000 -0.00108 -0.00059 1.90972 A36 1.88858 -0.00031 0.00000 0.01842 0.02003 1.90861 A37 1.90799 0.00069 0.00000 -0.11208 -0.11046 1.79753 A38 1.96199 -0.00013 0.00000 0.01256 0.00979 1.97178 A39 1.93430 0.00055 0.00000 -0.01038 -0.00950 1.92480 A40 1.86969 -0.00046 0.00000 0.00527 0.00610 1.87580 A41 1.92442 -0.00060 0.00000 -0.00521 -0.00403 1.92039 A42 1.90403 0.00060 0.00000 -0.00814 -0.00774 1.89629 A43 1.86584 0.00006 0.00000 0.00589 0.00547 1.87131 A44 1.90978 -0.00115 0.00000 -0.00742 -0.00737 1.90241 A45 2.35401 0.00079 0.00000 0.00551 0.00553 2.35954 A46 2.01933 0.00037 0.00000 0.00205 0.00190 2.02123 A47 1.89502 0.00212 0.00000 0.01215 0.01215 1.90717 A48 2.35612 -0.00078 0.00000 -0.00289 -0.00290 2.35322 A49 2.03203 -0.00133 0.00000 -0.00929 -0.00930 2.02273 A50 1.88542 -0.00158 0.00000 -0.00522 -0.00520 1.88022 A51 0.77560 -0.00054 0.00000 0.00212 0.00267 0.77827 D1 -0.83683 -0.00015 0.00000 0.01052 0.01024 -0.82659 D2 -2.96185 -0.00005 0.00000 0.01012 0.00928 -2.95257 D3 1.24827 0.00015 0.00000 0.02746 0.02587 1.27414 D4 1.37548 -0.00044 0.00000 0.01461 0.01491 1.39039 D5 -0.74954 -0.00034 0.00000 0.01422 0.01395 -0.73559 D6 -2.82261 -0.00014 0.00000 0.03156 0.03054 -2.79207 D7 -2.82160 0.00034 0.00000 0.02370 0.02348 -2.79813 D8 1.33656 0.00044 0.00000 0.02331 0.02252 1.35908 D9 -0.73650 0.00064 0.00000 0.04064 0.03911 -0.69740 D10 -0.22806 -0.00024 0.00000 0.00142 0.00131 -0.22675 D11 1.59614 0.00049 0.00000 -0.00222 -0.00184 1.59430 D12 -2.03977 0.00108 0.00000 0.03174 0.03225 -2.00751 D13 -1.95549 -0.00069 0.00000 -0.03315 -0.03364 -1.98913 D14 -0.13129 0.00005 0.00000 -0.03678 -0.03679 -0.16808 D15 2.51599 0.00064 0.00000 -0.00283 -0.00270 2.51329 D16 1.74695 -0.00176 0.00000 -0.02503 -0.02566 1.72129 D17 -2.71204 -0.00102 0.00000 -0.02867 -0.02881 -2.74085 D18 -0.06476 -0.00044 0.00000 0.00528 0.00528 -0.05947 D19 2.07999 0.00029 0.00000 -0.02421 -0.02495 2.05504 D20 -1.07504 0.00097 0.00000 -0.01066 -0.01159 -1.08663 D21 0.06980 0.00033 0.00000 -0.00774 -0.00780 0.06199 D22 -3.08524 0.00101 0.00000 0.00581 0.00555 -3.07968 D23 -2.55473 -0.00021 0.00000 0.00270 0.00234 -2.55239 D24 0.57342 0.00048 0.00000 0.01626 0.01570 0.58912 D25 -1.77381 -0.00038 0.00000 -0.02776 -0.02785 -1.80166 D26 1.19738 -0.00025 0.00000 -0.01980 -0.01986 1.17752 D27 -0.00010 -0.00026 0.00000 0.00967 0.00945 0.00935 D28 2.97108 -0.00013 0.00000 0.01764 0.01745 2.98853 D29 2.68994 -0.00004 0.00000 -0.00692 -0.00664 2.68330 D30 -0.62206 0.00009 0.00000 0.00104 0.00135 -0.62071 D31 -0.97136 0.00049 0.00000 -0.11215 -0.11250 -1.08386 D32 1.19104 0.00002 0.00000 -0.11754 -0.11778 1.07326 D33 -3.06268 0.00012 0.00000 -0.11298 -0.11282 3.10769 D34 0.78696 0.00009 0.00000 -0.08801 -0.08853 0.69843 D35 2.94936 -0.00038 0.00000 -0.09340 -0.09381 2.85555 D36 -1.30436 -0.00027 0.00000 -0.08884 -0.08885 -1.39321 D37 -2.78727 0.00033 0.00000 -0.10382 -0.10428 -2.89156 D38 -0.62488 -0.00015 0.00000 -0.10921 -0.10956 -0.73444 D39 1.40459 -0.00004 0.00000 -0.10464 -0.10460 1.29999 D40 1.22954 -0.00027 0.00000 -0.00562 -0.00543 1.22411 D41 -1.00981 -0.00014 0.00000 -0.00844 -0.00842 -1.01823 D42 -3.12331 -0.00016 0.00000 -0.01237 -0.01262 -3.13593 D43 -2.94592 -0.00005 0.00000 -0.00235 -0.00206 -2.94798 D44 1.09791 0.00009 0.00000 -0.00517 -0.00504 1.09286 D45 -1.01559 0.00007 0.00000 -0.00910 -0.00925 -1.02484 D46 -0.89126 -0.00018 0.00000 -0.00671 -0.00606 -0.89732 D47 -3.13062 -0.00005 0.00000 -0.00953 -0.00904 -3.13966 D48 1.03907 -0.00007 0.00000 -0.01346 -0.01325 1.02583 D49 -1.18718 -0.00025 0.00000 0.00380 0.00380 -1.18338 D50 1.78490 -0.00052 0.00000 0.00224 0.00236 1.78726 D51 -2.93649 0.00018 0.00000 0.01278 0.01253 -2.92395 D52 0.03559 -0.00009 0.00000 0.01123 0.01109 0.04668 D53 0.56342 0.00036 0.00000 0.00494 0.00461 0.56803 D54 -2.74769 0.00009 0.00000 0.00338 0.00317 -2.74452 D55 -2.82711 0.00009 0.00000 -0.10327 -0.10340 -2.93051 D56 -0.79158 -0.00007 0.00000 -0.11201 -0.11244 -0.90402 D57 1.32790 0.00001 0.00000 -0.09021 -0.08996 1.23795 D58 1.77886 0.00008 0.00000 -0.10248 -0.10266 1.67620 D59 -2.46879 -0.00008 0.00000 -0.11122 -0.11170 -2.58049 D60 -0.34931 0.00000 0.00000 -0.08942 -0.08922 -0.43852 D61 -1.01975 0.00014 0.00000 -0.11136 -0.11151 -1.13126 D62 1.01578 -0.00002 0.00000 -0.12010 -0.12055 0.89523 D63 3.13526 0.00006 0.00000 -0.09830 -0.09807 3.03720 D64 0.03951 0.00050 0.00000 -0.00056 -0.00054 0.03897 D65 -3.09704 -0.00027 0.00000 0.00753 0.00734 -3.08970 D66 -1.85772 0.00115 0.00000 0.00104 0.00128 -1.85645 D67 1.28892 0.00038 0.00000 0.00913 0.00916 1.29808 D68 2.71990 0.00090 0.00000 0.02925 0.02965 2.74955 D69 -0.41665 0.00013 0.00000 0.03733 0.03753 -0.37912 D70 -0.06475 -0.00009 0.00000 0.04162 0.04163 -0.02312 D71 -3.03680 0.00007 0.00000 0.04210 0.04200 -2.99480 D72 2.90758 0.00008 0.00000 0.04996 0.04999 2.95757 D73 -0.06447 0.00024 0.00000 0.05045 0.05035 -0.01412 D74 1.72397 0.00147 0.00000 0.03954 0.03944 1.76340 D75 -2.50195 0.00117 0.00000 0.01745 0.01767 -2.48428 D76 -0.44784 0.00148 0.00000 0.02760 0.02907 -0.41877 D77 -0.29345 0.00044 0.00000 0.12284 0.12275 -0.17070 D78 -2.46132 0.00027 0.00000 0.13114 0.13107 -2.33025 D79 1.77782 0.00018 0.00000 0.13183 0.13130 1.90912 D80 -2.41438 0.00098 0.00000 0.14555 0.14598 -2.26840 D81 1.70093 0.00081 0.00000 0.15385 0.15431 1.85524 D82 -0.34311 0.00072 0.00000 0.15454 0.15454 -0.18857 D83 1.84572 0.00126 0.00000 0.13146 0.13150 1.97722 D84 -0.32215 0.00109 0.00000 0.13977 0.13982 -0.18233 D85 -2.36620 0.00100 0.00000 0.14045 0.14005 -2.22614 D86 -1.44094 0.00005 0.00000 0.01506 0.01578 -1.42516 D87 -0.04539 0.00002 0.00000 0.00760 0.00763 -0.03776 D88 3.10677 -0.00052 0.00000 -0.00311 -0.00288 3.10390 D89 1.95287 -0.00007 0.00000 0.03235 0.03040 1.98327 D90 -1.20278 0.00064 0.00000 0.04649 0.04438 -1.15841 D91 0.00447 -0.00019 0.00000 -0.00367 -0.00380 0.00067 D92 -3.14111 0.00042 0.00000 -0.01005 -0.01000 3.13207 Item Value Threshold Converged? Maximum Force 0.013287 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.327057 0.001800 NO RMS Displacement 0.054853 0.001200 NO Predicted change in Energy=-2.488586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352366 -0.630762 0.756426 2 6 0 0.689852 0.063099 2.479697 3 6 0 1.193070 1.823588 0.491504 4 6 0 0.082868 0.120387 -0.349522 5 1 0 -0.021229 -1.643675 1.010040 6 1 0 0.907791 -0.135475 -1.017152 7 6 0 1.961933 0.061225 1.907881 8 1 0 2.685454 -0.733679 2.134719 9 6 0 2.222889 0.977734 0.894977 10 1 0 3.160798 0.920008 0.324350 11 1 0 1.286128 2.416783 -0.432893 12 1 0 0.397234 -0.737824 3.180121 13 6 0 0.167347 2.297093 1.457671 14 1 0 0.486647 3.310472 1.825858 15 1 0 -0.818369 2.435646 0.934321 16 6 0 -0.018865 1.362177 2.645697 17 1 0 -1.112580 1.188054 2.830304 18 1 0 0.399634 1.860945 3.565999 19 6 0 -1.784714 -0.235172 1.001321 20 6 0 -1.079114 0.907738 -0.840235 21 8 0 -2.189634 0.669955 -0.003151 22 8 0 -2.633594 -0.514860 1.842194 23 8 0 -1.269188 1.668789 -1.773634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130100 0.000000 3 C 2.912454 2.702862 0.000000 4 C 1.405978 2.894166 2.200174 0.000000 5 H 1.095429 2.361908 3.710164 2.229610 0.000000 6 H 2.231341 3.509258 2.489047 1.091648 2.692072 7 C 2.675944 1.394692 2.388137 2.937730 2.765092 8 H 3.337460 2.176303 3.386294 3.697884 3.069060 9 C 3.039473 2.387069 1.392403 2.619831 3.452693 10 H 3.864440 3.389010 2.171716 3.250716 4.143421 11 H 3.658780 3.791907 1.102293 2.593881 4.503172 12 H 2.539225 1.103493 3.797743 3.646058 2.388500 13 C 3.055189 2.511628 1.486537 2.830394 3.970590 14 H 4.169047 3.318770 2.119047 3.882262 5.046491 15 H 3.106712 3.208099 2.148625 2.796587 4.157165 16 C 2.766292 1.489107 2.514406 3.244030 3.422065 17 H 2.861291 2.153418 3.345133 3.560941 3.538799 18 H 3.829857 2.120502 3.175447 4.296649 4.358029 19 C 1.506017 2.897938 3.655900 2.332180 2.256953 20 C 2.333339 3.855465 2.788392 1.486917 3.324507 21 O 2.375789 3.850227 3.608079 2.363527 3.328877 22 O 2.529096 3.433037 4.683595 3.547721 2.964988 23 O 3.539731 4.950445 3.349258 2.500739 4.503183 6 7 8 9 10 6 H 0.000000 7 C 3.115402 0.000000 8 H 3.667728 1.098550 0.000000 9 C 2.573899 1.390706 2.163299 0.000000 10 H 2.826608 2.163875 2.497613 1.099372 0.000000 11 H 2.645472 3.388893 4.298391 2.170627 2.515579 12 H 4.270901 2.169183 2.515717 3.390876 4.305940 13 C 3.548295 2.902126 3.998104 2.506508 3.484469 14 H 4.487162 3.569427 4.613601 3.053317 3.888435 15 H 3.660401 3.783619 4.874665 3.372878 4.301510 16 C 4.064249 2.482017 3.459343 2.870240 3.961618 17 H 4.542747 3.401946 4.312999 3.862005 4.961190 18 H 5.024858 2.903296 3.742407 3.352414 4.360926 19 C 3.366565 3.866144 4.638481 4.188477 5.123555 20 C 2.251086 4.185296 5.071152 3.730829 4.396961 21 O 3.357225 4.610651 5.505194 4.513504 5.366274 22 O 4.567406 4.631960 5.331579 5.168219 6.159356 23 O 2.926922 5.155382 6.056920 4.449005 4.958527 11 12 13 14 15 11 H 0.000000 12 H 4.878068 0.000000 13 C 2.200052 3.497199 0.000000 14 H 2.557305 4.269745 1.124479 0.000000 15 H 2.509689 4.073355 1.124602 1.806440 0.000000 16 C 3.506126 2.206525 1.523203 2.173369 2.172637 17 H 4.232261 2.472027 2.179978 2.840968 2.288624 18 H 4.133518 2.627262 2.165463 2.266450 2.956272 19 C 4.303477 3.124217 3.229732 4.290750 2.841053 20 C 2.835052 4.588109 2.960464 3.915711 2.356171 21 O 3.913695 4.336698 3.215111 4.180919 2.424228 22 O 5.397664 3.320494 3.987506 4.936531 3.581167 23 O 2.981061 5.753993 3.591620 4.328328 2.850320 16 17 18 19 20 16 C 0.000000 17 H 1.122770 0.000000 18 H 1.127327 1.811304 0.000000 19 C 2.893739 2.412989 3.967702 0.000000 20 C 3.671834 3.681379 4.744492 2.279352 0.000000 21 O 3.493967 3.075213 4.567450 1.411446 1.410852 22 O 3.317483 2.487923 4.220951 1.227147 3.411102 23 O 4.603021 4.631617 5.597640 3.404586 1.219245 21 22 23 21 O 0.000000 22 O 2.237450 0.000000 23 O 2.231479 4.438934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225758 0.627922 -1.135966 2 6 0 -1.568266 1.227146 -0.156304 3 6 0 -1.176279 -1.379605 0.440903 4 6 0 0.325318 -0.771758 -1.047886 5 1 0 -0.110391 1.189757 -2.014209 6 1 0 -0.052113 -1.491212 -1.777013 7 6 0 -2.400876 0.283702 -0.757835 8 1 0 -3.082465 0.564818 -1.572219 9 6 0 -2.206633 -1.055683 -0.437865 10 1 0 -2.744245 -1.840172 -0.989380 11 1 0 -0.854394 -2.426656 0.563887 12 1 0 -1.592342 2.278678 -0.490068 13 6 0 -0.784321 -0.454528 1.536528 14 1 0 -1.316200 -0.785809 2.470235 15 1 0 0.318138 -0.544706 1.739459 16 6 0 -1.127085 1.001272 1.247897 17 1 0 -0.249642 1.658365 1.490661 18 1 0 -1.974279 1.312876 1.923199 19 6 0 1.326997 1.187084 -0.274167 20 6 0 1.517474 -1.083544 -0.215735 21 8 0 2.098696 0.120493 0.234798 22 8 0 1.681334 2.312071 0.064562 23 8 0 2.078146 -2.108563 0.132895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322151 0.8805270 0.6731294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9522372654 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.002756 -0.007830 0.020017 Ang= -2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481374769693E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.008824025 -0.002627217 0.005252040 2 6 -0.003203337 -0.000543274 0.004089918 3 6 -0.001174049 -0.001313687 -0.005318891 4 6 -0.001036313 0.005194943 -0.002715645 5 1 -0.000614714 0.000849183 -0.000066576 6 1 -0.000255926 0.000256432 -0.000425388 7 6 0.001063963 -0.004218797 0.002298420 8 1 0.000119929 -0.000749411 0.000674161 9 6 0.002106002 0.002909527 -0.003301322 10 1 0.000309162 0.000522364 -0.000553443 11 1 0.000539423 0.000156525 -0.000295668 12 1 -0.000261587 0.000321400 -0.000671590 13 6 -0.000293331 -0.000720966 0.002071511 14 1 -0.000305210 0.000437861 0.000341139 15 1 0.000329327 0.002515371 0.000581047 16 6 0.001051596 0.003180429 0.000513223 17 1 0.000046466 0.000856745 0.001261576 18 1 -0.001246063 -0.000967809 0.000093874 19 6 -0.003372072 -0.004554010 0.004948966 20 6 0.000370956 -0.002857181 0.000449047 21 8 0.003294688 -0.003100155 0.003922354 22 8 0.011357345 0.002225794 -0.010985678 23 8 -0.000002230 0.002225932 -0.002163076 ------------------------------------------------------------------- Cartesian Forces: Max 0.011357345 RMS 0.003074493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014357082 RMS 0.001777891 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06489 0.00050 0.00886 0.01082 0.01488 Eigenvalues --- 0.01658 0.01915 0.02074 0.02367 0.02712 Eigenvalues --- 0.02773 0.03183 0.03382 0.03467 0.03811 Eigenvalues --- 0.04647 0.05020 0.05117 0.05827 0.06228 Eigenvalues --- 0.06759 0.07070 0.07201 0.07372 0.07974 Eigenvalues --- 0.08110 0.09833 0.10309 0.10868 0.11085 Eigenvalues --- 0.11453 0.12363 0.13560 0.15298 0.15705 Eigenvalues --- 0.16049 0.17257 0.20331 0.21594 0.24394 Eigenvalues --- 0.25010 0.26635 0.29226 0.31478 0.32748 Eigenvalues --- 0.33844 0.34197 0.34299 0.34346 0.34354 Eigenvalues --- 0.34525 0.35254 0.35766 0.35817 0.36168 Eigenvalues --- 0.38356 0.39865 0.40552 0.50331 0.68923 Eigenvalues --- 0.72805 0.87996 1.096331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D36 1 0.52760 0.50367 0.17802 -0.16876 -0.15088 D23 D30 R2 D60 D29 1 -0.14707 0.14700 -0.14239 0.13142 0.13094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.14059 0.52760 -0.00052 -0.06489 2 R2 -0.02811 -0.14239 0.00152 0.00050 3 R3 0.00778 -0.00743 -0.00001 0.00886 4 R4 -0.01104 0.00704 -0.00014 0.01082 5 R5 0.05060 -0.10382 -0.00054 0.01488 6 R6 0.00650 -0.00169 -0.00116 0.01658 7 R7 -0.00354 -0.00600 0.00012 0.01915 8 R8 -0.11867 0.50367 0.00089 0.02074 9 R9 0.02398 -0.10441 0.00105 0.02367 10 R10 0.00661 -0.00037 -0.00183 0.02712 11 R11 0.02096 -0.01557 -0.00008 0.02773 12 R12 0.00811 -0.00949 0.00015 0.03183 13 R13 -0.00150 0.00236 0.00063 0.03382 14 R14 0.00200 0.00023 -0.00015 0.03467 15 R15 -0.02992 0.10016 -0.00060 0.03811 16 R16 0.00192 0.00277 -0.00062 0.04647 17 R17 0.00483 0.00086 -0.00012 0.05020 18 R18 0.01143 0.01054 -0.00124 0.05117 19 R19 -0.00787 0.02039 -0.00032 0.05827 20 R20 0.48158 0.08293 -0.00092 0.06228 21 R21 0.00499 0.00382 0.00121 0.06759 22 R22 0.00487 -0.01249 -0.00002 0.07070 23 R23 -0.00822 -0.00303 -0.00086 0.07201 24 R24 -0.01176 0.00731 0.00016 0.07372 25 R25 -0.01115 -0.01208 -0.00221 0.07974 26 R26 -0.00409 -0.00613 0.00092 0.08110 27 A1 -0.05393 0.00796 0.00006 0.09833 28 A2 0.06123 -0.08852 0.00078 0.10309 29 A3 0.04369 -0.06211 -0.00180 0.10868 30 A4 -0.00568 0.04412 -0.00017 0.11085 31 A5 0.02125 0.02022 -0.00089 0.11453 32 A6 -0.04809 0.01821 -0.00332 0.12363 33 A7 0.02716 -0.09843 -0.00292 0.13560 34 A8 -0.01404 -0.02755 -0.00170 0.15298 35 A9 -0.00749 -0.02031 0.00054 0.15705 36 A10 0.02598 0.00967 0.00210 0.16049 37 A11 -0.06600 0.04924 -0.00070 0.17257 38 A12 0.03682 0.00823 0.00025 0.20331 39 A13 -0.00156 -0.04715 -0.00048 0.21594 40 A14 0.07411 -0.04363 -0.01045 0.24394 41 A15 0.01013 -0.04076 0.00182 0.25010 42 A16 -0.00622 0.01651 -0.00031 0.26635 43 A17 -0.01858 0.02756 -0.00311 0.29226 44 A18 -0.00282 0.00070 -0.00045 0.31478 45 A19 0.09465 -0.02791 0.00154 0.32748 46 A20 -0.01549 0.03815 0.00143 0.33844 47 A21 -0.01182 0.01512 0.00058 0.34197 48 A22 -0.00294 -0.06540 -0.00011 0.34299 49 A23 0.01267 -0.04967 -0.00032 0.34346 50 A24 -0.02074 0.01361 0.00057 0.34354 51 A25 -0.03160 0.01588 -0.00100 0.34525 52 A26 0.02798 0.01706 -0.00173 0.35254 53 A27 0.00828 -0.03022 -0.00024 0.35766 54 A28 -0.00414 0.01438 0.00005 0.35817 55 A29 -0.00463 0.02302 -0.00154 0.36168 56 A30 0.00987 -0.03585 -0.00015 0.38356 57 A31 0.00955 -0.00524 -0.00583 0.39865 58 A32 0.01657 -0.00245 -0.00462 0.40552 59 A33 -0.04291 0.02387 0.00477 0.50331 60 A34 -0.01397 -0.00051 0.00561 0.68923 61 A35 0.01750 -0.02860 -0.01480 0.72805 62 A36 0.01461 0.01102 0.00290 0.87996 63 A37 -0.06945 0.02739 0.00305 1.09633 64 A38 0.07299 -0.00057 0.000001000.00000 65 A39 0.05042 -0.00516 0.000001000.00000 66 A40 0.04199 -0.01238 0.000001000.00000 67 A41 0.05268 0.00439 0.000001000.00000 68 A42 0.07175 0.03800 0.000001000.00000 69 A43 -0.31200 -0.02531 0.000001000.00000 70 A44 -0.01738 -0.01050 0.000001000.00000 71 A45 0.02777 0.01485 0.000001000.00000 72 A46 -0.01039 -0.00435 0.000001000.00000 73 A47 -0.00031 -0.00153 0.000001000.00000 74 A48 0.00831 -0.00271 0.000001000.00000 75 A49 -0.00803 0.00405 0.000001000.00000 76 A50 0.00732 -0.02214 0.000001000.00000 77 A51 -0.01015 0.01223 0.000001000.00000 78 D1 0.02273 -0.02532 0.000001000.00000 79 D2 -0.00769 -0.00480 0.000001000.00000 80 D3 -0.04075 -0.00178 0.000001000.00000 81 D4 0.02915 -0.01041 0.000001000.00000 82 D5 -0.00127 0.01011 0.000001000.00000 83 D6 -0.03433 0.01313 0.000001000.00000 84 D7 0.00090 -0.02271 0.000001000.00000 85 D8 -0.02952 -0.00220 0.000001000.00000 86 D9 -0.06258 0.00082 0.000001000.00000 87 D10 -0.00598 0.02825 0.000001000.00000 88 D11 0.06087 -0.06340 0.000001000.00000 89 D12 -0.05196 0.08852 0.000001000.00000 90 D13 -0.04120 0.11775 0.000001000.00000 91 D14 0.02565 0.02610 0.000001000.00000 92 D15 -0.08717 0.17802 0.000001000.00000 93 D16 0.02985 -0.02971 0.000001000.00000 94 D17 0.09670 -0.12136 0.000001000.00000 95 D18 -0.01613 0.03056 0.000001000.00000 96 D19 -0.02215 -0.01028 0.000001000.00000 97 D20 -0.04153 -0.03196 0.000001000.00000 98 D21 0.01044 -0.00039 0.000001000.00000 99 D22 -0.00894 -0.02207 0.000001000.00000 100 D23 0.06165 -0.14707 0.000001000.00000 101 D24 0.04227 -0.16876 0.000001000.00000 102 D25 -0.02607 0.06126 0.000001000.00000 103 D26 0.00735 0.07733 0.000001000.00000 104 D27 -0.01899 -0.03031 0.000001000.00000 105 D28 0.01444 -0.01425 0.000001000.00000 106 D29 -0.01718 0.13094 0.000001000.00000 107 D30 0.01624 0.14700 0.000001000.00000 108 D31 -0.05233 0.00200 0.000001000.00000 109 D32 0.10745 0.00342 0.000001000.00000 110 D33 -0.21393 -0.03662 0.000001000.00000 111 D34 -0.04238 -0.11226 0.000001000.00000 112 D35 0.11740 -0.11084 0.000001000.00000 113 D36 -0.20399 -0.15088 0.000001000.00000 114 D37 -0.04202 0.04213 0.000001000.00000 115 D38 0.11776 0.04355 0.000001000.00000 116 D39 -0.20362 0.00350 0.000001000.00000 117 D40 -0.00847 0.00433 0.000001000.00000 118 D41 -0.01586 -0.00404 0.000001000.00000 119 D42 0.00421 -0.00261 0.000001000.00000 120 D43 -0.00764 0.00864 0.000001000.00000 121 D44 -0.01503 0.00027 0.000001000.00000 122 D45 0.00504 0.00170 0.000001000.00000 123 D46 0.00962 -0.01070 0.000001000.00000 124 D47 0.00223 -0.01907 0.000001000.00000 125 D48 0.02230 -0.01764 0.000001000.00000 126 D49 0.07829 -0.03106 0.000001000.00000 127 D50 0.08658 -0.02443 0.000001000.00000 128 D51 -0.00649 0.04621 0.000001000.00000 129 D52 0.00181 0.05284 0.000001000.00000 130 D53 0.08692 -0.10444 0.000001000.00000 131 D54 0.09521 -0.09780 0.000001000.00000 132 D55 -0.11363 0.03151 0.000001000.00000 133 D56 -0.11606 0.02665 0.000001000.00000 134 D57 -0.11514 0.05606 0.000001000.00000 135 D58 -0.11411 0.10686 0.000001000.00000 136 D59 -0.11654 0.10200 0.000001000.00000 137 D60 -0.11562 0.13142 0.000001000.00000 138 D61 -0.02459 -0.03948 0.000001000.00000 139 D62 -0.02702 -0.04434 0.000001000.00000 140 D63 -0.02610 -0.01492 0.000001000.00000 141 D64 0.01639 -0.05133 0.000001000.00000 142 D65 0.02014 -0.03198 0.000001000.00000 143 D66 -0.08713 -0.00641 0.000001000.00000 144 D67 -0.08338 0.01294 0.000001000.00000 145 D68 -0.08778 0.09867 0.000001000.00000 146 D69 -0.08403 0.11802 0.000001000.00000 147 D70 -0.01279 -0.04472 0.000001000.00000 148 D71 -0.01957 -0.05726 0.000001000.00000 149 D72 0.01643 -0.02440 0.000001000.00000 150 D73 0.00965 -0.03693 0.000001000.00000 151 D74 -0.05638 0.02773 0.000001000.00000 152 D75 -0.04423 0.01996 0.000001000.00000 153 D76 -0.02352 -0.00839 0.000001000.00000 154 D77 0.07096 -0.02147 0.000001000.00000 155 D78 -0.08713 -0.01763 0.000001000.00000 156 D79 0.21738 -0.01173 0.000001000.00000 157 D80 0.07476 -0.01040 0.000001000.00000 158 D81 -0.08333 -0.00657 0.000001000.00000 159 D82 0.22117 -0.00066 0.000001000.00000 160 D83 0.07324 0.00025 0.000001000.00000 161 D84 -0.08485 0.00408 0.000001000.00000 162 D85 0.21965 0.00999 0.000001000.00000 163 D86 0.11745 -0.07322 0.000001000.00000 164 D87 0.00055 -0.03005 0.000001000.00000 165 D88 0.01571 -0.01307 0.000001000.00000 166 D89 0.02885 0.00437 0.000001000.00000 167 D90 0.00850 -0.01840 0.000001000.00000 168 D91 -0.00991 0.05120 0.000001000.00000 169 D92 -0.01274 0.03590 0.000001000.00000 RFO step: Lambda0=4.210849979D-06 Lambda=-2.52602662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03597901 RMS(Int)= 0.00143587 Iteration 2 RMS(Cart)= 0.00153824 RMS(Int)= 0.00059416 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00059415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02531 0.00130 0.00000 0.00565 0.00628 4.03158 R2 2.65691 0.00600 0.00000 0.01649 0.01647 2.67338 R3 2.07006 -0.00099 0.00000 -0.00414 -0.00414 2.06592 R4 2.84596 -0.00941 0.00000 -0.05754 -0.05849 2.78747 R5 2.63559 0.00289 0.00000 -0.00076 -0.00091 2.63468 R6 2.08530 -0.00059 0.00000 -0.00024 -0.00024 2.08506 R7 2.81400 0.00206 0.00000 0.00334 0.00413 2.81814 R8 4.15773 0.00039 0.00000 0.02520 0.02428 4.18201 R9 2.63126 0.00133 0.00000 0.00355 0.00345 2.63471 R10 2.08303 0.00038 0.00000 0.00203 0.00203 2.08507 R11 2.80915 0.00323 0.00000 0.01404 0.01467 2.82382 R12 2.06291 0.00001 0.00000 -0.00199 -0.00199 2.06093 R13 2.80987 -0.00239 0.00000 -0.01521 -0.01535 2.79452 R14 2.07596 0.00076 0.00000 0.00281 0.00281 2.07877 R15 2.62805 0.00611 0.00000 0.02367 0.02340 2.65145 R16 2.07751 0.00052 0.00000 0.00184 0.00184 2.07935 R17 2.12496 0.00042 0.00000 0.00464 0.00464 2.12960 R18 2.12519 -0.00071 0.00000 0.00136 0.00221 2.12740 R19 2.87844 0.00170 0.00000 0.00217 0.00222 2.88066 R20 6.76743 -0.00046 0.00000 0.21442 0.21514 6.98257 R21 2.12173 0.00003 0.00000 0.00139 0.00139 2.12311 R22 2.13034 -0.00081 0.00000 -0.00255 -0.00255 2.12779 R23 2.66725 -0.00358 0.00000 -0.01402 -0.01426 2.65298 R24 2.31897 -0.01436 0.00000 -0.03097 -0.03231 2.28666 R25 2.66612 -0.00032 0.00000 -0.00467 -0.00525 2.66088 R26 2.30404 0.00305 0.00000 0.00427 0.00427 2.30831 A1 1.88692 -0.00020 0.00000 0.00245 0.00225 1.88916 A2 1.53679 0.00020 0.00000 0.02381 0.02390 1.56069 A3 1.82165 0.00036 0.00000 -0.01202 -0.01181 1.80984 A4 2.19266 0.00071 0.00000 0.00391 0.00395 2.19661 A5 1.85667 -0.00009 0.00000 -0.00427 -0.00486 1.85180 A6 2.08603 -0.00084 0.00000 -0.00937 -0.00907 2.07696 A7 1.68519 -0.00111 0.00000 0.00055 -0.00002 1.68517 A8 1.71867 -0.00028 0.00000 0.00854 0.00873 1.72740 A9 1.71276 0.00125 0.00000 0.00036 0.00105 1.71382 A10 2.09569 -0.00018 0.00000 -0.00731 -0.00722 2.08847 A11 2.07256 -0.00021 0.00000 0.01016 0.00981 2.08237 A12 2.02219 0.00047 0.00000 -0.00708 -0.00698 2.01522 A13 1.58450 -0.00055 0.00000 -0.00457 -0.00481 1.57969 A14 1.70987 0.00032 0.00000 -0.00873 -0.00901 1.70086 A15 1.71818 0.00074 0.00000 0.02199 0.02267 1.74085 A16 2.10305 0.00003 0.00000 0.00394 0.00384 2.10689 A17 2.11238 -0.00072 0.00000 -0.01245 -0.01262 2.09976 A18 2.01738 0.00052 0.00000 0.00551 0.00571 2.02309 A19 1.84325 0.00047 0.00000 -0.00160 -0.00177 1.84149 A20 2.20158 0.00059 0.00000 0.00551 0.00559 2.20716 A21 1.87610 -0.00076 0.00000 0.00466 0.00468 1.88078 A22 1.60471 -0.00090 0.00000 -0.01300 -0.01283 1.59189 A23 1.68159 0.00103 0.00000 -0.01129 -0.01145 1.67014 A24 2.10925 -0.00003 0.00000 0.00189 0.00147 2.11072 A25 2.11417 -0.00061 0.00000 -0.00221 -0.00208 2.11209 A26 2.05881 -0.00010 0.00000 0.00037 0.00015 2.05896 A27 2.09864 0.00072 0.00000 0.00263 0.00273 2.10138 A28 2.06305 -0.00041 0.00000 -0.00402 -0.00421 2.05884 A29 2.10885 -0.00045 0.00000 0.00135 0.00142 2.11027 A30 2.09847 0.00089 0.00000 0.00296 0.00307 2.10154 A31 1.87962 0.00085 0.00000 -0.01138 -0.01200 1.86762 A32 1.91939 -0.00168 0.00000 0.01842 0.02025 1.93964 A33 1.97771 0.00126 0.00000 0.01047 0.00927 1.98698 A34 1.86526 0.00006 0.00000 -0.00642 -0.00678 1.85848 A35 1.90972 -0.00107 0.00000 -0.01547 -0.01424 1.89548 A36 1.90861 0.00051 0.00000 0.00293 0.00163 1.91025 A37 1.79753 -0.00246 0.00000 -0.08237 -0.08172 1.71581 A38 1.97178 -0.00002 0.00000 -0.00121 -0.00215 1.96963 A39 1.92480 0.00013 0.00000 0.00047 0.00115 1.92595 A40 1.87580 0.00000 0.00000 0.00732 0.00716 1.88296 A41 1.92039 0.00004 0.00000 -0.00079 -0.00097 1.91942 A42 1.89629 0.00056 0.00000 0.01006 0.01077 1.90707 A43 1.87131 -0.00075 0.00000 -0.01639 -0.01651 1.85481 A44 1.90241 0.00116 0.00000 0.01202 0.01180 1.91421 A45 2.35954 -0.00155 0.00000 -0.01066 -0.00959 2.34995 A46 2.02123 0.00039 0.00000 -0.00136 -0.00254 2.01869 A47 1.90717 -0.00247 0.00000 -0.01618 -0.01680 1.89037 A48 2.35322 0.00083 0.00000 0.00691 0.00652 2.35974 A49 2.02273 0.00164 0.00000 0.00986 0.00945 2.03219 A50 1.88022 0.00217 0.00000 0.00606 0.00565 1.88587 A51 0.77827 0.00176 0.00000 0.02024 0.02033 0.79860 D1 -0.82659 -0.00127 0.00000 -0.01840 -0.01871 -0.84530 D2 -2.95257 -0.00075 0.00000 -0.01290 -0.01322 -2.96579 D3 1.27414 -0.00148 0.00000 -0.00769 -0.00834 1.26580 D4 1.39039 -0.00048 0.00000 -0.00456 -0.00448 1.38591 D5 -0.73559 0.00005 0.00000 0.00093 0.00102 -0.73457 D6 -2.79207 -0.00068 0.00000 0.00615 0.00589 -2.78617 D7 -2.79813 -0.00126 0.00000 -0.00901 -0.00870 -2.80682 D8 1.35908 -0.00073 0.00000 -0.00352 -0.00320 1.35587 D9 -0.69740 -0.00146 0.00000 0.00169 0.00167 -0.69572 D10 -0.22675 0.00080 0.00000 0.01930 0.01931 -0.20744 D11 1.59430 0.00028 0.00000 0.00336 0.00346 1.59776 D12 -2.00751 -0.00025 0.00000 0.03076 0.03101 -1.97650 D13 -1.98913 0.00037 0.00000 -0.01586 -0.01611 -2.00524 D14 -0.16808 -0.00016 0.00000 -0.03180 -0.03196 -0.20005 D15 2.51329 -0.00068 0.00000 -0.00440 -0.00441 2.50888 D16 1.72129 0.00108 0.00000 0.00466 0.00457 1.72585 D17 -2.74085 0.00056 0.00000 -0.01128 -0.01129 -2.75214 D18 -0.05947 0.00003 0.00000 0.01612 0.01627 -0.04321 D19 2.05504 -0.00041 0.00000 -0.05122 -0.05170 2.00335 D20 -1.08663 -0.00050 0.00000 -0.02136 -0.02195 -1.10859 D21 0.06199 -0.00031 0.00000 -0.04694 -0.04716 0.01484 D22 -3.07968 -0.00039 0.00000 -0.01708 -0.01741 -3.09710 D23 -2.55239 -0.00023 0.00000 -0.03298 -0.03314 -2.58553 D24 0.58912 -0.00032 0.00000 -0.00312 -0.00340 0.58572 D25 -1.80166 0.00048 0.00000 -0.01317 -0.01302 -1.81468 D26 1.17752 0.00061 0.00000 -0.00736 -0.00711 1.17041 D27 0.00935 -0.00059 0.00000 -0.00461 -0.00460 0.00475 D28 2.98853 -0.00047 0.00000 0.00120 0.00132 2.98985 D29 2.68330 -0.00027 0.00000 -0.01640 -0.01668 2.66662 D30 -0.62071 -0.00014 0.00000 -0.01060 -0.01076 -0.63146 D31 -1.08386 0.00049 0.00000 -0.04900 -0.04809 -1.13195 D32 1.07326 0.00062 0.00000 -0.05054 -0.05005 1.02321 D33 3.10769 -0.00020 0.00000 -0.06568 -0.06506 3.04263 D34 0.69843 -0.00013 0.00000 -0.04545 -0.04486 0.65357 D35 2.85555 0.00001 0.00000 -0.04700 -0.04681 2.80873 D36 -1.39321 -0.00082 0.00000 -0.06213 -0.06182 -1.45503 D37 -2.89156 0.00002 0.00000 -0.05708 -0.05675 -2.94831 D38 -0.73444 0.00016 0.00000 -0.05862 -0.05871 -0.79315 D39 1.29999 -0.00067 0.00000 -0.07376 -0.07372 1.22627 D40 1.22411 0.00006 0.00000 -0.01122 -0.01090 1.21321 D41 -1.01823 -0.00035 0.00000 -0.01171 -0.01157 -1.02981 D42 -3.13593 -0.00029 0.00000 -0.01045 -0.01016 3.13710 D43 -2.94798 0.00003 0.00000 -0.00888 -0.00865 -2.95663 D44 1.09286 -0.00038 0.00000 -0.00937 -0.00933 1.08354 D45 -1.02484 -0.00033 0.00000 -0.00811 -0.00791 -1.03275 D46 -0.89732 0.00082 0.00000 -0.00009 0.00039 -0.89693 D47 -3.13966 0.00041 0.00000 -0.00058 -0.00028 -3.13994 D48 1.02583 0.00047 0.00000 0.00068 0.00113 1.02696 D49 -1.18338 -0.00048 0.00000 -0.01597 -0.01634 -1.19971 D50 1.78726 -0.00018 0.00000 -0.01372 -0.01414 1.77311 D51 -2.92395 -0.00052 0.00000 -0.00350 -0.00334 -2.92730 D52 0.04668 -0.00022 0.00000 -0.00125 -0.00115 0.04553 D53 0.56803 -0.00004 0.00000 0.00550 0.00566 0.57369 D54 -2.74452 0.00026 0.00000 0.00775 0.00785 -2.73667 D55 -2.93051 -0.00093 0.00000 -0.07654 -0.07652 -3.00703 D56 -0.90402 -0.00128 0.00000 -0.08074 -0.08069 -0.98472 D57 1.23795 -0.00097 0.00000 -0.05576 -0.05610 1.18185 D58 1.67620 -0.00058 0.00000 -0.08212 -0.08189 1.59432 D59 -2.58049 -0.00093 0.00000 -0.08632 -0.08607 -2.66656 D60 -0.43852 -0.00062 0.00000 -0.06134 -0.06147 -0.49999 D61 -1.13126 -0.00004 0.00000 -0.07347 -0.07317 -1.20443 D62 0.89523 -0.00039 0.00000 -0.07767 -0.07734 0.81789 D63 3.03720 -0.00009 0.00000 -0.05269 -0.05275 2.98445 D64 0.03897 0.00012 0.00000 0.01896 0.01872 0.05769 D65 -3.08970 -0.00001 0.00000 -0.04299 -0.04310 -3.13279 D66 -1.85645 -0.00059 0.00000 0.02381 0.02383 -1.83261 D67 1.29808 -0.00072 0.00000 -0.03814 -0.03798 1.26009 D68 2.74955 -0.00016 0.00000 0.04571 0.04568 2.79523 D69 -0.37912 -0.00029 0.00000 -0.01624 -0.01613 -0.39525 D70 -0.02312 -0.00002 0.00000 0.02546 0.02523 0.00212 D71 -2.99480 -0.00018 0.00000 0.02338 0.02321 -2.97159 D72 2.95757 -0.00002 0.00000 0.03074 0.03065 2.98821 D73 -0.01412 -0.00018 0.00000 0.02867 0.02863 0.01451 D74 1.76340 -0.00291 0.00000 -0.03406 -0.03154 1.73186 D75 -2.48428 -0.00275 0.00000 -0.04152 -0.03910 -2.52338 D76 -0.41877 -0.00371 0.00000 -0.06193 -0.05885 -0.47762 D77 -0.17070 0.00031 0.00000 0.07616 0.07597 -0.09473 D78 -2.33025 0.00012 0.00000 0.07701 0.07674 -2.25351 D79 1.90912 0.00068 0.00000 0.09135 0.09095 2.00007 D80 -2.26840 -0.00085 0.00000 0.09463 0.09514 -2.17325 D81 1.85524 -0.00104 0.00000 0.09548 0.09591 1.95116 D82 -0.18857 -0.00049 0.00000 0.10982 0.11012 -0.07845 D83 1.97722 -0.00060 0.00000 0.10952 0.11038 2.08760 D84 -0.18233 -0.00079 0.00000 0.11036 0.11115 -0.07118 D85 -2.22614 -0.00024 0.00000 0.12471 0.12536 -2.10078 D86 -1.42516 0.00012 0.00000 0.05821 0.05714 -1.36802 D87 -0.03776 0.00033 0.00000 0.05830 0.05901 0.02125 D88 3.10390 0.00040 0.00000 0.03493 0.03553 3.13943 D89 1.98327 -0.00008 0.00000 0.01127 0.01010 1.99337 D90 -1.15841 -0.00017 0.00000 0.04263 0.04117 -1.11724 D91 0.00067 -0.00043 0.00000 -0.04897 -0.04859 -0.04791 D92 3.13207 -0.00032 0.00000 -0.00011 0.00007 3.13214 Item Value Threshold Converged? Maximum Force 0.014357 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.217218 0.001800 NO RMS Displacement 0.036191 0.001200 NO Predicted change in Energy=-1.518571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350055 -0.651772 0.756369 2 6 0 0.679525 0.074101 2.478160 3 6 0 1.189236 1.822471 0.470304 4 6 0 0.071472 0.103800 -0.362909 5 1 0 -0.025262 -1.665995 1.003417 6 1 0 0.896700 -0.137181 -1.033974 7 6 0 1.954846 0.069105 1.914816 8 1 0 2.683908 -0.714276 2.169508 9 6 0 2.218316 0.973133 0.874638 10 1 0 3.150512 0.898704 0.294783 11 1 0 1.273032 2.404772 -0.463145 12 1 0 0.395787 -0.716006 3.194148 13 6 0 0.187595 2.318786 1.461927 14 1 0 0.579590 3.295045 1.865959 15 1 0 -0.795412 2.550593 0.964609 16 6 0 -0.046383 1.367897 2.630170 17 1 0 -1.147089 1.185183 2.761790 18 1 0 0.308759 1.853955 3.581722 19 6 0 -1.753634 -0.270509 1.002181 20 6 0 -1.085157 0.895624 -0.834136 21 8 0 -2.162533 0.670697 0.044129 22 8 0 -2.581516 -0.565003 1.834111 23 8 0 -1.280242 1.689123 -1.742088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133422 0.000000 3 C 2.927990 2.710736 0.000000 4 C 1.414693 2.905560 2.213023 0.000000 5 H 1.093240 2.387368 3.732106 2.237941 0.000000 6 H 2.241546 3.525179 2.487703 1.090596 2.708921 7 C 2.678475 1.394212 2.397304 2.955728 2.786045 8 H 3.347506 2.175857 3.399474 3.729236 3.099216 9 C 3.041518 2.397378 1.394227 2.626062 3.466299 10 H 3.856294 3.398953 2.175031 3.247293 4.143113 11 H 3.669343 3.799415 1.103369 2.597742 4.517468 12 H 2.550132 1.103365 3.806935 3.664685 2.424678 13 C 3.100176 2.512635 1.494299 2.872225 4.016718 14 H 4.203902 3.280131 2.118489 3.925568 5.071661 15 H 3.239883 3.255655 2.171019 2.915577 4.286520 16 C 2.771716 1.491294 2.529508 3.251208 3.442568 17 H 2.833968 2.156725 3.333985 3.523921 3.532645 18 H 3.833448 2.126781 3.233752 4.321974 4.375989 19 C 1.475066 2.866624 3.650198 2.309673 2.221408 20 C 2.337630 3.841914 2.780912 1.478794 3.325939 21 O 2.353994 3.789159 3.569672 2.340477 3.308820 22 O 2.479612 3.384913 4.666751 3.508923 2.904594 23 O 3.547862 4.925391 3.318250 2.498503 4.513269 6 7 8 9 10 6 H 0.000000 7 C 3.139679 0.000000 8 H 3.713415 1.100038 0.000000 9 C 2.573376 1.403087 2.177341 0.000000 10 H 2.813951 2.177696 2.516748 1.100345 0.000000 11 H 2.632298 3.402192 4.318552 2.175504 2.523415 12 H 4.296855 2.164198 2.507067 3.399254 4.313017 13 C 3.572692 2.896437 3.991455 2.505897 3.486794 14 H 4.504481 3.507193 4.538166 3.009887 3.849764 15 H 3.752560 3.824212 4.921059 3.402798 4.329864 16 C 4.071930 2.490685 3.464411 2.892507 3.986767 17 H 4.509272 3.403673 4.316859 3.864228 4.963624 18 H 5.061121 2.945144 3.772465 3.427910 4.448824 19 C 3.344843 3.834197 4.609920 4.164049 5.090984 20 C 2.243742 4.181087 5.081290 3.720061 4.383533 21 O 3.342735 4.562257 5.470226 4.469122 5.323839 22 O 4.528457 4.581177 5.278206 5.130774 6.112946 23 O 2.928462 5.144240 6.065591 4.427167 4.940161 11 12 13 14 15 11 H 0.000000 12 H 4.887188 0.000000 13 C 2.211667 3.500556 0.000000 14 H 2.588083 4.229231 1.126936 0.000000 15 H 2.517579 4.130432 1.125772 1.804792 0.000000 16 C 3.519171 2.203687 1.524377 2.165585 2.175755 17 H 4.212432 2.486346 2.180844 2.869748 2.284268 18 H 4.194540 2.600478 2.173540 2.256974 2.924685 19 C 4.297094 3.102128 3.268667 4.347784 2.979633 20 C 2.824220 4.584497 2.986167 3.977326 2.461373 21 O 3.881681 4.288422 3.201476 4.210167 2.500062 22 O 5.380937 3.276711 4.015312 4.989346 3.695015 23 O 2.943987 5.741093 3.580047 4.365314 2.881562 16 17 18 19 20 16 C 0.000000 17 H 1.123504 0.000000 18 H 1.125979 1.799733 0.000000 19 C 2.872182 2.362871 3.926939 0.000000 20 C 3.647397 3.608096 4.728763 2.275694 0.000000 21 O 3.413471 2.946439 4.474589 1.403898 1.408076 22 O 3.285835 2.445673 4.154418 1.210050 3.389994 23 O 4.554364 4.533939 5.558331 3.405183 1.221506 21 22 23 21 O 0.000000 22 O 2.215070 0.000000 23 O 2.237454 4.423075 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240500 0.658019 -1.135376 2 6 0 -1.547059 1.233866 -0.123188 3 6 0 -1.168695 -1.398922 0.399645 4 6 0 0.349626 -0.751136 -1.074311 5 1 0 -0.078211 1.238530 -2.005206 6 1 0 -0.027166 -1.462849 -1.809765 7 6 0 -2.387882 0.315310 -0.750163 8 1 0 -3.082011 0.631458 -1.542830 9 6 0 -2.191215 -1.047523 -0.480606 10 1 0 -2.719005 -1.813390 -1.068521 11 1 0 -0.840153 -2.448205 0.491783 12 1 0 -1.579266 2.295671 -0.421429 13 6 0 -0.813483 -0.500857 1.539922 14 1 0 -1.430635 -0.830160 2.423476 15 1 0 0.264573 -0.629732 1.837495 16 6 0 -1.093709 0.973665 1.273496 17 1 0 -0.181762 1.586255 1.508759 18 1 0 -1.902036 1.330272 1.971542 19 6 0 1.315150 1.189166 -0.275823 20 6 0 1.520391 -1.076824 -0.231656 21 8 0 2.055778 0.126681 0.265956 22 8 0 1.660931 2.297118 0.066375 23 8 0 2.062532 -2.107104 0.138051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267204 0.8897993 0.6807230 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 471.5689335227 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007953 0.002365 0.000675 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478446880589E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012910425 -0.003750596 -0.008525732 2 6 -0.001734973 0.001556379 0.004811047 3 6 -0.003158412 -0.002521082 0.000706081 4 6 0.006758926 -0.001555784 0.002068391 5 1 0.002851861 -0.000118832 0.000482216 6 1 0.000266851 -0.000805185 -0.000250731 7 6 0.002786615 0.004087593 -0.006874089 8 1 -0.000715948 0.000224525 -0.000688282 9 6 -0.003269235 -0.003113841 0.004706600 10 1 -0.000678516 0.000208707 0.000599231 11 1 0.000109016 -0.000306844 0.001036430 12 1 -0.000901306 -0.000342050 -0.001037129 13 6 0.002936375 -0.000003717 0.000561905 14 1 -0.000395360 0.000067955 -0.000885461 15 1 0.002232637 -0.000433288 -0.001102939 16 6 0.001366594 0.000847243 -0.002688459 17 1 0.000203093 0.000773052 0.001118983 18 1 0.000382700 -0.000519097 -0.000300730 19 6 0.004333765 0.005675689 -0.006616448 20 6 0.000296421 0.006438180 0.001279209 21 8 -0.006563883 0.004302034 -0.006789682 22 8 -0.019476791 -0.008537989 0.017952909 23 8 -0.000540856 -0.002173052 0.000436679 ------------------------------------------------------------------- Cartesian Forces: Max 0.019476791 RMS 0.004714471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022613716 RMS 0.002574919 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06480 -0.00562 0.00899 0.01084 0.01487 Eigenvalues --- 0.01748 0.01962 0.02091 0.02368 0.02719 Eigenvalues --- 0.02758 0.03196 0.03360 0.03515 0.03839 Eigenvalues --- 0.04657 0.05022 0.05263 0.05766 0.06185 Eigenvalues --- 0.06779 0.07068 0.07216 0.07394 0.08018 Eigenvalues --- 0.08150 0.09815 0.10290 0.10857 0.11102 Eigenvalues --- 0.11523 0.12273 0.13551 0.15294 0.15719 Eigenvalues --- 0.16049 0.17421 0.20333 0.21600 0.24940 Eigenvalues --- 0.25389 0.26683 0.29285 0.31508 0.32781 Eigenvalues --- 0.33841 0.34198 0.34300 0.34345 0.34356 Eigenvalues --- 0.34527 0.35261 0.35771 0.35817 0.36188 Eigenvalues --- 0.38573 0.40074 0.40754 0.50352 0.68953 Eigenvalues --- 0.74089 0.87999 1.096031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D36 1 0.52795 0.50358 0.17865 -0.16763 -0.15213 D30 D23 R2 D29 D60 1 0.14760 -0.14698 -0.14242 0.13158 0.12896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.14468 0.52795 0.00038 -0.06480 2 R2 -0.02547 -0.14242 0.00189 -0.00562 3 R3 0.00814 -0.00734 -0.00058 0.00899 4 R4 -0.00788 0.00820 0.00010 0.01084 5 R5 0.05034 -0.10399 0.00051 0.01487 6 R6 0.00650 -0.00167 0.00086 0.01748 7 R7 -0.00309 -0.00678 0.00151 0.01962 8 R8 -0.12873 0.50358 -0.00073 0.02091 9 R9 0.02595 -0.10508 0.00073 0.02368 10 R10 0.00649 -0.00050 0.00123 0.02719 11 R11 0.02261 -0.01552 -0.00020 0.02758 12 R12 0.00841 -0.00944 -0.00037 0.03196 13 R13 -0.00097 0.00319 0.00032 0.03360 14 R14 0.00165 0.00019 0.00143 0.03515 15 R15 -0.02966 0.09912 0.00053 0.03839 16 R16 0.00161 0.00267 -0.00068 0.04657 17 R17 0.00426 0.00093 0.00112 0.05022 18 R18 0.01215 0.01071 0.00061 0.05263 19 R19 -0.00881 0.02019 -0.00013 0.05766 20 R20 0.46275 0.09034 -0.00039 0.06185 21 R21 0.00461 0.00383 0.00022 0.06779 22 R22 0.00466 -0.01282 -0.00160 0.07068 23 R23 -0.00736 -0.00276 0.00083 0.07216 24 R24 -0.01167 0.00823 0.00016 0.07394 25 R25 -0.01214 -0.01185 0.00046 0.08018 26 R26 -0.00412 -0.00621 0.00143 0.08150 27 A1 -0.05181 0.00818 0.00039 0.09815 28 A2 0.06126 -0.08905 -0.00059 0.10290 29 A3 0.04497 -0.06273 -0.00369 0.10857 30 A4 -0.00709 0.04561 -0.00144 0.11102 31 A5 0.01865 0.02076 -0.00048 0.11523 32 A6 -0.04655 0.01900 0.00018 0.12273 33 A7 0.02702 -0.09804 -0.00039 0.13551 34 A8 -0.01206 -0.02739 0.00057 0.15294 35 A9 -0.00389 -0.02082 0.00024 0.15719 36 A10 0.02538 0.00984 0.00080 0.16049 37 A11 -0.06825 0.05002 -0.00068 0.17421 38 A12 0.03697 0.00887 -0.00108 0.20333 39 A13 0.00064 -0.04768 -0.00154 0.21600 40 A14 0.07177 -0.04339 -0.00332 0.24940 41 A15 0.01215 -0.04002 0.01397 0.25389 42 A16 -0.00626 0.01656 0.00088 0.26683 43 A17 -0.01941 0.02904 0.00276 0.29285 44 A18 -0.00357 0.00035 0.00271 0.31508 45 A19 0.09144 -0.02787 -0.00316 0.32781 46 A20 -0.01503 0.03628 -0.00025 0.33841 47 A21 -0.01060 0.01494 -0.00039 0.34198 48 A22 0.00038 -0.06495 -0.00029 0.34300 49 A23 0.01429 -0.05072 -0.00009 0.34345 50 A24 -0.02045 0.01180 -0.00100 0.34356 51 A25 -0.03009 0.01571 0.00050 0.34527 52 A26 0.02549 0.01738 0.00086 0.35261 53 A27 0.00910 -0.03049 0.00005 0.35771 54 A28 -0.00378 0.01468 0.00010 0.35817 55 A29 -0.00493 0.02293 0.00129 0.36188 56 A30 0.00994 -0.03613 -0.00201 0.38573 57 A31 0.00950 -0.00538 0.00729 0.40074 58 A32 0.01846 -0.00270 0.00962 0.40754 59 A33 -0.04825 0.02593 -0.00143 0.50352 60 A34 -0.01386 -0.00093 -0.00160 0.68953 61 A35 0.01961 -0.02946 0.02610 0.74089 62 A36 0.01641 0.00951 -0.00104 0.87999 63 A37 -0.06258 0.02552 -0.00251 1.09603 64 A38 0.07337 -0.00192 0.000001000.00000 65 A39 0.05451 -0.00454 0.000001000.00000 66 A40 0.04455 -0.01256 0.000001000.00000 67 A41 0.05517 0.00460 0.000001000.00000 68 A42 0.07394 0.03917 0.000001000.00000 69 A43 -0.32629 -0.02592 0.000001000.00000 70 A44 -0.01599 -0.01034 0.000001000.00000 71 A45 0.02918 0.01425 0.000001000.00000 72 A46 -0.01273 -0.00346 0.000001000.00000 73 A47 0.00037 -0.00027 0.000001000.00000 74 A48 0.00761 -0.00282 0.000001000.00000 75 A49 -0.00771 0.00378 0.000001000.00000 76 A50 0.00676 -0.02192 0.000001000.00000 77 A51 -0.01299 0.01263 0.000001000.00000 78 D1 0.02154 -0.02617 0.000001000.00000 79 D2 -0.00892 -0.00499 0.000001000.00000 80 D3 -0.04350 -0.00225 0.000001000.00000 81 D4 0.02637 -0.01136 0.000001000.00000 82 D5 -0.00410 0.00982 0.000001000.00000 83 D6 -0.03867 0.01256 0.000001000.00000 84 D7 0.00068 -0.02416 0.000001000.00000 85 D8 -0.02979 -0.00298 0.000001000.00000 86 D9 -0.06436 -0.00024 0.000001000.00000 87 D10 -0.00552 0.02809 0.000001000.00000 88 D11 0.06357 -0.06432 0.000001000.00000 89 D12 -0.05262 0.08965 0.000001000.00000 90 D13 -0.04125 0.11709 0.000001000.00000 91 D14 0.02784 0.02468 0.000001000.00000 92 D15 -0.08834 0.17865 0.000001000.00000 93 D16 0.03184 -0.03021 0.000001000.00000 94 D17 0.10093 -0.12262 0.000001000.00000 95 D18 -0.01526 0.03136 0.000001000.00000 96 D19 -0.01946 -0.01042 0.000001000.00000 97 D20 -0.04016 -0.03107 0.000001000.00000 98 D21 0.01178 -0.00112 0.000001000.00000 99 D22 -0.00892 -0.02177 0.000001000.00000 100 D23 0.06503 -0.14698 0.000001000.00000 101 D24 0.04433 -0.16763 0.000001000.00000 102 D25 -0.02696 0.06045 0.000001000.00000 103 D26 0.00648 0.07647 0.000001000.00000 104 D27 -0.01786 -0.02976 0.000001000.00000 105 D28 0.01558 -0.01374 0.000001000.00000 106 D29 -0.02163 0.13158 0.000001000.00000 107 D30 0.01181 0.14760 0.000001000.00000 108 D31 -0.04522 0.00180 0.000001000.00000 109 D32 0.12072 0.00300 0.000001000.00000 110 D33 -0.21434 -0.03751 0.000001000.00000 111 D34 -0.03416 -0.11282 0.000001000.00000 112 D35 0.13178 -0.11163 0.000001000.00000 113 D36 -0.20329 -0.15213 0.000001000.00000 114 D37 -0.03932 0.04162 0.000001000.00000 115 D38 0.12662 0.04282 0.000001000.00000 116 D39 -0.20845 0.00231 0.000001000.00000 117 D40 -0.00867 0.00286 0.000001000.00000 118 D41 -0.01543 -0.00482 0.000001000.00000 119 D42 0.00393 -0.00400 0.000001000.00000 120 D43 -0.00850 0.00821 0.000001000.00000 121 D44 -0.01526 0.00053 0.000001000.00000 122 D45 0.00410 0.00136 0.000001000.00000 123 D46 0.00964 -0.01246 0.000001000.00000 124 D47 0.00288 -0.02014 0.000001000.00000 125 D48 0.02224 -0.01932 0.000001000.00000 126 D49 0.07649 -0.03090 0.000001000.00000 127 D50 0.08569 -0.02461 0.000001000.00000 128 D51 -0.00706 0.04682 0.000001000.00000 129 D52 0.00214 0.05310 0.000001000.00000 130 D53 0.08853 -0.10233 0.000001000.00000 131 D54 0.09773 -0.09604 0.000001000.00000 132 D55 -0.10531 0.03040 0.000001000.00000 133 D56 -0.10664 0.02475 0.000001000.00000 134 D57 -0.10702 0.05518 0.000001000.00000 135 D58 -0.10883 0.10417 0.000001000.00000 136 D59 -0.11016 0.09853 0.000001000.00000 137 D60 -0.11054 0.12896 0.000001000.00000 138 D61 -0.01731 -0.04097 0.000001000.00000 139 D62 -0.01864 -0.04662 0.000001000.00000 140 D63 -0.01902 -0.01619 0.000001000.00000 141 D64 0.01379 -0.05101 0.000001000.00000 142 D65 0.02084 -0.03216 0.000001000.00000 143 D66 -0.08720 -0.00553 0.000001000.00000 144 D67 -0.08015 0.01332 0.000001000.00000 145 D68 -0.09328 0.09997 0.000001000.00000 146 D69 -0.08623 0.11883 0.000001000.00000 147 D70 -0.01375 -0.04377 0.000001000.00000 148 D71 -0.02141 -0.05595 0.000001000.00000 149 D72 0.01580 -0.02357 0.000001000.00000 150 D73 0.00814 -0.03575 0.000001000.00000 151 D74 -0.05032 0.02492 0.000001000.00000 152 D75 -0.03739 0.01658 0.000001000.00000 153 D76 -0.01345 -0.01377 0.000001000.00000 154 D77 0.06396 -0.01937 0.000001000.00000 155 D78 -0.10093 -0.01553 0.000001000.00000 156 D79 0.21867 -0.00951 0.000001000.00000 157 D80 0.06883 -0.00853 0.000001000.00000 158 D81 -0.09607 -0.00468 0.000001000.00000 159 D82 0.22354 0.00133 0.000001000.00000 160 D83 0.06550 0.00377 0.000001000.00000 161 D84 -0.09939 0.00762 0.000001000.00000 162 D85 0.22021 0.01364 0.000001000.00000 163 D86 0.10864 -0.06923 0.000001000.00000 164 D87 -0.00277 -0.03096 0.000001000.00000 165 D88 0.01438 -0.01430 0.000001000.00000 166 D89 0.02279 0.00746 0.000001000.00000 167 D90 0.00115 -0.01405 0.000001000.00000 168 D91 -0.00683 0.05125 0.000001000.00000 169 D92 -0.01282 0.03660 0.000001000.00000 RFO step: Lambda0=2.187453840D-06 Lambda=-6.55885180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.03190597 RMS(Int)= 0.00495781 Iteration 2 RMS(Cart)= 0.00458911 RMS(Int)= 0.00019956 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00019939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03158 0.00039 0.00000 -0.01449 -0.01443 4.01716 R2 2.67338 -0.00297 0.00000 -0.00891 -0.00882 2.66456 R3 2.06592 0.00107 0.00000 0.00376 0.00376 2.06968 R4 2.78747 0.01521 0.00000 0.06273 0.06253 2.85000 R5 2.63468 0.00109 0.00000 -0.00043 -0.00046 2.63422 R6 2.08506 -0.00020 0.00000 0.00214 0.00214 2.08719 R7 2.81814 -0.00143 0.00000 -0.00679 -0.00652 2.81162 R8 4.18201 -0.00437 0.00000 -0.02056 -0.02053 4.16148 R9 2.63471 -0.00232 0.00000 -0.01669 -0.01676 2.61794 R10 2.08507 -0.00103 0.00000 -0.00365 -0.00365 2.08141 R11 2.82382 -0.00283 0.00000 -0.01827 -0.01829 2.80552 R12 2.06093 0.00053 0.00000 0.00097 0.00097 2.06190 R13 2.79452 0.00543 0.00000 0.01488 0.01485 2.80937 R14 2.07877 -0.00079 0.00000 -0.00127 -0.00127 2.07750 R15 2.65145 -0.00699 0.00000 -0.01541 -0.01552 2.63593 R16 2.07935 -0.00090 0.00000 -0.00233 -0.00233 2.07702 R17 2.12960 -0.00040 0.00000 0.00210 0.00210 2.13170 R18 2.12740 0.00032 0.00000 -0.00307 -0.00287 2.12453 R19 2.88066 -0.00299 0.00000 -0.00093 -0.00083 2.87982 R20 6.98257 0.00592 0.00000 0.26940 0.26927 7.25183 R21 2.12311 -0.00019 0.00000 -0.00070 -0.00070 2.12242 R22 2.12779 -0.00036 0.00000 -0.00196 -0.00196 2.12583 R23 2.65298 0.00722 0.00000 0.01344 0.01350 2.66648 R24 2.28666 0.02261 0.00000 0.02976 0.02974 2.31640 R25 2.66088 0.00200 0.00000 0.00619 0.00624 2.66712 R26 2.30831 -0.00165 0.00000 -0.00268 -0.00268 2.30564 A1 1.88916 0.00028 0.00000 -0.00252 -0.00271 1.88645 A2 1.56069 -0.00018 0.00000 0.02533 0.02551 1.58620 A3 1.80984 -0.00121 0.00000 -0.01156 -0.01157 1.79827 A4 2.19661 -0.00049 0.00000 -0.00813 -0.00811 2.18849 A5 1.85180 -0.00027 0.00000 -0.00197 -0.00211 1.84969 A6 2.07696 0.00144 0.00000 0.00197 0.00199 2.07895 A7 1.68517 -0.00170 0.00000 0.00019 0.00016 1.68533 A8 1.72740 0.00025 0.00000 0.01252 0.01264 1.74004 A9 1.71382 0.00086 0.00000 -0.00523 -0.00531 1.70851 A10 2.08847 0.00077 0.00000 -0.00367 -0.00372 2.08475 A11 2.08237 -0.00038 0.00000 0.00496 0.00479 2.08716 A12 2.01522 -0.00008 0.00000 -0.00470 -0.00449 2.01072 A13 1.57969 -0.00002 0.00000 0.00218 0.00219 1.58188 A14 1.70086 -0.00116 0.00000 -0.01276 -0.01271 1.68815 A15 1.74085 0.00142 0.00000 0.01951 0.01953 1.76038 A16 2.10689 0.00008 0.00000 0.00216 0.00217 2.10906 A17 2.09976 -0.00042 0.00000 -0.00602 -0.00629 2.09347 A18 2.02309 0.00025 0.00000 0.00076 0.00097 2.02406 A19 1.84149 -0.00059 0.00000 0.00465 0.00448 1.84596 A20 2.20716 -0.00033 0.00000 -0.00110 -0.00100 2.20616 A21 1.88078 0.00069 0.00000 0.00063 0.00044 1.88122 A22 1.59189 0.00105 0.00000 0.00258 0.00259 1.59448 A23 1.67014 -0.00128 0.00000 -0.02767 -0.02744 1.64270 A24 2.11072 -0.00010 0.00000 0.00857 0.00848 2.11920 A25 2.11209 0.00022 0.00000 0.00028 0.00035 2.11243 A26 2.05896 -0.00011 0.00000 0.00426 0.00409 2.06305 A27 2.10138 -0.00010 0.00000 -0.00344 -0.00335 2.09803 A28 2.05884 0.00102 0.00000 -0.00409 -0.00430 2.05454 A29 2.11027 -0.00062 0.00000 0.00286 0.00296 2.11323 A30 2.10154 -0.00043 0.00000 0.00147 0.00160 2.10314 A31 1.86762 -0.00123 0.00000 -0.01930 -0.01921 1.84841 A32 1.93964 0.00048 0.00000 -0.00570 -0.00538 1.93426 A33 1.98698 0.00076 0.00000 0.00708 0.00611 1.99309 A34 1.85848 0.00066 0.00000 0.00548 0.00512 1.86360 A35 1.89548 0.00067 0.00000 -0.00562 -0.00519 1.89030 A36 1.91025 -0.00131 0.00000 0.01700 0.01718 1.92743 A37 1.71581 0.00453 0.00000 -0.06443 -0.06406 1.65176 A38 1.96963 -0.00107 0.00000 -0.00806 -0.00892 1.96071 A39 1.92595 0.00070 0.00000 0.00521 0.00556 1.93151 A40 1.88296 -0.00006 0.00000 0.01332 0.01350 1.89646 A41 1.91942 -0.00010 0.00000 0.00852 0.00864 1.92805 A42 1.90707 0.00098 0.00000 -0.00410 -0.00363 1.90343 A43 1.85481 -0.00041 0.00000 -0.01545 -0.01560 1.83921 A44 1.91421 -0.00171 0.00000 -0.00665 -0.00677 1.90744 A45 2.34995 0.00223 0.00000 0.01075 0.01097 2.36092 A46 2.01869 -0.00052 0.00000 -0.00408 -0.00418 2.01451 A47 1.89037 0.00352 0.00000 0.01577 0.01539 1.90576 A48 2.35974 -0.00125 0.00000 -0.00394 -0.00427 2.35547 A49 2.03219 -0.00223 0.00000 -0.00991 -0.01024 2.02195 A50 1.88587 -0.00218 0.00000 -0.00550 -0.00544 1.88043 A51 0.79860 -0.00221 0.00000 -0.01233 -0.01225 0.78635 D1 -0.84530 0.00051 0.00000 -0.01145 -0.01159 -0.85689 D2 -2.96579 0.00009 0.00000 -0.01059 -0.01074 -2.97653 D3 1.26580 -0.00010 0.00000 -0.00743 -0.00777 1.25803 D4 1.38591 -0.00003 0.00000 -0.01048 -0.01043 1.37549 D5 -0.73457 -0.00044 0.00000 -0.00961 -0.00957 -0.74415 D6 -2.78617 -0.00064 0.00000 -0.00646 -0.00661 -2.79278 D7 -2.80682 0.00126 0.00000 -0.00295 -0.00295 -2.80977 D8 1.35587 0.00084 0.00000 -0.00209 -0.00209 1.35378 D9 -0.69572 0.00065 0.00000 0.00107 0.00087 -0.69485 D10 -0.20744 -0.00003 0.00000 0.01955 0.01964 -0.18780 D11 1.59776 0.00071 0.00000 0.02630 0.02631 1.62407 D12 -1.97650 0.00137 0.00000 0.04816 0.04812 -1.92838 D13 -2.00524 0.00023 0.00000 -0.00805 -0.00799 -2.01323 D14 -0.20005 0.00097 0.00000 -0.00130 -0.00132 -0.20136 D15 2.50888 0.00163 0.00000 0.02056 0.02049 2.52937 D16 1.72585 -0.00142 0.00000 0.00439 0.00437 1.73022 D17 -2.75214 -0.00067 0.00000 0.01114 0.01104 -2.74109 D18 -0.04321 -0.00002 0.00000 0.03300 0.03285 -0.01036 D19 2.00335 0.00045 0.00000 -0.02512 -0.02539 1.97795 D20 -1.10859 0.00057 0.00000 -0.02560 -0.02590 -1.13449 D21 0.01484 0.00076 0.00000 -0.01664 -0.01673 -0.00190 D22 -3.09710 0.00089 0.00000 -0.01711 -0.01724 -3.11434 D23 -2.58553 -0.00003 0.00000 -0.00127 -0.00135 -2.58688 D24 0.58572 0.00009 0.00000 -0.00175 -0.00186 0.58387 D25 -1.81468 0.00009 0.00000 -0.01796 -0.01801 -1.83269 D26 1.17041 0.00012 0.00000 -0.01030 -0.01022 1.16020 D27 0.00475 -0.00046 0.00000 -0.00403 -0.00399 0.00076 D28 2.98985 -0.00044 0.00000 0.00364 0.00380 2.99365 D29 2.66662 0.00021 0.00000 -0.01318 -0.01306 2.65357 D30 -0.63146 0.00024 0.00000 -0.00551 -0.00527 -0.63673 D31 -1.13195 0.00161 0.00000 -0.04909 -0.04874 -1.18069 D32 1.02321 0.00124 0.00000 -0.03990 -0.03979 0.98342 D33 3.04263 0.00109 0.00000 -0.04800 -0.04774 2.99489 D34 0.65357 0.00003 0.00000 -0.05069 -0.05050 0.60307 D35 2.80873 -0.00035 0.00000 -0.04150 -0.04155 2.76718 D36 -1.45503 -0.00049 0.00000 -0.04961 -0.04950 -1.50453 D37 -2.94831 0.00090 0.00000 -0.05934 -0.05913 -3.00744 D38 -0.79315 0.00053 0.00000 -0.05015 -0.05018 -0.84333 D39 1.22627 0.00038 0.00000 -0.05825 -0.05813 1.16814 D40 1.21321 0.00022 0.00000 -0.01057 -0.01048 1.20273 D41 -1.02981 0.00033 0.00000 -0.01150 -0.01151 -1.04132 D42 3.13710 0.00040 0.00000 -0.01813 -0.01819 3.11891 D43 -2.95663 0.00019 0.00000 -0.00917 -0.00906 -2.96569 D44 1.08354 0.00030 0.00000 -0.01011 -0.01009 1.07344 D45 -1.03275 0.00037 0.00000 -0.01673 -0.01677 -1.04951 D46 -0.89693 0.00049 0.00000 -0.00708 -0.00687 -0.90380 D47 -3.13994 0.00060 0.00000 -0.00802 -0.00790 3.13534 D48 1.02696 0.00067 0.00000 -0.01464 -0.01457 1.01239 D49 -1.19971 -0.00096 0.00000 -0.01132 -0.01144 -1.21116 D50 1.77311 -0.00120 0.00000 -0.00958 -0.00958 1.76353 D51 -2.92730 0.00040 0.00000 0.00205 0.00186 -2.92544 D52 0.04553 0.00016 0.00000 0.00378 0.00373 0.04925 D53 0.57369 0.00063 0.00000 0.01195 0.01175 0.58544 D54 -2.73667 0.00039 0.00000 0.01368 0.01361 -2.72306 D55 -3.00703 0.00134 0.00000 -0.06796 -0.06819 -3.07522 D56 -0.98472 0.00168 0.00000 -0.07557 -0.07576 -1.06047 D57 1.18185 0.00089 0.00000 -0.05198 -0.05229 1.12955 D58 1.59432 0.00060 0.00000 -0.08095 -0.08104 1.51328 D59 -2.66656 0.00093 0.00000 -0.08857 -0.08861 -2.75516 D60 -0.49999 0.00015 0.00000 -0.06497 -0.06514 -0.56514 D61 -1.20443 0.00085 0.00000 -0.07187 -0.07195 -1.27637 D62 0.81789 0.00118 0.00000 -0.07949 -0.07952 0.73837 D63 2.98445 0.00039 0.00000 -0.05589 -0.05605 2.92840 D64 0.05769 -0.00049 0.00000 -0.03790 -0.03819 0.01950 D65 -3.13279 0.00045 0.00000 0.01437 0.01427 -3.11853 D66 -1.83261 0.00047 0.00000 -0.03277 -0.03302 -1.86564 D67 1.26009 0.00141 0.00000 0.01950 0.01943 1.27952 D68 2.79523 0.00004 0.00000 -0.02021 -0.02036 2.77487 D69 -0.39525 0.00098 0.00000 0.03205 0.03209 -0.36316 D70 0.00212 -0.00083 0.00000 0.02145 0.02147 0.02359 D71 -2.97159 -0.00058 0.00000 0.01958 0.01948 -2.95211 D72 2.98821 -0.00078 0.00000 0.02941 0.02953 3.01775 D73 0.01451 -0.00052 0.00000 0.02754 0.02754 0.04205 D74 1.73186 0.00268 0.00000 0.00573 0.00584 1.73771 D75 -2.52338 0.00185 0.00000 -0.01707 -0.01684 -2.54022 D76 -0.47762 0.00232 0.00000 -0.01194 -0.01110 -0.48872 D77 -0.09473 -0.00048 0.00000 0.07618 0.07608 -0.01865 D78 -2.25351 -0.00055 0.00000 0.06881 0.06882 -2.18469 D79 2.00007 -0.00057 0.00000 0.08497 0.08486 2.08493 D80 -2.17325 0.00012 0.00000 0.09997 0.10002 -2.07323 D81 1.95116 0.00005 0.00000 0.09259 0.09277 2.04392 D82 -0.07845 0.00003 0.00000 0.10876 0.10880 0.03035 D83 2.08760 -0.00032 0.00000 0.08729 0.08737 2.17497 D84 -0.07118 -0.00039 0.00000 0.07991 0.08012 0.00894 D85 -2.10078 -0.00041 0.00000 0.09608 0.09615 -2.00463 D86 -1.36802 0.00077 0.00000 0.02693 0.02667 -1.34136 D87 0.02125 -0.00118 0.00000 -0.00739 -0.00726 0.01399 D88 3.13943 -0.00122 0.00000 -0.00672 -0.00656 3.13287 D89 1.99337 -0.00114 0.00000 0.01097 0.01065 2.00402 D90 -1.11724 -0.00100 0.00000 0.01049 0.01013 -1.10710 D91 -0.04791 0.00110 0.00000 0.02751 0.02744 -0.02047 D92 3.13214 0.00036 0.00000 -0.01364 -0.01382 3.11832 Item Value Threshold Converged? Maximum Force 0.022614 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.173783 0.001800 NO RMS Displacement 0.032925 0.001200 NO Predicted change in Energy=-2.833254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330485 -0.667492 0.756647 2 6 0 0.677832 0.082921 2.471041 3 6 0 1.185310 1.810471 0.461524 4 6 0 0.075684 0.094067 -0.358352 5 1 0 0.003076 -1.685372 0.985079 6 1 0 0.893829 -0.142138 -1.040535 7 6 0 1.955604 0.090118 1.913912 8 1 0 2.698889 -0.671138 2.190718 9 6 0 2.212573 0.973229 0.865221 10 1 0 3.140428 0.891493 0.281738 11 1 0 1.256855 2.378997 -0.479126 12 1 0 0.408796 -0.699692 3.202509 13 6 0 0.211630 2.322750 1.458323 14 1 0 0.671553 3.259521 1.886606 15 1 0 -0.747099 2.631138 0.958639 16 6 0 -0.071951 1.360937 2.605877 17 1 0 -1.174756 1.166360 2.691862 18 1 0 0.221278 1.849647 3.575759 19 6 0 -1.767749 -0.290843 1.015380 20 6 0 -1.084371 0.915242 -0.794332 21 8 0 -2.175567 0.670898 0.066815 22 8 0 -2.613625 -0.602276 1.846076 23 8 0 -1.285742 1.713406 -1.694888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.125787 0.000000 3 C 2.919766 2.698170 0.000000 4 C 1.410025 2.892779 2.202160 0.000000 5 H 1.095227 2.406291 3.727292 2.230803 0.000000 6 H 2.237142 3.525403 2.480690 1.091112 2.697799 7 C 2.671973 1.393967 2.379579 2.949118 2.797760 8 H 3.351669 2.175284 3.382221 3.736911 3.122442 9 C 3.028349 2.393059 1.385357 2.614641 3.458960 10 H 3.834476 3.392817 2.167793 3.230829 4.120424 11 H 3.650737 3.782951 1.101437 2.575006 4.498328 12 H 2.555351 1.104495 3.796959 3.663434 2.460319 13 C 3.118940 2.501954 1.484618 2.878510 4.041348 14 H 4.207412 3.229921 2.096319 3.926193 5.070658 15 H 3.330965 3.288038 2.157504 2.974587 4.381292 16 C 2.756994 1.487844 2.526071 3.226981 3.451465 17 H 2.796581 2.157471 3.310469 3.466586 3.526013 18 H 3.819401 2.133111 3.260269 4.310509 4.388119 19 C 1.508156 2.870455 3.666447 2.330996 2.254207 20 C 2.340710 3.802733 2.744096 1.486652 3.333472 21 O 2.381487 3.777288 3.570702 2.362548 3.337918 22 O 2.530581 3.419615 4.708529 3.546376 2.959990 23 O 3.548411 4.885598 3.281103 2.502413 4.516079 6 7 8 9 10 6 H 0.000000 7 C 3.148025 0.000000 8 H 3.738861 1.099366 0.000000 9 C 2.571971 1.394873 2.167346 0.000000 10 H 2.804283 2.170253 2.506187 1.099113 0.000000 11 H 2.608273 3.384354 4.302424 2.167222 2.517822 12 H 4.306918 2.162613 2.503810 3.393404 4.304019 13 C 3.575662 2.869434 3.960584 2.485306 3.465646 14 H 4.493200 3.419744 4.433132 2.940255 3.778690 15 H 3.792150 3.830657 4.929288 3.393677 4.312473 16 C 4.060576 2.490938 3.461104 2.898145 3.992665 17 H 4.463406 3.400390 4.316558 3.853298 4.950258 18 H 5.072445 2.977510 3.796215 3.475683 4.504449 19 C 3.366436 3.849135 4.634317 4.178921 5.101602 20 C 2.256533 4.154138 5.073478 3.691520 4.359750 21 O 3.362802 4.562416 5.483826 4.470416 5.324908 22 O 4.565795 4.621890 5.324127 5.170733 6.147164 23 O 2.936282 5.115157 6.054855 4.397753 4.916663 11 12 13 14 15 11 H 0.000000 12 H 4.873599 0.000000 13 C 2.202128 3.495171 0.000000 14 H 2.591253 4.180432 1.128049 0.000000 15 H 2.479229 4.179172 1.124255 1.807916 0.000000 16 C 3.509902 2.198472 1.523937 2.162121 2.186922 17 H 4.175930 2.500110 2.186533 2.904929 2.309227 18 H 4.218380 2.583333 2.169667 2.245825 2.897896 19 C 4.302304 3.112562 3.308324 4.394805 3.095629 20 C 2.779078 4.562050 2.955529 3.970685 2.476078 21 O 3.872619 4.288360 3.219258 4.256606 2.584263 22 O 5.410654 3.314277 4.085120 5.070258 3.837504 23 O 2.895840 5.716556 3.543468 4.364467 2.858947 16 17 18 19 20 16 C 0.000000 17 H 1.123135 0.000000 18 H 1.124941 1.788034 0.000000 19 C 2.851980 2.299059 3.885031 0.000000 20 C 3.575620 3.496395 4.655698 2.279627 0.000000 21 O 3.368707 2.852714 4.409876 1.411041 1.411377 22 O 3.300244 2.431825 4.128003 1.225787 3.407819 23 O 4.482645 4.422121 5.483557 3.405128 1.220090 21 22 23 21 O 0.000000 22 O 2.231286 0.000000 23 O 2.232086 4.434421 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245877 0.658442 -1.148902 2 6 0 -1.489644 1.284830 -0.093167 3 6 0 -1.218338 -1.359232 0.371000 4 6 0 0.305186 -0.749396 -1.097497 5 1 0 -0.051223 1.249347 -2.021877 6 1 0 -0.095409 -1.441913 -1.839434 7 6 0 -2.379157 0.410832 -0.716093 8 1 0 -3.087939 0.769810 -1.475942 9 6 0 -2.228739 -0.956877 -0.487146 10 1 0 -2.786304 -1.687948 -1.089396 11 1 0 -0.919703 -2.417493 0.434741 12 1 0 -1.498055 2.354755 -0.367211 13 6 0 -0.846988 -0.508037 1.529299 14 1 0 -1.540319 -0.806874 2.367442 15 1 0 0.197886 -0.737359 1.875130 16 6 0 -1.009917 0.987075 1.283381 17 1 0 -0.047572 1.526799 1.493202 18 1 0 -1.751496 1.401930 2.020570 19 6 0 1.371951 1.153569 -0.276354 20 6 0 1.449722 -1.124172 -0.225880 21 8 0 2.061452 0.048590 0.266460 22 8 0 1.785650 2.254075 0.070480 23 8 0 1.950449 -2.176821 0.134427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242558 0.8923573 0.6813332 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 471.4918396330 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.005394 -0.002145 0.020563 Ang= -2.45 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) = -0.479321065737E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011606293 -0.000987266 -0.000394677 2 6 -0.003451285 -0.002356386 0.006591230 3 6 -0.006010076 0.001666689 -0.007955262 4 6 -0.001629481 0.006412732 0.002175751 5 1 0.000728466 0.001726505 0.001187859 6 1 -0.000877001 -0.000333849 -0.000729449 7 6 0.004536551 -0.001950068 -0.000269920 8 1 -0.000679698 -0.001032305 -0.000373230 9 6 0.006773320 -0.005092495 0.002400655 10 1 0.000647165 0.000220566 -0.000008531 11 1 0.000486498 0.001097306 -0.000678947 12 1 -0.000925480 -0.000502374 -0.001774732 13 6 -0.001057407 0.004790845 0.004273407 14 1 -0.001705477 0.001122106 -0.000270423 15 1 0.000501356 -0.001004115 0.000118164 16 6 -0.000189784 0.003614015 -0.002939829 17 1 -0.000136325 0.001038740 0.000730118 18 1 0.001675855 -0.000679964 0.000414255 19 6 -0.000555415 -0.001835354 0.004491858 20 6 -0.000088309 -0.003132164 0.001377735 21 8 0.004400406 -0.004228429 0.001425089 22 8 0.008786211 0.000173394 -0.008595738 23 8 0.000376204 0.001271872 -0.001195382 ------------------------------------------------------------------- Cartesian Forces: Max 0.011606293 RMS 0.003336032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011147701 RMS 0.001800575 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06487 -0.00448 0.00906 0.01083 0.01485 Eigenvalues --- 0.01751 0.01949 0.02084 0.02377 0.02738 Eigenvalues --- 0.02755 0.03198 0.03348 0.03532 0.03883 Eigenvalues --- 0.04656 0.05007 0.05318 0.05755 0.06194 Eigenvalues --- 0.06815 0.07040 0.07210 0.07410 0.08107 Eigenvalues --- 0.08172 0.09848 0.10260 0.10819 0.11119 Eigenvalues --- 0.11602 0.12183 0.13501 0.15317 0.15742 Eigenvalues --- 0.16059 0.17323 0.20362 0.21673 0.24981 Eigenvalues --- 0.26452 0.26683 0.29392 0.31597 0.32945 Eigenvalues --- 0.33829 0.34205 0.34300 0.34348 0.34373 Eigenvalues --- 0.34531 0.35278 0.35790 0.35819 0.36276 Eigenvalues --- 0.38717 0.40149 0.41251 0.50339 0.68996 Eigenvalues --- 0.75328 0.88006 1.093831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D30 1 0.52943 0.50380 0.17613 -0.16710 0.14850 D23 D36 R2 D60 D29 1 -0.14707 -0.14591 -0.14255 0.13444 0.13290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.14877 0.52943 -0.00150 -0.06487 2 R2 -0.02136 -0.14255 0.00051 -0.00448 3 R3 0.00808 -0.00729 -0.00119 0.00906 4 R4 -0.01045 0.00821 -0.00003 0.01083 5 R5 0.05066 -0.10411 -0.00012 0.01485 6 R6 0.00635 -0.00177 0.00059 0.01751 7 R7 -0.00386 -0.00755 0.00110 0.01949 8 R8 -0.13528 0.50380 -0.00033 0.02084 9 R9 0.02927 -0.10610 0.00059 0.02377 10 R10 0.00672 -0.00060 0.00060 0.02738 11 R11 0.02507 -0.01504 -0.00090 0.02755 12 R12 0.00857 -0.00938 -0.00058 0.03198 13 R13 -0.00183 0.00358 0.00017 0.03348 14 R14 0.00151 0.00015 -0.00006 0.03532 15 R15 -0.02674 0.09856 -0.00078 0.03883 16 R16 0.00154 0.00262 -0.00048 0.04656 17 R17 0.00377 0.00061 0.00117 0.05007 18 R18 0.01175 0.01097 0.00036 0.05318 19 R19 -0.01038 0.01966 -0.00012 0.05755 20 R20 0.43715 0.06280 0.00014 0.06194 21 R21 0.00435 0.00383 0.00123 0.06815 22 R22 0.00446 -0.01277 -0.00049 0.07040 23 R23 -0.00754 -0.00236 0.00106 0.07210 24 R24 -0.01313 0.00865 -0.00030 0.07410 25 R25 -0.01236 -0.01139 -0.00261 0.08107 26 R26 -0.00379 -0.00621 0.00017 0.08172 27 A1 -0.04898 0.00826 0.00165 0.09848 28 A2 0.05979 -0.09194 -0.00236 0.10260 29 A3 0.04678 -0.06139 -0.00276 0.10819 30 A4 -0.00767 0.04715 -0.00078 0.11119 31 A5 0.01626 0.02071 -0.00097 0.11602 32 A6 -0.04603 0.02068 0.00237 0.12183 33 A7 0.02726 -0.09731 -0.00194 0.13501 34 A8 -0.01029 -0.02854 -0.00143 0.15317 35 A9 -0.00145 -0.02045 -0.00013 0.15742 36 A10 0.02443 0.01123 0.00124 0.16059 37 A11 -0.06986 0.04893 -0.00091 0.17323 38 A12 0.03706 0.00988 0.00176 0.20362 39 A13 0.00256 -0.04806 0.00111 0.21673 40 A14 0.07097 -0.04189 0.00046 0.24981 41 A15 0.01311 -0.04151 -0.00942 0.26452 42 A16 -0.00610 0.01593 -0.00157 0.26683 43 A17 -0.02061 0.03165 -0.00419 0.29392 44 A18 -0.00412 -0.00022 -0.00205 0.31597 45 A19 0.08827 -0.02846 0.00546 0.32945 46 A20 -0.01590 0.03544 -0.00128 0.33829 47 A21 -0.00894 0.01384 0.00142 0.34205 48 A22 0.00286 -0.06461 -0.00024 0.34300 49 A23 0.01833 -0.04859 -0.00079 0.34348 50 A24 -0.02040 0.01008 -0.00205 0.34373 51 A25 -0.02882 0.01561 0.00032 0.34531 52 A26 0.02282 0.01741 -0.00202 0.35278 53 A27 0.01021 -0.03063 -0.00221 0.35790 54 A28 -0.00366 0.01572 -0.00081 0.35819 55 A29 -0.00520 0.02217 0.00579 0.36276 56 A30 0.01024 -0.03650 0.00054 0.38717 57 A31 0.01119 -0.00382 -0.00144 0.40149 58 A32 0.01949 -0.00286 0.00890 0.41251 59 A33 -0.05279 0.02753 0.00018 0.50339 60 A34 -0.01406 -0.00134 0.00681 0.68996 61 A35 0.01977 -0.02863 -0.01292 0.75328 62 A36 0.01823 0.00592 0.00150 0.88006 63 A37 -0.05575 0.03240 -0.00087 1.09383 64 A38 0.07473 -0.00244 0.000001000.00000 65 A39 0.05623 -0.00426 0.000001000.00000 66 A40 0.04877 -0.01368 0.000001000.00000 67 A41 0.05859 0.00391 0.000001000.00000 68 A42 0.07694 0.04002 0.000001000.00000 69 A43 -0.34078 -0.02434 0.000001000.00000 70 A44 -0.01407 -0.01066 0.000001000.00000 71 A45 0.02728 0.01383 0.000001000.00000 72 A46 -0.01276 -0.00274 0.000001000.00000 73 A47 -0.00097 -0.00062 0.000001000.00000 74 A48 0.00756 -0.00306 0.000001000.00000 75 A49 -0.00660 0.00365 0.000001000.00000 76 A50 0.00749 -0.02214 0.000001000.00000 77 A51 -0.01318 0.01405 0.000001000.00000 78 D1 0.02031 -0.02497 0.000001000.00000 79 D2 -0.01007 -0.00350 0.000001000.00000 80 D3 -0.04585 -0.00143 0.000001000.00000 81 D4 0.02402 -0.01061 0.000001000.00000 82 D5 -0.00636 0.01086 0.000001000.00000 83 D6 -0.04214 0.01293 0.000001000.00000 84 D7 -0.00005 -0.02397 0.000001000.00000 85 D8 -0.03043 -0.00250 0.000001000.00000 86 D9 -0.06621 -0.00043 0.000001000.00000 87 D10 -0.00540 0.02538 0.000001000.00000 88 D11 0.06405 -0.06735 0.000001000.00000 89 D12 -0.05559 0.08495 0.000001000.00000 90 D13 -0.04099 0.11656 0.000001000.00000 91 D14 0.02846 0.02383 0.000001000.00000 92 D15 -0.09118 0.17613 0.000001000.00000 93 D16 0.03426 -0.03139 0.000001000.00000 94 D17 0.10371 -0.12411 0.000001000.00000 95 D18 -0.01593 0.02818 0.000001000.00000 96 D19 -0.01676 -0.00775 0.000001000.00000 97 D20 -0.03703 -0.02778 0.000001000.00000 98 D21 0.01201 0.00063 0.000001000.00000 99 D22 -0.00827 -0.01939 0.000001000.00000 100 D23 0.06762 -0.14707 0.000001000.00000 101 D24 0.04734 -0.16710 0.000001000.00000 102 D25 -0.02799 0.06175 0.000001000.00000 103 D26 0.00517 0.07735 0.000001000.00000 104 D27 -0.01674 -0.02879 0.000001000.00000 105 D28 0.01642 -0.01319 0.000001000.00000 106 D29 -0.02552 0.13290 0.000001000.00000 107 D30 0.00764 0.14850 0.000001000.00000 108 D31 -0.03891 0.00783 0.000001000.00000 109 D32 0.13448 0.00796 0.000001000.00000 110 D33 -0.21623 -0.03154 0.000001000.00000 111 D34 -0.02611 -0.10653 0.000001000.00000 112 D35 0.14728 -0.10641 0.000001000.00000 113 D36 -0.20343 -0.14591 0.000001000.00000 114 D37 -0.03632 0.04834 0.000001000.00000 115 D38 0.13706 0.04847 0.000001000.00000 116 D39 -0.21365 0.00896 0.000001000.00000 117 D40 -0.00925 0.00325 0.000001000.00000 118 D41 -0.01587 -0.00285 0.000001000.00000 119 D42 0.00303 -0.00306 0.000001000.00000 120 D43 -0.00906 0.00888 0.000001000.00000 121 D44 -0.01569 0.00278 0.000001000.00000 122 D45 0.00321 0.00256 0.000001000.00000 123 D46 0.00964 -0.01292 0.000001000.00000 124 D47 0.00302 -0.01902 0.000001000.00000 125 D48 0.02192 -0.01924 0.000001000.00000 126 D49 0.07535 -0.02958 0.000001000.00000 127 D50 0.08570 -0.02374 0.000001000.00000 128 D51 -0.00855 0.04689 0.000001000.00000 129 D52 0.00180 0.05274 0.000001000.00000 130 D53 0.08914 -0.10184 0.000001000.00000 131 D54 0.09949 -0.09600 0.000001000.00000 132 D55 -0.09727 0.03865 0.000001000.00000 133 D56 -0.09796 0.03351 0.000001000.00000 134 D57 -0.09887 0.06082 0.000001000.00000 135 D58 -0.10276 0.11226 0.000001000.00000 136 D59 -0.10344 0.10713 0.000001000.00000 137 D60 -0.10436 0.13444 0.000001000.00000 138 D61 -0.00946 -0.03239 0.000001000.00000 139 D62 -0.01015 -0.03753 0.000001000.00000 140 D63 -0.01106 -0.01021 0.000001000.00000 141 D64 0.01507 -0.04839 0.000001000.00000 142 D65 0.01953 -0.03362 0.000001000.00000 143 D66 -0.08399 -0.00303 0.000001000.00000 144 D67 -0.07953 0.01174 0.000001000.00000 145 D68 -0.09631 0.10189 0.000001000.00000 146 D69 -0.09185 0.11666 0.000001000.00000 147 D70 -0.01453 -0.04564 0.000001000.00000 148 D71 -0.02329 -0.05728 0.000001000.00000 149 D72 0.01488 -0.02613 0.000001000.00000 150 D73 0.00613 -0.03777 0.000001000.00000 151 D74 -0.05024 0.02473 0.000001000.00000 152 D75 -0.03493 0.01799 0.000001000.00000 153 D76 -0.00972 -0.01379 0.000001000.00000 154 D77 0.05650 -0.02661 0.000001000.00000 155 D78 -0.11519 -0.02221 0.000001000.00000 156 D79 0.21832 -0.01815 0.000001000.00000 157 D80 0.06119 -0.01909 0.000001000.00000 158 D81 -0.11051 -0.01468 0.000001000.00000 159 D82 0.22300 -0.01063 0.000001000.00000 160 D83 0.05646 -0.00409 0.000001000.00000 161 D84 -0.11524 0.00031 0.000001000.00000 162 D85 0.21827 0.00436 0.000001000.00000 163 D86 0.10225 -0.06995 0.000001000.00000 164 D87 -0.00260 -0.03083 0.000001000.00000 165 D88 0.01396 -0.01488 0.000001000.00000 166 D89 0.01960 0.00780 0.000001000.00000 167 D90 -0.00163 -0.01305 0.000001000.00000 168 D91 -0.00745 0.04868 0.000001000.00000 169 D92 -0.01094 0.03706 0.000001000.00000 RFO step: Lambda0=3.472878135D-05 Lambda=-4.57336822D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.03265481 RMS(Int)= 0.00537503 Iteration 2 RMS(Cart)= 0.00521770 RMS(Int)= 0.00032709 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00032695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01716 0.00092 0.00000 0.00844 0.00876 4.02592 R2 2.66456 0.00241 0.00000 0.00128 0.00121 2.66577 R3 2.06968 -0.00113 0.00000 -0.00276 -0.00276 2.06692 R4 2.85000 -0.01027 0.00000 -0.04185 -0.04221 2.80779 R5 2.63422 0.00456 0.00000 -0.00031 -0.00037 2.63385 R6 2.08719 -0.00059 0.00000 -0.00031 -0.00031 2.08688 R7 2.81162 0.00338 0.00000 0.00868 0.00919 2.82080 R8 4.16148 -0.00021 0.00000 0.01032 0.00993 4.17141 R9 2.61794 0.00987 0.00000 0.03237 0.03238 2.65033 R10 2.08141 0.00118 0.00000 0.00385 0.00385 2.08526 R11 2.80552 0.00438 0.00000 0.01594 0.01624 2.82176 R12 2.06190 -0.00013 0.00000 -0.00100 -0.00100 2.06090 R13 2.80937 -0.00394 0.00000 -0.01328 -0.01350 2.79586 R14 2.07750 0.00016 0.00000 0.00069 0.00069 2.07819 R15 2.63593 0.00160 0.00000 0.01065 0.01060 2.64653 R16 2.07702 0.00053 0.00000 0.00183 0.00183 2.07885 R17 2.13170 0.00013 0.00000 0.00393 0.00393 2.13563 R18 2.12453 -0.00085 0.00000 0.00052 0.00100 2.12553 R19 2.87982 0.00058 0.00000 0.00862 0.00876 2.88859 R20 7.25183 0.00019 0.00000 0.27765 0.27776 7.52960 R21 2.12242 0.00001 0.00000 0.00050 0.00050 2.12291 R22 2.12583 0.00050 0.00000 -0.00188 -0.00188 2.12395 R23 2.66648 -0.00382 0.00000 -0.01091 -0.01090 2.65558 R24 2.31640 -0.01115 0.00000 -0.01753 -0.01807 2.29833 R25 2.66712 -0.00216 0.00000 -0.00711 -0.00745 2.65966 R26 2.30564 0.00165 0.00000 0.00092 0.00092 2.30656 A1 1.88645 -0.00031 0.00000 0.00066 0.00032 1.88678 A2 1.58620 -0.00087 0.00000 0.01503 0.01522 1.60142 A3 1.79827 0.00090 0.00000 -0.01099 -0.01070 1.78757 A4 2.18849 0.00087 0.00000 0.00238 0.00246 2.19095 A5 1.84969 0.00033 0.00000 0.00273 0.00250 1.85219 A6 2.07895 -0.00099 0.00000 -0.00971 -0.00969 2.06926 A7 1.68533 -0.00032 0.00000 -0.00854 -0.00889 1.67644 A8 1.74004 -0.00057 0.00000 0.00533 0.00535 1.74539 A9 1.70851 0.00012 0.00000 0.00010 0.00057 1.70908 A10 2.08475 -0.00065 0.00000 -0.01130 -0.01121 2.07354 A11 2.08716 -0.00020 0.00000 0.01060 0.01035 2.09751 A12 2.01072 0.00121 0.00000 0.00239 0.00248 2.01320 A13 1.58188 -0.00102 0.00000 -0.00420 -0.00441 1.57747 A14 1.68815 0.00066 0.00000 -0.01851 -0.01857 1.66958 A15 1.76038 0.00051 0.00000 0.01492 0.01540 1.77578 A16 2.10906 0.00037 0.00000 0.01138 0.01130 2.12036 A17 2.09347 -0.00047 0.00000 -0.01131 -0.01144 2.08203 A18 2.02406 0.00006 0.00000 0.00289 0.00305 2.02711 A19 1.84596 0.00134 0.00000 0.00730 0.00716 1.85312 A20 2.20616 0.00026 0.00000 0.00019 0.00033 2.20649 A21 1.88122 -0.00054 0.00000 -0.00025 -0.00033 1.88089 A22 1.59448 -0.00096 0.00000 0.00109 0.00111 1.59559 A23 1.64270 0.00088 0.00000 -0.00746 -0.00747 1.63524 A24 2.11920 -0.00018 0.00000 -0.00065 -0.00067 2.11852 A25 2.11243 -0.00057 0.00000 -0.00129 -0.00121 2.11123 A26 2.06305 -0.00008 0.00000 0.00144 0.00128 2.06434 A27 2.09803 0.00061 0.00000 0.00017 0.00024 2.09826 A28 2.05454 -0.00062 0.00000 -0.00336 -0.00345 2.05110 A29 2.11323 0.00033 0.00000 0.00694 0.00697 2.12020 A30 2.10314 0.00025 0.00000 -0.00332 -0.00328 2.09985 A31 1.84841 0.00153 0.00000 -0.00525 -0.00564 1.84278 A32 1.93426 -0.00050 0.00000 0.00863 0.00954 1.94381 A33 1.99309 -0.00091 0.00000 -0.00289 -0.00369 1.98941 A34 1.86360 -0.00012 0.00000 0.00494 0.00468 1.86828 A35 1.89030 -0.00001 0.00000 -0.01009 -0.00954 1.88075 A36 1.92743 0.00013 0.00000 0.00421 0.00406 1.93149 A37 1.65176 -0.00168 0.00000 -0.06834 -0.06771 1.58404 A38 1.96071 0.00209 0.00000 0.00457 0.00395 1.96467 A39 1.93151 -0.00038 0.00000 -0.00081 -0.00046 1.93105 A40 1.89646 -0.00118 0.00000 0.00393 0.00387 1.90033 A41 1.92805 -0.00122 0.00000 -0.00131 -0.00127 1.92678 A42 1.90343 0.00016 0.00000 0.00794 0.00822 1.91166 A43 1.83921 0.00042 0.00000 -0.01529 -0.01536 1.82385 A44 1.90744 0.00067 0.00000 0.00307 0.00302 1.91047 A45 2.36092 -0.00196 0.00000 -0.00632 -0.00568 2.35524 A46 2.01451 0.00131 0.00000 0.00380 0.00297 2.01747 A47 1.90576 -0.00208 0.00000 -0.00856 -0.00896 1.89679 A48 2.35547 0.00038 0.00000 0.00236 0.00245 2.35792 A49 2.02195 0.00170 0.00000 0.00614 0.00624 2.02819 A50 1.88043 0.00162 0.00000 0.00394 0.00377 1.88420 A51 0.78635 0.00110 0.00000 -0.00652 -0.00704 0.77931 D1 -0.85689 -0.00141 0.00000 -0.03485 -0.03500 -0.89189 D2 -2.97653 -0.00050 0.00000 -0.02203 -0.02218 -2.99871 D3 1.25803 -0.00166 0.00000 -0.02585 -0.02624 1.23178 D4 1.37549 -0.00092 0.00000 -0.02568 -0.02563 1.34986 D5 -0.74415 -0.00002 0.00000 -0.01286 -0.01281 -0.75696 D6 -2.79278 -0.00117 0.00000 -0.01668 -0.01687 -2.80965 D7 -2.80977 -0.00205 0.00000 -0.03327 -0.03318 -2.84295 D8 1.35378 -0.00115 0.00000 -0.02045 -0.02036 1.33342 D9 -0.69485 -0.00230 0.00000 -0.02427 -0.02443 -0.71928 D10 -0.18780 -0.00015 0.00000 0.02984 0.02993 -0.15787 D11 1.62407 -0.00018 0.00000 0.03743 0.03753 1.66160 D12 -1.92838 -0.00144 0.00000 0.03544 0.03562 -1.89276 D13 -2.01323 0.00081 0.00000 0.00802 0.00799 -2.00524 D14 -0.20136 0.00078 0.00000 0.01561 0.01559 -0.18577 D15 2.52937 -0.00048 0.00000 0.01362 0.01368 2.54305 D16 1.73022 0.00089 0.00000 0.01890 0.01907 1.74929 D17 -2.74109 0.00085 0.00000 0.02649 0.02666 -2.71443 D18 -0.01036 -0.00040 0.00000 0.02450 0.02476 0.01440 D19 1.97795 0.00047 0.00000 -0.00391 -0.00437 1.97359 D20 -1.13449 -0.00042 0.00000 -0.02962 -0.03018 -1.16466 D21 -0.00190 0.00033 0.00000 -0.00114 -0.00125 -0.00315 D22 -3.11434 -0.00057 0.00000 -0.02685 -0.02706 -3.14140 D23 -2.58688 -0.00033 0.00000 0.00430 0.00429 -2.58259 D24 0.58387 -0.00123 0.00000 -0.02141 -0.02152 0.56234 D25 -1.83269 0.00064 0.00000 0.00239 0.00243 -1.83026 D26 1.16020 0.00032 0.00000 0.00486 0.00488 1.16507 D27 0.00076 -0.00041 0.00000 0.00036 0.00037 0.00113 D28 2.99365 -0.00073 0.00000 0.00283 0.00282 2.99646 D29 2.65357 0.00074 0.00000 0.00483 0.00469 2.65826 D30 -0.63673 0.00042 0.00000 0.00731 0.00713 -0.62960 D31 -1.18069 0.00076 0.00000 -0.03548 -0.03511 -1.21580 D32 0.98342 0.00041 0.00000 -0.03445 -0.03422 0.94920 D33 2.99489 0.00003 0.00000 -0.05102 -0.05070 2.94419 D34 0.60307 0.00041 0.00000 -0.04268 -0.04255 0.56052 D35 2.76718 0.00006 0.00000 -0.04166 -0.04166 2.72553 D36 -1.50453 -0.00032 0.00000 -0.05823 -0.05814 -1.56268 D37 -3.00744 0.00103 0.00000 -0.04222 -0.04217 -3.04961 D38 -0.84333 0.00068 0.00000 -0.04120 -0.04128 -0.88461 D39 1.16814 0.00029 0.00000 -0.05777 -0.05776 1.11037 D40 1.20273 -0.00021 0.00000 -0.02630 -0.02612 1.17661 D41 -1.04132 -0.00046 0.00000 -0.02879 -0.02877 -1.07009 D42 3.11891 -0.00025 0.00000 -0.02770 -0.02767 3.09124 D43 -2.96569 0.00007 0.00000 -0.01697 -0.01673 -2.98242 D44 1.07344 -0.00018 0.00000 -0.01946 -0.01938 1.05407 D45 -1.04951 0.00003 0.00000 -0.01837 -0.01828 -1.06779 D46 -0.90380 0.00045 0.00000 -0.01562 -0.01528 -0.91908 D47 3.13534 0.00019 0.00000 -0.01811 -0.01793 3.11741 D48 1.01239 0.00040 0.00000 -0.01702 -0.01683 0.99555 D49 -1.21116 0.00045 0.00000 -0.00245 -0.00262 -1.21378 D50 1.76353 0.00019 0.00000 -0.00110 -0.00136 1.76218 D51 -2.92544 0.00025 0.00000 0.02061 0.02083 -2.90461 D52 0.04925 -0.00001 0.00000 0.02197 0.02210 0.07135 D53 0.58544 0.00037 0.00000 0.01078 0.01100 0.59644 D54 -2.72306 0.00011 0.00000 0.01213 0.01227 -2.71079 D55 -3.07522 -0.00070 0.00000 -0.06452 -0.06455 -3.13977 D56 -1.06047 -0.00023 0.00000 -0.05733 -0.05745 -1.11792 D57 1.12955 -0.00118 0.00000 -0.04683 -0.04698 1.08258 D58 1.51328 0.00033 0.00000 -0.06557 -0.06543 1.44785 D59 -2.75516 0.00080 0.00000 -0.05838 -0.05833 -2.81349 D60 -0.56514 -0.00016 0.00000 -0.04787 -0.04785 -0.61299 D61 -1.27637 0.00037 0.00000 -0.07688 -0.07666 -1.35303 D62 0.73837 0.00083 0.00000 -0.06969 -0.06955 0.66882 D63 2.92840 -0.00012 0.00000 -0.05918 -0.05908 2.86932 D64 0.01950 0.00032 0.00000 -0.04065 -0.04062 -0.02112 D65 -3.11853 0.00061 0.00000 -0.01700 -0.01707 -3.13559 D66 -1.86564 -0.00134 0.00000 -0.04569 -0.04550 -1.91114 D67 1.27952 -0.00104 0.00000 -0.02204 -0.02195 1.25757 D68 2.77487 -0.00073 0.00000 -0.04229 -0.04213 2.73274 D69 -0.36316 -0.00044 0.00000 -0.01864 -0.01858 -0.38174 D70 0.02359 -0.00025 0.00000 0.00771 0.00764 0.03123 D71 -2.95211 0.00000 0.00000 0.00534 0.00536 -2.94675 D72 3.01775 -0.00067 0.00000 0.01003 0.00994 3.02768 D73 0.04205 -0.00042 0.00000 0.00766 0.00765 0.04970 D74 1.73771 -0.00371 0.00000 -0.02608 -0.02473 1.71298 D75 -2.54022 -0.00222 0.00000 -0.02514 -0.02387 -2.56408 D76 -0.48872 -0.00223 0.00000 -0.03208 -0.03039 -0.51911 D77 -0.01865 0.00015 0.00000 0.06310 0.06297 0.04432 D78 -2.18469 0.00004 0.00000 0.06181 0.06164 -2.12304 D79 2.08493 0.00012 0.00000 0.07638 0.07614 2.16107 D80 -2.07323 -0.00120 0.00000 0.07832 0.07861 -1.99462 D81 2.04392 -0.00131 0.00000 0.07703 0.07727 2.12120 D82 0.03035 -0.00123 0.00000 0.09161 0.09178 0.12213 D83 2.17497 -0.00113 0.00000 0.07591 0.07630 2.25127 D84 0.00894 -0.00124 0.00000 0.07462 0.07497 0.08391 D85 -2.00463 -0.00115 0.00000 0.08920 0.08947 -1.91516 D86 -1.34136 -0.00034 0.00000 0.02601 0.02533 -1.31602 D87 0.01399 -0.00010 0.00000 -0.02394 -0.02401 -0.01002 D88 3.13287 0.00054 0.00000 -0.00410 -0.00392 3.12895 D89 2.00402 0.00017 0.00000 0.01342 0.01270 2.01672 D90 -1.10710 -0.00075 0.00000 -0.01343 -0.01428 -1.12138 D91 -0.02047 -0.00013 0.00000 0.03938 0.03940 0.01893 D92 3.11832 -0.00037 0.00000 0.02078 0.02087 3.13919 Item Value Threshold Converged? Maximum Force 0.011148 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.188835 0.001800 NO RMS Displacement 0.034788 0.001200 NO Predicted change in Energy=-1.481293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323210 -0.676821 0.752570 2 6 0 0.666759 0.098010 2.472540 3 6 0 1.189110 1.816270 0.444229 4 6 0 0.064411 0.096384 -0.361828 5 1 0 0.018944 -1.692337 0.971630 6 1 0 0.867325 -0.134898 -1.062690 7 6 0 1.947123 0.088487 1.921925 8 1 0 2.683024 -0.674729 2.214087 9 6 0 2.219113 0.959927 0.859867 10 1 0 3.149084 0.856886 0.281326 11 1 0 1.246705 2.365914 -0.510876 12 1 0 0.400083 -0.676927 3.212744 13 6 0 0.234204 2.355976 1.457417 14 1 0 0.750488 3.251375 1.914474 15 1 0 -0.708970 2.731066 0.972787 16 6 0 -0.091404 1.378750 2.586818 17 1 0 -1.196724 1.182306 2.628074 18 1 0 0.146817 1.855375 3.576431 19 6 0 -1.743811 -0.332818 1.019426 20 6 0 -1.095803 0.921483 -0.764390 21 8 0 -2.177457 0.623299 0.085301 22 8 0 -2.573536 -0.682533 1.837020 23 8 0 -1.310283 1.741803 -1.642390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130423 0.000000 3 C 2.932182 2.709118 0.000000 4 C 1.410666 2.897666 2.207415 0.000000 5 H 1.093769 2.424405 3.736009 2.231524 0.000000 6 H 2.237458 3.548567 2.486244 1.090582 2.698856 7 C 2.665990 1.393772 2.396540 2.959763 2.791464 8 H 3.342676 2.174684 3.401360 3.753277 3.110715 9 C 3.025535 2.398629 1.402493 2.623163 3.447860 10 H 3.825069 3.396948 2.188253 3.241483 4.095465 11 H 3.649543 3.792163 1.103472 2.563357 4.491617 12 H 2.564295 1.104330 3.808316 3.672635 2.489762 13 C 3.163128 2.513164 1.493211 2.905897 4.083034 14 H 4.234805 3.203461 2.100842 3.950470 5.085706 15 H 3.436714 3.327893 2.172311 3.053009 4.482896 16 C 2.764702 1.492704 2.534133 3.219201 3.471684 17 H 2.781528 2.161587 3.295951 3.421870 3.533444 18 H 3.821928 2.139450 3.301302 4.314014 4.403135 19 C 1.485819 2.847455 3.681231 2.315544 2.226631 20 C 2.335090 3.776566 2.735367 1.479507 3.329938 21 O 2.360888 3.750254 3.589678 2.345962 3.312390 22 O 2.498006 3.393029 4.726669 3.521422 2.913685 23 O 3.543993 4.852155 3.256761 2.497404 4.515890 6 7 8 9 10 6 H 0.000000 7 C 3.181791 0.000000 8 H 3.784897 1.099731 0.000000 9 C 2.592720 1.400484 2.172838 0.000000 10 H 2.827797 2.174100 2.509705 1.100078 0.000000 11 H 2.588917 3.405258 4.328272 2.191190 2.554172 12 H 4.334910 2.155321 2.491816 3.394731 4.301489 13 C 3.599477 2.879473 3.969187 2.499177 3.482383 14 H 4.510432 3.381694 4.386201 2.918868 3.762182 15 H 3.852482 3.865089 4.964462 3.423939 4.344566 16 C 4.065612 2.502490 3.471766 2.914836 4.011035 17 H 4.429115 3.402772 4.321158 3.852785 4.949664 18 H 5.099192 3.016684 3.832721 3.532133 4.568184 19 C 3.345506 3.822957 4.597933 4.171501 5.089264 20 C 2.249177 4.143619 5.069394 3.691661 4.372272 21 O 3.341174 4.546578 5.462681 4.476952 5.335263 22 O 4.532962 4.586725 5.270073 5.159651 6.126857 23 O 2.932582 5.103773 6.054630 4.396505 4.936569 11 12 13 14 15 11 H 0.000000 12 H 4.882724 0.000000 13 C 2.213466 3.508161 0.000000 14 H 2.629181 4.152090 1.130128 0.000000 15 H 2.481785 4.226324 1.124782 1.813150 0.000000 16 C 3.515784 2.204348 1.528574 2.160453 2.194366 17 H 4.150214 2.519599 2.189861 2.929489 2.318735 18 H 4.263388 2.570790 2.179096 2.252851 2.877180 19 C 4.309080 3.086314 3.366599 4.457474 3.234262 20 C 2.763693 4.539844 2.960256 4.001687 2.538112 21 O 3.888062 4.256195 3.271235 4.338838 2.717861 22 O 5.422167 3.276440 4.154521 5.150803 3.984491 23 O 2.864966 5.687524 3.517308 4.379140 2.859960 16 17 18 19 20 16 C 0.000000 17 H 1.123398 0.000000 18 H 1.123946 1.776937 0.000000 19 C 2.848970 2.276544 3.860173 0.000000 20 C 3.528244 3.403972 4.610747 2.274903 0.000000 21 O 3.343637 2.782089 4.371298 1.405275 1.407432 22 O 3.312411 2.449287 4.106927 1.216226 3.394687 23 O 4.416297 4.308456 5.419606 3.402538 1.220578 21 22 23 21 O 0.000000 22 O 2.220495 0.000000 23 O 2.233374 4.424874 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270423 0.686094 -1.130329 2 6 0 -1.447652 1.313304 -0.037842 3 6 0 -1.248790 -1.365801 0.311687 4 6 0 0.310074 -0.723912 -1.113305 5 1 0 -0.008410 1.303841 -1.988798 6 1 0 -0.079485 -1.391975 -1.882269 7 6 0 -2.355618 0.497707 -0.710896 8 1 0 -3.048440 0.916367 -1.455294 9 6 0 -2.246744 -0.889341 -0.550901 10 1 0 -2.817941 -1.569639 -1.199825 11 1 0 -0.955519 -2.429538 0.321935 12 1 0 -1.434466 2.394232 -0.263595 13 6 0 -0.894392 -0.573838 1.526955 14 1 0 -1.660070 -0.857644 2.308225 15 1 0 0.113114 -0.870072 1.929835 16 6 0 -0.971571 0.939589 1.326654 17 1 0 0.023366 1.414367 1.542774 18 1 0 -1.667232 1.384516 2.089118 19 6 0 1.385844 1.140765 -0.260404 20 6 0 1.422674 -1.133614 -0.228315 21 8 0 2.061066 0.022632 0.257911 22 8 0 1.818748 2.223181 0.086261 23 8 0 1.893886 -2.200833 0.130587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204629 0.8943414 0.6842834 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 471.5553517361 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.013599 0.002636 0.009616 Ang= -1.93 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) = -0.476349519348E-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 0.002955376 -0.004759339 -0.002345736 2 6 -0.004341027 0.000907659 0.005708432 3 6 0.001801902 -0.009325384 0.001147375 4 6 0.007347318 0.006027035 0.003195894 5 1 0.002938588 0.000678661 0.001401905 6 1 0.000011740 -0.000305969 -0.000516667 7 6 0.004875141 0.005136949 -0.006350244 8 1 -0.000857450 -0.000660579 -0.000801321 9 6 -0.008073567 0.001968744 0.001968643 10 1 -0.001247741 0.001000385 0.000155911 11 1 0.001694975 0.000099258 0.001953798 12 1 -0.002061457 -0.000332220 -0.001745302 13 6 0.004665527 -0.000185878 0.003746531 14 1 -0.002426836 0.000513718 -0.001433582 15 1 0.001786754 -0.002514714 -0.000038458 16 6 0.001184340 0.001568461 -0.005845980 17 1 -0.000109690 0.000784096 0.000051223 18 1 0.003162383 -0.000033611 0.000101090 19 6 0.000418833 0.000326037 -0.002471653 20 6 -0.002270712 -0.001987595 -0.003962426 21 8 -0.003451846 0.004588982 -0.001231499 22 8 -0.008072465 -0.005234211 0.007757069 23 8 0.000069915 0.001739516 -0.000445003 ------------------------------------------------------------------- Cartesian Forces: Max 0.009325384 RMS 0.003401672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009364425 RMS 0.001726344 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06470 -0.00452 0.00879 0.01084 0.01470 Eigenvalues --- 0.01822 0.01955 0.02157 0.02392 0.02751 Eigenvalues --- 0.02765 0.03214 0.03353 0.03538 0.03892 Eigenvalues --- 0.04658 0.04988 0.05408 0.05718 0.06200 Eigenvalues --- 0.06841 0.06973 0.07229 0.07417 0.08112 Eigenvalues --- 0.08203 0.09836 0.10245 0.10794 0.11171 Eigenvalues --- 0.11663 0.12108 0.13481 0.15325 0.15746 Eigenvalues --- 0.16065 0.17208 0.20360 0.21728 0.24972 Eigenvalues --- 0.26710 0.26831 0.29405 0.31646 0.33126 Eigenvalues --- 0.33851 0.34213 0.34300 0.34349 0.34401 Eigenvalues --- 0.34535 0.35281 0.35802 0.35823 0.36510 Eigenvalues --- 0.38866 0.40166 0.42126 0.50353 0.69027 Eigenvalues --- 0.75875 0.88008 1.091981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D30 1 0.52955 0.50327 0.17586 -0.16581 0.14892 D23 D36 R2 D60 D29 1 -0.14675 -0.14384 -0.14284 0.13517 0.13367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15341 0.52955 -0.00127 -0.06470 2 R2 -0.01791 -0.14284 0.00043 -0.00452 3 R3 0.00843 -0.00718 -0.00096 0.00879 4 R4 -0.00708 0.01032 -0.00027 0.01084 5 R5 0.05093 -0.10411 -0.00025 0.01470 6 R6 0.00637 -0.00182 -0.00102 0.01822 7 R7 -0.00419 -0.00856 0.00031 0.01955 8 R8 -0.14376 0.50327 0.00157 0.02157 9 R9 0.02915 -0.10815 0.00087 0.02392 10 R10 0.00649 -0.00086 0.00090 0.02751 11 R11 0.02521 -0.01516 0.00073 0.02765 12 R12 0.00885 -0.00929 -0.00129 0.03214 13 R13 -0.00056 0.00427 -0.00064 0.03353 14 R14 0.00128 0.00011 -0.00013 0.03538 15 R15 -0.02593 0.09752 -0.00010 0.03892 16 R16 0.00123 0.00247 -0.00073 0.04658 17 R17 0.00317 0.00038 0.00146 0.04988 18 R18 0.01139 0.01110 0.00008 0.05408 19 R19 -0.01196 0.01908 -0.00166 0.05718 20 R20 0.40883 0.05184 -0.00110 0.06200 21 R21 0.00407 0.00384 0.00042 0.06841 22 R22 0.00433 -0.01299 -0.00096 0.06973 23 R23 -0.00702 -0.00160 0.00077 0.07229 24 R24 -0.01218 0.00951 -0.00039 0.07417 25 R25 -0.01242 -0.01095 -0.00154 0.08112 26 R26 -0.00370 -0.00619 0.00155 0.08203 27 A1 -0.04708 0.00791 -0.00204 0.09836 28 A2 0.05960 -0.09386 -0.00176 0.10245 29 A3 0.04849 -0.06069 -0.00432 0.10794 30 A4 -0.00930 0.04837 -0.00106 0.11171 31 A5 0.01440 0.02050 0.00058 0.11663 32 A6 -0.04452 0.02162 0.00106 0.12108 33 A7 0.02803 -0.09690 -0.00100 0.13481 34 A8 -0.00859 -0.02920 0.00159 0.15325 35 A9 0.00113 -0.02043 -0.00031 0.15746 36 A10 0.02473 0.01126 0.00196 0.16065 37 A11 -0.07213 0.04816 -0.00183 0.17208 38 A12 0.03660 0.01011 -0.00069 0.20360 39 A13 0.00456 -0.04841 -0.00157 0.21728 40 A14 0.07028 -0.04087 -0.00065 0.24972 41 A15 0.01445 -0.04138 -0.00220 0.26710 42 A16 -0.00623 0.01454 0.00418 0.26831 43 A17 -0.02081 0.03308 0.00009 0.29405 44 A18 -0.00405 -0.00175 0.00298 0.31646 45 A19 0.08549 -0.02900 0.00421 0.33126 46 A20 -0.01729 0.03550 0.00216 0.33851 47 A21 -0.00838 0.01362 -0.00075 0.34213 48 A22 0.00496 -0.06423 -0.00026 0.34300 49 A23 0.02118 -0.04857 0.00015 0.34349 50 A24 -0.02070 0.01053 0.00182 0.34401 51 A25 -0.02749 0.01558 -0.00102 0.34535 52 A26 0.02054 0.01742 -0.00048 0.35281 53 A27 0.01111 -0.03070 0.00054 0.35802 54 A28 -0.00350 0.01619 0.00060 0.35823 55 A29 -0.00583 0.02160 -0.00512 0.36510 56 A30 0.01082 -0.03647 -0.00272 0.38866 57 A31 0.01152 -0.00342 -0.00161 0.40166 58 A32 0.01940 -0.00285 -0.01333 0.42126 59 A33 -0.05586 0.02964 -0.00001 0.50353 60 A34 -0.01437 -0.00192 0.00236 0.69027 61 A35 0.02063 -0.02852 0.01120 0.75875 62 A36 0.02043 0.00358 0.00176 0.88008 63 A37 -0.04869 0.03544 -0.00547 1.09198 64 A38 0.07527 -0.00362 0.000001000.00000 65 A39 0.05928 -0.00401 0.000001000.00000 66 A40 0.05099 -0.01436 0.000001000.00000 67 A41 0.06078 0.00413 0.000001000.00000 68 A42 0.07819 0.04072 0.000001000.00000 69 A43 -0.35446 -0.02379 0.000001000.00000 70 A44 -0.01300 -0.01095 0.000001000.00000 71 A45 0.02749 0.01318 0.000001000.00000 72 A46 -0.01445 -0.00218 0.000001000.00000 73 A47 -0.00008 -0.00102 0.000001000.00000 74 A48 0.00683 -0.00294 0.000001000.00000 75 A49 -0.00680 0.00370 0.000001000.00000 76 A50 0.00741 -0.02322 0.000001000.00000 77 A51 -0.01512 0.01515 0.000001000.00000 78 D1 0.02151 -0.02402 0.000001000.00000 79 D2 -0.00978 -0.00310 0.000001000.00000 80 D3 -0.04622 -0.00084 0.000001000.00000 81 D4 0.02361 -0.01023 0.000001000.00000 82 D5 -0.00768 0.01069 0.000001000.00000 83 D6 -0.04412 0.01295 0.000001000.00000 84 D7 0.00144 -0.02307 0.000001000.00000 85 D8 -0.02985 -0.00214 0.000001000.00000 86 D9 -0.06629 0.00012 0.000001000.00000 87 D10 -0.00586 0.02283 0.000001000.00000 88 D11 0.06373 -0.06983 0.000001000.00000 89 D12 -0.05824 0.08263 0.000001000.00000 90 D13 -0.04156 0.11607 0.000001000.00000 91 D14 0.02803 0.02341 0.000001000.00000 92 D15 -0.09394 0.17586 0.000001000.00000 93 D16 0.03572 -0.03344 0.000001000.00000 94 D17 0.10531 -0.12610 0.000001000.00000 95 D18 -0.01666 0.02635 0.000001000.00000 96 D19 -0.01554 -0.00715 0.000001000.00000 97 D20 -0.03381 -0.02621 0.000001000.00000 98 D21 0.01129 0.00151 0.000001000.00000 99 D22 -0.00698 -0.01755 0.000001000.00000 100 D23 0.06943 -0.14675 0.000001000.00000 101 D24 0.05116 -0.16581 0.000001000.00000 102 D25 -0.02932 0.06102 0.000001000.00000 103 D26 0.00404 0.07627 0.000001000.00000 104 D27 -0.01628 -0.02813 0.000001000.00000 105 D28 0.01708 -0.01288 0.000001000.00000 106 D29 -0.03065 0.13367 0.000001000.00000 107 D30 0.00271 0.14892 0.000001000.00000 108 D31 -0.03259 0.01034 0.000001000.00000 109 D32 0.14714 0.01004 0.000001000.00000 110 D33 -0.21683 -0.02884 0.000001000.00000 111 D34 -0.01763 -0.10466 0.000001000.00000 112 D35 0.16211 -0.10495 0.000001000.00000 113 D36 -0.20187 -0.14384 0.000001000.00000 114 D37 -0.03335 0.05165 0.000001000.00000 115 D38 0.14639 0.05135 0.000001000.00000 116 D39 -0.21759 0.01247 0.000001000.00000 117 D40 -0.00829 0.00317 0.000001000.00000 118 D41 -0.01427 -0.00214 0.000001000.00000 119 D42 0.00461 -0.00354 0.000001000.00000 120 D43 -0.00916 0.00915 0.000001000.00000 121 D44 -0.01514 0.00384 0.000001000.00000 122 D45 0.00374 0.00245 0.000001000.00000 123 D46 0.01016 -0.01376 0.000001000.00000 124 D47 0.00419 -0.01907 0.000001000.00000 125 D48 0.02307 -0.02047 0.000001000.00000 126 D49 0.07389 -0.02996 0.000001000.00000 127 D50 0.08509 -0.02448 0.000001000.00000 128 D51 -0.01104 0.04680 0.000001000.00000 129 D52 0.00017 0.05229 0.000001000.00000 130 D53 0.09023 -0.10106 0.000001000.00000 131 D54 0.10144 -0.09558 0.000001000.00000 132 D55 -0.08846 0.04201 0.000001000.00000 133 D56 -0.08922 0.03637 0.000001000.00000 134 D57 -0.09037 0.06282 0.000001000.00000 135 D58 -0.09656 0.11436 0.000001000.00000 136 D59 -0.09733 0.10872 0.000001000.00000 137 D60 -0.09848 0.13517 0.000001000.00000 138 D61 -0.00036 -0.02860 0.000001000.00000 139 D62 -0.00113 -0.03424 0.000001000.00000 140 D63 -0.00228 -0.00780 0.000001000.00000 141 D64 0.01686 -0.04603 0.000001000.00000 142 D65 0.02006 -0.03319 0.000001000.00000 143 D66 -0.08028 -0.00011 0.000001000.00000 144 D67 -0.07707 0.01274 0.000001000.00000 145 D68 -0.09695 0.10422 0.000001000.00000 146 D69 -0.09375 0.11707 0.000001000.00000 147 D70 -0.01513 -0.04620 0.000001000.00000 148 D71 -0.02456 -0.05732 0.000001000.00000 149 D72 0.01461 -0.02708 0.000001000.00000 150 D73 0.00518 -0.03820 0.000001000.00000 151 D74 -0.04583 0.02354 0.000001000.00000 152 D75 -0.03024 0.01688 0.000001000.00000 153 D76 -0.00291 -0.01644 0.000001000.00000 154 D77 0.04886 -0.02952 0.000001000.00000 155 D78 -0.12957 -0.02475 0.000001000.00000 156 D79 0.21884 -0.02163 0.000001000.00000 157 D80 0.05356 -0.02375 0.000001000.00000 158 D81 -0.12487 -0.01897 0.000001000.00000 159 D82 0.22354 -0.01586 0.000001000.00000 160 D83 0.04757 -0.00677 0.000001000.00000 161 D84 -0.13086 -0.00199 0.000001000.00000 162 D85 0.21756 0.00112 0.000001000.00000 163 D86 0.09550 -0.06886 0.000001000.00000 164 D87 -0.00098 -0.03021 0.000001000.00000 165 D88 0.01345 -0.01521 0.000001000.00000 166 D89 0.01605 0.00912 0.000001000.00000 167 D90 -0.00306 -0.01081 0.000001000.00000 168 D91 -0.00940 0.04605 0.000001000.00000 169 D92 -0.01171 0.03584 0.000001000.00000 RFO step: Lambda0=2.475313797D-05 Lambda=-4.58480071D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.03062961 RMS(Int)= 0.00600637 Iteration 2 RMS(Cart)= 0.00579467 RMS(Int)= 0.00021507 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00021478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02592 -0.00102 0.00000 0.01909 0.01939 4.04531 R2 2.66577 0.00154 0.00000 -0.00173 -0.00166 2.66412 R3 2.06692 0.00057 0.00000 0.00079 0.00079 2.06771 R4 2.80779 0.00683 0.00000 0.01998 0.01978 2.82757 R5 2.63385 0.00287 0.00000 -0.00109 -0.00109 2.63276 R6 2.08688 -0.00044 0.00000 -0.00003 -0.00003 2.08685 R7 2.82080 -0.00314 0.00000 -0.00717 -0.00695 2.81386 R8 4.17141 -0.00397 0.00000 -0.00700 -0.00709 4.16432 R9 2.65033 -0.00934 0.00000 -0.04209 -0.04216 2.60817 R10 2.08526 -0.00155 0.00000 -0.00521 -0.00521 2.08005 R11 2.82176 -0.00268 0.00000 -0.01626 -0.01618 2.80558 R12 2.06090 0.00041 0.00000 0.00000 0.00000 2.06090 R13 2.79586 0.00440 0.00000 0.01219 0.01225 2.80812 R14 2.07819 -0.00033 0.00000 -0.00002 -0.00002 2.07817 R15 2.64653 -0.00527 0.00000 -0.00697 -0.00705 2.63948 R16 2.07885 -0.00123 0.00000 -0.00333 -0.00333 2.07552 R17 2.13563 -0.00128 0.00000 -0.00043 -0.00043 2.13520 R18 2.12553 -0.00130 0.00000 -0.00455 -0.00444 2.12109 R19 2.88859 -0.00564 0.00000 -0.00224 -0.00215 2.88644 R20 7.52960 0.00354 0.00000 0.28487 0.28470 7.81430 R21 2.12291 -0.00003 0.00000 0.00070 0.00070 2.12361 R22 2.12395 0.00075 0.00000 -0.00482 -0.00482 2.11913 R23 2.65558 0.00499 0.00000 0.00988 0.00982 2.66540 R24 2.29833 0.00936 0.00000 0.01120 0.01114 2.30947 R25 2.65966 0.00251 0.00000 0.00613 0.00613 2.66579 R26 2.30656 0.00148 0.00000 0.00201 0.00201 2.30857 A1 1.88678 -0.00104 0.00000 -0.00931 -0.00975 1.87703 A2 1.60142 -0.00016 0.00000 0.00846 0.00863 1.61006 A3 1.78757 -0.00022 0.00000 -0.01149 -0.01110 1.77647 A4 2.19095 0.00000 0.00000 -0.00072 -0.00065 2.19030 A5 1.85219 0.00022 0.00000 0.00313 0.00300 1.85520 A6 2.06926 0.00066 0.00000 0.00423 0.00415 2.07342 A7 1.67644 -0.00115 0.00000 -0.01495 -0.01512 1.66132 A8 1.74539 -0.00095 0.00000 -0.00216 -0.00202 1.74337 A9 1.70908 0.00133 0.00000 0.01051 0.01062 1.71970 A10 2.07354 0.00176 0.00000 0.00630 0.00626 2.07980 A11 2.09751 -0.00215 0.00000 -0.00173 -0.00186 2.09565 A12 2.01320 0.00073 0.00000 -0.00131 -0.00120 2.01200 A13 1.57747 0.00058 0.00000 0.00320 0.00304 1.58051 A14 1.66958 -0.00068 0.00000 -0.01071 -0.01063 1.65895 A15 1.77578 0.00094 0.00000 0.01893 0.01906 1.79485 A16 2.12036 -0.00053 0.00000 -0.00161 -0.00160 2.11876 A17 2.08203 -0.00027 0.00000 -0.00717 -0.00733 2.07470 A18 2.02711 0.00049 0.00000 0.00479 0.00486 2.03196 A19 1.85312 -0.00030 0.00000 0.00884 0.00857 1.86170 A20 2.20649 0.00021 0.00000 -0.00170 -0.00172 2.20478 A21 1.88089 -0.00006 0.00000 -0.00174 -0.00165 1.87924 A22 1.59559 -0.00025 0.00000 -0.00302 -0.00295 1.59264 A23 1.63524 0.00108 0.00000 0.00540 0.00555 1.64078 A24 2.11852 -0.00034 0.00000 -0.00090 -0.00102 2.11751 A25 2.11123 0.00010 0.00000 -0.00179 -0.00176 2.10947 A26 2.06434 -0.00075 0.00000 0.00534 0.00524 2.06958 A27 2.09826 0.00062 0.00000 -0.00455 -0.00450 2.09376 A28 2.05110 0.00194 0.00000 -0.00149 -0.00166 2.04944 A29 2.12020 -0.00207 0.00000 -0.00338 -0.00330 2.11690 A30 2.09985 0.00015 0.00000 0.00514 0.00524 2.10509 A31 1.84278 -0.00036 0.00000 -0.00726 -0.00733 1.83545 A32 1.94381 0.00012 0.00000 0.00078 0.00133 1.94514 A33 1.98941 0.00084 0.00000 0.00700 0.00637 1.99577 A34 1.86828 0.00037 0.00000 0.00276 0.00257 1.87085 A35 1.88075 0.00051 0.00000 0.00109 0.00163 1.88239 A36 1.93149 -0.00141 0.00000 -0.00463 -0.00479 1.92670 A37 1.58404 0.00294 0.00000 -0.04567 -0.04583 1.53821 A38 1.96467 0.00011 0.00000 -0.01072 -0.01127 1.95340 A39 1.93105 0.00008 0.00000 -0.00230 -0.00203 1.92902 A40 1.90033 -0.00043 0.00000 0.00649 0.00662 1.90695 A41 1.92678 -0.00038 0.00000 0.00694 0.00683 1.93361 A42 1.91166 -0.00009 0.00000 0.00654 0.00697 1.91862 A43 1.82385 0.00075 0.00000 -0.00639 -0.00650 1.81735 A44 1.91047 -0.00077 0.00000 -0.00404 -0.00420 1.90626 A45 2.35524 0.00090 0.00000 0.00274 0.00303 2.35827 A46 2.01747 -0.00013 0.00000 0.00125 0.00099 2.01846 A47 1.89679 0.00118 0.00000 0.00355 0.00320 1.90000 A48 2.35792 -0.00060 0.00000 -0.00173 -0.00242 2.35550 A49 2.02819 -0.00055 0.00000 -0.00044 -0.00114 2.02705 A50 1.88420 -0.00055 0.00000 -0.00078 -0.00063 1.88357 A51 0.77931 -0.00121 0.00000 -0.01297 -0.01314 0.76617 D1 -0.89189 0.00105 0.00000 -0.02747 -0.02742 -0.91931 D2 -2.99871 -0.00026 0.00000 -0.02952 -0.02951 -3.02821 D3 1.23178 -0.00115 0.00000 -0.03047 -0.03064 1.20115 D4 1.34986 0.00067 0.00000 -0.02730 -0.02727 1.32259 D5 -0.75696 -0.00064 0.00000 -0.02935 -0.02936 -0.78631 D6 -2.80965 -0.00153 0.00000 -0.03030 -0.03049 -2.84014 D7 -2.84295 0.00128 0.00000 -0.02247 -0.02247 -2.86542 D8 1.33342 -0.00003 0.00000 -0.02453 -0.02456 1.30886 D9 -0.71928 -0.00092 0.00000 -0.02547 -0.02569 -0.74497 D10 -0.15787 0.00066 0.00000 0.03903 0.03902 -0.11886 D11 1.66160 0.00018 0.00000 0.04156 0.04140 1.70300 D12 -1.89276 -0.00039 0.00000 0.03036 0.03024 -1.86251 D13 -2.00524 0.00174 0.00000 0.03583 0.03592 -1.96933 D14 -0.18577 0.00126 0.00000 0.03836 0.03830 -0.14748 D15 2.54305 0.00069 0.00000 0.02716 0.02714 2.57020 D16 1.74929 0.00008 0.00000 0.02349 0.02373 1.77301 D17 -2.71443 -0.00040 0.00000 0.02603 0.02611 -2.68832 D18 0.01440 -0.00097 0.00000 0.01483 0.01495 0.02935 D19 1.97359 -0.00068 0.00000 -0.03934 -0.03974 1.93384 D20 -1.16466 -0.00023 0.00000 -0.01995 -0.02041 -1.18507 D21 -0.00315 0.00047 0.00000 -0.02550 -0.02558 -0.02873 D22 -3.14140 0.00092 0.00000 -0.00612 -0.00625 3.13554 D23 -2.58259 -0.00079 0.00000 -0.03478 -0.03482 -2.61741 D24 0.56234 -0.00034 0.00000 -0.01539 -0.01549 0.54686 D25 -1.83026 0.00094 0.00000 0.01249 0.01254 -1.81772 D26 1.16507 0.00075 0.00000 0.00431 0.00445 1.16953 D27 0.00113 -0.00041 0.00000 0.00265 0.00268 0.00382 D28 2.99646 -0.00060 0.00000 -0.00553 -0.00540 2.99106 D29 2.65826 0.00060 0.00000 0.00976 0.00979 2.66805 D30 -0.62960 0.00041 0.00000 0.00158 0.00170 -0.62789 D31 -1.21580 0.00059 0.00000 -0.03286 -0.03235 -1.24815 D32 0.94920 0.00023 0.00000 -0.03340 -0.03318 0.91603 D33 2.94419 0.00093 0.00000 -0.03864 -0.03834 2.90585 D34 0.56052 -0.00051 0.00000 -0.04450 -0.04418 0.51635 D35 2.72553 -0.00087 0.00000 -0.04504 -0.04500 2.68053 D36 -1.56268 -0.00017 0.00000 -0.05027 -0.05016 -1.61284 D37 -3.04961 0.00077 0.00000 -0.03560 -0.03534 -3.08495 D38 -0.88461 0.00041 0.00000 -0.03613 -0.03616 -0.92077 D39 1.11037 0.00112 0.00000 -0.04137 -0.04132 1.06905 D40 1.17661 0.00044 0.00000 -0.02259 -0.02267 1.15394 D41 -1.07009 0.00039 0.00000 -0.02192 -0.02193 -1.09202 D42 3.09124 0.00068 0.00000 -0.02111 -0.02102 3.07022 D43 -2.98242 -0.00007 0.00000 -0.02457 -0.02464 -3.00707 D44 1.05407 -0.00012 0.00000 -0.02390 -0.02391 1.03016 D45 -1.06779 0.00017 0.00000 -0.02309 -0.02299 -1.09079 D46 -0.91908 0.00046 0.00000 -0.01842 -0.01845 -0.93753 D47 3.11741 0.00040 0.00000 -0.01775 -0.01772 3.09970 D48 0.99555 0.00069 0.00000 -0.01694 -0.01680 0.97875 D49 -1.21378 -0.00089 0.00000 -0.00971 -0.00979 -1.22357 D50 1.76218 -0.00073 0.00000 -0.00736 -0.00737 1.75481 D51 -2.90461 -0.00040 0.00000 0.00102 0.00095 -2.90366 D52 0.07135 -0.00025 0.00000 0.00337 0.00337 0.07472 D53 0.59644 0.00049 0.00000 0.01298 0.01286 0.60930 D54 -2.71079 0.00065 0.00000 0.01533 0.01528 -2.69550 D55 -3.13977 0.00149 0.00000 -0.04096 -0.04121 3.10220 D56 -1.11792 0.00178 0.00000 -0.04144 -0.04168 -1.15961 D57 1.08258 0.00063 0.00000 -0.04143 -0.04192 1.04065 D58 1.44785 0.00032 0.00000 -0.05393 -0.05390 1.39394 D59 -2.81349 0.00061 0.00000 -0.05441 -0.05438 -2.86787 D60 -0.61299 -0.00053 0.00000 -0.05440 -0.05461 -0.66761 D61 -1.35303 0.00137 0.00000 -0.04146 -0.04143 -1.39446 D62 0.66882 0.00166 0.00000 -0.04194 -0.04190 0.62692 D63 2.86932 0.00052 0.00000 -0.04193 -0.04214 2.82718 D64 -0.02112 0.00115 0.00000 0.00030 0.00018 -0.02094 D65 -3.13559 -0.00033 0.00000 -0.06795 -0.06801 3.07958 D66 -1.91114 0.00109 0.00000 -0.01075 -0.01065 -1.92179 D67 1.25757 -0.00039 0.00000 -0.07900 -0.07885 1.17872 D68 2.73274 0.00076 0.00000 -0.01043 -0.01049 2.72225 D69 -0.38174 -0.00072 0.00000 -0.07868 -0.07869 -0.46042 D70 0.03123 -0.00040 0.00000 0.01133 0.01133 0.04256 D71 -2.94675 -0.00033 0.00000 0.00984 0.00977 -2.93699 D72 3.02768 -0.00064 0.00000 0.00345 0.00354 3.03123 D73 0.04970 -0.00057 0.00000 0.00196 0.00198 0.05169 D74 1.71298 0.00070 0.00000 -0.01606 -0.01559 1.69739 D75 -2.56408 0.00054 0.00000 -0.02273 -0.02218 -2.58626 D76 -0.51911 0.00060 0.00000 -0.02232 -0.02131 -0.54042 D77 0.04432 -0.00052 0.00000 0.05995 0.05988 0.10420 D78 -2.12304 -0.00042 0.00000 0.06556 0.06564 -2.05740 D79 2.16107 -0.00106 0.00000 0.06565 0.06561 2.22668 D80 -1.99462 -0.00090 0.00000 0.06415 0.06418 -1.93044 D81 2.12120 -0.00080 0.00000 0.06976 0.06994 2.19114 D82 0.12213 -0.00144 0.00000 0.06985 0.06991 0.19204 D83 2.25127 -0.00086 0.00000 0.06275 0.06277 2.31404 D84 0.08391 -0.00076 0.00000 0.06836 0.06853 0.15244 D85 -1.91516 -0.00140 0.00000 0.06844 0.06850 -1.84666 D86 -1.31602 0.00016 0.00000 0.00787 0.00751 -1.30852 D87 -0.01002 0.00025 0.00000 0.02589 0.02580 0.01578 D88 3.12895 -0.00010 0.00000 0.01068 0.01068 3.13963 D89 2.01672 -0.00178 0.00000 -0.01240 -0.01260 2.00412 D90 -1.12138 -0.00131 0.00000 0.00787 0.00766 -1.11372 D91 0.01893 -0.00085 0.00000 -0.01637 -0.01634 0.00259 D92 3.13919 0.00031 0.00000 0.03729 0.03737 -3.10662 Item Value Threshold Converged? Maximum Force 0.009364 0.000450 NO RMS Force 0.001726 0.000300 NO Maximum Displacement 0.158495 0.001800 NO RMS Displacement 0.033244 0.001200 NO Predicted change in Energy=-1.401715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309941 -0.696831 0.745116 2 6 0 0.652612 0.117981 2.474887 3 6 0 1.196769 1.805612 0.439588 4 6 0 0.063046 0.093864 -0.360863 5 1 0 0.060566 -1.703688 0.960075 6 1 0 0.856419 -0.128107 -1.075467 7 6 0 1.932252 0.106514 1.924085 8 1 0 2.667557 -0.655320 2.221266 9 6 0 2.206502 0.960584 0.853444 10 1 0 3.131107 0.848631 0.271318 11 1 0 1.254523 2.341026 -0.520397 12 1 0 0.381324 -0.648884 3.221765 13 6 0 0.271452 2.368197 1.455203 14 1 0 0.834360 3.228781 1.923397 15 1 0 -0.650699 2.795127 0.978525 16 6 0 -0.107468 1.394888 2.569724 17 1 0 -1.213525 1.196190 2.566760 18 1 0 0.083371 1.865578 3.569504 19 6 0 -1.747210 -0.383868 1.019306 20 6 0 -1.112924 0.917837 -0.743402 21 8 0 -2.189458 0.600677 0.111281 22 8 0 -2.576026 -0.763210 1.833396 23 8 0 -1.322616 1.790667 -1.572019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140685 0.000000 3 C 2.936961 2.699378 0.000000 4 C 1.409789 2.896488 2.203663 0.000000 5 H 1.094186 2.442058 3.725191 2.230712 0.000000 6 H 2.235702 3.564703 2.480020 1.090583 2.694303 7 C 2.657586 1.393196 2.373099 2.952131 2.776572 8 H 3.323588 2.173091 3.375468 3.743280 3.079948 9 C 3.015170 2.398673 1.380185 2.611542 3.422683 10 H 3.801809 3.395954 2.164669 3.222162 4.051783 11 H 3.643850 3.778353 1.100716 2.548491 4.469568 12 H 2.571758 1.104313 3.798685 3.672629 2.516096 13 C 3.199475 2.499702 1.484651 2.917897 4.107295 14 H 4.255373 3.164530 2.087687 3.954803 5.084879 15 H 3.516300 3.332391 2.163962 3.098421 4.554731 16 C 2.783070 1.489029 2.531246 3.210931 3.495765 17 H 2.778197 2.157183 3.271967 3.378717 3.551624 18 H 3.833771 2.139233 3.322593 4.311284 4.421458 19 C 1.496284 2.851265 3.714419 2.325966 2.239081 20 C 2.338294 3.756896 2.742679 1.485991 3.339357 21 O 2.370202 3.727866 3.609181 2.356597 3.330639 22 O 2.514737 3.407655 4.772372 3.537520 2.932372 23 O 3.547150 4.803837 3.223986 2.503218 4.531579 6 7 8 9 10 6 H 0.000000 7 C 3.195273 0.000000 8 H 3.798239 1.099719 0.000000 9 C 2.593968 1.396754 2.166716 0.000000 10 H 2.818165 2.172471 2.505803 1.098316 0.000000 11 H 2.561876 3.380510 4.300171 2.167792 2.524999 12 H 4.354667 2.158698 2.495576 3.395675 4.302208 13 C 3.602501 2.844876 3.933170 2.467369 3.447941 14 H 4.501374 3.309670 4.305296 2.858721 3.697232 15 H 3.877575 3.846344 4.945788 3.397763 4.311733 16 C 4.066449 2.497442 3.467786 2.913536 4.008670 17 H 4.393659 3.390625 4.313960 3.832433 4.926020 18 H 5.113525 3.036457 3.853659 3.564222 4.604444 19 C 3.351472 3.820673 4.583510 4.179342 5.086896 20 C 2.254457 4.128780 5.055306 3.683793 4.364200 21 O 3.349158 4.529785 5.442441 4.472673 5.328743 22 O 4.543844 4.592300 5.259016 5.177292 6.132658 23 O 2.945582 5.064906 6.024396 4.361947 4.911310 11 12 13 14 15 11 H 0.000000 12 H 4.868862 0.000000 13 C 2.206845 3.497941 0.000000 14 H 2.633775 4.114278 1.129901 0.000000 15 H 2.466342 4.237737 1.122432 1.812799 0.000000 16 C 3.506999 2.200245 1.527438 2.160542 2.188078 17 H 4.114905 2.525247 2.194154 2.956209 2.322900 18 H 4.280764 2.555820 2.181345 2.265387 2.848876 19 C 4.336604 3.074365 3.440765 4.531348 3.363036 20 C 2.771282 4.517736 2.975551 4.030408 2.588997 21 O 3.910094 4.224386 3.314563 4.397064 2.817003 22 O 5.463491 3.269031 4.249338 5.251174 4.135149 23 O 2.837331 5.642268 3.469678 4.351855 2.822354 16 17 18 19 20 16 C 0.000000 17 H 1.123766 0.000000 18 H 1.121396 1.770738 0.000000 19 C 2.873417 2.275086 3.861935 0.000000 20 C 3.495042 3.323367 4.574985 2.281204 0.000000 21 O 3.318041 2.708590 4.327243 1.410469 1.410673 22 O 3.360557 2.496694 4.122740 1.222121 3.406828 23 O 4.334427 4.182677 5.330822 3.409376 1.221642 21 22 23 21 O 0.000000 22 O 2.230539 0.000000 23 O 2.236289 4.437361 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304036 0.702303 -1.129648 2 6 0 -1.375419 1.367100 0.019268 3 6 0 -1.319326 -1.322169 0.245834 4 6 0 0.283646 -0.707326 -1.135680 5 1 0 0.035972 1.345181 -1.973505 6 1 0 -0.118873 -1.344216 -1.924173 7 6 0 -2.315125 0.619402 -0.687058 8 1 0 -2.983308 1.098129 -1.417628 9 6 0 -2.269646 -0.773313 -0.591161 10 1 0 -2.860106 -1.400438 -1.272608 11 1 0 -1.073186 -2.394372 0.208823 12 1 0 -1.308775 2.454828 -0.159372 13 6 0 -0.967921 -0.606500 1.498240 14 1 0 -1.793416 -0.862003 2.226218 15 1 0 -0.008743 -0.991719 1.935776 16 6 0 -0.917860 0.914013 1.361862 17 1 0 0.115413 1.299937 1.576942 18 1 0 -1.557407 1.389788 2.150625 19 6 0 1.450227 1.101858 -0.254738 20 6 0 1.375368 -1.178094 -0.244225 21 8 0 2.060717 -0.056875 0.268771 22 8 0 1.936641 2.164099 0.103906 23 8 0 1.760712 -2.269569 0.146416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170663 0.8949263 0.6849188 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 471.4616096313 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.011984 0.002791 0.022231 Ang= -2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474722375496E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -0.005872286 -0.002810659 -0.003759289 2 6 -0.000716184 -0.001390297 0.007451291 3 6 -0.009056771 0.005140737 -0.008703635 4 6 -0.001643141 0.003831519 0.001860198 5 1 0.002271748 0.001645249 0.001952504 6 1 0.000211662 0.000242799 -0.000322496 7 6 0.004646651 -0.002451243 0.001042677 8 1 -0.000778493 -0.001080973 -0.000408294 9 6 0.009641793 -0.008505656 0.003895721 10 1 0.001019073 -0.000397068 -0.000299071 11 1 0.000902007 0.002101765 -0.000532136 12 1 -0.001598346 -0.000733875 -0.002055879 13 6 -0.002390342 0.004055818 0.007519780 14 1 -0.002624353 0.001336908 -0.000664824 15 1 0.000158999 -0.001758587 -0.000744211 16 6 -0.000796686 0.001370444 -0.007107261 17 1 -0.000364813 0.001147611 -0.000702418 18 1 0.004014114 0.000904933 0.001279990 19 6 -0.000803988 0.000813148 0.001709865 20 6 0.000018511 0.001151759 0.001915250 21 8 0.001403832 -0.001370347 -0.000621309 22 8 0.002577363 -0.000850397 -0.002923562 23 8 -0.000220353 -0.002393589 0.000217109 ------------------------------------------------------------------- Cartesian Forces: Max 0.009641793 RMS 0.003312012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015158187 RMS 0.001634978 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06462 -0.00410 0.00866 0.01084 0.01486 Eigenvalues --- 0.01861 0.01957 0.02292 0.02387 0.02749 Eigenvalues --- 0.02781 0.03211 0.03353 0.03531 0.03914 Eigenvalues --- 0.04688 0.04945 0.05430 0.05677 0.06201 Eigenvalues --- 0.06890 0.06976 0.07260 0.07412 0.08145 Eigenvalues --- 0.08207 0.09785 0.10188 0.10756 0.11209 Eigenvalues --- 0.11629 0.12041 0.13439 0.15392 0.15747 Eigenvalues --- 0.16057 0.17033 0.20325 0.21742 0.24968 Eigenvalues --- 0.26702 0.26930 0.29407 0.31680 0.33287 Eigenvalues --- 0.33891 0.34222 0.34300 0.34350 0.34433 Eigenvalues --- 0.34554 0.35288 0.35806 0.35827 0.36999 Eigenvalues --- 0.38951 0.40188 0.43212 0.50356 0.69019 Eigenvalues --- 0.75983 0.88027 1.090611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D30 1 0.52992 0.50337 0.17530 -0.16637 0.14970 D23 R2 D36 D60 D29 1 -0.14652 -0.14305 -0.14259 0.13517 0.13436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15866 0.52992 -0.00078 -0.06462 2 R2 -0.01454 -0.14305 0.00030 -0.00410 3 R3 0.00852 -0.00722 -0.00118 0.00866 4 R4 -0.00775 0.00993 -0.00003 0.01084 5 R5 0.05138 -0.10400 0.00079 0.01486 6 R6 0.00638 -0.00187 0.00029 0.01861 7 R7 -0.00412 -0.00897 0.00061 0.01957 8 R8 -0.14943 0.50337 -0.00130 0.02292 9 R9 0.03430 -0.10625 0.00058 0.02387 10 R10 0.00690 -0.00064 -0.00087 0.02749 11 R11 0.02699 -0.01363 0.00024 0.02781 12 R12 0.00904 -0.00924 -0.00072 0.03211 13 R13 -0.00106 0.00377 -0.00032 0.03353 14 R14 0.00113 0.00012 -0.00012 0.03531 15 R15 -0.02382 0.09757 -0.00027 0.03914 16 R16 0.00134 0.00261 -0.00104 0.04688 17 R17 0.00292 0.00036 0.00139 0.04945 18 R18 0.01107 0.01125 0.00048 0.05430 19 R19 -0.01333 0.01902 -0.00071 0.05677 20 R20 0.37917 0.04858 -0.00113 0.06201 21 R21 0.00381 0.00385 0.00044 0.06890 22 R22 0.00450 -0.01305 -0.00004 0.06976 23 R23 -0.00791 -0.00182 0.00046 0.07260 24 R24 -0.01299 0.00891 -0.00082 0.07412 25 R25 -0.01317 -0.01122 -0.00098 0.08145 26 R26 -0.00375 -0.00634 0.00053 0.08207 27 A1 -0.04482 0.00811 0.00206 0.09785 28 A2 0.05902 -0.09501 -0.00272 0.10188 29 A3 0.05018 -0.05979 -0.00177 0.10756 30 A4 -0.00986 0.04831 -0.00097 0.11209 31 A5 0.01331 0.01969 0.00038 0.11629 32 A6 -0.04401 0.02105 -0.00015 0.12041 33 A7 0.02953 -0.09579 -0.00143 0.13439 34 A8 -0.00695 -0.02909 -0.00257 0.15392 35 A9 0.00229 -0.02178 0.00061 0.15747 36 A10 0.02433 0.01001 0.00108 0.16057 37 A11 -0.07346 0.04822 -0.00165 0.17033 38 A12 0.03649 0.01026 0.00213 0.20325 39 A13 0.00606 -0.04973 -0.00001 0.21742 40 A14 0.06997 -0.04031 0.00036 0.24968 41 A15 0.01449 -0.04086 0.00065 0.26702 42 A16 -0.00612 0.01524 -0.00139 0.26930 43 A17 -0.02158 0.03463 0.00017 0.29407 44 A18 -0.00498 -0.00225 -0.00079 0.31680 45 A19 0.08319 -0.02895 -0.00421 0.33287 46 A20 -0.01831 0.03559 -0.00250 0.33891 47 A21 -0.00877 0.01413 0.00115 0.34222 48 A22 0.00692 -0.06361 -0.00016 0.34300 49 A23 0.02284 -0.04926 -0.00046 0.34350 50 A24 -0.02115 0.01153 -0.00198 0.34433 51 A25 -0.02616 0.01533 0.00171 0.34554 52 A26 0.01834 0.01785 -0.00174 0.35288 53 A27 0.01231 -0.03073 -0.00075 0.35806 54 A28 -0.00333 0.01616 -0.00070 0.35827 55 A29 -0.00581 0.02175 0.00961 0.36999 56 A30 0.01067 -0.03674 0.00080 0.38951 57 A31 0.01263 -0.00297 -0.00077 0.40188 58 A32 0.01943 -0.00268 0.01196 0.43212 59 A33 -0.05949 0.03119 0.00220 0.50356 60 A34 -0.01449 -0.00212 0.00723 0.69019 61 A35 0.02075 -0.02878 -0.00444 0.75983 62 A36 0.02295 0.00181 -0.00207 0.88027 63 A37 -0.04332 0.03561 -0.00687 1.09061 64 A38 0.07765 -0.00406 0.000001000.00000 65 A39 0.06259 -0.00368 0.000001000.00000 66 A40 0.05428 -0.01463 0.000001000.00000 67 A41 0.06319 0.00365 0.000001000.00000 68 A42 0.07957 0.04164 0.000001000.00000 69 A43 -0.36580 -0.02388 0.000001000.00000 70 A44 -0.01177 -0.01021 0.000001000.00000 71 A45 0.02699 0.01240 0.000001000.00000 72 A46 -0.01489 -0.00185 0.000001000.00000 73 A47 0.00039 -0.00115 0.000001000.00000 74 A48 0.00637 -0.00250 0.000001000.00000 75 A49 -0.00650 0.00408 0.000001000.00000 76 A50 0.00739 -0.02298 0.000001000.00000 77 A51 -0.01604 0.01634 0.000001000.00000 78 D1 0.02306 -0.02405 0.000001000.00000 79 D2 -0.00829 -0.00369 0.000001000.00000 80 D3 -0.04535 -0.00086 0.000001000.00000 81 D4 0.02447 -0.01022 0.000001000.00000 82 D5 -0.00689 0.01014 0.000001000.00000 83 D6 -0.04394 0.01297 0.000001000.00000 84 D7 0.00281 -0.02342 0.000001000.00000 85 D8 -0.02854 -0.00306 0.000001000.00000 86 D9 -0.06560 -0.00023 0.000001000.00000 87 D10 -0.00744 0.02015 0.000001000.00000 88 D11 0.06223 -0.07139 0.000001000.00000 89 D12 -0.06087 0.08059 0.000001000.00000 90 D13 -0.04388 0.11485 0.000001000.00000 91 D14 0.02579 0.02331 0.000001000.00000 92 D15 -0.09731 0.17530 0.000001000.00000 93 D16 0.03633 -0.03542 0.000001000.00000 94 D17 0.10600 -0.12696 0.000001000.00000 95 D18 -0.01710 0.02503 0.000001000.00000 96 D19 -0.01150 -0.00540 0.000001000.00000 97 D20 -0.03076 -0.02525 0.000001000.00000 98 D21 0.01291 0.00294 0.000001000.00000 99 D22 -0.00635 -0.01691 0.000001000.00000 100 D23 0.07456 -0.14652 0.000001000.00000 101 D24 0.05530 -0.16637 0.000001000.00000 102 D25 -0.03139 0.06072 0.000001000.00000 103 D26 0.00293 0.07605 0.000001000.00000 104 D27 -0.01606 -0.02835 0.000001000.00000 105 D28 0.01826 -0.01301 0.000001000.00000 106 D29 -0.03560 0.13436 0.000001000.00000 107 D30 -0.00128 0.14970 0.000001000.00000 108 D31 -0.02673 0.01153 0.000001000.00000 109 D32 0.15761 0.01062 0.000001000.00000 110 D33 -0.21655 -0.02834 0.000001000.00000 111 D34 -0.00986 -0.10271 0.000001000.00000 112 D35 0.17448 -0.10362 0.000001000.00000 113 D36 -0.19969 -0.14259 0.000001000.00000 114 D37 -0.03037 0.05338 0.000001000.00000 115 D38 0.15397 0.05247 0.000001000.00000 116 D39 -0.22020 0.01351 0.000001000.00000 117 D40 -0.00757 0.00176 0.000001000.00000 118 D41 -0.01288 -0.00333 0.000001000.00000 119 D42 0.00614 -0.00546 0.000001000.00000 120 D43 -0.00846 0.00898 0.000001000.00000 121 D44 -0.01377 0.00389 0.000001000.00000 122 D45 0.00525 0.00177 0.000001000.00000 123 D46 0.01109 -0.01496 0.000001000.00000 124 D47 0.00578 -0.02006 0.000001000.00000 125 D48 0.02480 -0.02218 0.000001000.00000 126 D49 0.07374 -0.02922 0.000001000.00000 127 D50 0.08535 -0.02461 0.000001000.00000 128 D51 -0.01166 0.04753 0.000001000.00000 129 D52 -0.00005 0.05213 0.000001000.00000 130 D53 0.09051 -0.09936 0.000001000.00000 131 D54 0.10212 -0.09476 0.000001000.00000 132 D55 -0.08179 0.04282 0.000001000.00000 133 D56 -0.08220 0.03731 0.000001000.00000 134 D57 -0.08290 0.06296 0.000001000.00000 135 D58 -0.09087 0.11503 0.000001000.00000 136 D59 -0.09128 0.10952 0.000001000.00000 137 D60 -0.09198 0.13517 0.000001000.00000 138 D61 0.00631 -0.02786 0.000001000.00000 139 D62 0.00590 -0.03336 0.000001000.00000 140 D63 0.00520 -0.00771 0.000001000.00000 141 D64 0.01618 -0.04538 0.000001000.00000 142 D65 0.02468 -0.03120 0.000001000.00000 143 D66 -0.07908 0.00065 0.000001000.00000 144 D67 -0.07058 0.01482 0.000001000.00000 145 D68 -0.09889 0.10444 0.000001000.00000 146 D69 -0.09039 0.11862 0.000001000.00000 147 D70 -0.01607 -0.04722 0.000001000.00000 148 D71 -0.02598 -0.05751 0.000001000.00000 149 D72 0.01442 -0.02789 0.000001000.00000 150 D73 0.00451 -0.03817 0.000001000.00000 151 D74 -0.04368 0.02240 0.000001000.00000 152 D75 -0.02682 0.01625 0.000001000.00000 153 D76 0.00199 -0.01839 0.000001000.00000 154 D77 0.04129 -0.02986 0.000001000.00000 155 D78 -0.14326 -0.02483 0.000001000.00000 156 D79 0.21791 -0.02222 0.000001000.00000 157 D80 0.04661 -0.02526 0.000001000.00000 158 D81 -0.13793 -0.02023 0.000001000.00000 159 D82 0.22324 -0.01762 0.000001000.00000 160 D83 0.03939 -0.00704 0.000001000.00000 161 D84 -0.14516 -0.00201 0.000001000.00000 162 D85 0.21602 0.00060 0.000001000.00000 163 D86 0.09141 -0.06749 0.000001000.00000 164 D87 -0.00309 -0.03193 0.000001000.00000 165 D88 0.01259 -0.01615 0.000001000.00000 166 D89 0.01583 0.01106 0.000001000.00000 167 D90 -0.00441 -0.00967 0.000001000.00000 168 D91 -0.00776 0.04646 0.000001000.00000 169 D92 -0.01477 0.03544 0.000001000.00000 RFO step: Lambda0=9.400457660D-06 Lambda=-4.13560628D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.03578191 RMS(Int)= 0.00598911 Iteration 2 RMS(Cart)= 0.00583787 RMS(Int)= 0.00020060 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00020029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04531 0.00117 0.00000 0.01150 0.01151 4.05682 R2 2.66412 0.00111 0.00000 0.00166 0.00175 2.66587 R3 2.06771 -0.00036 0.00000 -0.00070 -0.00070 2.06701 R4 2.82757 -0.00247 0.00000 -0.00583 -0.00586 2.82170 R5 2.63276 0.00390 0.00000 -0.00039 -0.00041 2.63235 R6 2.08685 -0.00049 0.00000 -0.00121 -0.00121 2.08564 R7 2.81386 0.00303 0.00000 0.00588 0.00618 2.82003 R8 4.16432 -0.00017 0.00000 -0.00493 -0.00483 4.15949 R9 2.60817 0.01516 0.00000 0.04543 0.04553 2.65370 R10 2.08005 0.00153 0.00000 0.00376 0.00376 2.08381 R11 2.80558 0.00461 0.00000 0.01253 0.01250 2.81809 R12 2.06090 0.00032 0.00000 0.00118 0.00118 2.06209 R13 2.80812 -0.00144 0.00000 -0.00172 -0.00177 2.80634 R14 2.07817 0.00012 0.00000 0.00061 0.00061 2.07878 R15 2.63948 0.00148 0.00000 0.01041 0.01049 2.64997 R16 2.07552 0.00106 0.00000 0.00296 0.00296 2.07847 R17 2.13520 -0.00056 0.00000 -0.00026 -0.00026 2.13494 R18 2.12109 -0.00035 0.00000 -0.00270 -0.00239 2.11869 R19 2.88644 -0.00246 0.00000 0.00539 0.00563 2.89207 R20 7.81430 0.00043 0.00000 0.28510 0.28463 8.09892 R21 2.12361 0.00016 0.00000 0.00072 0.00072 2.12433 R22 2.11913 0.00220 0.00000 -0.00069 -0.00069 2.11844 R23 2.66540 -0.00178 0.00000 -0.00509 -0.00503 2.66037 R24 2.30947 -0.00355 0.00000 -0.00694 -0.00664 2.30284 R25 2.66579 -0.00182 0.00000 -0.00497 -0.00496 2.66083 R26 2.30857 -0.00182 0.00000 -0.00339 -0.00339 2.30518 A1 1.87703 -0.00010 0.00000 -0.00135 -0.00204 1.87499 A2 1.61006 -0.00171 0.00000 0.00551 0.00591 1.61596 A3 1.77647 0.00133 0.00000 -0.00676 -0.00652 1.76995 A4 2.19030 0.00126 0.00000 0.00096 0.00101 2.19131 A5 1.85520 -0.00059 0.00000 -0.00005 0.00009 1.85529 A6 2.07342 -0.00023 0.00000 0.00001 -0.00017 2.07325 A7 1.66132 0.00067 0.00000 -0.01092 -0.01109 1.65023 A8 1.74337 -0.00051 0.00000 0.00037 0.00042 1.74379 A9 1.71970 -0.00140 0.00000 -0.00459 -0.00440 1.71529 A10 2.07980 -0.00105 0.00000 -0.00694 -0.00693 2.07288 A11 2.09565 0.00030 0.00000 0.01381 0.01353 2.10918 A12 2.01200 0.00129 0.00000 0.00029 0.00040 2.01240 A13 1.58051 -0.00091 0.00000 -0.00027 -0.00052 1.57999 A14 1.65895 0.00091 0.00000 -0.00613 -0.00593 1.65302 A15 1.79485 -0.00005 0.00000 0.00496 0.00507 1.79992 A16 2.11876 0.00047 0.00000 0.00932 0.00934 2.12810 A17 2.07470 -0.00031 0.00000 -0.01030 -0.01034 2.06436 A18 2.03196 -0.00013 0.00000 0.00177 0.00179 2.03375 A19 1.86170 0.00123 0.00000 0.01039 0.01006 1.87176 A20 2.20478 0.00014 0.00000 -0.00677 -0.00675 2.19802 A21 1.87924 -0.00049 0.00000 -0.00405 -0.00438 1.87486 A22 1.59264 -0.00086 0.00000 0.00251 0.00256 1.59520 A23 1.64078 0.00056 0.00000 0.01728 0.01764 1.65843 A24 2.11751 0.00001 0.00000 -0.00146 -0.00162 2.11589 A25 2.10947 -0.00033 0.00000 -0.00141 -0.00134 2.10813 A26 2.06958 -0.00068 0.00000 -0.00195 -0.00217 2.06741 A27 2.09376 0.00095 0.00000 0.00151 0.00156 2.09532 A28 2.04944 -0.00115 0.00000 -0.00229 -0.00233 2.04710 A29 2.11690 0.00094 0.00000 0.00660 0.00663 2.12353 A30 2.10509 0.00017 0.00000 -0.00354 -0.00355 2.10155 A31 1.83545 0.00154 0.00000 0.00899 0.00911 1.84455 A32 1.94514 -0.00004 0.00000 -0.00832 -0.00801 1.93713 A33 1.99577 -0.00202 0.00000 -0.00592 -0.00665 1.98912 A34 1.87085 -0.00062 0.00000 0.00549 0.00521 1.87607 A35 1.88239 0.00050 0.00000 -0.00307 -0.00286 1.87953 A36 1.92670 0.00076 0.00000 0.00399 0.00433 1.93103 A37 1.53821 0.00006 0.00000 -0.05084 -0.05049 1.48772 A38 1.95340 0.00411 0.00000 0.00612 0.00562 1.95902 A39 1.92902 -0.00051 0.00000 -0.00717 -0.00698 1.92205 A40 1.90695 -0.00189 0.00000 0.00422 0.00428 1.91123 A41 1.93361 -0.00250 0.00000 -0.00381 -0.00365 1.92996 A42 1.91862 -0.00117 0.00000 0.00530 0.00540 1.92402 A43 1.81735 0.00172 0.00000 -0.00528 -0.00534 1.81201 A44 1.90626 0.00083 0.00000 0.00255 0.00222 1.90848 A45 2.35827 -0.00133 0.00000 -0.00249 -0.00201 2.35626 A46 2.01846 0.00051 0.00000 0.00020 -0.00004 2.01842 A47 1.90000 0.00032 0.00000 0.00282 0.00257 1.90257 A48 2.35550 -0.00003 0.00000 0.00007 0.00010 2.35560 A49 2.02705 -0.00025 0.00000 -0.00220 -0.00218 2.02488 A50 1.88357 -0.00005 0.00000 -0.00160 -0.00172 1.88185 A51 0.76617 0.00033 0.00000 -0.01976 -0.02001 0.74616 D1 -0.91931 -0.00210 0.00000 -0.05436 -0.05435 -0.97366 D2 -3.02821 -0.00108 0.00000 -0.04443 -0.04446 -3.07268 D3 1.20115 -0.00191 0.00000 -0.04356 -0.04379 1.15736 D4 1.32259 -0.00150 0.00000 -0.05132 -0.05130 1.27130 D5 -0.78631 -0.00048 0.00000 -0.04139 -0.04141 -0.82772 D6 -2.84014 -0.00131 0.00000 -0.04053 -0.04073 -2.88087 D7 -2.86542 -0.00197 0.00000 -0.05098 -0.05102 -2.91644 D8 1.30886 -0.00095 0.00000 -0.04105 -0.04113 1.26772 D9 -0.74497 -0.00178 0.00000 -0.04018 -0.04045 -0.78542 D10 -0.11886 -0.00073 0.00000 0.04788 0.04807 -0.07078 D11 1.70300 -0.00078 0.00000 0.05656 0.05647 1.75947 D12 -1.86251 -0.00164 0.00000 0.02626 0.02626 -1.83625 D13 -1.96933 0.00098 0.00000 0.04111 0.04132 -1.92801 D14 -0.14748 0.00093 0.00000 0.04979 0.04972 -0.09775 D15 2.57020 0.00007 0.00000 0.01949 0.01951 2.58971 D16 1.77301 0.00048 0.00000 0.03968 0.03993 1.81294 D17 -2.68832 0.00043 0.00000 0.04836 0.04833 -2.63999 D18 0.02935 -0.00043 0.00000 0.01806 0.01812 0.04747 D19 1.93384 0.00068 0.00000 0.00171 0.00107 1.93491 D20 -1.18507 -0.00012 0.00000 -0.01377 -0.01443 -1.19950 D21 -0.02873 0.00046 0.00000 0.00593 0.00588 -0.02285 D22 3.13554 -0.00033 0.00000 -0.00955 -0.00961 3.12592 D23 -2.61741 -0.00063 0.00000 0.00422 0.00413 -2.61329 D24 0.54686 -0.00142 0.00000 -0.01125 -0.01137 0.53549 D25 -1.81772 0.00017 0.00000 0.01641 0.01630 -1.80141 D26 1.16953 -0.00018 0.00000 0.00288 0.00267 1.17220 D27 0.00382 -0.00028 0.00000 0.00865 0.00865 0.01247 D28 2.99106 -0.00062 0.00000 -0.00487 -0.00498 2.98607 D29 2.66805 0.00133 0.00000 0.02540 0.02542 2.69347 D30 -0.62789 0.00098 0.00000 0.01187 0.01179 -0.61611 D31 -1.24815 0.00043 0.00000 -0.03309 -0.03293 -1.28108 D32 0.91603 -0.00022 0.00000 -0.03889 -0.03876 0.87726 D33 2.90585 0.00049 0.00000 -0.04678 -0.04659 2.85926 D34 0.51635 0.00044 0.00000 -0.04520 -0.04533 0.47102 D35 2.68053 -0.00021 0.00000 -0.05101 -0.05117 2.62936 D36 -1.61284 0.00051 0.00000 -0.05890 -0.05899 -1.67183 D37 -3.08495 0.00138 0.00000 -0.03116 -0.03119 -3.11614 D38 -0.92077 0.00074 0.00000 -0.03696 -0.03703 -0.95779 D39 1.06905 0.00145 0.00000 -0.04485 -0.04485 1.02420 D40 1.15394 -0.00025 0.00000 -0.04455 -0.04457 1.10938 D41 -1.09202 -0.00039 0.00000 -0.04104 -0.04106 -1.13308 D42 3.07022 -0.00035 0.00000 -0.04101 -0.04104 3.02918 D43 -3.00707 0.00019 0.00000 -0.03561 -0.03561 -3.04267 D44 1.03016 0.00005 0.00000 -0.03210 -0.03210 0.99806 D45 -1.09079 0.00008 0.00000 -0.03207 -0.03208 -1.12287 D46 -0.93753 0.00033 0.00000 -0.03452 -0.03443 -0.97196 D47 3.09970 0.00019 0.00000 -0.03101 -0.03092 3.06877 D48 0.97875 0.00022 0.00000 -0.03098 -0.03090 0.94785 D49 -1.22357 0.00053 0.00000 -0.00295 -0.00280 -1.22637 D50 1.75481 0.00024 0.00000 0.00200 0.00208 1.75689 D51 -2.90366 -0.00002 0.00000 0.00369 0.00381 -2.89985 D52 0.07472 -0.00031 0.00000 0.00865 0.00868 0.08340 D53 0.60930 -0.00009 0.00000 0.00098 0.00111 0.61042 D54 -2.69550 -0.00039 0.00000 0.00594 0.00598 -2.68952 D55 3.10220 -0.00012 0.00000 -0.03987 -0.04016 3.06204 D56 -1.15961 0.00000 0.00000 -0.03236 -0.03281 -1.19242 D57 1.04065 -0.00064 0.00000 -0.03876 -0.03895 1.00170 D58 1.39394 0.00108 0.00000 -0.03931 -0.03931 1.35463 D59 -2.86787 0.00120 0.00000 -0.03181 -0.03196 -2.89982 D60 -0.66761 0.00056 0.00000 -0.03821 -0.03810 -0.70570 D61 -1.39446 0.00088 0.00000 -0.04365 -0.04364 -1.43809 D62 0.62692 0.00100 0.00000 -0.03614 -0.03629 0.59063 D63 2.82718 0.00036 0.00000 -0.04255 -0.04243 2.78475 D64 -0.02094 0.00025 0.00000 -0.03654 -0.03665 -0.05759 D65 3.07958 0.00137 0.00000 -0.01420 -0.01427 3.06530 D66 -1.92179 -0.00117 0.00000 -0.05310 -0.05294 -1.97473 D67 1.17872 -0.00005 0.00000 -0.03076 -0.03056 1.14816 D68 2.72225 -0.00050 0.00000 -0.06652 -0.06660 2.65565 D69 -0.46042 0.00062 0.00000 -0.04418 -0.04422 -0.50465 D70 0.04256 -0.00018 0.00000 0.01038 0.01041 0.05297 D71 -2.93699 0.00003 0.00000 0.00446 0.00460 -2.93238 D72 3.03123 -0.00064 0.00000 -0.00328 -0.00338 3.02785 D73 0.05169 -0.00043 0.00000 -0.00920 -0.00919 0.04250 D74 1.69739 -0.00183 0.00000 -0.01493 -0.01499 1.68239 D75 -2.58626 -0.00038 0.00000 -0.00537 -0.00533 -2.59159 D76 -0.54042 0.00028 0.00000 -0.00372 -0.00336 -0.54378 D77 0.10420 0.00031 0.00000 0.06185 0.06179 0.16599 D78 -2.05740 -0.00017 0.00000 0.06954 0.06948 -1.98792 D79 2.22668 -0.00015 0.00000 0.07503 0.07492 2.30160 D80 -1.93044 -0.00076 0.00000 0.05618 0.05626 -1.87418 D81 2.19114 -0.00124 0.00000 0.06387 0.06396 2.25509 D82 0.19204 -0.00121 0.00000 0.06936 0.06939 0.26143 D83 2.31404 -0.00072 0.00000 0.04918 0.04928 2.36332 D84 0.15244 -0.00120 0.00000 0.05687 0.05698 0.20941 D85 -1.84666 -0.00117 0.00000 0.06236 0.06241 -1.78425 D86 -1.30852 0.00000 0.00000 -0.01197 -0.01247 -1.32098 D87 0.01578 -0.00029 0.00000 -0.02879 -0.02881 -0.01303 D88 3.13963 0.00030 0.00000 -0.01672 -0.01669 3.12294 D89 2.00412 -0.00001 0.00000 -0.00919 -0.00961 1.99451 D90 -1.11372 -0.00084 0.00000 -0.02542 -0.02585 -1.13957 D91 0.00259 0.00005 0.00000 0.04002 0.04014 0.04274 D92 -3.10662 -0.00083 0.00000 0.02238 0.02249 -3.08413 Item Value Threshold Converged? Maximum Force 0.015158 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.163983 0.001800 NO RMS Displacement 0.038294 0.001200 NO Predicted change in Energy=-1.219346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294149 -0.699009 0.739301 2 6 0 0.644814 0.136552 2.479658 3 6 0 1.212437 1.812591 0.426170 4 6 0 0.050826 0.115959 -0.359308 5 1 0 0.105990 -1.696723 0.941509 6 1 0 0.820438 -0.101854 -1.101597 7 6 0 1.928941 0.099189 1.941131 8 1 0 2.645724 -0.676895 2.247745 9 6 0 2.223284 0.937993 0.856591 10 1 0 3.151034 0.800357 0.282073 11 1 0 1.269464 2.338879 -0.541159 12 1 0 0.361522 -0.621047 3.230579 13 6 0 0.302760 2.400160 1.451416 14 1 0 0.892804 3.227528 1.945051 15 1 0 -0.595649 2.867683 0.970486 16 6 0 -0.121100 1.415696 2.543824 17 1 0 -1.224477 1.209306 2.483276 18 1 0 0.009397 1.879739 3.555924 19 6 0 -1.735273 -0.430987 1.023751 20 6 0 -1.144933 0.925993 -0.704833 21 8 0 -2.213982 0.544011 0.128129 22 8 0 -2.546840 -0.849986 1.830477 23 8 0 -1.381041 1.817112 -1.503702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.146779 0.000000 3 C 2.945503 2.710741 0.000000 4 C 1.410717 2.900513 2.201108 0.000000 5 H 1.093815 2.452984 3.715519 2.231812 0.000000 6 H 2.233339 3.593476 2.480491 1.091210 2.688555 7 C 2.650216 1.392978 2.396713 2.969784 2.747306 8 H 3.304352 2.172354 3.401469 3.762823 3.032581 9 C 3.005162 2.401712 1.404278 2.621778 3.381105 10 H 3.785028 3.398699 2.191698 3.238990 3.992813 11 H 3.648730 3.790221 1.102705 2.541559 4.453994 12 H 2.577295 1.103672 3.809378 3.677907 2.542089 13 C 3.235469 2.509622 1.491267 2.925708 4.133180 14 H 4.275557 3.146655 2.100288 3.962431 5.086691 15 H 3.586871 3.357890 2.163024 3.123823 4.618110 16 C 2.785360 1.492297 2.533832 3.185444 3.508011 17 H 2.747477 2.155241 3.245641 3.301831 3.548548 18 H 3.830856 2.144949 3.353681 4.294378 4.431205 19 C 1.493181 2.847206 3.752298 2.324253 2.235868 20 C 2.334522 3.737299 2.760872 1.485054 3.339745 21 O 2.367359 3.724034 3.665851 2.355881 3.326371 22 O 2.507604 3.403138 4.815969 3.532149 2.923138 23 O 3.541647 4.774467 3.232732 2.500761 4.531817 6 7 8 9 10 6 H 0.000000 7 C 3.244594 0.000000 8 H 3.857517 1.100044 0.000000 9 C 2.623692 1.402304 2.172931 0.000000 10 H 2.856608 2.176608 2.510274 1.099880 0.000000 11 H 2.544189 3.407769 4.332087 2.196807 2.566139 12 H 4.387245 2.153652 2.487301 3.395965 4.300634 13 C 3.611917 2.859852 3.948657 2.485993 3.469784 14 H 4.513545 3.295467 4.290556 2.863021 3.708943 15 H 3.888056 3.870435 4.970103 3.418049 4.334211 16 C 4.059378 2.509800 3.481654 2.927642 4.025049 17 H 4.330374 3.386787 4.311808 3.821880 4.915042 18 H 5.126110 3.076128 3.898453 3.615879 4.664017 19 C 3.340224 3.814333 4.555411 4.191923 5.093358 20 C 2.253126 4.139255 5.065181 3.712557 4.409660 21 O 3.337225 4.544078 5.440600 4.513890 5.373342 22 O 4.527176 4.576657 5.212177 5.186463 6.130820 23 O 2.947988 5.076822 6.042207 4.397158 4.976192 11 12 13 14 15 11 H 0.000000 12 H 4.879706 0.000000 13 C 2.215543 3.506645 0.000000 14 H 2.666985 4.092233 1.129763 0.000000 15 H 2.458323 4.265610 1.121165 1.815147 0.000000 16 C 3.507572 2.202925 1.530419 2.160848 2.192911 17 H 4.079570 2.534570 2.194384 2.974187 2.331132 18 H 4.310994 2.546325 2.187659 2.278564 2.833126 19 C 4.376020 3.050043 3.514523 4.597860 3.490387 20 C 2.802205 4.488899 2.986368 4.058488 2.622702 21 O 3.975411 4.197115 3.395639 4.489386 2.954322 22 O 5.509782 3.235933 4.339050 5.335766 4.285766 23 O 2.867736 5.603085 3.450776 4.365037 2.800384 16 17 18 19 20 16 C 0.000000 17 H 1.124146 0.000000 18 H 1.121032 1.767060 0.000000 19 C 2.885553 2.254260 3.846457 0.000000 20 C 3.441195 3.201662 4.516212 2.275500 0.000000 21 O 3.312940 2.639783 4.298531 1.407807 1.408049 22 O 3.395054 2.532878 4.118606 1.218609 3.398124 23 O 4.258058 4.036080 5.247577 3.401095 1.219849 21 22 23 21 O 0.000000 22 O 2.225312 0.000000 23 O 2.231020 4.425975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318351 0.722920 -1.106799 2 6 0 -1.331483 1.391149 0.093274 3 6 0 -1.372438 -1.317940 0.178544 4 6 0 0.272928 -0.686669 -1.140221 5 1 0 0.050726 1.387647 -1.933205 6 1 0 -0.113895 -1.295740 -1.958841 7 6 0 -2.294534 0.727742 -0.663570 8 1 0 -2.928073 1.277285 -1.375418 9 6 0 -2.303179 -0.674497 -0.653140 10 1 0 -2.910620 -1.232924 -1.380402 11 1 0 -1.154460 -2.394928 0.086130 12 1 0 -1.222457 2.483039 -0.024975 13 6 0 -1.027490 -0.677950 1.480581 14 1 0 -1.892623 -0.904466 2.170944 15 1 0 -0.109982 -1.143343 1.926226 16 6 0 -0.878534 0.843347 1.405410 17 1 0 0.185483 1.146508 1.604575 18 1 0 -1.455431 1.330880 2.233791 19 6 0 1.479427 1.084388 -0.240292 20 6 0 1.351701 -1.187500 -0.250951 21 8 0 2.081361 -0.091150 0.247260 22 8 0 1.990585 2.128892 0.124035 23 8 0 1.710907 -2.288228 0.132975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176495 0.8877839 0.6821555 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9306483679 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.016296 0.001158 0.011942 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473641996689E-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 -0.003533035 -0.002735654 -0.002171955 2 6 -0.002833363 0.000459843 0.005556445 3 6 0.004844418 -0.011484319 0.002102446 4 6 0.001592019 0.005020219 0.003088132 5 1 0.002282763 0.001494472 0.001762561 6 1 0.000456856 0.001034369 0.000079261 7 6 0.004737081 0.004947471 -0.007797291 8 1 -0.000644470 -0.000179564 -0.000422311 9 6 -0.008920722 0.002855671 0.002303200 10 1 -0.001512402 0.000749788 0.000062444 11 1 0.002139127 0.000468948 0.002010562 12 1 -0.002211954 -0.000768295 -0.001542076 13 6 0.002045304 -0.002016931 0.005608639 14 1 -0.002393521 0.000962557 -0.001468863 15 1 -0.000425210 -0.001574168 -0.000324325 16 6 0.000771851 0.000310954 -0.008586091 17 1 -0.000307026 0.001503740 -0.000647911 18 1 0.004743301 0.001214821 0.001050330 19 6 0.002184774 -0.000311804 -0.001205909 20 6 0.000490295 -0.001456366 -0.000264062 21 8 -0.000133330 0.001421537 0.000325316 22 8 -0.002914496 -0.003392753 0.003168937 23 8 -0.000458260 0.001475464 -0.002687480 ------------------------------------------------------------------- Cartesian Forces: Max 0.011484319 RMS 0.003179933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010614596 RMS 0.001502231 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06455 -0.00254 0.00852 0.01082 0.01480 Eigenvalues --- 0.01872 0.01966 0.02300 0.02398 0.02753 Eigenvalues --- 0.02809 0.03226 0.03360 0.03536 0.03931 Eigenvalues --- 0.04674 0.04937 0.05454 0.05633 0.06192 Eigenvalues --- 0.06881 0.06939 0.07278 0.07381 0.08150 Eigenvalues --- 0.08236 0.09778 0.10175 0.10740 0.11259 Eigenvalues --- 0.11609 0.12026 0.13415 0.15437 0.15733 Eigenvalues --- 0.16049 0.16730 0.20335 0.21770 0.24985 Eigenvalues --- 0.26710 0.26974 0.29445 0.31686 0.33359 Eigenvalues --- 0.33936 0.34224 0.34300 0.34350 0.34454 Eigenvalues --- 0.34578 0.35286 0.35807 0.35828 0.37324 Eigenvalues --- 0.39004 0.40179 0.44302 0.50432 0.69079 Eigenvalues --- 0.75841 0.88065 1.086771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D30 1 0.52914 0.50372 0.17338 -0.16621 0.14971 D23 R2 D36 D60 D29 1 -0.14644 -0.14379 -0.13899 0.13665 0.13392 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16298 0.52914 -0.00131 -0.06455 2 R2 -0.01159 -0.14379 0.00014 -0.00254 3 R3 0.00871 -0.00719 -0.00070 0.00852 4 R4 -0.00687 0.01044 0.00002 0.01082 5 R5 0.05167 -0.10384 0.00052 0.01480 6 R6 0.00649 -0.00185 -0.00013 0.01872 7 R7 -0.00408 -0.00963 0.00070 0.01966 8 R8 -0.15503 0.50372 -0.00025 0.02300 9 R9 0.03254 -0.10777 0.00067 0.02398 10 R10 0.00664 -0.00073 -0.00085 0.02753 11 R11 0.02620 -0.01320 0.00073 0.02809 12 R12 0.00912 -0.00927 -0.00084 0.03226 13 R13 -0.00008 0.00340 -0.00025 0.03360 14 R14 0.00095 0.00008 -0.00005 0.03536 15 R15 -0.02339 0.09693 -0.00011 0.03931 16 R16 0.00098 0.00252 -0.00087 0.04674 17 R17 0.00270 0.00038 0.00052 0.04937 18 R18 0.01067 0.01159 -0.00007 0.05454 19 R19 -0.01445 0.01877 -0.00144 0.05633 20 R20 0.34704 0.02883 -0.00113 0.06192 21 R21 0.00358 0.00381 0.00020 0.06881 22 R22 0.00441 -0.01319 -0.00065 0.06939 23 R23 -0.00821 -0.00146 0.00020 0.07278 24 R24 -0.01190 0.00890 0.00089 0.07381 25 R25 -0.01291 -0.01108 -0.00087 0.08150 26 R26 -0.00338 -0.00625 0.00113 0.08236 27 A1 -0.04307 0.00771 -0.00363 0.09778 28 A2 0.05906 -0.09651 -0.00167 0.10175 29 A3 0.05094 -0.05829 -0.00389 0.10740 30 A4 -0.01132 0.04921 -0.00054 0.11259 31 A5 0.01324 0.01866 -0.00012 0.11609 32 A6 -0.04379 0.02133 -0.00010 0.12026 33 A7 0.03046 -0.09418 -0.00060 0.13415 34 A8 -0.00576 -0.02925 0.00228 0.15437 35 A9 0.00474 -0.02198 -0.00047 0.15733 36 A10 0.02521 0.00882 -0.00155 0.16049 37 A11 -0.07591 0.04701 -0.00150 0.16730 38 A12 0.03632 0.00969 -0.00026 0.20335 39 A13 0.00718 -0.05058 0.00018 0.21770 40 A14 0.06940 -0.03990 -0.00048 0.24985 41 A15 0.01555 -0.03999 0.00064 0.26710 42 A16 -0.00688 0.01477 -0.00147 0.26974 43 A17 -0.02122 0.03590 -0.00323 0.29445 44 A18 -0.00508 -0.00350 0.00100 0.31686 45 A19 0.08106 -0.02994 0.00254 0.33359 46 A20 -0.01978 0.03740 0.00245 0.33936 47 A21 -0.00964 0.01505 0.00024 0.34224 48 A22 0.00839 -0.06296 -0.00025 0.34300 49 A23 0.02382 -0.05139 0.00011 0.34350 50 A24 -0.02246 0.01430 0.00145 0.34454 51 A25 -0.02483 0.01535 -0.00166 0.34578 52 A26 0.01692 0.01801 -0.00107 0.35286 53 A27 0.01303 -0.03059 -0.00015 0.35807 54 A28 -0.00299 0.01587 -0.00001 0.35828 55 A29 -0.00662 0.02161 -0.00434 0.37324 56 A30 0.01109 -0.03644 -0.00010 0.39004 57 A31 0.01248 -0.00377 -0.00013 0.40179 58 A32 0.01920 -0.00128 -0.01253 0.44302 59 A33 -0.06089 0.03322 -0.00454 0.50432 60 A34 -0.01501 -0.00266 0.00205 0.69079 61 A35 0.02067 -0.02881 0.00371 0.75841 62 A36 0.02498 0.00004 0.00305 0.88065 63 A37 -0.03723 0.03923 -0.00834 1.08677 64 A38 0.07803 -0.00505 0.000001000.00000 65 A39 0.06566 -0.00333 0.000001000.00000 66 A40 0.05570 -0.01518 0.000001000.00000 67 A41 0.06581 0.00398 0.000001000.00000 68 A42 0.07967 0.04193 0.000001000.00000 69 A43 -0.37673 -0.02356 0.000001000.00000 70 A44 -0.01142 -0.01008 0.000001000.00000 71 A45 0.02658 0.01194 0.000001000.00000 72 A46 -0.01507 -0.00175 0.000001000.00000 73 A47 0.00134 -0.00237 0.000001000.00000 74 A48 0.00549 -0.00208 0.000001000.00000 75 A49 -0.00672 0.00462 0.000001000.00000 76 A50 0.00761 -0.02363 0.000001000.00000 77 A51 -0.01652 0.01838 0.000001000.00000 78 D1 0.02765 -0.02161 0.000001000.00000 79 D2 -0.00486 -0.00162 0.000001000.00000 80 D3 -0.04270 0.00173 0.000001000.00000 81 D4 0.02785 -0.00772 0.000001000.00000 82 D5 -0.00466 0.01227 0.000001000.00000 83 D6 -0.04250 0.01562 0.000001000.00000 84 D7 0.00650 -0.02055 0.000001000.00000 85 D8 -0.02601 -0.00056 0.000001000.00000 86 D9 -0.06386 0.00279 0.000001000.00000 87 D10 -0.00958 0.01385 0.000001000.00000 88 D11 0.05896 -0.07608 0.000001000.00000 89 D12 -0.06336 0.07683 0.000001000.00000 90 D13 -0.04666 0.11040 0.000001000.00000 91 D14 0.02189 0.02047 0.000001000.00000 92 D15 -0.10044 0.17338 0.000001000.00000 93 D16 0.03574 -0.04066 0.000001000.00000 94 D17 0.10429 -0.13059 0.000001000.00000 95 D18 -0.01804 0.02232 0.000001000.00000 96 D19 -0.01039 -0.00458 0.000001000.00000 97 D20 -0.02805 -0.02434 0.000001000.00000 98 D21 0.01204 0.00389 0.000001000.00000 99 D22 -0.00562 -0.01588 0.000001000.00000 100 D23 0.07636 -0.14644 0.000001000.00000 101 D24 0.05870 -0.16621 0.000001000.00000 102 D25 -0.03334 0.05867 0.000001000.00000 103 D26 0.00257 0.07446 0.000001000.00000 104 D27 -0.01671 -0.02851 0.000001000.00000 105 D28 0.01921 -0.01272 0.000001000.00000 106 D29 -0.04191 0.13392 0.000001000.00000 107 D30 -0.00600 0.14971 0.000001000.00000 108 D31 -0.02117 0.01451 0.000001000.00000 109 D32 0.16790 0.01362 0.000001000.00000 110 D33 -0.21629 -0.02481 0.000001000.00000 111 D34 -0.00137 -0.09967 0.000001000.00000 112 D35 0.18770 -0.10056 0.000001000.00000 113 D36 -0.19649 -0.13899 0.000001000.00000 114 D37 -0.02722 0.05680 0.000001000.00000 115 D38 0.16185 0.05591 0.000001000.00000 116 D39 -0.22234 0.01748 0.000001000.00000 117 D40 -0.00493 0.00419 0.000001000.00000 118 D41 -0.00953 -0.00181 0.000001000.00000 119 D42 0.01014 -0.00455 0.000001000.00000 120 D43 -0.00676 0.01133 0.000001000.00000 121 D44 -0.01136 0.00532 0.000001000.00000 122 D45 0.00831 0.00259 0.000001000.00000 123 D46 0.01292 -0.01359 0.000001000.00000 124 D47 0.00832 -0.01960 0.000001000.00000 125 D48 0.02799 -0.02233 0.000001000.00000 126 D49 0.07333 -0.02976 0.000001000.00000 127 D50 0.08498 -0.02569 0.000001000.00000 128 D51 -0.01261 0.04799 0.000001000.00000 129 D52 -0.00096 0.05206 0.000001000.00000 130 D53 0.09187 -0.09832 0.000001000.00000 131 D54 0.10351 -0.09425 0.000001000.00000 132 D55 -0.07516 0.04584 0.000001000.00000 133 D56 -0.07620 0.03992 0.000001000.00000 134 D57 -0.07488 0.06523 0.000001000.00000 135 D58 -0.08599 0.11726 0.000001000.00000 136 D59 -0.08703 0.11134 0.000001000.00000 137 D60 -0.08571 0.13665 0.000001000.00000 138 D61 0.01301 -0.02447 0.000001000.00000 139 D62 0.01196 -0.03040 0.000001000.00000 140 D63 0.01329 -0.00509 0.000001000.00000 141 D64 0.01862 -0.04208 0.000001000.00000 142 D65 0.02608 -0.02997 0.000001000.00000 143 D66 -0.07469 0.00557 0.000001000.00000 144 D67 -0.06723 0.01768 0.000001000.00000 145 D68 -0.09614 0.10937 0.000001000.00000 146 D69 -0.08868 0.12149 0.000001000.00000 147 D70 -0.01730 -0.04819 0.000001000.00000 148 D71 -0.02712 -0.05768 0.000001000.00000 149 D72 0.01458 -0.02801 0.000001000.00000 150 D73 0.00476 -0.03750 0.000001000.00000 151 D74 -0.04143 0.02254 0.000001000.00000 152 D75 -0.02496 0.01584 0.000001000.00000 153 D76 0.00478 -0.02033 0.000001000.00000 154 D77 0.03309 -0.03468 0.000001000.00000 155 D78 -0.15683 -0.02966 0.000001000.00000 156 D79 0.21613 -0.02760 0.000001000.00000 157 D80 0.03946 -0.03034 0.000001000.00000 158 D81 -0.15045 -0.02533 0.000001000.00000 159 D82 0.22251 -0.02327 0.000001000.00000 160 D83 0.03158 -0.01023 0.000001000.00000 161 D84 -0.15833 -0.00522 0.000001000.00000 162 D85 0.21462 -0.00316 0.000001000.00000 163 D86 0.08869 -0.06536 0.000001000.00000 164 D87 -0.00088 -0.03032 0.000001000.00000 165 D88 0.01317 -0.01474 0.000001000.00000 166 D89 0.01631 0.01280 0.000001000.00000 167 D90 -0.00220 -0.00787 0.000001000.00000 168 D91 -0.01037 0.04283 0.000001000.00000 169 D92 -0.01638 0.03335 0.000001000.00000 RFO step: Lambda0=2.668509900D-05 Lambda=-2.55170943D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.03315369 RMS(Int)= 0.00601619 Iteration 2 RMS(Cart)= 0.00591067 RMS(Int)= 0.00021353 Iteration 3 RMS(Cart)= 0.00001368 RMS(Int)= 0.00021324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05682 -0.00155 0.00000 0.02217 0.02236 4.07919 R2 2.66587 0.00038 0.00000 -0.00238 -0.00226 2.66361 R3 2.06701 -0.00020 0.00000 -0.00152 -0.00152 2.06549 R4 2.82170 -0.00050 0.00000 -0.00818 -0.00819 2.81351 R5 2.63235 0.00252 0.00000 -0.00091 -0.00089 2.63146 R6 2.08564 0.00005 0.00000 0.00075 0.00075 2.08639 R7 2.82003 -0.00266 0.00000 -0.00194 -0.00171 2.81832 R8 4.15949 -0.00347 0.00000 -0.02073 -0.02071 4.13878 R9 2.65370 -0.01061 0.00000 -0.03726 -0.03720 2.61650 R10 2.08381 -0.00143 0.00000 -0.00419 -0.00419 2.07962 R11 2.81809 -0.00136 0.00000 -0.00679 -0.00675 2.81133 R12 2.06209 0.00006 0.00000 -0.00002 -0.00002 2.06206 R13 2.80634 0.00043 0.00000 0.00095 0.00091 2.80726 R14 2.07878 -0.00041 0.00000 -0.00008 -0.00008 2.07870 R15 2.64997 -0.00632 0.00000 -0.01007 -0.00999 2.63998 R16 2.07847 -0.00140 0.00000 -0.00317 -0.00317 2.07530 R17 2.13494 -0.00119 0.00000 -0.00153 -0.00153 2.13342 R18 2.11869 0.00013 0.00000 0.00032 0.00058 2.11927 R19 2.89207 -0.00743 0.00000 -0.00217 -0.00198 2.89009 R20 8.09892 0.00168 0.00000 0.28560 0.28513 8.38405 R21 2.12433 0.00006 0.00000 0.00109 0.00109 2.12542 R22 2.11844 0.00200 0.00000 -0.00326 -0.00326 2.11519 R23 2.66037 0.00182 0.00000 0.00410 0.00413 2.66450 R24 2.30284 0.00394 0.00000 0.00490 0.00516 2.30800 R25 2.66083 0.00113 0.00000 0.00226 0.00225 2.66308 R26 2.30518 0.00293 0.00000 0.00268 0.00268 2.30786 A1 1.87499 -0.00142 0.00000 -0.01235 -0.01314 1.86185 A2 1.61596 -0.00028 0.00000 -0.00174 -0.00137 1.61459 A3 1.76995 0.00029 0.00000 -0.00823 -0.00772 1.76223 A4 2.19131 0.00008 0.00000 0.00226 0.00212 2.19342 A5 1.85529 0.00079 0.00000 0.00676 0.00690 1.86219 A6 2.07325 -0.00002 0.00000 0.00398 0.00367 2.07692 A7 1.65023 -0.00062 0.00000 -0.02067 -0.02093 1.62930 A8 1.74379 -0.00110 0.00000 -0.00498 -0.00479 1.73900 A9 1.71529 0.00083 0.00000 0.00627 0.00639 1.72169 A10 2.07288 0.00180 0.00000 0.00767 0.00760 2.08047 A11 2.10918 -0.00252 0.00000 0.00064 0.00045 2.10964 A12 2.01240 0.00108 0.00000 0.00048 0.00053 2.01293 A13 1.57999 0.00070 0.00000 0.00823 0.00787 1.58786 A14 1.65302 -0.00022 0.00000 -0.00361 -0.00336 1.64966 A15 1.79992 0.00031 0.00000 0.00568 0.00584 1.80576 A16 2.12810 -0.00077 0.00000 -0.00482 -0.00477 2.12333 A17 2.06436 0.00030 0.00000 -0.00307 -0.00307 2.06129 A18 2.03375 0.00016 0.00000 0.00402 0.00390 2.03766 A19 1.87176 0.00000 0.00000 0.01220 0.01175 1.88351 A20 2.19802 0.00019 0.00000 -0.00305 -0.00318 2.19484 A21 1.87486 0.00021 0.00000 -0.00181 -0.00198 1.87288 A22 1.59520 -0.00088 0.00000 -0.00990 -0.00970 1.58550 A23 1.65843 0.00125 0.00000 0.02652 0.02672 1.68515 A24 2.11589 -0.00051 0.00000 -0.00713 -0.00720 2.10869 A25 2.10813 0.00018 0.00000 -0.00160 -0.00156 2.10657 A26 2.06741 -0.00083 0.00000 0.00478 0.00465 2.07206 A27 2.09532 0.00065 0.00000 -0.00418 -0.00412 2.09120 A28 2.04710 0.00223 0.00000 0.00096 0.00088 2.04798 A29 2.12353 -0.00211 0.00000 -0.00352 -0.00347 2.12005 A30 2.10155 -0.00010 0.00000 0.00324 0.00327 2.10481 A31 1.84455 -0.00013 0.00000 0.00046 0.00044 1.84500 A32 1.93713 0.00076 0.00000 0.00514 0.00546 1.94259 A33 1.98912 -0.00019 0.00000 0.00043 -0.00010 1.98902 A34 1.87607 -0.00006 0.00000 0.00238 0.00215 1.87821 A35 1.87953 0.00051 0.00000 0.00000 0.00039 1.87992 A36 1.93103 -0.00085 0.00000 -0.00797 -0.00790 1.92313 A37 1.48772 0.00082 0.00000 -0.04388 -0.04393 1.44379 A38 1.95902 0.00109 0.00000 -0.00785 -0.00816 1.95086 A39 1.92205 0.00038 0.00000 0.00037 0.00048 1.92253 A40 1.91123 -0.00061 0.00000 0.00655 0.00661 1.91784 A41 1.92996 -0.00103 0.00000 -0.00043 -0.00053 1.92943 A42 1.92402 -0.00126 0.00000 0.00444 0.00473 1.92874 A43 1.81201 0.00143 0.00000 -0.00244 -0.00249 1.80952 A44 1.90848 -0.00075 0.00000 -0.00515 -0.00533 1.90315 A45 2.35626 0.00003 0.00000 -0.00019 0.00029 2.35655 A46 2.01842 0.00072 0.00000 0.00533 0.00503 2.02345 A47 1.90257 -0.00060 0.00000 -0.00371 -0.00373 1.89884 A48 2.35560 -0.00015 0.00000 -0.00037 -0.00036 2.35524 A49 2.02488 0.00074 0.00000 0.00409 0.00410 2.02898 A50 1.88185 0.00040 0.00000 0.00294 0.00299 1.88484 A51 0.74616 -0.00057 0.00000 -0.02023 -0.02030 0.72586 D1 -0.97366 0.00142 0.00000 -0.04222 -0.04200 -1.01566 D2 -3.07268 -0.00007 0.00000 -0.04404 -0.04394 -3.11662 D3 1.15736 -0.00115 0.00000 -0.04498 -0.04500 1.11236 D4 1.27130 0.00095 0.00000 -0.04433 -0.04424 1.22705 D5 -0.82772 -0.00054 0.00000 -0.04614 -0.04618 -0.87391 D6 -2.88087 -0.00162 0.00000 -0.04709 -0.04724 -2.92811 D7 -2.91644 0.00090 0.00000 -0.04205 -0.04208 -2.95852 D8 1.26772 -0.00058 0.00000 -0.04387 -0.04402 1.22370 D9 -0.78542 -0.00166 0.00000 -0.04481 -0.04508 -0.83050 D10 -0.07078 0.00058 0.00000 0.05514 0.05513 -0.01566 D11 1.75947 -0.00050 0.00000 0.05048 0.05025 1.80972 D12 -1.83625 -0.00089 0.00000 0.02162 0.02145 -1.81480 D13 -1.92801 0.00210 0.00000 0.06660 0.06680 -1.86120 D14 -0.09775 0.00102 0.00000 0.06194 0.06193 -0.03582 D15 2.58971 0.00063 0.00000 0.03308 0.03313 2.62284 D16 1.81294 0.00067 0.00000 0.04369 0.04397 1.85691 D17 -2.63999 -0.00042 0.00000 0.03904 0.03910 -2.60090 D18 0.04747 -0.00080 0.00000 0.01018 0.01030 0.05777 D19 1.93491 -0.00064 0.00000 -0.01476 -0.01544 1.91947 D20 -1.19950 -0.00055 0.00000 -0.01344 -0.01420 -1.21370 D21 -0.02285 0.00053 0.00000 -0.00024 -0.00028 -0.02313 D22 3.12592 0.00062 0.00000 0.00109 0.00096 3.12688 D23 -2.61329 -0.00080 0.00000 -0.02049 -0.02056 -2.63384 D24 0.53549 -0.00071 0.00000 -0.01917 -0.01931 0.51617 D25 -1.80141 0.00074 0.00000 0.01598 0.01603 -1.78538 D26 1.17220 0.00082 0.00000 0.00881 0.00885 1.18104 D27 0.01247 -0.00051 0.00000 -0.00023 -0.00025 0.01221 D28 2.98607 -0.00043 0.00000 -0.00740 -0.00744 2.97864 D29 2.69347 0.00069 0.00000 0.02142 0.02150 2.71497 D30 -0.61611 0.00077 0.00000 0.01425 0.01432 -0.60179 D31 -1.28108 -0.00005 0.00000 -0.02458 -0.02411 -1.30519 D32 0.87726 -0.00033 0.00000 -0.03046 -0.03022 0.84705 D33 2.85926 0.00125 0.00000 -0.02956 -0.02926 2.83000 D34 0.47102 -0.00091 0.00000 -0.04510 -0.04492 0.42610 D35 2.62936 -0.00119 0.00000 -0.05098 -0.05102 2.57834 D36 -1.67183 0.00039 0.00000 -0.05008 -0.05006 -1.72189 D37 -3.11614 0.00046 0.00000 -0.02235 -0.02218 -3.13832 D38 -0.95779 0.00018 0.00000 -0.02824 -0.02829 -0.98608 D39 1.02420 0.00177 0.00000 -0.02733 -0.02733 0.99687 D40 1.10938 0.00029 0.00000 -0.04106 -0.04136 1.06802 D41 -1.13308 0.00046 0.00000 -0.03703 -0.03708 -1.17016 D42 3.02918 0.00097 0.00000 -0.03087 -0.03081 2.99838 D43 -3.04267 -0.00042 0.00000 -0.04529 -0.04556 -3.08824 D44 0.99806 -0.00026 0.00000 -0.04125 -0.04128 0.95677 D45 -1.12287 0.00026 0.00000 -0.03509 -0.03501 -1.15788 D46 -0.97196 -0.00025 0.00000 -0.04092 -0.04122 -1.01318 D47 3.06877 -0.00009 0.00000 -0.03689 -0.03694 3.03183 D48 0.94785 0.00042 0.00000 -0.03073 -0.03067 0.91718 D49 -1.22637 -0.00052 0.00000 -0.00238 -0.00232 -1.22868 D50 1.75689 -0.00035 0.00000 0.00280 0.00285 1.75973 D51 -2.89985 -0.00065 0.00000 -0.00293 -0.00290 -2.90275 D52 0.08340 -0.00048 0.00000 0.00224 0.00227 0.08567 D53 0.61042 0.00027 0.00000 0.00826 0.00828 0.61870 D54 -2.68952 0.00044 0.00000 0.01344 0.01345 -2.67607 D55 3.06204 0.00126 0.00000 -0.02620 -0.02654 3.03551 D56 -1.19242 0.00150 0.00000 -0.02054 -0.02098 -1.21339 D57 1.00170 0.00083 0.00000 -0.02674 -0.02725 0.97446 D58 1.35463 0.00016 0.00000 -0.03820 -0.03819 1.31644 D59 -2.89982 0.00040 0.00000 -0.03254 -0.03264 -2.93246 D60 -0.70570 -0.00027 0.00000 -0.03874 -0.03891 -0.74461 D61 -1.43809 0.00123 0.00000 -0.02584 -0.02582 -1.46391 D62 0.59063 0.00147 0.00000 -0.02018 -0.02026 0.57037 D63 2.78475 0.00081 0.00000 -0.02638 -0.02653 2.75822 D64 -0.05759 0.00089 0.00000 -0.01668 -0.01677 -0.07436 D65 3.06530 0.00064 0.00000 -0.01588 -0.01597 3.04933 D66 -1.97473 0.00039 0.00000 -0.03902 -0.03885 -2.01358 D67 1.14816 0.00014 0.00000 -0.03823 -0.03805 1.11011 D68 2.65565 0.00073 0.00000 -0.04271 -0.04269 2.61296 D69 -0.50465 0.00048 0.00000 -0.04191 -0.04189 -0.54654 D70 0.05297 -0.00020 0.00000 0.00343 0.00350 0.05647 D71 -2.93238 -0.00017 0.00000 -0.00103 -0.00098 -2.93336 D72 3.02785 -0.00017 0.00000 -0.00344 -0.00338 3.02447 D73 0.04250 -0.00014 0.00000 -0.00790 -0.00785 0.03464 D74 1.68239 -0.00034 0.00000 -0.01856 -0.01834 1.66405 D75 -2.59159 -0.00013 0.00000 -0.01394 -0.01367 -2.60526 D76 -0.54378 -0.00002 0.00000 -0.01692 -0.01628 -0.56006 D77 0.16599 -0.00060 0.00000 0.04859 0.04853 0.21452 D78 -1.98792 -0.00112 0.00000 0.05409 0.05411 -1.93381 D79 2.30160 -0.00153 0.00000 0.05473 0.05471 2.35631 D80 -1.87418 -0.00066 0.00000 0.04778 0.04778 -1.82640 D81 2.25509 -0.00118 0.00000 0.05327 0.05337 2.30846 D82 0.26143 -0.00159 0.00000 0.05391 0.05396 0.31539 D83 2.36332 -0.00042 0.00000 0.04932 0.04932 2.41265 D84 0.20941 -0.00094 0.00000 0.05481 0.05491 0.26432 D85 -1.78425 -0.00136 0.00000 0.05546 0.05551 -1.72875 D86 -1.32098 0.00004 0.00000 -0.01054 -0.01098 -1.33196 D87 -0.01303 0.00001 0.00000 -0.01037 -0.01043 -0.02346 D88 3.12294 -0.00006 0.00000 -0.01142 -0.01142 3.11151 D89 1.99451 -0.00101 0.00000 -0.01927 -0.01966 1.97485 D90 -1.13957 -0.00091 0.00000 -0.01785 -0.01832 -1.15788 D91 0.04274 -0.00054 0.00000 0.01658 0.01670 0.05944 D92 -3.08413 -0.00034 0.00000 0.01598 0.01611 -3.06802 Item Value Threshold Converged? Maximum Force 0.010615 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.186496 0.001800 NO RMS Displacement 0.036230 0.001200 NO Predicted change in Energy=-8.270772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283435 -0.706916 0.729608 2 6 0 0.628452 0.157875 2.484660 3 6 0 1.232312 1.801683 0.425685 4 6 0 0.041373 0.136332 -0.352143 5 1 0 0.155047 -1.688543 0.926618 6 1 0 0.794428 -0.066877 -1.115245 7 6 0 1.910840 0.105112 1.944497 8 1 0 2.617702 -0.679750 2.251648 9 6 0 2.215745 0.927844 0.857387 10 1 0 3.140883 0.777797 0.284977 11 1 0 1.303217 2.317759 -0.543703 12 1 0 0.329601 -0.592745 3.237142 13 6 0 0.342769 2.415923 1.447769 14 1 0 0.963367 3.210935 1.955070 15 1 0 -0.535746 2.924203 0.970738 16 6 0 -0.133044 1.439585 2.524498 17 1 0 -1.234565 1.239379 2.416924 18 1 0 -0.046114 1.902650 3.539813 19 6 0 -1.726591 -0.488874 1.023586 20 6 0 -1.172069 0.930994 -0.672915 21 8 0 -2.231920 0.491744 0.145458 22 8 0 -2.523773 -0.948676 1.826556 23 8 0 -1.426484 1.844814 -1.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.158613 0.000000 3 C 2.946681 2.702985 0.000000 4 C 1.409522 2.896994 2.190148 0.000000 5 H 1.093011 2.461883 3.686884 2.231215 0.000000 6 H 2.230452 3.610730 2.461245 1.091196 2.684737 7 C 2.636321 1.392507 2.376035 2.961493 2.708522 8 H 3.276270 2.170950 3.378011 3.752758 2.972884 9 C 2.989092 2.400076 1.384595 2.611006 3.331179 10 H 3.758727 3.396353 2.170434 3.228679 3.925526 11 H 3.645194 3.780395 1.100489 2.527364 4.419343 12 H 2.583907 1.104070 3.801639 3.673907 2.563155 13 C 3.264967 2.501107 1.487694 2.920113 4.141676 14 H 4.290201 3.116698 2.096983 3.953036 5.071093 15 H 3.647853 3.361531 2.164062 3.139317 4.664394 16 C 2.802091 1.491390 2.529887 3.162903 3.524401 17 H 2.745860 2.155243 3.219736 3.242293 3.567178 18 H 3.842319 2.147703 3.367842 4.274910 4.445889 19 C 1.488847 2.845918 3.789360 2.325771 2.233645 20 C 2.332270 3.716162 2.783176 1.485538 3.343907 21 O 2.361060 3.710129 3.714211 2.354099 3.325879 22 O 2.506163 3.405008 4.861592 3.536091 2.921192 23 O 3.540390 4.742179 3.249588 2.502320 4.538376 6 7 8 9 10 6 H 0.000000 7 C 3.261591 0.000000 8 H 3.877616 1.100002 0.000000 9 C 2.626954 1.397020 2.165616 0.000000 10 H 2.860061 2.172445 2.503189 1.098202 0.000000 11 H 2.504399 3.384694 4.304291 2.174311 2.536772 12 H 4.408613 2.158298 2.492825 3.396022 4.300810 13 C 3.596850 2.836447 3.924886 2.463934 3.444559 14 H 4.494377 3.247146 4.238186 2.825927 3.667553 15 H 3.881655 3.857624 4.957161 3.401324 4.312184 16 C 4.046895 2.508920 3.483193 2.925398 4.021445 17 H 4.277772 3.376880 4.307010 3.799191 4.889049 18 H 5.123974 3.099330 3.927350 3.641657 4.692143 19 C 3.332899 3.798921 4.518568 4.192461 5.083533 20 C 2.249113 4.127621 5.050735 3.717407 4.420699 21 O 3.325689 4.533043 5.415465 4.525345 5.382221 22 O 4.521306 4.559624 5.166022 5.188800 6.119272 23 O 2.948537 5.062963 6.030997 4.403917 4.998229 11 12 13 14 15 11 H 0.000000 12 H 4.869676 0.000000 13 C 2.213156 3.500586 0.000000 14 H 2.675281 4.063662 1.128955 0.000000 15 H 2.458270 4.272509 1.121471 1.816167 0.000000 16 C 3.499699 2.202786 1.529372 2.159640 2.186419 17 H 4.045807 2.544808 2.193513 2.988520 2.327753 18 H 4.320661 2.541607 2.188910 2.289557 2.807749 19 C 4.417389 3.023002 3.591661 4.668203 3.615246 20 C 2.840220 4.457054 2.999508 4.082220 2.660712 21 O 4.038126 4.158847 3.468068 4.569305 3.078141 22 O 5.561795 3.202839 4.436334 5.429458 4.436650 23 O 2.912409 5.560682 3.436275 4.372493 2.789349 16 17 18 19 20 16 C 0.000000 17 H 1.124724 0.000000 18 H 1.119308 1.764434 0.000000 19 C 2.917376 2.273837 3.856785 0.000000 20 C 3.400248 3.105818 4.467546 2.280710 0.000000 21 O 3.311119 2.590990 4.276686 1.409992 1.409240 22 O 3.450579 2.607330 4.147783 1.221341 3.406995 23 O 4.191825 3.910977 5.169971 3.408220 1.221269 21 22 23 21 O 0.000000 22 O 2.232952 0.000000 23 O 2.236065 4.437565 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350791 0.735892 -1.088325 2 6 0 -1.271057 1.420508 0.160884 3 6 0 -1.443462 -1.276309 0.101056 4 6 0 0.257473 -0.669656 -1.138112 5 1 0 0.081878 1.421568 -1.895918 6 1 0 -0.124451 -1.254007 -1.976788 7 6 0 -2.245627 0.833229 -0.641858 8 1 0 -2.838662 1.441277 -1.340851 9 6 0 -2.314673 -0.560754 -0.702732 10 1 0 -2.931263 -1.057168 -1.463940 11 1 0 -1.276639 -2.354301 -0.044476 12 1 0 -1.105877 2.510309 0.097482 13 6 0 -1.110852 -0.722175 1.441033 14 1 0 -2.017794 -0.914720 2.085177 15 1 0 -0.245081 -1.265078 1.902977 16 6 0 -0.850401 0.784856 1.442773 17 1 0 0.235800 0.997532 1.642621 18 1 0 -1.377916 1.272999 2.300849 19 6 0 1.524294 1.056518 -0.229982 20 6 0 1.316728 -1.214634 -0.250531 21 8 0 2.091548 -0.145210 0.241347 22 8 0 2.068353 2.085339 0.140424 23 8 0 1.630188 -2.330536 0.134182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188631 0.8848903 0.6804160 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8427298816 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.014054 0.003685 0.016616 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473533090559E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.001532467 -0.003296865 -0.002704964 2 6 -0.001352377 -0.000450454 0.006793769 3 6 -0.006932681 0.003250438 -0.005485773 4 6 -0.000087042 0.002225088 0.001138029 5 1 0.002288181 0.001066870 0.001752410 6 1 0.001200013 0.001175312 0.000061934 7 6 0.003569412 -0.002151966 0.000694470 8 1 -0.000524739 -0.000513641 0.000178499 9 6 0.006861868 -0.005336185 0.003168679 10 1 0.000520458 -0.000551790 -0.000632307 11 1 0.001285888 0.002213086 0.000103958 12 1 -0.001545941 -0.000560339 -0.001812190 13 6 -0.003148183 0.000615355 0.007201934 14 1 -0.002146897 0.001592797 -0.001246432 15 1 -0.000015365 -0.001255367 -0.000739070 16 6 0.000114195 -0.000765523 -0.009467765 17 1 -0.000187601 0.001103536 -0.000992665 18 1 0.005203397 0.001548997 0.001959524 19 6 -0.002585974 0.000208816 0.001525825 20 6 -0.000974482 0.000164764 -0.001025394 21 8 -0.000873606 0.001616787 0.001162650 22 8 0.001142058 -0.000250232 -0.001775360 23 8 -0.000278114 -0.001649483 0.000140238 ------------------------------------------------------------------- Cartesian Forces: Max 0.009467765 RMS 0.002733158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010788052 RMS 0.001313858 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06447 -0.00173 0.00846 0.01082 0.01473 Eigenvalues --- 0.01878 0.01975 0.02304 0.02395 0.02756 Eigenvalues --- 0.02825 0.03237 0.03368 0.03529 0.03951 Eigenvalues --- 0.04691 0.04902 0.05464 0.05627 0.06175 Eigenvalues --- 0.06873 0.06942 0.07275 0.07398 0.08129 Eigenvalues --- 0.08234 0.09709 0.10123 0.10687 0.11256 Eigenvalues --- 0.11561 0.12082 0.13392 0.15465 0.15733 Eigenvalues --- 0.16045 0.16445 0.20289 0.21774 0.24987 Eigenvalues --- 0.26702 0.27037 0.29506 0.31670 0.33401 Eigenvalues --- 0.33954 0.34225 0.34300 0.34351 0.34462 Eigenvalues --- 0.34601 0.35283 0.35807 0.35828 0.37545 Eigenvalues --- 0.39033 0.40194 0.44911 0.50571 0.69067 Eigenvalues --- 0.75645 0.88087 1.084551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D30 1 0.52870 0.50397 0.17280 -0.16670 0.15059 D23 R2 D36 D60 D29 1 -0.14624 -0.14415 -0.13756 0.13705 0.13431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16745 0.52870 -0.00085 -0.06447 2 R2 -0.00852 -0.14415 -0.00009 -0.00173 3 R3 0.00896 -0.00713 -0.00041 0.00846 4 R4 -0.00583 0.01134 -0.00012 0.01082 5 R5 0.05198 -0.10357 0.00052 0.01473 6 R6 0.00645 -0.00190 0.00000 0.01878 7 R7 -0.00378 -0.01028 0.00021 0.01975 8 R8 -0.15793 0.50397 -0.00007 0.02304 9 R9 0.03738 -0.10640 0.00097 0.02395 10 R10 0.00703 -0.00057 -0.00069 0.02756 11 R11 0.02673 -0.01211 0.00050 0.02825 12 R12 0.00926 -0.00920 -0.00101 0.03237 13 R13 0.00070 0.00314 -0.00091 0.03368 14 R14 0.00086 0.00009 0.00025 0.03529 15 R15 -0.02137 0.09724 0.00011 0.03951 16 R16 0.00115 0.00265 -0.00112 0.04691 17 R17 0.00266 0.00040 0.00035 0.04902 18 R18 0.01007 0.01168 -0.00047 0.05464 19 R19 -0.01544 0.01877 -0.00128 0.05627 20 R20 0.31507 0.02359 -0.00133 0.06175 21 R21 0.00335 0.00380 -0.00026 0.06873 22 R22 0.00459 -0.01328 -0.00060 0.06942 23 R23 -0.00931 -0.00145 0.00000 0.07275 24 R24 -0.01199 0.00838 0.00056 0.07398 25 R25 -0.01323 -0.01131 -0.00013 0.08129 26 R26 -0.00354 -0.00639 0.00020 0.08234 27 A1 -0.04068 0.00772 0.00233 0.09709 28 A2 0.05927 -0.09747 -0.00181 0.10123 29 A3 0.05188 -0.05719 -0.00114 0.10687 30 A4 -0.01199 0.04855 -0.00082 0.11256 31 A5 0.01314 0.01718 -0.00003 0.11561 32 A6 -0.04343 0.02025 0.00174 0.12082 33 A7 0.03225 -0.09243 -0.00102 0.13392 34 A8 -0.00445 -0.02905 0.00135 0.15465 35 A9 0.00568 -0.02339 0.00032 0.15733 36 A10 0.02529 0.00681 -0.00125 0.16045 37 A11 -0.07695 0.04626 -0.00206 0.16445 38 A12 0.03616 0.00909 0.00166 0.20289 39 A13 0.00743 -0.05210 -0.00062 0.21774 40 A14 0.06906 -0.03970 0.00026 0.24987 41 A15 0.01630 -0.03888 -0.00133 0.26702 42 A16 -0.00698 0.01594 0.00104 0.27037 43 A17 -0.02162 0.03687 0.00214 0.29506 44 A18 -0.00588 -0.00401 0.00017 0.31670 45 A19 0.07936 -0.03017 -0.00233 0.33401 46 A20 -0.02073 0.03827 -0.00144 0.33954 47 A21 -0.01126 0.01620 -0.00055 0.34225 48 A22 0.01023 -0.06197 -0.00005 0.34300 49 A23 0.02313 -0.05297 -0.00021 0.34351 50 A24 -0.02297 0.01668 -0.00091 0.34462 51 A25 -0.02375 0.01513 0.00163 0.34601 52 A26 0.01512 0.01847 -0.00130 0.35283 53 A27 0.01407 -0.03062 -0.00020 0.35807 54 A28 -0.00280 0.01534 -0.00019 0.35828 55 A29 -0.00663 0.02188 0.00604 0.37545 56 A30 0.01084 -0.03631 0.00054 0.39033 57 A31 0.01287 -0.00400 -0.00066 0.40194 58 A32 0.01797 -0.00063 0.00682 0.44911 59 A33 -0.06283 0.03475 0.00490 0.50571 60 A34 -0.01516 -0.00305 0.00594 0.69067 61 A35 0.02064 -0.02904 -0.00212 0.75645 62 A36 0.02790 -0.00137 -0.00151 0.88087 63 A37 -0.03201 0.04000 -0.00922 1.08455 64 A38 0.08026 -0.00568 0.000001000.00000 65 A39 0.06809 -0.00311 0.000001000.00000 66 A40 0.05718 -0.01528 0.000001000.00000 67 A41 0.06828 0.00395 0.000001000.00000 68 A42 0.08081 0.04253 0.000001000.00000 69 A43 -0.38499 -0.02350 0.000001000.00000 70 A44 -0.01073 -0.00920 0.000001000.00000 71 A45 0.02641 0.01132 0.000001000.00000 72 A46 -0.01557 -0.00199 0.000001000.00000 73 A47 0.00295 -0.00299 0.000001000.00000 74 A48 0.00467 -0.00170 0.000001000.00000 75 A49 -0.00751 0.00484 0.000001000.00000 76 A50 0.00739 -0.02422 0.000001000.00000 77 A51 -0.01664 0.01943 0.000001000.00000 78 D1 0.03184 -0.02146 0.000001000.00000 79 D2 -0.00088 -0.00223 0.000001000.00000 80 D3 -0.03913 0.00218 0.000001000.00000 81 D4 0.03161 -0.00724 0.000001000.00000 82 D5 -0.00110 0.01199 0.000001000.00000 83 D6 -0.03935 0.01640 0.000001000.00000 84 D7 0.01009 -0.02004 0.000001000.00000 85 D8 -0.02263 -0.00081 0.000001000.00000 86 D9 -0.06088 0.00360 0.000001000.00000 87 D10 -0.01268 0.00928 0.000001000.00000 88 D11 0.05593 -0.07866 0.000001000.00000 89 D12 -0.06544 0.07413 0.000001000.00000 90 D13 -0.05179 0.10795 0.000001000.00000 91 D14 0.01681 0.02001 0.000001000.00000 92 D15 -0.10456 0.17280 0.000001000.00000 93 D16 0.03423 -0.04466 0.000001000.00000 94 D17 0.10283 -0.13260 0.000001000.00000 95 D18 -0.01854 0.02019 0.000001000.00000 96 D19 -0.00796 -0.00328 0.000001000.00000 97 D20 -0.02535 -0.02373 0.000001000.00000 98 D21 0.01163 0.00543 0.000001000.00000 99 D22 -0.00577 -0.01502 0.000001000.00000 100 D23 0.08023 -0.14624 0.000001000.00000 101 D24 0.06283 -0.16670 0.000001000.00000 102 D25 -0.03518 0.05775 0.000001000.00000 103 D26 0.00167 0.07403 0.000001000.00000 104 D27 -0.01662 -0.02896 0.000001000.00000 105 D28 0.02023 -0.01268 0.000001000.00000 106 D29 -0.04750 0.13431 0.000001000.00000 107 D30 -0.01065 0.15059 0.000001000.00000 108 D31 -0.01655 0.01534 0.000001000.00000 109 D32 0.17650 0.01420 0.000001000.00000 110 D33 -0.21622 -0.02428 0.000001000.00000 111 D34 0.00617 -0.09795 0.000001000.00000 112 D35 0.19922 -0.09908 0.000001000.00000 113 D36 -0.19350 -0.13756 0.000001000.00000 114 D37 -0.02477 0.05836 0.000001000.00000 115 D38 0.16828 0.05722 0.000001000.00000 116 D39 -0.22444 0.01874 0.000001000.00000 117 D40 -0.00245 0.00394 0.000001000.00000 118 D41 -0.00597 -0.00314 0.000001000.00000 119 D42 0.01377 -0.00654 0.000001000.00000 120 D43 -0.00392 0.01182 0.000001000.00000 121 D44 -0.00744 0.00474 0.000001000.00000 122 D45 0.01230 0.00134 0.000001000.00000 123 D46 0.01541 -0.01363 0.000001000.00000 124 D47 0.01189 -0.02071 0.000001000.00000 125 D48 0.03163 -0.02411 0.000001000.00000 126 D49 0.07318 -0.02974 0.000001000.00000 127 D50 0.08445 -0.02635 0.000001000.00000 128 D51 -0.01220 0.04812 0.000001000.00000 129 D52 -0.00092 0.05150 0.000001000.00000 130 D53 0.09236 -0.09724 0.000001000.00000 131 D54 0.10364 -0.09385 0.000001000.00000 132 D55 -0.07008 0.04619 0.000001000.00000 133 D56 -0.07152 0.03993 0.000001000.00000 134 D57 -0.06889 0.06513 0.000001000.00000 135 D58 -0.08126 0.11811 0.000001000.00000 136 D59 -0.08270 0.11185 0.000001000.00000 137 D60 -0.08007 0.13705 0.000001000.00000 138 D61 0.01819 -0.02393 0.000001000.00000 139 D62 0.01676 -0.03018 0.000001000.00000 140 D63 0.01938 -0.00498 0.000001000.00000 141 D64 0.01962 -0.04002 0.000001000.00000 142 D65 0.02762 -0.02916 0.000001000.00000 143 D66 -0.07174 0.00852 0.000001000.00000 144 D67 -0.06373 0.01938 0.000001000.00000 145 D68 -0.09402 0.11088 0.000001000.00000 146 D69 -0.08602 0.12173 0.000001000.00000 147 D70 -0.01800 -0.04949 0.000001000.00000 148 D71 -0.02757 -0.05817 0.000001000.00000 149 D72 0.01462 -0.02870 0.000001000.00000 150 D73 0.00505 -0.03739 0.000001000.00000 151 D74 -0.03863 0.02201 0.000001000.00000 152 D75 -0.02238 0.01510 0.000001000.00000 153 D76 0.00882 -0.02218 0.000001000.00000 154 D77 0.02627 -0.03564 0.000001000.00000 155 D78 -0.16750 -0.03047 0.000001000.00000 156 D79 0.21381 -0.02884 0.000001000.00000 157 D80 0.03336 -0.03179 0.000001000.00000 158 D81 -0.16040 -0.02661 0.000001000.00000 159 D82 0.22090 -0.02499 0.000001000.00000 160 D83 0.02435 -0.01063 0.000001000.00000 161 D84 -0.16942 -0.00546 0.000001000.00000 162 D85 0.21189 -0.00383 0.000001000.00000 163 D86 0.08685 -0.06423 0.000001000.00000 164 D87 0.00012 -0.03050 0.000001000.00000 165 D88 0.01402 -0.01434 0.000001000.00000 166 D89 0.01822 0.01425 0.000001000.00000 167 D90 -0.00010 -0.00722 0.000001000.00000 168 D91 -0.01145 0.04135 0.000001000.00000 169 D92 -0.01788 0.03284 0.000001000.00000 RFO step: Lambda0=1.120576515D-05 Lambda=-1.74242142D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.03338893 RMS(Int)= 0.00645597 Iteration 2 RMS(Cart)= 0.00612463 RMS(Int)= 0.00020286 Iteration 3 RMS(Cart)= 0.00001503 RMS(Int)= 0.00020252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07919 0.00054 0.00000 -0.01463 -0.01445 4.06473 R2 2.66361 0.00172 0.00000 -0.00021 -0.00011 2.66350 R3 2.06549 0.00028 0.00000 0.00051 0.00051 2.06600 R4 2.81351 0.00183 0.00000 0.00090 0.00082 2.81434 R5 2.63146 0.00290 0.00000 0.00079 0.00080 2.63225 R6 2.08639 -0.00044 0.00000 0.00020 0.00020 2.08659 R7 2.81832 0.00061 0.00000 -0.00111 -0.00080 2.81752 R8 4.13878 -0.00031 0.00000 0.00813 0.00812 4.14690 R9 2.61650 0.01079 0.00000 -0.00350 -0.00348 2.61303 R10 2.07962 0.00103 0.00000 0.00027 0.00027 2.07989 R11 2.81133 0.00227 0.00000 0.00044 0.00047 2.81181 R12 2.06206 0.00057 0.00000 -0.00065 -0.00065 2.06141 R13 2.80726 0.00139 0.00000 -0.00225 -0.00231 2.80495 R14 2.07870 0.00008 0.00000 -0.00026 -0.00026 2.07844 R15 2.63998 0.00144 0.00000 -0.00153 -0.00150 2.63848 R16 2.07530 0.00084 0.00000 0.00004 0.00004 2.07534 R17 2.13342 -0.00062 0.00000 0.00015 0.00015 2.13356 R18 2.11927 -0.00009 0.00000 0.00076 0.00104 2.12031 R19 2.89009 -0.00427 0.00000 -0.00199 -0.00178 2.88832 R20 8.38405 -0.00004 0.00000 -0.28990 -0.29029 8.09376 R21 2.12542 0.00008 0.00000 -0.00077 -0.00077 2.12465 R22 2.11519 0.00282 0.00000 0.00214 0.00214 2.11733 R23 2.66450 -0.00010 0.00000 -0.00042 -0.00040 2.66410 R24 2.30800 -0.00184 0.00000 0.00082 0.00098 2.30898 R25 2.66308 0.00016 0.00000 -0.00001 -0.00005 2.66302 R26 2.30786 -0.00126 0.00000 0.00025 0.00025 2.30811 A1 1.86185 -0.00025 0.00000 0.00850 0.00783 1.86968 A2 1.61459 -0.00142 0.00000 -0.00614 -0.00580 1.60879 A3 1.76223 0.00108 0.00000 0.00843 0.00877 1.77100 A4 2.19342 0.00111 0.00000 -0.00106 -0.00102 2.19240 A5 1.86219 -0.00076 0.00000 -0.00204 -0.00195 1.86024 A6 2.07692 0.00013 0.00000 -0.00244 -0.00263 2.07429 A7 1.62930 0.00098 0.00000 0.01337 0.01315 1.64245 A8 1.73900 -0.00045 0.00000 -0.00036 -0.00026 1.73875 A9 1.72169 -0.00142 0.00000 -0.00046 -0.00028 1.72141 A10 2.08047 -0.00053 0.00000 -0.00021 -0.00021 2.08027 A11 2.10964 -0.00051 0.00000 -0.00552 -0.00576 2.10388 A12 2.01293 0.00138 0.00000 0.00024 0.00036 2.01329 A13 1.58786 -0.00033 0.00000 -0.00272 -0.00298 1.58488 A14 1.64966 0.00079 0.00000 0.00393 0.00407 1.65373 A15 1.80576 -0.00019 0.00000 -0.00887 -0.00868 1.79708 A16 2.12333 0.00027 0.00000 -0.00287 -0.00284 2.12049 A17 2.06129 -0.00017 0.00000 0.00832 0.00824 2.06953 A18 2.03766 -0.00019 0.00000 -0.00275 -0.00275 2.03491 A19 1.88351 0.00075 0.00000 -0.00886 -0.00918 1.87433 A20 2.19484 0.00039 0.00000 0.00338 0.00340 2.19825 A21 1.87288 -0.00056 0.00000 0.00282 0.00270 1.87558 A22 1.58550 -0.00091 0.00000 0.00667 0.00674 1.59224 A23 1.68515 0.00065 0.00000 -0.01804 -0.01781 1.66734 A24 2.10869 0.00000 0.00000 0.00264 0.00257 2.11125 A25 2.10657 -0.00020 0.00000 0.00124 0.00130 2.10786 A26 2.07206 -0.00097 0.00000 -0.00090 -0.00104 2.07102 A27 2.09120 0.00115 0.00000 0.00063 0.00068 2.09189 A28 2.04798 -0.00078 0.00000 0.00187 0.00176 2.04974 A29 2.12005 0.00047 0.00000 -0.00168 -0.00162 2.11844 A30 2.10481 0.00027 0.00000 -0.00043 -0.00038 2.10443 A31 1.84500 0.00073 0.00000 0.00073 0.00074 1.84574 A32 1.94259 0.00021 0.00000 -0.00154 -0.00110 1.94149 A33 1.98902 -0.00192 0.00000 0.00449 0.00376 1.99278 A34 1.87821 -0.00086 0.00000 -0.00155 -0.00183 1.87638 A35 1.87992 0.00081 0.00000 -0.00013 0.00024 1.88016 A36 1.92313 0.00106 0.00000 -0.00216 -0.00197 1.92116 A37 1.44379 0.00058 0.00000 0.05397 0.05413 1.49792 A38 1.95086 0.00453 0.00000 0.00264 0.00209 1.95295 A39 1.92253 -0.00047 0.00000 0.00364 0.00386 1.92640 A40 1.91784 -0.00220 0.00000 -0.00485 -0.00475 1.91309 A41 1.92943 -0.00249 0.00000 0.00026 0.00030 1.92973 A42 1.92874 -0.00187 0.00000 -0.00612 -0.00585 1.92290 A43 1.80952 0.00222 0.00000 0.00445 0.00438 1.81390 A44 1.90315 0.00100 0.00000 0.00070 0.00057 1.90372 A45 2.35655 -0.00086 0.00000 -0.00029 0.00018 2.35673 A46 2.02345 -0.00014 0.00000 -0.00042 -0.00076 2.02269 A47 1.89884 0.00102 0.00000 -0.00066 -0.00069 1.89815 A48 2.35524 -0.00018 0.00000 0.00046 0.00047 2.35572 A49 2.02898 -0.00084 0.00000 0.00028 0.00029 2.02927 A50 1.88484 -0.00064 0.00000 0.00038 0.00045 1.88529 A51 0.72586 0.00002 0.00000 0.01838 0.01818 0.74404 D1 -1.01566 -0.00153 0.00000 0.04369 0.04374 -0.97192 D2 -3.11662 -0.00114 0.00000 0.04088 0.04090 -3.07572 D3 1.11236 -0.00208 0.00000 0.04085 0.04067 1.15303 D4 1.22705 -0.00100 0.00000 0.04248 0.04249 1.26954 D5 -0.87391 -0.00061 0.00000 0.03967 0.03965 -0.83425 D6 -2.92811 -0.00155 0.00000 0.03963 0.03942 -2.88869 D7 -2.95852 -0.00104 0.00000 0.03981 0.03973 -2.91879 D8 1.22370 -0.00065 0.00000 0.03700 0.03690 1.26060 D9 -0.83050 -0.00159 0.00000 0.03696 0.03666 -0.79384 D10 -0.01566 -0.00065 0.00000 -0.04743 -0.04737 -0.06303 D11 1.80972 -0.00105 0.00000 -0.04408 -0.04421 1.76551 D12 -1.81480 -0.00145 0.00000 -0.02482 -0.02490 -1.83970 D13 -1.86120 0.00089 0.00000 -0.04576 -0.04561 -1.90681 D14 -0.03582 0.00050 0.00000 -0.04241 -0.04245 -0.07827 D15 2.62284 0.00009 0.00000 -0.02315 -0.02314 2.59971 D16 1.85691 0.00015 0.00000 -0.03536 -0.03512 1.82179 D17 -2.60090 -0.00024 0.00000 -0.03201 -0.03196 -2.63286 D18 0.05777 -0.00065 0.00000 -0.01275 -0.01265 0.04512 D19 1.91947 0.00009 0.00000 0.01801 0.01740 1.93686 D20 -1.21370 -0.00017 0.00000 0.02000 0.01933 -1.19437 D21 -0.02313 0.00018 0.00000 0.00603 0.00596 -0.01717 D22 3.12688 -0.00008 0.00000 0.00802 0.00790 3.13478 D23 -2.63384 -0.00091 0.00000 0.01507 0.01499 -2.61885 D24 0.51617 -0.00117 0.00000 0.01707 0.01693 0.53310 D25 -1.78538 -0.00019 0.00000 -0.01023 -0.01023 -1.79561 D26 1.18104 -0.00017 0.00000 -0.00390 -0.00394 1.17710 D27 0.01221 -0.00025 0.00000 -0.00283 -0.00283 0.00939 D28 2.97864 -0.00022 0.00000 0.00349 0.00347 2.98210 D29 2.71497 0.00097 0.00000 -0.01699 -0.01696 2.69801 D30 -0.60179 0.00100 0.00000 -0.01067 -0.01067 -0.61246 D31 -1.30519 0.00008 0.00000 0.03264 0.03296 -1.27223 D32 0.84705 -0.00028 0.00000 0.03744 0.03762 0.88467 D33 2.83000 0.00091 0.00000 0.04210 0.04236 2.87236 D34 0.42610 0.00021 0.00000 0.04690 0.04698 0.47308 D35 2.57834 -0.00014 0.00000 0.05170 0.05164 2.62998 D36 -1.72189 0.00104 0.00000 0.05636 0.05638 -1.66552 D37 -3.13832 0.00096 0.00000 0.03322 0.03330 -3.10501 D38 -0.98608 0.00060 0.00000 0.03802 0.03796 -0.94812 D39 0.99687 0.00179 0.00000 0.04268 0.04270 1.03957 D40 1.06802 0.00000 0.00000 0.03890 0.03880 1.10681 D41 -1.17016 -0.00024 0.00000 0.03483 0.03480 -1.13536 D42 2.99838 -0.00016 0.00000 0.03277 0.03282 3.03119 D43 -3.08824 0.00030 0.00000 0.03600 0.03591 -3.05233 D44 0.95677 0.00006 0.00000 0.03193 0.03191 0.98868 D45 -1.15788 0.00013 0.00000 0.02987 0.02993 -1.12795 D46 -1.01318 0.00030 0.00000 0.03238 0.03238 -0.98081 D47 3.03183 0.00006 0.00000 0.02831 0.02838 3.06021 D48 0.91718 0.00013 0.00000 0.02625 0.02640 0.94358 D49 -1.22868 0.00037 0.00000 0.00321 0.00327 -1.22542 D50 1.75973 0.00011 0.00000 0.00143 0.00146 1.76120 D51 -2.90275 -0.00038 0.00000 0.00050 0.00055 -2.90220 D52 0.08567 -0.00064 0.00000 -0.00127 -0.00125 0.08441 D53 0.61870 -0.00007 0.00000 -0.00708 -0.00701 0.61169 D54 -2.67607 -0.00032 0.00000 -0.00885 -0.00882 -2.68488 D55 3.03551 0.00045 0.00000 0.04270 0.04243 3.07793 D56 -1.21339 -0.00005 0.00000 0.04049 0.04012 -1.17327 D57 0.97446 0.00004 0.00000 0.03988 0.03954 1.01399 D58 1.31644 0.00100 0.00000 0.04833 0.04837 1.36481 D59 -2.93246 0.00051 0.00000 0.04613 0.04606 -2.88640 D60 -0.74461 0.00059 0.00000 0.04552 0.04548 -0.69913 D61 -1.46391 0.00119 0.00000 0.04131 0.04134 -1.42257 D62 0.57037 0.00070 0.00000 0.03910 0.03904 0.60942 D63 2.75822 0.00079 0.00000 0.03849 0.03846 2.79668 D64 -0.07436 0.00082 0.00000 0.01553 0.01542 -0.05893 D65 3.04933 0.00079 0.00000 0.02154 0.02145 3.07078 D66 -2.01358 -0.00009 0.00000 0.03119 0.03133 -1.98225 D67 1.11011 -0.00013 0.00000 0.03720 0.03736 1.14747 D68 2.61296 0.00058 0.00000 0.03389 0.03385 2.64681 D69 -0.54654 0.00054 0.00000 0.03990 0.03988 -0.50666 D70 0.05647 -0.00014 0.00000 -0.00931 -0.00927 0.04720 D71 -2.93336 0.00010 0.00000 -0.00743 -0.00737 -2.94073 D72 3.02447 -0.00025 0.00000 -0.00297 -0.00297 3.02150 D73 0.03464 -0.00002 0.00000 -0.00110 -0.00107 0.03357 D74 1.66405 -0.00051 0.00000 0.01247 0.01275 1.67680 D75 -2.60526 -0.00001 0.00000 0.01162 0.01198 -2.59327 D76 -0.56006 0.00104 0.00000 0.00940 0.01016 -0.54990 D77 0.21452 0.00015 0.00000 -0.06105 -0.06113 0.15339 D78 -1.93381 -0.00066 0.00000 -0.06780 -0.06782 -2.00162 D79 2.35631 -0.00084 0.00000 -0.06981 -0.06992 2.28639 D80 -1.82640 -0.00018 0.00000 -0.06450 -0.06441 -1.89081 D81 2.30846 -0.00099 0.00000 -0.07125 -0.07110 2.23736 D82 0.31539 -0.00117 0.00000 -0.07326 -0.07320 0.24218 D83 2.41265 -0.00019 0.00000 -0.06139 -0.06129 2.35135 D84 0.26432 -0.00100 0.00000 -0.06813 -0.06798 0.19634 D85 -1.72875 -0.00118 0.00000 -0.07015 -0.07008 -1.79883 D86 -1.33196 0.00024 0.00000 0.00561 0.00512 -1.32684 D87 -0.02346 0.00036 0.00000 0.00378 0.00376 -0.01970 D88 3.11151 0.00056 0.00000 0.00221 0.00224 3.11375 D89 1.97485 -0.00018 0.00000 0.01110 0.01069 1.98554 D90 -1.15788 -0.00046 0.00000 0.01319 0.01272 -1.14517 D91 0.05944 -0.00071 0.00000 -0.01177 -0.01167 0.04776 D92 -3.06802 -0.00069 0.00000 -0.01651 -0.01644 -3.08446 Item Value Threshold Converged? Maximum Force 0.010788 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.161483 0.001800 NO RMS Displacement 0.035892 0.001200 NO Predicted change in Energy=-5.945808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296711 -0.698678 0.736772 2 6 0 0.640627 0.139333 2.481988 3 6 0 1.218946 1.803684 0.433299 4 6 0 0.051566 0.121236 -0.355490 5 1 0 0.111547 -1.691658 0.943117 6 1 0 0.820498 -0.094411 -1.098590 7 6 0 1.921051 0.102673 1.934795 8 1 0 2.638089 -0.676417 2.232417 9 6 0 2.212917 0.940800 0.856925 10 1 0 3.139375 0.809431 0.282021 11 1 0 1.286000 2.328547 -0.531796 12 1 0 0.352374 -0.620732 3.229260 13 6 0 0.307888 2.394228 1.450753 14 1 0 0.892117 3.228540 1.937902 15 1 0 -0.596660 2.851720 0.969689 16 6 0 -0.118006 1.421077 2.549704 17 1 0 -1.223769 1.224735 2.496595 18 1 0 0.024616 1.889715 3.557389 19 6 0 -1.735689 -0.440200 1.020485 20 6 0 -1.143945 0.928297 -0.705639 21 8 0 -2.214866 0.533955 0.121101 22 8 0 -2.546605 -0.863223 1.830677 23 8 0 -1.379369 1.819590 -1.506883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150964 0.000000 3 C 2.941279 2.702155 0.000000 4 C 1.409465 2.898035 2.194446 0.000000 5 H 1.093281 2.449608 3.701846 2.230821 0.000000 6 H 2.232006 3.592706 2.471479 1.090852 2.687449 7 C 2.644975 1.392928 2.375054 2.956472 2.734475 8 H 3.294010 2.172001 3.376640 3.744812 3.012711 9 C 3.000092 2.399015 1.382754 2.610186 3.369424 10 H 3.779931 3.395972 2.167827 3.227166 3.982492 11 H 3.643944 3.780484 1.100630 2.535179 4.440356 12 H 2.576797 1.104175 3.800807 3.673069 2.536006 13 C 3.231312 2.501742 1.487945 2.914569 4.121979 14 H 4.275402 3.146820 2.097823 3.952406 5.080082 15 H 3.570650 3.342899 2.163912 3.103521 4.598320 16 C 2.794999 1.490965 2.532389 3.187239 3.510404 17 H 2.766935 2.157379 3.249496 3.313394 3.563946 18 H 3.841733 2.144713 3.345708 4.294051 4.434885 19 C 1.489282 2.849338 3.756284 2.324392 2.232579 20 C 2.333538 3.737396 2.765273 1.484317 3.340482 21 O 2.361727 3.726038 3.674335 2.352486 3.322839 22 O 2.507135 3.404082 4.821248 3.535390 2.922300 23 O 3.542289 4.776478 3.242807 2.501537 4.533673 6 7 8 9 10 6 H 0.000000 7 C 3.232876 0.000000 8 H 3.839008 1.099866 0.000000 9 C 2.614294 1.396225 2.165211 0.000000 10 H 2.846087 2.171516 2.502614 1.098225 0.000000 11 H 2.531535 3.382584 4.301027 2.171075 2.530812 12 H 4.384796 2.158633 2.494251 3.395286 4.301041 13 C 3.599339 2.843908 3.933153 2.468647 3.448889 14 H 4.501935 3.290860 4.287639 2.854257 3.693806 15 H 3.868566 3.850657 4.950337 3.399714 4.312979 16 C 4.060485 2.504806 3.477961 2.920507 4.015847 17 H 4.341029 3.385932 4.312554 3.818369 4.910585 18 H 5.123312 3.069657 3.894974 3.603000 4.647233 19 C 3.338284 3.808204 4.544724 4.186335 5.086566 20 C 2.249306 4.128892 5.050848 3.702740 4.397321 21 O 3.331054 4.536662 5.428981 4.506908 5.363737 22 O 4.528693 4.572061 5.203590 5.182252 6.125886 23 O 2.944404 5.068108 6.029294 4.389121 4.963834 11 12 13 14 15 11 H 0.000000 12 H 4.869850 0.000000 13 C 2.211678 3.500721 0.000000 14 H 2.657920 4.095830 1.129032 0.000000 15 H 2.464260 4.250205 1.122020 1.815457 0.000000 16 C 3.505763 2.202734 1.528430 2.159067 2.184558 17 H 4.085155 2.535108 2.192595 2.967212 2.317711 18 H 4.301756 2.552927 2.184649 2.273269 2.829776 19 C 4.382482 3.044878 3.520699 4.605070 3.483778 20 C 2.809903 4.485743 2.984426 4.052774 2.608793 21 O 3.987844 4.193408 3.404832 4.496098 2.951394 22 O 5.518835 3.227835 4.347811 5.345917 4.283035 23 O 2.883405 5.602245 3.453210 4.360198 2.794876 16 17 18 19 20 16 C 0.000000 17 H 1.124315 0.000000 18 H 1.120443 1.768035 0.000000 19 C 2.901683 2.283193 3.868211 0.000000 20 C 3.448571 3.216916 4.523635 2.280888 0.000000 21 O 3.328952 2.665037 4.319889 1.409781 1.409212 22 O 3.410736 2.559865 4.143836 1.221861 3.407330 23 O 4.266819 4.050419 5.255753 3.408989 1.221401 21 22 23 21 O 0.000000 22 O 2.232668 0.000000 23 O 2.236346 4.438382 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328215 0.719274 -1.104187 2 6 0 -1.325277 1.396223 0.093456 3 6 0 -1.385722 -1.304222 0.168217 4 6 0 0.271653 -0.688786 -1.131761 5 1 0 0.056839 1.383625 -1.928962 6 1 0 -0.113187 -1.298354 -1.950469 7 6 0 -2.280861 0.729731 -0.670021 8 1 0 -2.905628 1.276141 -1.391691 9 6 0 -2.294667 -0.666353 -0.655768 10 1 0 -2.900678 -1.226443 -1.380439 11 1 0 -1.180893 -2.381449 0.073284 12 1 0 -1.205515 2.487318 -0.026424 13 6 0 -1.040618 -0.672857 1.470623 14 1 0 -1.903123 -0.904174 2.161485 15 1 0 -0.119323 -1.134394 1.914616 16 6 0 -0.888506 0.846730 1.408851 17 1 0 0.173302 1.146479 1.625177 18 1 0 -1.477530 1.327798 2.231663 19 6 0 1.486758 1.081331 -0.241253 20 6 0 1.346719 -1.195254 -0.242423 21 8 0 2.084310 -0.098629 0.246709 22 8 0 1.998862 2.129002 0.123548 23 8 0 1.700524 -2.299304 0.141914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176260 0.8888224 0.6818756 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 471.0654347492 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 0.014476 -0.002016 -0.014677 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478003558915E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001450898 -0.003767618 -0.002708235 2 6 -0.001462404 -0.000485782 0.006906703 3 6 -0.008673939 0.004373678 -0.006053296 4 6 0.000702176 0.002871801 0.001476416 5 1 0.002459740 0.001025780 0.001732178 6 1 0.001038327 0.000855199 -0.000083454 7 6 0.003632429 -0.002544963 0.001213208 8 1 -0.000591588 -0.000701558 0.000082099 9 6 0.008176485 -0.006008986 0.003361139 10 1 0.000725252 -0.000527875 -0.000637785 11 1 0.001087051 0.002253181 -0.000051519 12 1 -0.001551899 -0.000488887 -0.001828625 13 6 -0.002268842 0.001404460 0.006444396 14 1 -0.002096719 0.001374004 -0.001369883 15 1 0.000260364 -0.001125957 -0.000841229 16 6 0.000070222 -0.000329910 -0.008307051 17 1 -0.000237731 0.000774127 -0.000866288 18 1 0.004616275 0.001019182 0.001556186 19 6 -0.003435488 0.000172700 0.002148534 20 6 -0.001413994 -0.000071083 -0.001306762 21 8 -0.001087161 0.001590035 0.001109970 22 8 0.001731025 -0.000161530 -0.002468259 23 8 -0.000228682 -0.001499997 0.000491559 ------------------------------------------------------------------- Cartesian Forces: Max 0.008673939 RMS 0.002869605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012486242 RMS 0.001396110 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06352 -0.01876 0.00117 0.01083 0.01365 Eigenvalues --- 0.01734 0.01886 0.02268 0.02363 0.02591 Eigenvalues --- 0.02793 0.03192 0.03398 0.03549 0.03927 Eigenvalues --- 0.04605 0.04886 0.05456 0.05480 0.06119 Eigenvalues --- 0.06859 0.06929 0.07270 0.07333 0.08022 Eigenvalues --- 0.08162 0.09042 0.10109 0.10550 0.11274 Eigenvalues --- 0.11568 0.12119 0.13432 0.15645 0.15772 Eigenvalues --- 0.16033 0.16711 0.20438 0.21780 0.24991 Eigenvalues --- 0.26775 0.27098 0.29796 0.31664 0.33542 Eigenvalues --- 0.34091 0.34238 0.34300 0.34351 0.34490 Eigenvalues --- 0.34764 0.35281 0.35807 0.35828 0.38763 Eigenvalues --- 0.39035 0.40190 0.47843 0.53464 0.69726 Eigenvalues --- 0.76317 0.88218 1.089901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D24 D30 1 0.52983 0.49627 0.17382 -0.17182 0.15308 D23 D36 R2 D60 D29 1 -0.15053 -0.14128 -0.14093 0.13826 0.13823 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16318 0.52983 -0.00036 -0.06352 2 R2 -0.01110 -0.14093 0.00441 -0.01876 3 R3 0.00878 -0.00660 -0.00066 0.00117 4 R4 -0.00643 0.01735 0.00000 0.01083 5 R5 0.05152 -0.10176 0.00071 0.01365 6 R6 0.00641 -0.00308 -0.00064 0.01734 7 R7 -0.00412 -0.00888 0.00021 0.01886 8 R8 -0.15351 0.49627 -0.00064 0.02268 9 R9 0.03590 -0.08304 0.00054 0.02363 10 R10 0.00696 0.00132 -0.00068 0.02591 11 R11 0.02665 -0.01422 -0.00011 0.02793 12 R12 0.00916 -0.00784 0.00069 0.03192 13 R13 0.00022 0.00835 0.00052 0.03398 14 R14 0.00099 0.00027 -0.00028 0.03549 15 R15 -0.02251 0.10156 -0.00016 0.03927 16 R16 0.00124 0.00435 0.00123 0.04605 17 R17 0.00284 -0.00078 0.00053 0.04886 18 R18 0.01046 0.01110 -0.00006 0.05456 19 R19 -0.01447 0.02039 -0.00140 0.05480 20 R20 0.34829 0.04073 -0.00103 0.06119 21 R21 0.00356 0.00417 0.00050 0.06859 22 R22 0.00452 -0.01297 -0.00061 0.06929 23 R23 -0.00868 -0.00209 0.00029 0.07270 24 R24 -0.01251 0.00387 0.00054 0.07333 25 R25 -0.01302 -0.01056 -0.00088 0.08022 26 R26 -0.00363 -0.00760 0.00016 0.08162 27 A1 -0.04281 0.00733 -0.00225 0.09042 28 A2 0.05945 -0.10218 -0.00088 0.10109 29 A3 0.05084 -0.05668 -0.00019 0.10550 30 A4 -0.01108 0.05045 -0.00069 0.11274 31 A5 0.01328 0.01674 0.00018 0.11568 32 A6 -0.04357 0.02327 -0.00098 0.12119 33 A7 0.03102 -0.09381 -0.00076 0.13432 34 A8 -0.00533 -0.03138 -0.00045 0.15645 35 A9 0.00383 -0.02454 0.00027 0.15772 36 A10 0.02486 0.00727 -0.00118 0.16033 37 A11 -0.07523 0.04760 -0.00168 0.16711 38 A12 0.03624 0.01140 0.00131 0.20438 39 A13 0.00656 -0.05097 -0.00051 0.21780 40 A14 0.06964 -0.03619 0.00011 0.24991 41 A15 0.01571 -0.03993 -0.00083 0.26775 42 A16 -0.00650 0.01758 0.00099 0.27098 43 A17 -0.02153 0.03416 0.00145 0.29796 44 A18 -0.00532 -0.00522 0.00031 0.31664 45 A19 0.08117 -0.02690 -0.00099 0.33542 46 A20 -0.02005 0.03667 -0.00071 0.34091 47 A21 -0.01028 0.01344 -0.00044 0.34238 48 A22 0.00845 -0.06743 -0.00002 0.34300 49 A23 0.02286 -0.04368 -0.00010 0.34351 50 A24 -0.02223 0.01551 -0.00028 0.34490 51 A25 -0.02481 0.01401 -0.00122 0.34764 52 A26 0.01661 0.01643 -0.00101 0.35281 53 A27 0.01331 -0.02784 -0.00013 0.35807 54 A28 -0.00308 0.01475 -0.00009 0.35828 55 A29 -0.00624 0.02239 -0.00424 0.38763 56 A30 0.01074 -0.03653 0.00173 0.39035 57 A31 0.01233 -0.00218 0.00079 0.40190 58 A32 0.01893 -0.00395 0.00483 0.47843 59 A33 -0.06125 0.02982 0.00953 0.53464 60 A34 -0.01501 -0.00502 0.00724 0.69726 61 A35 0.02122 -0.02504 -0.00421 0.76317 62 A36 0.02531 0.00321 -0.00203 0.88218 63 A37 -0.03841 0.03985 -0.00821 1.08990 64 A38 0.07891 0.00129 0.000001000.00000 65 A39 0.06532 -0.00754 0.000001000.00000 66 A40 0.05552 -0.02112 0.000001000.00000 67 A41 0.06592 0.00171 0.000001000.00000 68 A42 0.08045 0.04491 0.000001000.00000 69 A43 -0.37574 -0.02060 0.000001000.00000 70 A44 -0.01119 -0.00709 0.000001000.00000 71 A45 0.02653 0.01123 0.000001000.00000 72 A46 -0.01520 -0.00397 0.000001000.00000 73 A47 0.00194 0.00099 0.000001000.00000 74 A48 0.00537 -0.00285 0.000001000.00000 75 A49 -0.00725 0.00191 0.000001000.00000 76 A50 0.00736 -0.02610 0.000001000.00000 77 A51 -0.01633 0.01500 0.000001000.00000 78 D1 0.02763 -0.02903 0.000001000.00000 79 D2 -0.00444 -0.00833 0.000001000.00000 80 D3 -0.04203 -0.00544 0.000001000.00000 81 D4 0.02823 -0.01534 0.000001000.00000 82 D5 -0.00384 0.00536 0.000001000.00000 83 D6 -0.04144 0.00826 0.000001000.00000 84 D7 0.00666 -0.02663 0.000001000.00000 85 D8 -0.02541 -0.00593 0.000001000.00000 86 D9 -0.06301 -0.00303 0.000001000.00000 87 D10 -0.01002 0.01566 0.000001000.00000 88 D11 0.05855 -0.07809 0.000001000.00000 89 D12 -0.06298 0.06968 0.000001000.00000 90 D13 -0.04812 0.11981 0.000001000.00000 91 D14 0.02045 0.02605 0.000001000.00000 92 D15 -0.10108 0.17382 0.000001000.00000 93 D16 0.03508 -0.03803 0.000001000.00000 94 D17 0.10364 -0.13178 0.000001000.00000 95 D18 -0.01789 0.01599 0.000001000.00000 96 D19 -0.01047 -0.00349 0.000001000.00000 97 D20 -0.02836 -0.02478 0.000001000.00000 98 D21 0.01150 0.00564 0.000001000.00000 99 D22 -0.00639 -0.01565 0.000001000.00000 100 D23 0.07683 -0.15053 0.000001000.00000 101 D24 0.05894 -0.17182 0.000001000.00000 102 D25 -0.03372 0.06083 0.000001000.00000 103 D26 0.00220 0.07569 0.000001000.00000 104 D27 -0.01643 -0.02967 0.000001000.00000 105 D28 0.01949 -0.01482 0.000001000.00000 106 D29 -0.04208 0.13823 0.000001000.00000 107 D30 -0.00616 0.15308 0.000001000.00000 108 D31 -0.02188 0.01660 0.000001000.00000 109 D32 0.16714 0.01423 0.000001000.00000 110 D33 -0.21702 -0.02662 0.000001000.00000 111 D34 -0.00201 -0.09806 0.000001000.00000 112 D35 0.18701 -0.10043 0.000001000.00000 113 D36 -0.19715 -0.14128 0.000001000.00000 114 D37 -0.02812 0.06225 0.000001000.00000 115 D38 0.16090 0.05988 0.000001000.00000 116 D39 -0.22326 0.01903 0.000001000.00000 117 D40 -0.00507 -0.00113 0.000001000.00000 118 D41 -0.00930 -0.00532 0.000001000.00000 119 D42 0.01013 -0.00877 0.000001000.00000 120 D43 -0.00619 0.00867 0.000001000.00000 121 D44 -0.01041 0.00449 0.000001000.00000 122 D45 0.00902 0.00103 0.000001000.00000 123 D46 0.01315 -0.01676 0.000001000.00000 124 D47 0.00892 -0.02095 0.000001000.00000 125 D48 0.02835 -0.02441 0.000001000.00000 126 D49 0.07330 -0.02696 0.000001000.00000 127 D50 0.08456 -0.02585 0.000001000.00000 128 D51 -0.01209 0.04566 0.000001000.00000 129 D52 -0.00083 0.04678 0.000001000.00000 130 D53 0.09160 -0.09630 0.000001000.00000 131 D54 0.10286 -0.09518 0.000001000.00000 132 D55 -0.07684 0.04988 0.000001000.00000 133 D56 -0.07797 0.04065 0.000001000.00000 134 D57 -0.07674 0.06542 0.000001000.00000 135 D58 -0.08707 0.12272 0.000001000.00000 136 D59 -0.08819 0.11349 0.000001000.00000 137 D60 -0.08696 0.13826 0.000001000.00000 138 D61 0.01162 -0.01667 0.000001000.00000 139 D62 0.01049 -0.02590 0.000001000.00000 140 D63 0.01172 -0.00113 0.000001000.00000 141 D64 0.01868 -0.03324 0.000001000.00000 142 D65 0.02564 -0.02814 0.000001000.00000 143 D66 -0.07447 0.00882 0.000001000.00000 144 D67 -0.06751 0.01392 0.000001000.00000 145 D68 -0.09508 0.11245 0.000001000.00000 146 D69 -0.08812 0.11755 0.000001000.00000 147 D70 -0.01672 -0.05159 0.000001000.00000 148 D71 -0.02631 -0.05816 0.000001000.00000 149 D72 0.01507 -0.03277 0.000001000.00000 150 D73 0.00548 -0.03934 0.000001000.00000 151 D74 -0.04097 0.02061 0.000001000.00000 152 D75 -0.02480 0.01298 0.000001000.00000 153 D76 0.00565 -0.01807 0.000001000.00000 154 D77 0.03449 -0.03418 0.000001000.00000 155 D78 -0.15459 -0.02661 0.000001000.00000 156 D79 0.21654 -0.02856 0.000001000.00000 157 D80 0.04105 -0.03230 0.000001000.00000 158 D81 -0.14803 -0.02472 0.000001000.00000 159 D82 0.22311 -0.02668 0.000001000.00000 160 D83 0.03308 -0.01371 0.000001000.00000 161 D84 -0.15600 -0.00613 0.000001000.00000 162 D85 0.21514 -0.00809 0.000001000.00000 163 D86 0.08969 -0.06858 0.000001000.00000 164 D87 -0.00025 -0.02641 0.000001000.00000 165 D88 0.01408 -0.00957 0.000001000.00000 166 D89 0.01735 0.01262 0.000001000.00000 167 D90 -0.00148 -0.00974 0.000001000.00000 168 D91 -0.01076 0.03512 0.000001000.00000 169 D92 -0.01634 0.03113 0.000001000.00000 RFO step: Lambda0=1.996135650D-06 Lambda=-1.97755707D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05967231 RMS(Int)= 0.00175821 Iteration 2 RMS(Cart)= 0.00191928 RMS(Int)= 0.00072733 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00072733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06473 0.00065 0.00000 0.01398 0.01432 4.07906 R2 2.66350 0.00193 0.00000 0.00978 0.01101 2.67451 R3 2.06600 0.00031 0.00000 0.00268 0.00268 2.06869 R4 2.81434 0.00215 0.00000 0.02255 0.02235 2.83668 R5 2.63225 0.00306 0.00000 -0.00201 -0.00259 2.62966 R6 2.08659 -0.00050 0.00000 -0.00279 -0.00279 2.08379 R7 2.81752 0.00077 0.00000 -0.00321 -0.00241 2.81510 R8 4.14690 -0.00038 0.00000 -0.09814 -0.09820 4.04871 R9 2.61303 0.01249 0.00000 0.07111 0.07126 2.68429 R10 2.07989 0.00119 0.00000 0.00679 0.00679 2.08668 R11 2.81181 0.00185 0.00000 -0.01255 -0.01299 2.79882 R12 2.06141 0.00062 0.00000 0.00565 0.00565 2.06706 R13 2.80495 0.00175 0.00000 0.02371 0.02443 2.82938 R14 2.07844 0.00013 0.00000 0.00197 0.00197 2.08042 R15 2.63848 0.00196 0.00000 0.01811 0.01764 2.65612 R16 2.07534 0.00101 0.00000 0.00756 0.00756 2.08291 R17 2.13356 -0.00066 0.00000 -0.00523 -0.00523 2.12833 R18 2.12031 -0.00016 0.00000 -0.00436 -0.00398 2.11633 R19 2.88832 -0.00295 0.00000 0.02643 0.02714 2.91546 R20 8.09376 0.00013 0.00000 -0.01402 -0.01488 8.07889 R21 2.12465 0.00014 0.00000 0.00075 0.00075 2.12540 R22 2.11733 0.00241 0.00000 -0.00141 -0.00141 2.11592 R23 2.66410 -0.00015 0.00000 -0.00244 -0.00321 2.66089 R24 2.30898 -0.00286 0.00000 -0.02010 -0.01931 2.28968 R25 2.66302 0.00021 0.00000 0.00370 0.00359 2.66662 R26 2.30811 -0.00137 0.00000 -0.00662 -0.00662 2.30149 A1 1.86968 -0.00022 0.00000 -0.00457 -0.00594 1.86374 A2 1.60879 -0.00147 0.00000 -0.05141 -0.04990 1.55889 A3 1.77100 0.00111 0.00000 0.00533 0.00497 1.77597 A4 2.19240 0.00117 0.00000 0.00672 0.00518 2.19758 A5 1.86024 -0.00087 0.00000 0.00046 0.00161 1.86185 A6 2.07429 0.00018 0.00000 0.02611 0.02482 2.09911 A7 1.64245 0.00098 0.00000 -0.01802 -0.01786 1.62459 A8 1.73875 -0.00043 0.00000 -0.01967 -0.01919 1.71955 A9 1.72141 -0.00149 0.00000 0.01051 0.00972 1.73113 A10 2.08027 -0.00070 0.00000 0.00860 0.00819 2.08846 A11 2.10388 -0.00029 0.00000 0.00488 0.00474 2.10862 A12 2.01329 0.00136 0.00000 -0.00147 -0.00126 2.01203 A13 1.58488 -0.00048 0.00000 0.03736 0.03739 1.62227 A14 1.65373 0.00085 0.00000 0.03637 0.03773 1.69145 A15 1.79708 -0.00010 0.00000 -0.03517 -0.03641 1.76067 A16 2.12049 0.00041 0.00000 -0.01896 -0.02062 2.09987 A17 2.06953 -0.00025 0.00000 0.00803 0.00859 2.07812 A18 2.03491 -0.00024 0.00000 -0.00396 -0.00364 2.03127 A19 1.87433 0.00090 0.00000 0.01906 0.01739 1.89172 A20 2.19825 0.00032 0.00000 -0.01469 -0.01646 2.18179 A21 1.87558 -0.00066 0.00000 -0.01242 -0.01464 1.86094 A22 1.59224 -0.00088 0.00000 0.01013 0.01152 1.60376 A23 1.66734 0.00064 0.00000 0.09098 0.09192 1.75926 A24 2.11125 0.00010 0.00000 -0.02676 -0.03015 2.08110 A25 2.10786 -0.00029 0.00000 -0.00076 -0.00052 2.10734 A26 2.07102 -0.00090 0.00000 -0.00488 -0.00557 2.06545 A27 2.09189 0.00116 0.00000 0.00341 0.00371 2.09560 A28 2.04974 -0.00099 0.00000 -0.00497 -0.00495 2.04478 A29 2.11844 0.00064 0.00000 0.00360 0.00352 2.12196 A30 2.10443 0.00032 0.00000 0.00452 0.00434 2.10877 A31 1.84574 0.00076 0.00000 0.02174 0.02222 1.86796 A32 1.94149 0.00002 0.00000 -0.01120 -0.01150 1.93000 A33 1.99278 -0.00186 0.00000 -0.00759 -0.00932 1.98346 A34 1.87638 -0.00083 0.00000 -0.00476 -0.00499 1.87139 A35 1.88016 0.00090 0.00000 0.01990 0.02035 1.90051 A36 1.92116 0.00105 0.00000 -0.01513 -0.01444 1.90672 A37 1.49792 0.00054 0.00000 0.05034 0.05078 1.54870 A38 1.95295 0.00442 0.00000 0.01509 0.01462 1.96756 A39 1.92640 -0.00065 0.00000 -0.01413 -0.01408 1.91231 A40 1.91309 -0.00226 0.00000 -0.00649 -0.00617 1.90691 A41 1.92973 -0.00239 0.00000 -0.00327 -0.00323 1.92650 A42 1.92290 -0.00141 0.00000 -0.01010 -0.00975 1.91315 A43 1.81390 0.00202 0.00000 0.01866 0.01857 1.83247 A44 1.90372 0.00118 0.00000 0.00680 0.00617 1.90990 A45 2.35673 -0.00091 0.00000 -0.00131 -0.00109 2.35564 A46 2.02269 -0.00027 0.00000 -0.00568 -0.00551 2.01718 A47 1.89815 0.00114 0.00000 0.01226 0.01343 1.91157 A48 2.35572 -0.00021 0.00000 -0.00312 -0.00370 2.35201 A49 2.02927 -0.00093 0.00000 -0.00910 -0.00969 2.01958 A50 1.88529 -0.00073 0.00000 -0.00728 -0.00771 1.87757 A51 0.74404 -0.00002 0.00000 -0.02418 -0.02372 0.72032 D1 -0.97192 -0.00180 0.00000 -0.08536 -0.08506 -1.05698 D2 -3.07572 -0.00123 0.00000 -0.08631 -0.08628 3.12119 D3 1.15303 -0.00214 0.00000 -0.08249 -0.08252 1.07051 D4 1.26954 -0.00122 0.00000 -0.10116 -0.10081 1.16874 D5 -0.83425 -0.00065 0.00000 -0.10211 -0.10203 -0.93628 D6 -2.88869 -0.00156 0.00000 -0.09829 -0.09827 -2.98696 D7 -2.91879 -0.00123 0.00000 -0.08650 -0.08684 -3.00563 D8 1.26060 -0.00066 0.00000 -0.08745 -0.08806 1.17254 D9 -0.79384 -0.00157 0.00000 -0.08364 -0.08430 -0.87814 D10 -0.06303 -0.00068 0.00000 0.07739 0.07858 0.01554 D11 1.76551 -0.00094 0.00000 0.09924 0.09965 1.86516 D12 -1.83970 -0.00149 0.00000 -0.02681 -0.02580 -1.86550 D13 -1.90681 0.00085 0.00000 0.14635 0.14706 -1.75975 D14 -0.07827 0.00059 0.00000 0.16821 0.16814 0.08986 D15 2.59971 0.00005 0.00000 0.04215 0.04268 2.64239 D16 1.82179 0.00011 0.00000 0.08169 0.08238 1.90417 D17 -2.63286 -0.00015 0.00000 0.10355 0.10346 -2.52940 D18 0.04512 -0.00069 0.00000 -0.02251 -0.02199 0.02313 D19 1.93686 0.00013 0.00000 0.03619 0.03502 1.97188 D20 -1.19437 -0.00017 0.00000 0.06119 0.06003 -1.13434 D21 -0.01717 0.00022 0.00000 0.03890 0.03898 0.02181 D22 3.13478 -0.00009 0.00000 0.06390 0.06399 -3.08441 D23 -2.61885 -0.00089 0.00000 -0.01362 -0.01407 -2.63292 D24 0.53310 -0.00120 0.00000 0.01138 0.01095 0.54405 D25 -1.79561 -0.00014 0.00000 0.02737 0.02703 -1.76859 D26 1.17710 -0.00020 0.00000 0.01261 0.01207 1.18917 D27 0.00939 -0.00020 0.00000 -0.00441 -0.00432 0.00507 D28 2.98210 -0.00026 0.00000 -0.01916 -0.01928 2.96282 D29 2.69801 0.00108 0.00000 0.02516 0.02574 2.72375 D30 -0.61246 0.00102 0.00000 0.01040 0.01078 -0.60168 D31 -1.27223 0.00024 0.00000 0.06821 0.06874 -1.20349 D32 0.88467 -0.00017 0.00000 0.06444 0.06459 0.94926 D33 2.87236 0.00063 0.00000 0.07539 0.07565 2.94801 D34 0.47308 0.00039 0.00000 0.05461 0.05480 0.52788 D35 2.62998 -0.00001 0.00000 0.05085 0.05065 2.68063 D36 -1.66552 0.00078 0.00000 0.06179 0.06171 -1.60381 D37 -3.10501 0.00114 0.00000 0.08552 0.08587 -3.01914 D38 -0.94812 0.00073 0.00000 0.08175 0.08173 -0.86639 D39 1.03957 0.00152 0.00000 0.09270 0.09278 1.13235 D40 1.10681 -0.00009 0.00000 -0.08207 -0.08313 1.02368 D41 -1.13536 -0.00033 0.00000 -0.07564 -0.07520 -1.21056 D42 3.03119 -0.00037 0.00000 -0.05757 -0.05736 2.97383 D43 -3.05233 0.00032 0.00000 -0.09469 -0.09496 3.13590 D44 0.98868 0.00009 0.00000 -0.08826 -0.08703 0.90166 D45 -1.12795 0.00005 0.00000 -0.07019 -0.06919 -1.19714 D46 -0.98081 0.00031 0.00000 -0.09541 -0.09603 -1.07683 D47 3.06021 0.00008 0.00000 -0.08899 -0.08809 2.97211 D48 0.94358 0.00003 0.00000 -0.07092 -0.07026 0.87332 D49 -1.22542 0.00043 0.00000 0.02966 0.03045 -1.19497 D50 1.76120 0.00014 0.00000 0.05297 0.05362 1.81481 D51 -2.90220 -0.00030 0.00000 -0.03467 -0.03413 -2.93633 D52 0.08441 -0.00059 0.00000 -0.01136 -0.01096 0.07345 D53 0.61169 0.00000 0.00000 0.01175 0.01152 0.62320 D54 -2.68488 -0.00029 0.00000 0.03506 0.03468 -2.65020 D55 3.07793 0.00034 0.00000 0.11375 0.11280 -3.09246 D56 -1.17327 -0.00019 0.00000 0.11489 0.11363 -1.05964 D57 1.01399 -0.00023 0.00000 0.07912 0.07805 1.09205 D58 1.36481 0.00104 0.00000 0.08766 0.08757 1.45237 D59 -2.88640 0.00051 0.00000 0.08880 0.08840 -2.79800 D60 -0.69913 0.00047 0.00000 0.05304 0.05282 -0.64631 D61 -1.42257 0.00119 0.00000 0.13518 0.13520 -1.28737 D62 0.60942 0.00066 0.00000 0.13632 0.13603 0.74545 D63 2.79668 0.00062 0.00000 0.10056 0.10045 2.89713 D64 -0.05893 0.00087 0.00000 -0.00174 -0.00230 -0.06123 D65 3.07078 0.00074 0.00000 0.00269 0.00184 3.07262 D66 -1.98225 -0.00019 0.00000 -0.05317 -0.05268 -2.03492 D67 1.14747 -0.00032 0.00000 -0.04874 -0.04854 1.09893 D68 2.64681 0.00044 0.00000 -0.11665 -0.11507 2.53174 D69 -0.50666 0.00031 0.00000 -0.11221 -0.11093 -0.61759 D70 0.04720 -0.00014 0.00000 -0.03744 -0.03711 0.01009 D71 -2.94073 0.00012 0.00000 -0.06047 -0.06002 -3.00075 D72 3.02150 -0.00034 0.00000 -0.05246 -0.05238 2.96912 D73 0.03357 -0.00008 0.00000 -0.07550 -0.07529 -0.04172 D74 1.67680 -0.00062 0.00000 -0.02355 -0.02447 1.65232 D75 -2.59327 -0.00017 0.00000 -0.00624 -0.00690 -2.60017 D76 -0.54990 0.00100 0.00000 0.00663 0.00673 -0.54318 D77 0.15339 0.00024 0.00000 -0.07088 -0.07104 0.08235 D78 -2.00162 -0.00035 0.00000 -0.06101 -0.06087 -2.06249 D79 2.28639 -0.00062 0.00000 -0.07593 -0.07587 2.21053 D80 -1.89081 -0.00022 0.00000 -0.10675 -0.10703 -1.99784 D81 2.23736 -0.00080 0.00000 -0.09689 -0.09686 2.14050 D82 0.24218 -0.00107 0.00000 -0.11181 -0.11186 0.13033 D83 2.35135 -0.00032 0.00000 -0.10422 -0.10464 2.24671 D84 0.19634 -0.00090 0.00000 -0.09436 -0.09447 0.10187 D85 -1.79883 -0.00117 0.00000 -0.10927 -0.10947 -1.90830 D86 -1.32684 0.00017 0.00000 -0.07808 -0.07740 -1.40425 D87 -0.01970 0.00035 0.00000 -0.04014 -0.04029 -0.05999 D88 3.11375 0.00058 0.00000 -0.05977 -0.05990 3.05385 D89 1.98554 -0.00016 0.00000 -0.06014 -0.06119 1.92435 D90 -1.14517 -0.00048 0.00000 -0.03393 -0.03509 -1.18026 D91 0.04776 -0.00073 0.00000 0.02642 0.02697 0.07473 D92 -3.08446 -0.00063 0.00000 0.02291 0.02370 -3.06076 Item Value Threshold Converged? Maximum Force 0.012486 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.228766 0.001800 NO RMS Displacement 0.059533 0.001200 NO Predicted change in Energy=-8.969630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278970 -0.675255 0.714898 2 6 0 0.626900 0.140821 2.496115 3 6 0 1.250186 1.792282 0.433471 4 6 0 0.041208 0.204679 -0.346349 5 1 0 0.206842 -1.633957 0.922858 6 1 0 0.764838 -0.005572 -1.139218 7 6 0 1.912934 0.056796 1.971249 8 1 0 2.588096 -0.761805 2.264593 9 6 0 2.252223 0.899379 0.898620 10 1 0 3.209496 0.777899 0.365917 11 1 0 1.386038 2.335632 -0.518170 12 1 0 0.281334 -0.618101 3.217614 13 6 0 0.317653 2.399598 1.410777 14 1 0 0.839929 3.294078 1.853051 15 1 0 -0.603323 2.774559 0.895592 16 6 0 -0.090878 1.444990 2.551845 17 1 0 -1.200959 1.265088 2.533485 18 1 0 0.107080 1.933565 3.539683 19 6 0 -1.740517 -0.489482 1.002457 20 6 0 -1.215141 0.947213 -0.680965 21 8 0 -2.276654 0.458588 0.110034 22 8 0 -2.515897 -0.935578 1.819689 23 8 0 -1.500427 1.846829 -1.450754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.158544 0.000000 3 C 2.916549 2.714831 0.000000 4 C 1.415289 2.902880 2.142482 0.000000 5 H 1.094701 2.408614 3.614856 2.240291 0.000000 6 H 2.230640 3.640892 2.437456 1.093840 2.686104 7 C 2.630353 1.391556 2.411619 2.982698 2.620785 8 H 3.260233 2.171319 3.415607 3.773294 2.869019 9 C 2.986664 2.401890 1.420464 2.630806 3.256065 10 H 3.795108 3.407846 2.207359 3.297568 3.891422 11 H 3.654880 3.805180 1.104222 2.525678 4.384598 12 H 2.565306 1.102697 3.807896 3.665578 2.510661 13 C 3.208572 2.525008 1.481073 2.825170 4.064470 14 H 4.278194 3.225205 2.106872 3.875527 5.054858 15 H 3.469737 3.318388 2.148003 2.926111 4.482424 16 C 2.811618 1.489688 2.531121 3.155210 3.496020 17 H 2.814649 2.146261 3.270489 3.310723 3.602844 18 H 3.864504 2.138499 3.312884 4.253778 4.425487 19 C 1.501107 2.869313 3.804536 2.340018 2.260170 20 C 2.336077 3.759949 2.834422 1.497244 3.355105 21 O 2.375332 3.771601 3.784435 2.375971 3.347713 22 O 2.508421 3.390185 4.852443 3.539872 2.950483 23 O 3.541597 4.797265 3.334538 2.508586 4.545841 6 7 8 9 10 6 H 0.000000 7 C 3.316175 0.000000 8 H 3.934728 1.100910 0.000000 9 C 2.680304 1.405559 2.176746 0.000000 10 H 2.975838 2.185899 2.522260 1.102226 0.000000 11 H 2.500565 3.415834 4.333916 2.195539 2.556001 12 H 4.426167 2.161256 2.500010 3.400718 4.319158 13 C 3.533737 2.889251 3.984769 2.501104 3.476262 14 H 4.454998 3.412522 4.435723 2.939404 3.762655 15 H 3.706946 3.856789 4.956328 3.416204 4.336450 16 C 4.057133 2.505881 3.482724 2.919069 4.014444 17 H 4.355190 3.387094 4.305524 3.838097 4.938402 18 H 5.107348 3.040289 3.878958 3.556176 4.586212 19 C 3.331328 3.818990 4.517084 4.228675 5.149182 20 C 2.244574 4.196658 5.105063 3.810510 4.549950 21 O 3.320655 4.601978 5.458688 4.618104 5.501388 22 O 4.514783 4.541180 5.126294 5.191377 6.150576 23 O 2.942766 5.154158 6.109402 4.527648 5.160066 11 12 13 14 15 11 H 0.000000 12 H 4.888864 0.000000 13 C 2.205987 3.517455 0.000000 14 H 2.615253 4.180814 1.126266 0.000000 15 H 2.479705 4.205300 1.119914 1.808205 0.000000 16 C 3.521295 2.199577 1.542793 2.184912 2.184840 17 H 4.141402 2.492313 2.203127 2.957197 2.306158 18 H 4.273589 2.577808 2.189467 2.287529 2.864115 19 C 4.479835 3.001891 3.570654 4.658062 3.458120 20 C 2.953023 4.459660 2.972250 4.018997 2.489789 21 O 4.163321 4.166487 3.491401 4.559737 2.963251 22 O 5.602811 3.143166 4.395408 5.399322 4.275162 23 O 3.072510 5.571733 3.435015 4.299643 2.677838 16 17 18 19 20 16 C 0.000000 17 H 1.124713 0.000000 18 H 1.119695 1.780523 0.000000 19 C 2.977263 2.390331 3.965134 0.000000 20 C 3.458730 3.230160 4.531559 2.274648 0.000000 21 O 3.422432 2.771403 4.429473 1.408083 1.411114 22 O 3.476186 2.661108 4.250926 1.211645 3.389710 23 O 4.262522 4.037605 5.243668 3.396208 1.217896 21 22 23 21 O 0.000000 22 O 2.218976 0.000000 23 O 2.228407 4.412341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295452 0.726727 -1.071670 2 6 0 -1.341086 1.377824 0.176180 3 6 0 -1.407249 -1.334928 0.093081 4 6 0 0.256754 -0.687897 -1.091265 5 1 0 -0.063090 1.389923 -1.865389 6 1 0 -0.066147 -1.295090 -1.941876 7 6 0 -2.298571 0.782757 -0.639629 8 1 0 -2.885451 1.385097 -1.350094 9 6 0 -2.344032 -0.620739 -0.700700 10 1 0 -2.993032 -1.133626 -1.429156 11 1 0 -1.262717 -2.419463 -0.055920 12 1 0 -1.171197 2.465586 0.114122 13 6 0 -1.031239 -0.797136 1.420851 14 1 0 -1.825280 -1.128290 2.147700 15 1 0 -0.061628 -1.239701 1.764653 16 6 0 -0.929704 0.741840 1.458934 17 1 0 0.117897 1.058978 1.717655 18 1 0 -1.566362 1.140114 2.289453 19 6 0 1.485242 1.113658 -0.242208 20 6 0 1.401022 -1.159421 -0.248617 21 8 0 2.150395 -0.048444 0.193438 22 8 0 1.957101 2.161494 0.141812 23 8 0 1.799687 -2.248005 0.124639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262220 0.8695462 0.6690398 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 469.7012431571 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.016970 -0.001909 -0.008146 Ang= -2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481972148702E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.005732205 0.002022778 0.007637627 2 6 -0.010435734 -0.000800087 -0.000123411 3 6 0.012418270 -0.023004871 -0.001371217 4 6 -0.003065174 0.007733306 -0.000083619 5 1 -0.001999162 0.000676596 -0.001580940 6 1 0.000803735 0.001156439 0.000788358 7 6 0.012147942 0.010201876 -0.017875329 8 1 -0.000191229 0.001383633 0.000313897 9 6 -0.015280650 0.003601666 0.007981982 10 1 -0.004298412 0.000340748 0.000533059 11 1 0.001061429 -0.000314012 0.002092587 12 1 -0.000773516 -0.000659789 -0.000076270 13 6 -0.005040934 -0.006085903 0.014246328 14 1 -0.001241407 0.000016607 0.000401469 15 1 -0.001327989 0.000908956 -0.001089813 16 6 0.002497868 0.005311913 -0.011923955 17 1 0.000098933 0.000978799 -0.001617098 18 1 0.003442290 0.001097129 0.001577627 19 6 0.019171562 0.005830370 -0.011022308 20 6 0.002762848 -0.006619143 0.003006073 21 8 0.007233671 0.002361478 -0.000501826 22 8 -0.011717251 -0.009970793 0.013183268 23 8 -0.000534883 0.003832306 -0.004496490 ------------------------------------------------------------------- Cartesian Forces: Max 0.023004871 RMS 0.007052469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018818847 RMS 0.003274237 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06471 0.00101 0.00473 0.01083 0.01373 Eigenvalues --- 0.01749 0.01899 0.02291 0.02353 0.02602 Eigenvalues --- 0.02870 0.03235 0.03380 0.03568 0.03897 Eigenvalues --- 0.04556 0.04887 0.05392 0.05511 0.06102 Eigenvalues --- 0.06718 0.06949 0.07119 0.07420 0.07968 Eigenvalues --- 0.08115 0.08919 0.10249 0.10510 0.11157 Eigenvalues --- 0.11409 0.12296 0.13433 0.15499 0.15708 Eigenvalues --- 0.16039 0.16444 0.20555 0.21791 0.24993 Eigenvalues --- 0.26902 0.27309 0.30148 0.31672 0.33537 Eigenvalues --- 0.34140 0.34240 0.34301 0.34351 0.34493 Eigenvalues --- 0.34803 0.35291 0.35811 0.35834 0.38800 Eigenvalues --- 0.39047 0.40150 0.47944 0.54570 0.69821 Eigenvalues --- 0.76617 0.88290 1.093511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D36 1 0.52006 0.51288 -0.17546 0.16066 -0.15332 D17 D30 D23 R2 D69 1 -0.15165 0.14915 -0.14646 -0.14242 0.13749 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16177 0.52006 -0.00871 -0.06471 2 R2 -0.00950 -0.14242 -0.00111 0.00101 3 R3 0.00851 -0.00652 -0.00011 0.00473 4 R4 -0.00945 0.01793 -0.00042 0.01083 5 R5 0.05066 -0.10019 0.00019 0.01373 6 R6 0.00663 -0.00277 0.00004 0.01749 7 R7 -0.00399 -0.00786 -0.00015 0.01899 8 R8 -0.14367 0.51288 0.00057 0.02291 9 R9 0.03028 -0.09083 0.00080 0.02353 10 R10 0.00640 0.00042 -0.00015 0.02602 11 R11 0.02638 -0.01316 -0.00083 0.02870 12 R12 0.00864 -0.00872 0.00040 0.03235 13 R13 0.00015 0.00440 0.00097 0.03380 14 R14 0.00088 0.00003 0.00001 0.03568 15 R15 -0.02434 0.10055 -0.00124 0.03897 16 R16 0.00068 0.00375 -0.00027 0.04556 17 R17 0.00333 0.00016 0.00030 0.04887 18 R18 0.00986 0.01135 0.00009 0.05392 19 R19 -0.01765 0.01725 -0.00082 0.05511 20 R20 0.35194 0.04190 -0.00035 0.06102 21 R21 0.00356 0.00403 -0.00067 0.06718 22 R22 0.00467 -0.01246 0.00022 0.06949 23 R23 -0.01003 -0.00110 -0.00029 0.07119 24 R24 -0.01045 0.00448 0.00043 0.07420 25 R25 -0.01246 -0.01075 0.00021 0.07968 26 R26 -0.00313 -0.00691 0.00012 0.08115 27 A1 -0.04225 0.00712 -0.00272 0.08919 28 A2 0.06277 -0.09096 -0.00052 0.10249 29 A3 0.04802 -0.05322 -0.00050 0.10510 30 A4 -0.01189 0.04686 0.00114 0.11157 31 A5 0.01746 0.01221 -0.00105 0.11409 32 A6 -0.04453 0.01489 0.00259 0.12296 33 A7 0.03231 -0.08720 0.00002 0.13433 34 A8 -0.00365 -0.02664 -0.00095 0.15499 35 A9 0.00099 -0.02797 0.00006 0.15708 36 A10 0.02534 0.00164 -0.00106 0.16039 37 A11 -0.07409 0.04635 -0.00394 0.16444 38 A12 0.03574 0.01042 -0.00105 0.20555 39 A13 0.00198 -0.06039 0.00201 0.21791 40 A14 0.06816 -0.04456 0.00016 0.24993 41 A15 0.01899 -0.02923 0.00325 0.26902 42 A16 -0.00785 0.02666 -0.00798 0.27309 43 A17 -0.02177 0.03086 -0.01377 0.30148 44 A18 -0.00647 -0.00239 -0.00144 0.31672 45 A19 0.08105 -0.02953 0.00117 0.33537 46 A20 -0.02377 0.04539 0.00512 0.34140 47 A21 -0.01494 0.01947 0.00075 0.34240 48 A22 0.00748 -0.06843 -0.00081 0.34301 49 A23 0.01655 -0.06446 0.00046 0.34351 50 A24 -0.02336 0.03134 0.00162 0.34493 51 A25 -0.02438 0.01355 0.00432 0.34803 52 A26 0.01653 0.01787 -0.00261 0.35291 53 A27 0.01366 -0.02804 -0.00166 0.35811 54 A28 -0.00244 0.01280 -0.00189 0.35834 55 A29 -0.00646 0.02282 0.00414 0.38800 56 A30 0.00992 -0.03573 0.00053 0.39047 57 A31 0.01120 -0.00887 0.00018 0.40150 58 A32 0.01944 -0.00055 0.00642 0.47944 59 A33 -0.05802 0.03027 -0.02668 0.54570 60 A34 -0.01486 -0.00447 0.00194 0.69821 61 A35 0.02119 -0.02867 0.01968 0.76617 62 A36 0.02276 0.00932 0.00782 0.88290 63 A37 -0.04423 0.02978 -0.01168 1.09351 64 A38 0.07698 -0.00050 0.000001000.00000 65 A39 0.06605 -0.00569 0.000001000.00000 66 A40 0.05466 -0.01907 0.000001000.00000 67 A41 0.06490 0.00251 0.000001000.00000 68 A42 0.08035 0.04502 0.000001000.00000 69 A43 -0.37384 -0.02403 0.000001000.00000 70 A44 -0.01313 -0.00601 0.000001000.00000 71 A45 0.02567 0.01248 0.000001000.00000 72 A46 -0.01201 -0.00570 0.000001000.00000 73 A47 0.00387 -0.00247 0.000001000.00000 74 A48 0.00425 -0.00127 0.000001000.00000 75 A49 -0.00808 0.00376 0.000001000.00000 76 A50 0.00777 -0.02531 0.000001000.00000 77 A51 -0.01489 0.01836 0.000001000.00000 78 D1 0.03674 -0.01266 0.000001000.00000 79 D2 0.00472 0.00766 0.000001000.00000 80 D3 -0.03190 0.01079 0.000001000.00000 81 D4 0.03820 0.00512 0.000001000.00000 82 D5 0.00618 0.02543 0.000001000.00000 83 D6 -0.03044 0.02856 0.000001000.00000 84 D7 0.01251 -0.00686 0.000001000.00000 85 D8 -0.01950 0.01346 0.000001000.00000 86 D9 -0.05612 0.01659 0.000001000.00000 87 D10 -0.01320 -0.00882 0.000001000.00000 88 D11 0.05058 -0.09987 0.000001000.00000 89 D12 -0.05938 0.06805 0.000001000.00000 90 D13 -0.05652 0.08379 0.000001000.00000 91 D14 0.00726 -0.00726 0.000001000.00000 92 D15 -0.10270 0.16066 0.000001000.00000 93 D16 0.03051 -0.06060 0.000001000.00000 94 D17 0.09429 -0.15165 0.000001000.00000 95 D18 -0.01566 0.01627 0.000001000.00000 96 D19 -0.01284 -0.00988 0.000001000.00000 97 D20 -0.03255 -0.03888 0.000001000.00000 98 D21 0.00813 -0.00032 0.000001000.00000 99 D22 -0.01159 -0.02932 0.000001000.00000 100 D23 0.07897 -0.14646 0.000001000.00000 101 D24 0.05925 -0.17546 0.000001000.00000 102 D25 -0.03483 0.05276 0.000001000.00000 103 D26 0.00247 0.07056 0.000001000.00000 104 D27 -0.01557 -0.02961 0.000001000.00000 105 D28 0.02173 -0.01182 0.000001000.00000 106 D29 -0.04216 0.13136 0.000001000.00000 107 D30 -0.00486 0.14915 0.000001000.00000 108 D31 -0.02720 -0.00015 0.000001000.00000 109 D32 0.15915 -0.00144 0.000001000.00000 110 D33 -0.22092 -0.04371 0.000001000.00000 111 D34 -0.00733 -0.10975 0.000001000.00000 112 D35 0.17902 -0.11105 0.000001000.00000 113 D36 -0.20104 -0.15332 0.000001000.00000 114 D37 -0.03374 0.04205 0.000001000.00000 115 D38 0.15261 0.04075 0.000001000.00000 116 D39 -0.22745 -0.00152 0.000001000.00000 117 D40 -0.00208 0.01930 0.000001000.00000 118 D41 -0.00382 0.00909 0.000001000.00000 119 D42 0.01595 0.00290 0.000001000.00000 120 D43 -0.00065 0.03004 0.000001000.00000 121 D44 -0.00239 0.01983 0.000001000.00000 122 D45 0.01738 0.01364 0.000001000.00000 123 D46 0.01663 0.00773 0.000001000.00000 124 D47 0.01489 -0.00248 0.000001000.00000 125 D48 0.03466 -0.00867 0.000001000.00000 126 D49 0.07097 -0.03473 0.000001000.00000 127 D50 0.08047 -0.03849 0.000001000.00000 128 D51 -0.00867 0.04962 0.000001000.00000 129 D52 0.00084 0.04586 0.000001000.00000 130 D53 0.08995 -0.09808 0.000001000.00000 131 D54 0.09946 -0.10184 0.000001000.00000 132 D55 -0.08764 0.02200 0.000001000.00000 133 D56 -0.08865 0.01131 0.000001000.00000 134 D57 -0.08643 0.04546 0.000001000.00000 135 D58 -0.09501 0.10177 0.000001000.00000 136 D59 -0.09602 0.09108 0.000001000.00000 137 D60 -0.09381 0.12523 0.000001000.00000 138 D61 -0.00004 -0.04669 0.000001000.00000 139 D62 -0.00106 -0.05738 0.000001000.00000 140 D63 0.00116 -0.02323 0.000001000.00000 141 D64 0.01841 -0.02788 0.000001000.00000 142 D65 0.02546 -0.02482 0.000001000.00000 143 D66 -0.07214 0.02413 0.000001000.00000 144 D67 -0.06509 0.02719 0.000001000.00000 145 D68 -0.08435 0.13443 0.000001000.00000 146 D69 -0.07730 0.13749 0.000001000.00000 147 D70 -0.01260 -0.04509 0.000001000.00000 148 D71 -0.02074 -0.04600 0.000001000.00000 149 D72 0.02029 -0.02293 0.000001000.00000 150 D73 0.01216 -0.02385 0.000001000.00000 151 D74 -0.03978 0.02805 0.000001000.00000 152 D75 -0.02458 0.01462 0.000001000.00000 153 D76 0.00445 -0.01691 0.000001000.00000 154 D77 0.04254 -0.02050 0.000001000.00000 155 D78 -0.14608 -0.01462 0.000001000.00000 156 D79 0.22248 -0.01303 0.000001000.00000 157 D80 0.05064 -0.00871 0.000001000.00000 158 D81 -0.13798 -0.00283 0.000001000.00000 159 D82 0.23058 -0.00123 0.000001000.00000 160 D83 0.04374 0.00760 0.000001000.00000 161 D84 -0.14488 0.01348 0.000001000.00000 162 D85 0.22368 0.01507 0.000001000.00000 163 D86 0.09755 -0.05344 0.000001000.00000 164 D87 0.00315 -0.01593 0.000001000.00000 165 D88 0.01948 0.00724 0.000001000.00000 166 D89 0.02544 0.02236 0.000001000.00000 167 D90 0.00478 -0.00799 0.000001000.00000 168 D91 -0.01240 0.02567 0.000001000.00000 169 D92 -0.01801 0.02327 0.000001000.00000 RFO step: Lambda0=1.151034750D-03 Lambda=-3.90417235D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02019020 RMS(Int)= 0.00025549 Iteration 2 RMS(Cart)= 0.00026512 RMS(Int)= 0.00009691 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07906 -0.00636 0.00000 0.05669 0.05669 4.13575 R2 2.67451 -0.00051 0.00000 -0.01343 -0.01331 2.66120 R3 2.06869 -0.00178 0.00000 -0.00563 -0.00563 2.06305 R4 2.83668 -0.01046 0.00000 -0.03264 -0.03265 2.80403 R5 2.62966 0.00674 0.00000 -0.00224 -0.00219 2.62747 R6 2.08379 0.00065 0.00000 0.00171 0.00171 2.08550 R7 2.81510 -0.00260 0.00000 0.00296 0.00307 2.81817 R8 4.04871 -0.00798 0.00000 0.05124 0.05128 4.09999 R9 2.68429 -0.01845 0.00000 -0.04930 -0.04933 2.63496 R10 2.08668 -0.00183 0.00000 -0.00217 -0.00217 2.08450 R11 2.79882 0.00555 0.00000 0.01977 0.01970 2.81853 R12 2.06706 -0.00026 0.00000 -0.00198 -0.00198 2.06508 R13 2.82938 -0.00673 0.00000 -0.02022 -0.02016 2.80923 R14 2.08042 -0.00106 0.00000 -0.00186 -0.00186 2.07856 R15 2.65612 -0.01633 0.00000 -0.01864 -0.01863 2.63750 R16 2.08291 -0.00403 0.00000 -0.00743 -0.00743 2.07547 R17 2.12833 -0.00040 0.00000 0.00085 0.00085 2.12918 R18 2.11633 0.00142 0.00000 0.00886 0.00887 2.12520 R19 2.91546 -0.01528 0.00000 -0.02211 -0.02211 2.89334 R20 8.07889 0.00137 0.00000 -0.13118 -0.13122 7.94766 R21 2.12540 -0.00023 0.00000 0.00011 0.00011 2.12551 R22 2.11592 0.00248 0.00000 0.00035 0.00035 2.11627 R23 2.66089 0.00127 0.00000 0.00297 0.00285 2.66374 R24 2.28968 0.01882 0.00000 0.02660 0.02661 2.31628 R25 2.66662 -0.00292 0.00000 -0.00859 -0.00867 2.65795 R26 2.30149 0.00580 0.00000 0.00441 0.00441 2.30590 A1 1.86374 -0.00110 0.00000 0.00052 0.00045 1.86418 A2 1.55889 0.00190 0.00000 -0.00566 -0.00556 1.55333 A3 1.77597 -0.00132 0.00000 -0.01241 -0.01249 1.76348 A4 2.19758 -0.00129 0.00000 0.00569 0.00562 2.20320 A5 1.86185 0.00184 0.00000 0.00636 0.00646 1.86832 A6 2.09911 -0.00048 0.00000 -0.00341 -0.00359 2.09553 A7 1.62459 -0.00081 0.00000 -0.01187 -0.01187 1.61273 A8 1.71955 -0.00071 0.00000 -0.00765 -0.00758 1.71197 A9 1.73113 0.00153 0.00000 0.00066 0.00064 1.73177 A10 2.08846 0.00236 0.00000 0.00588 0.00579 2.09425 A11 2.10862 -0.00283 0.00000 -0.00139 -0.00150 2.10712 A12 2.01203 0.00047 0.00000 0.00324 0.00324 2.01527 A13 1.62227 0.00229 0.00000 -0.00322 -0.00320 1.61907 A14 1.69145 -0.00104 0.00000 -0.00580 -0.00584 1.68561 A15 1.76067 -0.00009 0.00000 -0.01173 -0.01166 1.74901 A16 2.09987 -0.00068 0.00000 0.00027 0.00023 2.10010 A17 2.07812 -0.00027 0.00000 0.01004 0.00986 2.08798 A18 2.03127 0.00045 0.00000 -0.00189 -0.00192 2.02935 A19 1.89172 -0.00148 0.00000 -0.00860 -0.00864 1.88307 A20 2.18179 -0.00013 0.00000 0.01154 0.01120 2.19299 A21 1.86094 0.00120 0.00000 0.00646 0.00628 1.86722 A22 1.60376 0.00025 0.00000 -0.02168 -0.02159 1.58217 A23 1.75926 0.00042 0.00000 -0.01256 -0.01238 1.74688 A24 2.08110 -0.00064 0.00000 0.00771 0.00715 2.08825 A25 2.10734 0.00089 0.00000 0.00264 0.00265 2.10999 A26 2.06545 -0.00146 0.00000 0.00211 0.00209 2.06754 A27 2.09560 0.00061 0.00000 -0.00355 -0.00355 2.09206 A28 2.04478 0.00443 0.00000 0.01074 0.01060 2.05538 A29 2.12196 -0.00336 0.00000 -0.00662 -0.00661 2.11535 A30 2.10877 -0.00108 0.00000 -0.00612 -0.00611 2.10266 A31 1.86796 -0.00010 0.00000 0.00224 0.00237 1.87033 A32 1.93000 0.00122 0.00000 0.00125 0.00137 1.93137 A33 1.98346 -0.00034 0.00000 0.00200 0.00164 1.98510 A34 1.87139 0.00010 0.00000 -0.00194 -0.00203 1.86936 A35 1.90051 -0.00019 0.00000 -0.00164 -0.00158 1.89893 A36 1.90672 -0.00066 0.00000 -0.00210 -0.00196 1.90476 A37 1.54870 -0.00155 0.00000 0.02690 0.02685 1.57554 A38 1.96756 0.00011 0.00000 -0.00018 -0.00041 1.96715 A39 1.91231 0.00051 0.00000 -0.00436 -0.00421 1.90810 A40 1.90691 -0.00023 0.00000 -0.01116 -0.01119 1.89573 A41 1.92650 -0.00049 0.00000 -0.00348 -0.00350 1.92301 A42 1.91315 -0.00100 0.00000 0.01490 0.01505 1.92820 A43 1.83247 0.00116 0.00000 0.00452 0.00444 1.83690 A44 1.90990 -0.00275 0.00000 -0.00813 -0.00815 1.90174 A45 2.35564 -0.00078 0.00000 -0.00189 -0.00182 2.35383 A46 2.01718 0.00353 0.00000 0.01027 0.01019 2.02737 A47 1.91157 -0.00285 0.00000 -0.01023 -0.01016 1.90142 A48 2.35201 0.00024 0.00000 0.00067 0.00059 2.35260 A49 2.01958 0.00260 0.00000 0.00947 0.00938 2.02896 A50 1.87757 0.00262 0.00000 0.00656 0.00648 1.88405 A51 0.72032 -0.00071 0.00000 0.00245 0.00232 0.72264 D1 -1.05698 0.00311 0.00000 0.01891 0.01900 -1.03798 D2 3.12119 0.00097 0.00000 0.01650 0.01652 3.13770 D3 1.07051 0.00027 0.00000 0.01494 0.01494 1.08545 D4 1.16874 0.00220 0.00000 0.02300 0.02303 1.19176 D5 -0.93628 0.00006 0.00000 0.02058 0.02055 -0.91573 D6 -2.98696 -0.00064 0.00000 0.01902 0.01897 -2.96799 D7 -3.00563 0.00200 0.00000 0.01680 0.01681 -2.98881 D8 1.17254 -0.00014 0.00000 0.01439 0.01434 1.18687 D9 -0.87814 -0.00083 0.00000 0.01282 0.01276 -0.86538 D10 0.01554 0.00120 0.00000 -0.01379 -0.01362 0.00193 D11 1.86516 0.00025 0.00000 -0.04356 -0.04362 1.82154 D12 -1.86550 0.00082 0.00000 0.00120 0.00128 -1.86422 D13 -1.75975 0.00017 0.00000 -0.00936 -0.00921 -1.76897 D14 0.08986 -0.00078 0.00000 -0.03914 -0.03921 0.05065 D15 2.64239 -0.00021 0.00000 0.00563 0.00569 2.64808 D16 1.90417 0.00002 0.00000 -0.02487 -0.02480 1.87937 D17 -2.52940 -0.00093 0.00000 -0.05465 -0.05480 -2.58420 D18 0.02313 -0.00036 0.00000 -0.00989 -0.00990 0.01323 D19 1.97188 -0.00111 0.00000 0.00022 0.00005 1.97192 D20 -1.13434 -0.00113 0.00000 -0.00971 -0.00982 -1.14415 D21 0.02181 0.00000 0.00000 0.00249 0.00245 0.02426 D22 -3.08441 -0.00002 0.00000 -0.00744 -0.00741 -3.09182 D23 -2.63292 0.00021 0.00000 -0.01500 -0.01504 -2.64796 D24 0.54405 0.00019 0.00000 -0.02494 -0.02490 0.51915 D25 -1.76859 0.00019 0.00000 0.00578 0.00578 -1.76280 D26 1.18917 0.00050 0.00000 0.01286 0.01290 1.20206 D27 0.00507 -0.00071 0.00000 -0.00914 -0.00915 -0.00409 D28 2.96282 -0.00040 0.00000 -0.00206 -0.00204 2.96078 D29 2.72375 -0.00059 0.00000 0.01266 0.01266 2.73641 D30 -0.60168 -0.00028 0.00000 0.01975 0.01977 -0.58190 D31 -1.20349 -0.00054 0.00000 0.01905 0.01914 -1.18435 D32 0.94926 -0.00072 0.00000 0.01123 0.01127 0.96053 D33 2.94801 0.00082 0.00000 0.00810 0.00820 2.95621 D34 0.52788 -0.00128 0.00000 0.00494 0.00501 0.53289 D35 2.68063 -0.00145 0.00000 -0.00288 -0.00285 2.67778 D36 -1.60381 0.00009 0.00000 -0.00601 -0.00592 -1.60973 D37 -3.01914 -0.00067 0.00000 0.02651 0.02655 -2.99260 D38 -0.86639 -0.00085 0.00000 0.01869 0.01868 -0.84771 D39 1.13235 0.00069 0.00000 0.01557 0.01561 1.14797 D40 1.02368 -0.00008 0.00000 0.01348 0.01352 1.03721 D41 -1.21056 0.00040 0.00000 0.01313 0.01313 -1.19743 D42 2.97383 0.00093 0.00000 0.01228 0.01233 2.98616 D43 3.13590 -0.00051 0.00000 0.01242 0.01246 -3.13482 D44 0.90166 -0.00003 0.00000 0.01207 0.01206 0.91372 D45 -1.19714 0.00050 0.00000 0.01122 0.01126 -1.18587 D46 -1.07683 -0.00036 0.00000 0.00594 0.00610 -1.07073 D47 2.97211 0.00011 0.00000 0.00559 0.00570 2.97781 D48 0.87332 0.00065 0.00000 0.00474 0.00490 0.87822 D49 -1.19497 -0.00085 0.00000 -0.00257 -0.00254 -1.19751 D50 1.81481 -0.00090 0.00000 -0.02001 -0.02001 1.79481 D51 -2.93633 -0.00091 0.00000 0.00610 0.00617 -2.93016 D52 0.07345 -0.00096 0.00000 -0.01134 -0.01130 0.06216 D53 0.62320 0.00033 0.00000 -0.01612 -0.01613 0.60707 D54 -2.65020 0.00028 0.00000 -0.03356 -0.03359 -2.68380 D55 -3.09246 0.00126 0.00000 0.03619 0.03614 -3.05631 D56 -1.05964 0.00196 0.00000 0.03581 0.03580 -1.02384 D57 1.09205 0.00178 0.00000 0.03548 0.03548 1.12753 D58 1.45237 -0.00131 0.00000 0.04407 0.04415 1.49652 D59 -2.79800 -0.00061 0.00000 0.04370 0.04381 -2.75418 D60 -0.64631 -0.00080 0.00000 0.04337 0.04349 -0.60282 D61 -1.28737 0.00014 0.00000 0.02234 0.02237 -1.26500 D62 0.74545 0.00084 0.00000 0.02197 0.02203 0.76748 D63 2.89713 0.00065 0.00000 0.02164 0.02171 2.91885 D64 -0.06123 0.00070 0.00000 0.01468 0.01457 -0.04666 D65 3.07262 -0.00017 0.00000 -0.00108 -0.00111 3.07151 D66 -2.03492 0.00175 0.00000 0.02704 0.02699 -2.00793 D67 1.09893 0.00088 0.00000 0.01128 0.01131 1.11024 D68 2.53174 0.00138 0.00000 0.05793 0.05790 2.58964 D69 -0.61759 0.00051 0.00000 0.04217 0.04222 -0.57538 D70 0.01009 -0.00022 0.00000 -0.01574 -0.01576 -0.00567 D71 -3.00075 0.00002 0.00000 0.00162 0.00163 -2.99912 D72 2.96912 0.00012 0.00000 -0.00804 -0.00805 2.96106 D73 -0.04172 0.00036 0.00000 0.00932 0.00933 -0.03239 D74 1.65232 0.00050 0.00000 0.00701 0.00693 1.65926 D75 -2.60017 0.00108 0.00000 0.00924 0.00933 -2.59084 D76 -0.54318 0.00056 0.00000 0.00507 0.00528 -0.53789 D77 0.08235 -0.00067 0.00000 -0.03924 -0.03912 0.04323 D78 -2.06249 -0.00105 0.00000 -0.03088 -0.03081 -2.09330 D79 2.21053 -0.00160 0.00000 -0.04298 -0.04295 2.16757 D80 -1.99784 -0.00019 0.00000 -0.04221 -0.04207 -2.03992 D81 2.14050 -0.00057 0.00000 -0.03385 -0.03377 2.10673 D82 0.13033 -0.00112 0.00000 -0.04595 -0.04591 0.08442 D83 2.24671 0.00017 0.00000 -0.03777 -0.03766 2.20905 D84 0.10187 -0.00021 0.00000 -0.02942 -0.02935 0.07252 D85 -1.90830 -0.00076 0.00000 -0.04152 -0.04149 -1.94979 D86 -1.40425 -0.00027 0.00000 -0.01204 -0.01218 -1.41643 D87 -0.05999 0.00032 0.00000 0.00641 0.00643 -0.05356 D88 3.05385 0.00027 0.00000 0.01401 0.01403 3.06788 D89 1.92435 0.00080 0.00000 0.02446 0.02448 1.94883 D90 -1.18026 0.00087 0.00000 0.01436 0.01438 -1.16588 D91 0.07473 -0.00061 0.00000 -0.01301 -0.01294 0.06180 D92 -3.06076 0.00007 0.00000 -0.00056 -0.00050 -3.06127 Item Value Threshold Converged? Maximum Force 0.018819 0.000450 NO RMS Force 0.003274 0.000300 NO Maximum Displacement 0.092512 0.001800 NO RMS Displacement 0.020165 0.001200 NO Predicted change in Energy=-1.494574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292839 -0.679843 0.702947 2 6 0 0.634741 0.145148 2.505364 3 6 0 1.257527 1.789603 0.446084 4 6 0 0.037462 0.185662 -0.357694 5 1 0 0.178199 -1.639802 0.923079 6 1 0 0.783667 -0.011025 -1.131442 7 6 0 1.910304 0.060030 1.958646 8 1 0 2.588583 -0.761324 2.232784 9 6 0 2.237881 0.907747 0.899374 10 1 0 3.183557 0.779964 0.355668 11 1 0 1.393616 2.333171 -0.504063 12 1 0 0.289439 -0.619964 3.221817 13 6 0 0.298635 2.389412 1.418362 14 1 0 0.790974 3.307492 1.847567 15 1 0 -0.636587 2.729794 0.894686 16 6 0 -0.082387 1.451272 2.566820 17 1 0 -1.191981 1.267123 2.565559 18 1 0 0.135165 1.932457 3.554376 19 6 0 -1.731055 -0.471418 1.002686 20 6 0 -1.195168 0.942731 -0.700309 21 8 0 -2.251908 0.483947 0.106621 22 8 0 -2.513736 -0.914260 1.835575 23 8 0 -1.462097 1.844329 -1.478015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.188544 0.000000 3 C 2.927077 2.707901 0.000000 4 C 1.408246 2.924976 2.169619 0.000000 5 H 1.091721 2.428601 3.626746 2.234391 0.000000 6 H 2.229610 3.643203 2.440367 1.092792 2.690828 7 C 2.641596 1.390397 2.388594 2.981401 2.638563 8 H 3.263377 2.171057 3.386921 3.757070 2.880451 9 C 2.993921 2.393912 1.394358 2.635047 3.276103 10 H 3.786419 3.394208 2.176497 3.280244 3.899923 11 H 3.657766 3.797366 1.103071 2.544086 4.393004 12 H 2.585989 1.103600 3.801039 3.677692 2.517269 13 C 3.206554 2.516200 1.491499 2.842376 4.061326 14 H 4.287616 3.233810 2.117974 3.895739 5.070098 15 H 3.432281 3.300145 2.161683 2.914688 4.445003 16 C 2.839008 1.491312 2.531276 3.188873 3.510631 17 H 2.840503 2.144613 3.281044 3.350596 3.609065 18 H 3.890751 2.131777 3.307806 4.285455 4.436959 19 C 1.483830 2.869702 3.788621 2.325949 2.239801 20 C 2.327246 3.776381 2.836746 1.486578 3.345295 21 O 2.355412 3.768487 3.759802 2.354947 3.329013 22 O 2.504033 3.388786 4.843964 3.539614 2.933526 23 O 3.534856 4.811575 3.331892 2.500994 4.538170 6 7 8 9 10 6 H 0.000000 7 C 3.289833 0.000000 8 H 3.890846 1.099925 0.000000 9 C 2.661408 1.395703 2.164894 0.000000 10 H 2.932002 2.170027 2.500625 1.098294 0.000000 11 H 2.502178 3.391028 4.300485 2.171233 2.521007 12 H 4.423339 2.164531 2.506837 3.394711 4.307032 13 C 3.535371 2.883644 3.979231 2.495066 3.470219 14 H 4.459496 3.436750 4.464869 2.958275 3.786636 15 H 3.692479 3.840092 4.937624 3.403299 4.322717 16 C 4.070074 2.505244 3.484428 2.908511 4.000780 17 H 4.382312 3.383724 4.303254 3.830049 4.926081 18 H 5.114153 3.033719 3.875863 3.538428 4.566471 19 C 3.330208 3.802077 4.500717 4.203001 5.112534 20 C 2.238596 4.182482 5.081693 3.787616 4.507196 21 O 3.315495 4.575337 5.431539 4.578894 5.449214 22 O 4.526796 4.531723 5.120041 5.174364 6.125330 23 O 2.933582 5.134924 6.080087 4.496554 5.106600 11 12 13 14 15 11 H 0.000000 12 H 4.880819 0.000000 13 C 2.213113 3.508400 0.000000 14 H 2.615845 4.191063 1.126715 0.000000 15 H 2.497105 4.182576 1.124605 1.810980 0.000000 16 C 3.519468 2.203926 1.531091 2.173853 2.176646 17 H 4.152632 2.487242 2.190325 2.934404 2.289036 18 H 4.267927 2.578613 2.190453 2.287794 2.881891 19 C 4.460895 3.004830 3.532248 4.621106 3.384861 20 C 2.945104 4.475393 2.968687 4.003565 2.459597 21 O 4.133087 4.169113 3.443360 4.501381 2.876481 22 O 5.593488 3.141030 4.358640 5.361385 4.205722 23 O 3.056574 5.588295 3.433117 4.275123 2.663686 16 17 18 19 20 16 C 0.000000 17 H 1.124771 0.000000 18 H 1.119881 1.783744 0.000000 19 C 2.976804 2.399104 3.971462 0.000000 20 C 3.488700 3.281941 4.566365 2.277539 0.000000 21 O 3.419812 2.789836 4.436588 1.409589 1.406528 22 O 3.470147 2.652989 4.251441 1.225725 3.408481 23 O 4.291711 4.093486 5.280527 3.404248 1.220228 21 22 23 21 O 0.000000 22 O 2.238932 0.000000 23 O 2.232827 4.437977 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312693 0.711923 -1.088207 2 6 0 -1.366104 1.370669 0.151720 3 6 0 -1.397567 -1.336789 0.114112 4 6 0 0.284808 -0.696020 -1.096787 5 1 0 -0.042239 1.369246 -1.884326 6 1 0 -0.057290 -1.321230 -1.925204 7 6 0 -2.294693 0.735260 -0.665093 8 1 0 -2.881228 1.303669 -1.401791 9 6 0 -2.317721 -0.660101 -0.685666 10 1 0 -2.941575 -1.196201 -1.413438 11 1 0 -1.239679 -2.420980 -0.013817 12 1 0 -1.206910 2.459123 0.063070 13 6 0 -1.006394 -0.763906 1.434475 14 1 0 -1.770668 -1.109895 2.186581 15 1 0 -0.010735 -1.169974 1.763882 16 6 0 -0.954862 0.766222 1.451541 17 1 0 0.081254 1.116664 1.713771 18 1 0 -1.616104 1.171511 2.259399 19 6 0 1.464706 1.119055 -0.246269 20 6 0 1.410888 -1.157846 -0.243220 21 8 0 2.129094 -0.037018 0.210922 22 8 0 1.921853 2.190966 0.133765 23 8 0 1.807883 -2.245540 0.141843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195278 0.8751203 0.6723491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0331388411 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007133 0.001903 -0.004977 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494929201625E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.002277676 -0.002095195 -0.000113303 2 6 -0.002159663 0.000260188 0.004445996 3 6 -0.000776544 0.000173858 -0.000219358 4 6 0.001388245 -0.001983237 -0.002201307 5 1 0.000848860 -0.000293017 0.000257699 6 1 0.001740199 0.001106266 0.000880074 7 6 0.001587666 -0.001314851 0.000771414 8 1 -0.000154739 -0.000025998 0.000785947 9 6 -0.001135735 0.002901760 -0.000441343 10 1 -0.000076228 -0.000522118 -0.001212586 11 1 -0.000162807 0.000785283 0.001148334 12 1 -0.000461948 0.000036168 -0.000926198 13 6 -0.001738560 -0.003285063 0.005001673 14 1 -0.000785279 -0.000277808 -0.000803732 15 1 0.001564522 0.000337654 -0.000511332 16 6 0.000781606 -0.002239459 -0.008983184 17 1 -0.000450399 0.000925142 -0.000796439 18 1 0.003170797 0.001787657 0.001233383 19 6 -0.008264911 -0.002166616 0.009199193 20 6 0.000521092 0.001876708 -0.000457098 21 8 -0.003095451 0.001044035 0.003271413 22 8 0.006207725 0.003132179 -0.008640837 23 8 -0.000826125 -0.000163536 -0.001688409 ------------------------------------------------------------------- Cartesian Forces: Max 0.009199193 RMS 0.002763394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009943760 RMS 0.001208777 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06765 -0.00572 0.00532 0.01078 0.01381 Eigenvalues --- 0.01734 0.01922 0.02234 0.02336 0.02583 Eigenvalues --- 0.02813 0.03205 0.03336 0.03540 0.03908 Eigenvalues --- 0.04637 0.04869 0.05384 0.05454 0.06113 Eigenvalues --- 0.06799 0.06963 0.07180 0.07491 0.07991 Eigenvalues --- 0.08123 0.08916 0.10247 0.10561 0.11163 Eigenvalues --- 0.11439 0.12325 0.13481 0.15580 0.15716 Eigenvalues --- 0.16035 0.16497 0.20545 0.21763 0.24988 Eigenvalues --- 0.26923 0.27502 0.30804 0.31697 0.33535 Eigenvalues --- 0.34172 0.34239 0.34303 0.34356 0.34502 Eigenvalues --- 0.34790 0.35280 0.35816 0.35849 0.38825 Eigenvalues --- 0.39027 0.40168 0.47868 0.54682 0.69784 Eigenvalues --- 0.77680 0.88280 1.095551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D17 D69 1 0.51004 0.50476 -0.17970 -0.16845 0.15843 D15 D68 D30 D36 D23 1 0.15467 0.15301 0.14869 -0.14642 -0.14410 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16289 0.51004 0.00080 -0.06765 2 R2 -0.01151 -0.13594 -0.00240 -0.00572 3 R3 0.00883 -0.00423 -0.00042 0.00532 4 R4 -0.00769 0.03661 -0.00024 0.01078 5 R5 0.05052 -0.09690 0.00061 0.01381 6 R6 0.00648 -0.00454 -0.00020 0.01734 7 R7 -0.00362 -0.01136 0.00051 0.01922 8 R8 -0.14395 0.50476 -0.00101 0.02234 9 R9 0.03320 -0.09772 0.00010 0.02336 10 R10 0.00655 -0.00230 0.00005 0.02583 11 R11 0.02431 -0.02594 -0.00043 0.02813 12 R12 0.00868 -0.00784 0.00017 0.03205 13 R13 0.00119 0.01769 0.00067 0.03336 14 R14 0.00114 0.00046 0.00006 0.03540 15 R15 -0.02355 0.10912 0.00028 0.03908 16 R16 0.00137 0.00587 0.00062 0.04637 17 R17 0.00344 -0.00176 0.00027 0.04869 18 R18 0.00969 0.00830 -0.00029 0.05384 19 R19 -0.01490 0.00890 -0.00064 0.05454 20 R20 0.37033 0.00644 -0.00026 0.06113 21 R21 0.00371 0.00497 -0.00001 0.06799 22 R22 0.00475 -0.00884 -0.00029 0.06963 23 R23 -0.00972 -0.00048 -0.00036 0.07180 24 R24 -0.01285 -0.01878 0.00006 0.07491 25 R25 -0.01158 -0.00064 0.00106 0.07991 26 R26 -0.00356 -0.00490 0.00050 0.08123 27 A1 -0.04353 0.00989 -0.00049 0.08916 28 A2 0.06271 -0.08706 -0.00005 0.10247 29 A3 0.04861 -0.05699 -0.00078 0.10561 30 A4 -0.01119 0.04371 -0.00068 0.11163 31 A5 0.01749 0.01025 -0.00125 0.11439 32 A6 -0.04347 0.01571 0.00152 0.12325 33 A7 0.03201 -0.08511 -0.00071 0.13481 34 A8 -0.00428 -0.02572 0.00024 0.15580 35 A9 0.00007 -0.03014 -0.00021 0.15716 36 A10 0.02585 0.00279 -0.00135 0.16035 37 A11 -0.07307 0.03871 -0.00184 0.16497 38 A12 0.03560 0.01353 0.00008 0.20545 39 A13 0.00081 -0.05974 0.00018 0.21763 40 A14 0.06930 -0.03969 0.00011 0.24988 41 A15 0.01889 -0.02989 -0.00111 0.26923 42 A16 -0.00740 0.02896 0.00221 0.27502 43 A17 -0.02120 0.02761 -0.00460 0.30804 44 A18 -0.00535 -0.00628 0.00221 0.31697 45 A19 0.08300 -0.03078 -0.00034 0.33535 46 A20 -0.02143 0.04269 -0.00082 0.34172 47 A21 -0.01457 0.01749 0.00011 0.34239 48 A22 0.00685 -0.07357 0.00031 0.34303 49 A23 0.01641 -0.06504 -0.00058 0.34356 50 A24 -0.02208 0.03309 -0.00060 0.34502 51 A25 -0.02538 0.01113 -0.00012 0.34790 52 A26 0.01762 0.01409 -0.00094 0.35280 53 A27 0.01319 -0.02196 -0.00033 0.35816 54 A28 -0.00286 0.01498 0.00090 0.35849 55 A29 -0.00606 0.01767 -0.00131 0.38825 56 A30 0.01016 -0.03354 -0.00065 0.39027 57 A31 0.01056 -0.00886 -0.00068 0.40168 58 A32 0.01936 -0.00814 -0.00570 0.47868 59 A33 -0.05621 0.03226 0.00072 0.54682 60 A34 -0.01472 -0.00917 0.00087 0.69784 61 A35 0.02146 -0.02603 -0.01031 0.77680 62 A36 0.02134 0.01647 0.00051 0.88280 63 A37 -0.04724 0.03119 -0.00676 1.09555 64 A38 0.07680 0.00350 0.000001000.00000 65 A39 0.06656 -0.00221 0.000001000.00000 66 A40 0.05252 -0.02410 0.000001000.00000 67 A41 0.06216 0.00065 0.000001000.00000 68 A42 0.07745 0.04298 0.000001000.00000 69 A43 -0.36484 -0.02315 0.000001000.00000 70 A44 -0.01307 -0.00202 0.000001000.00000 71 A45 0.02591 0.01314 0.000001000.00000 72 A46 -0.01247 -0.01044 0.000001000.00000 73 A47 0.00366 0.00166 0.000001000.00000 74 A48 0.00496 -0.00190 0.000001000.00000 75 A49 -0.00848 0.00034 0.000001000.00000 76 A50 0.00720 -0.02840 0.000001000.00000 77 A51 -0.01410 0.01339 0.000001000.00000 78 D1 0.03531 -0.00835 0.000001000.00000 79 D2 0.00345 0.00844 0.000001000.00000 80 D3 -0.03257 0.00835 0.000001000.00000 81 D4 0.03728 0.00825 0.000001000.00000 82 D5 0.00541 0.02504 0.000001000.00000 83 D6 -0.03061 0.02495 0.000001000.00000 84 D7 0.01094 0.00013 0.000001000.00000 85 D8 -0.02092 0.01692 0.000001000.00000 86 D9 -0.05694 0.01683 0.000001000.00000 87 D10 -0.01233 -0.01125 0.000001000.00000 88 D11 0.05399 -0.11271 0.000001000.00000 89 D12 -0.05927 0.06761 0.000001000.00000 90 D13 -0.05485 0.07581 0.000001000.00000 91 D14 0.01147 -0.02565 0.000001000.00000 92 D15 -0.10180 0.15467 0.000001000.00000 93 D16 0.03143 -0.06699 0.000001000.00000 94 D17 0.09776 -0.16845 0.000001000.00000 95 D18 -0.01551 0.01187 0.000001000.00000 96 D19 -0.01379 -0.01094 0.000001000.00000 97 D20 -0.03314 -0.04654 0.000001000.00000 98 D21 0.00839 -0.00199 0.000001000.00000 99 D22 -0.01095 -0.03759 0.000001000.00000 100 D23 0.07863 -0.14410 0.000001000.00000 101 D24 0.05928 -0.17970 0.000001000.00000 102 D25 -0.03357 0.04858 0.000001000.00000 103 D26 0.00285 0.06736 0.000001000.00000 104 D27 -0.01555 -0.03163 0.000001000.00000 105 D28 0.02086 -0.01285 0.000001000.00000 106 D29 -0.04087 0.12991 0.000001000.00000 107 D30 -0.00446 0.14869 0.000001000.00000 108 D31 -0.03018 0.00386 0.000001000.00000 109 D32 0.15077 0.00551 0.000001000.00000 110 D33 -0.21785 -0.03603 0.000001000.00000 111 D34 -0.01044 -0.10653 0.000001000.00000 112 D35 0.17051 -0.10488 0.000001000.00000 113 D36 -0.19811 -0.14642 0.000001000.00000 114 D37 -0.03538 0.04540 0.000001000.00000 115 D38 0.14558 0.04704 0.000001000.00000 116 D39 -0.22305 0.00551 0.000001000.00000 117 D40 -0.00284 0.02182 0.000001000.00000 118 D41 -0.00463 0.01456 0.000001000.00000 119 D42 0.01456 0.00400 0.000001000.00000 120 D43 -0.00151 0.03645 0.000001000.00000 121 D44 -0.00330 0.02920 0.000001000.00000 122 D45 0.01589 0.01863 0.000001000.00000 123 D46 0.01569 0.01253 0.000001000.00000 124 D47 0.01390 0.00527 0.000001000.00000 125 D48 0.03309 -0.00529 0.000001000.00000 126 D49 0.07173 -0.03531 0.000001000.00000 127 D50 0.08204 -0.04497 0.000001000.00000 128 D51 -0.00860 0.04273 0.000001000.00000 129 D52 0.00171 0.03307 0.000001000.00000 130 D53 0.09031 -0.10065 0.000001000.00000 131 D54 0.10062 -0.11031 0.000001000.00000 132 D55 -0.09248 0.02823 0.000001000.00000 133 D56 -0.09368 0.00786 0.000001000.00000 134 D57 -0.09212 0.04714 0.000001000.00000 135 D58 -0.09907 0.10940 0.000001000.00000 136 D59 -0.10026 0.08903 0.000001000.00000 137 D60 -0.09871 0.12831 0.000001000.00000 138 D61 -0.00379 -0.03574 0.000001000.00000 139 D62 -0.00498 -0.05611 0.000001000.00000 140 D63 -0.00343 -0.01683 0.000001000.00000 141 D64 0.01762 -0.01836 0.000001000.00000 142 D65 0.02547 -0.01294 0.000001000.00000 143 D66 -0.07508 0.03596 0.000001000.00000 144 D67 -0.06723 0.04138 0.000001000.00000 145 D68 -0.08748 0.15301 0.000001000.00000 146 D69 -0.07963 0.15843 0.000001000.00000 147 D70 -0.01210 -0.04330 0.000001000.00000 148 D71 -0.02089 -0.03826 0.000001000.00000 149 D72 0.01990 -0.02132 0.000001000.00000 150 D73 0.01110 -0.01628 0.000001000.00000 151 D74 -0.04021 0.03530 0.000001000.00000 152 D75 -0.02577 0.01513 0.000001000.00000 153 D76 0.00277 -0.01202 0.000001000.00000 154 D77 0.04727 -0.02413 0.000001000.00000 155 D78 -0.13783 -0.02420 0.000001000.00000 156 D79 0.22453 -0.02169 0.000001000.00000 157 D80 0.05483 -0.01539 0.000001000.00000 158 D81 -0.13027 -0.01546 0.000001000.00000 159 D82 0.23209 -0.01295 0.000001000.00000 160 D83 0.04862 0.00097 0.000001000.00000 161 D84 -0.13648 0.00089 0.000001000.00000 162 D85 0.22588 0.00340 0.000001000.00000 163 D86 0.10039 -0.05732 0.000001000.00000 164 D87 0.00256 -0.00830 0.000001000.00000 165 D88 0.01848 0.02017 0.000001000.00000 166 D89 0.02428 0.03279 0.000001000.00000 167 D90 0.00385 -0.00484 0.000001000.00000 168 D91 -0.01169 0.01549 0.000001000.00000 169 D92 -0.01807 0.01124 0.000001000.00000 RFO step: Lambda0=9.542628316D-06 Lambda=-6.66675065D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.03482657 RMS(Int)= 0.00580268 Iteration 2 RMS(Cart)= 0.00546303 RMS(Int)= 0.00019027 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00019005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13575 -0.00025 0.00000 -0.04492 -0.04476 4.09099 R2 2.66120 0.00195 0.00000 0.01353 0.01342 2.67461 R3 2.06305 0.00068 0.00000 0.00357 0.00357 2.06662 R4 2.80403 0.00359 0.00000 0.02442 0.02433 2.82836 R5 2.62747 0.00081 0.00000 0.00702 0.00707 2.63454 R6 2.08550 -0.00048 0.00000 -0.00164 -0.00164 2.08386 R7 2.81817 -0.00133 0.00000 -0.00527 -0.00516 2.81301 R8 4.09999 0.00011 0.00000 -0.02410 -0.02420 4.07579 R9 2.63496 -0.00096 0.00000 -0.00787 -0.00780 2.62715 R10 2.08450 -0.00062 0.00000 -0.00324 -0.00324 2.08127 R11 2.81853 -0.00214 0.00000 -0.01797 -0.01782 2.80071 R12 2.06508 0.00037 0.00000 0.00066 0.00066 2.06574 R13 2.80923 0.00323 0.00000 0.01411 0.01398 2.82321 R14 2.07856 0.00012 0.00000 0.00033 0.00033 2.07889 R15 2.63750 0.00208 0.00000 0.00718 0.00731 2.64480 R16 2.07547 0.00060 0.00000 0.00257 0.00257 2.07804 R17 2.12918 -0.00088 0.00000 -0.00161 -0.00161 2.12757 R18 2.12520 -0.00100 0.00000 -0.00438 -0.00423 2.12097 R19 2.89334 -0.00438 0.00000 -0.00951 -0.00950 2.88384 R20 7.94766 -0.00138 0.00000 -0.28027 -0.28040 7.66726 R21 2.12551 0.00029 0.00000 0.00018 0.00018 2.12569 R22 2.11627 0.00247 0.00000 0.00612 0.00612 2.12239 R23 2.66374 0.00028 0.00000 0.00088 0.00097 2.66471 R24 2.31628 -0.00994 0.00000 -0.02896 -0.02904 2.28725 R25 2.65795 0.00325 0.00000 0.01283 0.01278 2.67073 R26 2.30590 0.00114 0.00000 0.00260 0.00260 2.30850 A1 1.86418 -0.00066 0.00000 0.01209 0.01156 1.87574 A2 1.55333 0.00026 0.00000 0.01258 0.01279 1.56611 A3 1.76348 0.00021 0.00000 -0.00146 -0.00092 1.76255 A4 2.20320 0.00030 0.00000 -0.00715 -0.00727 2.19593 A5 1.86832 -0.00001 0.00000 -0.00713 -0.00721 1.86111 A6 2.09553 -0.00021 0.00000 0.00220 0.00201 2.09753 A7 1.61273 0.00062 0.00000 0.01756 0.01730 1.63003 A8 1.71197 -0.00030 0.00000 0.00296 0.00304 1.71501 A9 1.73177 -0.00074 0.00000 -0.00047 -0.00022 1.73155 A10 2.09425 0.00019 0.00000 0.00464 0.00456 2.09881 A11 2.10712 -0.00153 0.00000 -0.01629 -0.01644 2.09067 A12 2.01527 0.00147 0.00000 0.00367 0.00366 2.01893 A13 1.61907 -0.00012 0.00000 -0.00074 -0.00109 1.61798 A14 1.68561 0.00055 0.00000 0.01265 0.01276 1.69837 A15 1.74901 0.00002 0.00000 0.00030 0.00068 1.74968 A16 2.10010 0.00019 0.00000 0.00296 0.00303 2.10313 A17 2.08798 -0.00002 0.00000 -0.00059 -0.00065 2.08734 A18 2.02935 -0.00034 0.00000 -0.00689 -0.00703 2.02233 A19 1.88307 0.00029 0.00000 -0.00981 -0.01014 1.87294 A20 2.19299 0.00029 0.00000 0.00108 0.00090 2.19388 A21 1.86722 -0.00066 0.00000 0.00101 0.00083 1.86805 A22 1.58217 -0.00059 0.00000 -0.00377 -0.00359 1.57859 A23 1.74688 0.00004 0.00000 -0.01342 -0.01325 1.73362 A24 2.08825 0.00057 0.00000 0.01275 0.01272 2.10097 A25 2.10999 -0.00011 0.00000 -0.00267 -0.00263 2.10736 A26 2.06754 -0.00127 0.00000 -0.00594 -0.00605 2.06149 A27 2.09206 0.00139 0.00000 0.00922 0.00928 2.10134 A28 2.05538 0.00060 0.00000 0.00382 0.00363 2.05901 A29 2.11535 -0.00072 0.00000 -0.00994 -0.00999 2.10536 A30 2.10266 0.00014 0.00000 0.00243 0.00233 2.10499 A31 1.87033 0.00004 0.00000 -0.00026 -0.00058 1.86976 A32 1.93137 -0.00060 0.00000 -0.01395 -0.01356 1.91781 A33 1.98510 -0.00038 0.00000 0.00600 0.00573 1.99083 A34 1.86936 -0.00068 0.00000 -0.00736 -0.00758 1.86178 A35 1.89893 0.00036 0.00000 0.00772 0.00809 1.90702 A36 1.90476 0.00121 0.00000 0.00723 0.00711 1.91186 A37 1.57554 -0.00050 0.00000 0.04232 0.04252 1.61807 A38 1.96715 0.00276 0.00000 0.00301 0.00251 1.96966 A39 1.90810 0.00011 0.00000 0.01008 0.01017 1.91828 A40 1.89573 -0.00105 0.00000 -0.00652 -0.00637 1.88936 A41 1.92301 -0.00142 0.00000 0.00235 0.00235 1.92536 A42 1.92820 -0.00181 0.00000 -0.00934 -0.00914 1.91906 A43 1.83690 0.00132 0.00000 0.00027 0.00023 1.83713 A44 1.90174 0.00071 0.00000 0.00701 0.00683 1.90857 A45 2.35383 0.00015 0.00000 0.00072 0.00092 2.35474 A46 2.02737 -0.00085 0.00000 -0.00741 -0.00753 2.01984 A47 1.90142 0.00046 0.00000 0.00403 0.00360 1.90501 A48 2.35260 0.00007 0.00000 -0.00007 0.00010 2.35271 A49 2.02896 -0.00053 0.00000 -0.00370 -0.00352 2.02544 A50 1.88405 -0.00046 0.00000 -0.00209 -0.00238 1.88167 A51 0.72264 -0.00026 0.00000 0.00311 0.00300 0.72565 D1 -1.03798 -0.00034 0.00000 0.04303 0.04302 -0.99497 D2 3.13770 -0.00061 0.00000 0.03456 0.03449 -3.11099 D3 1.08545 -0.00189 0.00000 0.03008 0.02994 1.11539 D4 1.19176 -0.00006 0.00000 0.04260 0.04270 1.23447 D5 -0.91573 -0.00033 0.00000 0.03414 0.03418 -0.88155 D6 -2.96799 -0.00160 0.00000 0.02966 0.02963 -2.93836 D7 -2.98881 -0.00020 0.00000 0.04744 0.04747 -2.94134 D8 1.18687 -0.00047 0.00000 0.03897 0.03895 1.22582 D9 -0.86538 -0.00174 0.00000 0.03449 0.03440 -0.83098 D10 0.00193 -0.00011 0.00000 -0.04577 -0.04588 -0.04395 D11 1.82154 -0.00050 0.00000 -0.05830 -0.05849 1.76305 D12 -1.86422 0.00001 0.00000 -0.02693 -0.02711 -1.89133 D13 -1.76897 -0.00006 0.00000 -0.06890 -0.06873 -1.83770 D14 0.05065 -0.00045 0.00000 -0.08144 -0.08134 -0.03069 D15 2.64808 0.00005 0.00000 -0.05006 -0.04996 2.59812 D16 1.87937 -0.00015 0.00000 -0.04532 -0.04514 1.83422 D17 -2.58420 -0.00054 0.00000 -0.05785 -0.05776 -2.64196 D18 0.01323 -0.00003 0.00000 -0.02648 -0.02638 -0.01315 D19 1.97192 -0.00091 0.00000 0.01044 0.01001 1.98193 D20 -1.14415 -0.00134 0.00000 -0.00640 -0.00694 -1.15109 D21 0.02426 -0.00027 0.00000 0.00014 0.00010 0.02436 D22 -3.09182 -0.00070 0.00000 -0.01671 -0.01684 -3.10866 D23 -2.64796 -0.00052 0.00000 0.02499 0.02509 -2.62287 D24 0.51915 -0.00095 0.00000 0.00814 0.00815 0.52730 D25 -1.76280 -0.00014 0.00000 -0.01919 -0.01925 -1.78206 D26 1.20206 0.00005 0.00000 -0.01427 -0.01441 1.18766 D27 -0.00409 -0.00009 0.00000 -0.00458 -0.00454 -0.00863 D28 2.96078 0.00010 0.00000 0.00035 0.00031 2.96109 D29 2.73641 0.00061 0.00000 -0.02668 -0.02656 2.70985 D30 -0.58190 0.00080 0.00000 -0.02176 -0.02171 -0.60362 D31 -1.18435 -0.00042 0.00000 0.03032 0.03064 -1.15371 D32 0.96053 -0.00026 0.00000 0.04272 0.04292 1.00345 D33 2.95621 0.00080 0.00000 0.04487 0.04510 3.00131 D34 0.53289 -0.00053 0.00000 0.04683 0.04682 0.57972 D35 2.67778 -0.00037 0.00000 0.05923 0.05910 2.73688 D36 -1.60973 0.00068 0.00000 0.06137 0.06129 -1.54844 D37 -2.99260 -0.00010 0.00000 0.02615 0.02624 -2.96635 D38 -0.84771 0.00006 0.00000 0.03855 0.03852 -0.80919 D39 1.14797 0.00112 0.00000 0.04069 0.04070 1.18867 D40 1.03721 0.00028 0.00000 0.03875 0.03857 1.07577 D41 -1.19743 0.00013 0.00000 0.04178 0.04170 -1.15574 D42 2.98616 -0.00034 0.00000 0.03112 0.03094 3.01710 D43 -3.13482 0.00052 0.00000 0.04322 0.04311 -3.09172 D44 0.91372 0.00037 0.00000 0.04625 0.04624 0.95996 D45 -1.18587 -0.00010 0.00000 0.03559 0.03548 -1.15039 D46 -1.07073 0.00032 0.00000 0.03949 0.03938 -1.03135 D47 2.97781 0.00017 0.00000 0.04251 0.04251 3.02032 D48 0.87822 -0.00030 0.00000 0.03185 0.03175 0.90997 D49 -1.19751 -0.00024 0.00000 -0.00227 -0.00236 -1.19988 D50 1.79481 -0.00009 0.00000 -0.02993 -0.02993 1.76487 D51 -2.93016 -0.00084 0.00000 -0.01703 -0.01707 -2.94723 D52 0.06216 -0.00069 0.00000 -0.04469 -0.04464 0.01752 D53 0.60707 -0.00029 0.00000 -0.00247 -0.00234 0.60473 D54 -2.68380 -0.00014 0.00000 -0.03013 -0.02991 -2.71371 D55 -3.05631 -0.00019 0.00000 0.03855 0.03833 -3.01798 D56 -1.02384 -0.00130 0.00000 0.02218 0.02192 -1.00192 D57 1.12753 -0.00044 0.00000 0.02537 0.02500 1.15253 D58 1.49652 -0.00006 0.00000 0.03940 0.03939 1.53591 D59 -2.75418 -0.00117 0.00000 0.02303 0.02297 -2.73121 D60 -0.60282 -0.00031 0.00000 0.02622 0.02605 -0.57676 D61 -1.26500 0.00036 0.00000 0.05127 0.05131 -1.21369 D62 0.76748 -0.00075 0.00000 0.03491 0.03489 0.80237 D63 2.91885 0.00011 0.00000 0.03810 0.03797 2.95682 D64 -0.04666 0.00035 0.00000 0.04469 0.04468 -0.00198 D65 3.07151 0.00054 0.00000 0.05964 0.05955 3.13105 D66 -2.00793 0.00022 0.00000 0.06050 0.06076 -1.94717 D67 1.11024 0.00042 0.00000 0.07546 0.07562 1.18586 D68 2.58964 0.00074 0.00000 0.06979 0.06994 2.65958 D69 -0.57538 0.00094 0.00000 0.08474 0.08480 -0.49057 D70 -0.00567 0.00057 0.00000 0.00148 0.00152 -0.00415 D71 -2.99912 0.00049 0.00000 0.03004 0.03019 -2.96894 D72 2.96106 0.00060 0.00000 0.00513 0.00512 2.96618 D73 -0.03239 0.00053 0.00000 0.03369 0.03378 0.00139 D74 1.65926 0.00021 0.00000 0.02174 0.02228 1.68154 D75 -2.59084 -0.00045 0.00000 0.00978 0.01031 -2.58053 D76 -0.53789 0.00024 0.00000 0.01867 0.01943 -0.51847 D77 0.04323 0.00046 0.00000 -0.04615 -0.04636 -0.00313 D78 -2.09330 -0.00058 0.00000 -0.06298 -0.06307 -2.15637 D79 2.16757 -0.00028 0.00000 -0.05921 -0.05936 2.10821 D80 -2.03992 0.00039 0.00000 -0.05502 -0.05505 -2.09497 D81 2.10673 -0.00065 0.00000 -0.07185 -0.07176 2.03497 D82 0.08442 -0.00035 0.00000 -0.06807 -0.06805 0.01637 D83 2.20905 0.00034 0.00000 -0.05453 -0.05452 2.15453 D84 0.07252 -0.00071 0.00000 -0.07137 -0.07123 0.00129 D85 -1.94979 -0.00041 0.00000 -0.06759 -0.06752 -2.01731 D86 -1.41643 -0.00026 0.00000 0.00516 0.00502 -1.41141 D87 -0.05356 0.00050 0.00000 0.02806 0.02798 -0.02558 D88 3.06788 0.00085 0.00000 0.04145 0.04139 3.10927 D89 1.94883 0.00026 0.00000 0.03649 0.03621 1.98504 D90 -1.16588 -0.00021 0.00000 0.01858 0.01830 -1.14758 D91 0.06180 -0.00051 0.00000 -0.04461 -0.04452 0.01727 D92 -3.06127 -0.00067 0.00000 -0.05647 -0.05630 -3.11756 Item Value Threshold Converged? Maximum Force 0.009944 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.170258 0.001800 NO RMS Displacement 0.037092 0.001200 NO Predicted change in Energy=-2.165459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295964 -0.671410 0.717135 2 6 0 0.639999 0.119862 2.501642 3 6 0 1.235294 1.789825 0.453832 4 6 0 0.055761 0.177572 -0.359303 5 1 0 0.141137 -1.651312 0.928594 6 1 0 0.829768 -0.024319 -1.104361 7 6 0 1.921497 0.060705 1.955856 8 1 0 2.613603 -0.748534 2.232166 9 6 0 2.229031 0.925760 0.899497 10 1 0 3.163785 0.807015 0.332599 11 1 0 1.364616 2.354948 -0.482598 12 1 0 0.302938 -0.652324 3.213077 13 6 0 0.270650 2.358768 1.424552 14 1 0 0.727377 3.304393 1.830461 15 1 0 -0.672344 2.658295 0.894685 16 6 0 -0.069308 1.426021 2.583550 17 1 0 -1.180068 1.256131 2.635227 18 1 0 0.201021 1.912539 3.559060 19 6 0 -1.739923 -0.411864 1.013351 20 6 0 -1.172548 0.941100 -0.733805 21 8 0 -2.237614 0.547574 0.107714 22 8 0 -2.532307 -0.824164 1.830115 23 8 0 -1.434409 1.795663 -1.566552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164856 0.000000 3 C 2.910628 2.708630 0.000000 4 C 1.415345 2.920560 2.156814 0.000000 5 H 1.093609 2.420827 3.641977 2.238478 0.000000 6 H 2.236929 3.613871 2.425600 1.093142 2.693367 7 C 2.643399 1.394138 2.390984 2.975667 2.675061 8 H 3.281288 2.172980 3.391972 3.757119 2.937244 9 C 2.993294 2.396114 1.390230 2.620585 3.316843 10 H 3.781993 3.398002 2.167877 3.245727 3.941444 11 H 3.654549 3.798206 1.101358 2.543475 4.420235 12 H 2.566861 1.102733 3.800896 3.675830 2.498604 13 C 3.162826 2.511820 1.482069 2.825939 4.042708 14 H 4.253672 3.255665 2.108791 3.875970 5.071100 15 H 3.355610 3.278444 2.141885 2.873431 4.385842 16 C 2.816752 1.488582 2.523893 3.199164 3.500449 17 H 2.859393 2.149789 3.298072 3.414348 3.620967 18 H 3.873025 2.127093 3.275243 4.287748 4.429896 19 C 1.496704 2.856881 3.743315 2.335828 2.254285 20 C 2.339619 3.798405 2.815763 1.493978 3.348125 21 O 2.372197 3.767557 3.704602 2.369509 3.341765 22 O 2.502656 3.377227 4.787683 3.534844 2.940105 23 O 3.549329 4.864328 3.348030 2.509238 4.537592 6 7 8 9 10 6 H 0.000000 7 C 3.250236 0.000000 8 H 3.852139 1.100102 0.000000 9 C 2.622219 1.399569 2.174204 0.000000 10 H 2.864194 2.176056 2.516106 1.099653 0.000000 11 H 2.516657 3.394072 4.308308 2.167943 2.509512 12 H 4.394566 2.169965 2.512094 3.398946 4.314078 13 C 3.519533 2.879006 3.974544 2.482831 3.459845 14 H 4.438917 3.458780 4.488366 2.963031 3.796915 15 H 3.667280 3.821200 4.918616 3.379301 4.296401 16 C 4.063559 2.494272 3.471336 2.892863 3.987836 17 H 4.434356 3.392682 4.309650 3.839773 4.936887 18 H 5.088638 2.993258 3.829166 3.487095 4.517765 19 C 3.352343 3.810201 4.533436 4.189844 5.098572 20 C 2.253578 4.193148 5.097725 3.773414 4.467548 21 O 3.347390 4.577212 5.452293 4.552017 5.412300 22 O 4.533702 4.542596 5.162147 5.157385 6.111363 23 O 2.941505 5.165225 6.106522 4.500992 5.072238 11 12 13 14 15 11 H 0.000000 12 H 4.881481 0.000000 13 C 2.198635 3.502362 0.000000 14 H 2.580263 4.212764 1.125863 0.000000 15 H 2.477525 4.157682 1.122369 1.803423 0.000000 16 C 3.510029 2.203268 1.526062 2.174886 2.175871 17 H 4.171767 2.485039 2.187721 2.912279 2.292015 18 H 4.229028 2.590100 2.181764 2.280868 2.901347 19 C 4.419420 3.011627 3.447882 4.534953 3.252643 20 C 2.915351 4.504880 2.958227 3.971187 2.418872 21 O 4.073221 4.187772 3.362421 4.399895 2.743089 22 O 5.535467 3.159229 4.260529 5.260277 4.057341 23 O 3.053244 5.644101 3.488699 4.299916 2.717088 16 17 18 19 20 16 C 0.000000 17 H 1.124865 0.000000 18 H 1.123120 1.786546 0.000000 19 C 2.938418 2.392933 3.956103 0.000000 20 C 3.529466 3.383737 4.610757 2.281443 0.000000 21 O 3.406315 2.829979 4.440930 1.410105 1.413288 22 O 3.420141 2.608522 4.236730 1.210358 3.396879 23 O 4.384460 4.243906 5.381468 3.409167 1.221604 21 22 23 21 O 0.000000 22 O 2.221525 0.000000 23 O 2.237417 4.427892 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270280 0.693719 -1.107685 2 6 0 -1.424109 1.335114 0.077331 3 6 0 -1.319978 -1.369109 0.191383 4 6 0 0.293992 -0.721233 -1.084236 5 1 0 -0.081207 1.314253 -1.936765 6 1 0 -0.061428 -1.378487 -1.882141 7 6 0 -2.337761 0.608897 -0.685210 8 1 0 -2.968040 1.109621 -1.435043 9 6 0 -2.284929 -0.788319 -0.623658 10 1 0 -2.870491 -1.402112 -1.323381 11 1 0 -1.117767 -2.450278 0.135029 12 1 0 -1.317911 2.422787 -0.070020 13 6 0 -0.936738 -0.704767 1.459573 14 1 0 -1.642464 -1.075534 2.254588 15 1 0 0.092760 -1.030860 1.765368 16 6 0 -0.994586 0.819255 1.405967 17 1 0 0.003545 1.257929 1.682772 18 1 0 -1.711302 1.203101 2.180808 19 6 0 1.408048 1.155523 -0.251915 20 6 0 1.452996 -1.125395 -0.232571 21 8 0 2.108098 0.034473 0.239585 22 8 0 1.831194 2.234129 0.098122 23 8 0 1.924584 -2.192669 0.129157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244981 0.8792186 0.6738849 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5417638493 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.016130 -0.002639 -0.019370 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497054249759E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.003744359 0.004257101 -0.001251651 2 6 -0.001834909 -0.001171961 0.000547592 3 6 -0.001511701 -0.000407603 -0.005152358 4 6 -0.004765423 0.000915787 0.002161355 5 1 -0.000361115 0.000981789 0.000053350 6 1 -0.000736535 0.000048814 -0.000008031 7 6 0.003215690 0.001796947 -0.004060524 8 1 -0.000147497 0.000578250 -0.000077947 9 6 0.004196636 -0.007626899 0.004804214 10 1 0.000298327 -0.000236151 0.000680796 11 1 0.000319629 0.000824184 -0.000940435 12 1 -0.000170874 -0.000246119 -0.000533865 13 6 -0.005229595 0.002129492 0.006196114 14 1 -0.000505672 0.000291854 0.000655392 15 1 -0.001293068 0.001213886 -0.000162075 16 6 -0.000978233 0.000624486 -0.003417997 17 1 -0.000053100 0.000627544 -0.000856049 18 1 0.002237535 0.000913986 0.000402589 19 6 0.017682419 0.005893012 -0.015175423 20 6 0.000068195 -0.001563200 0.001774136 21 8 0.006759498 0.001942082 -0.002805012 22 8 -0.014174739 -0.009110736 0.015320543 23 8 0.000728891 -0.002676545 0.001845286 ------------------------------------------------------------------- Cartesian Forces: Max 0.017682419 RMS 0.004653632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020542203 RMS 0.002161507 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06854 -0.00112 0.00552 0.01113 0.01380 Eigenvalues --- 0.01732 0.01924 0.02256 0.02338 0.02576 Eigenvalues --- 0.02794 0.03183 0.03352 0.03547 0.03889 Eigenvalues --- 0.04645 0.04873 0.05332 0.05514 0.06132 Eigenvalues --- 0.06784 0.07011 0.07191 0.07439 0.07986 Eigenvalues --- 0.08157 0.08957 0.10271 0.10597 0.11193 Eigenvalues --- 0.11389 0.12255 0.13453 0.15568 0.15719 Eigenvalues --- 0.16031 0.16639 0.20530 0.21786 0.24993 Eigenvalues --- 0.26870 0.27591 0.31087 0.31862 0.33519 Eigenvalues --- 0.34183 0.34239 0.34304 0.34360 0.34504 Eigenvalues --- 0.34777 0.35284 0.35816 0.35858 0.38808 Eigenvalues --- 0.39002 0.40187 0.48381 0.54702 0.69836 Eigenvalues --- 0.78839 0.88295 1.097651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D36 1 0.51640 0.50476 -0.18043 0.16313 -0.15875 D17 D30 D23 D69 D68 1 -0.15468 0.15086 -0.14817 0.14088 0.13835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15604 0.51640 -0.00353 -0.06854 2 R2 -0.01521 -0.13582 -0.00141 -0.00112 3 R3 0.00842 -0.00434 0.00002 0.00552 4 R4 -0.00971 0.03653 -0.00051 0.01113 5 R5 0.04997 -0.09790 -0.00018 0.01380 6 R6 0.00658 -0.00435 -0.00052 0.01732 7 R7 -0.00321 -0.01052 0.00050 0.01924 8 R8 -0.13639 0.50476 -0.00003 0.02256 9 R9 0.03162 -0.09833 0.00051 0.02338 10 R10 0.00676 -0.00238 0.00023 0.02576 11 R11 0.02472 -0.02698 0.00009 0.02794 12 R12 0.00848 -0.00764 0.00002 0.03183 13 R13 -0.00045 0.01924 -0.00016 0.03352 14 R14 0.00125 0.00067 0.00038 0.03547 15 R15 -0.02557 0.10966 0.00005 0.03889 16 R16 0.00131 0.00557 -0.00027 0.04645 17 R17 0.00377 -0.00180 -0.00032 0.04873 18 R18 0.01033 0.00853 0.00024 0.05332 19 R19 -0.01297 0.01055 0.00006 0.05514 20 R20 0.39922 0.06570 0.00014 0.06132 21 R21 0.00390 0.00507 -0.00018 0.06784 22 R22 0.00446 -0.00951 0.00046 0.07011 23 R23 -0.00916 -0.00067 -0.00043 0.07191 24 R24 -0.01045 -0.01994 -0.00001 0.07439 25 R25 -0.01220 -0.00011 -0.00032 0.07986 26 R26 -0.00385 -0.00457 -0.00042 0.08157 27 A1 -0.04591 0.00692 -0.00100 0.08957 28 A2 0.06139 -0.08796 -0.00012 0.10271 29 A3 0.04808 -0.05678 0.00056 0.10597 30 A4 -0.01011 0.04565 0.00081 0.11193 31 A5 0.01814 0.01217 -0.00067 0.11389 32 A6 -0.04493 0.01729 0.00064 0.12255 33 A7 0.03050 -0.08941 -0.00021 0.13453 34 A8 -0.00604 -0.02593 -0.00048 0.15568 35 A9 -0.00174 -0.02956 -0.00010 0.15719 36 A10 0.02504 0.00393 -0.00064 0.16031 37 A11 -0.07062 0.04206 -0.00015 0.16639 38 A12 0.03547 0.01380 -0.00008 0.20530 39 A13 0.00018 -0.05837 0.00173 0.21786 40 A14 0.06992 -0.04153 0.00027 0.24993 41 A15 0.01671 -0.03023 0.00132 0.26870 42 A16 -0.00809 0.02893 -0.00400 0.27591 43 A17 -0.02085 0.02714 0.00674 0.31087 44 A18 -0.00530 -0.00375 -0.00659 0.31862 45 A19 0.08521 -0.02830 0.00008 0.33519 46 A20 -0.01925 0.04053 0.00202 0.34183 47 A21 -0.01378 0.01576 0.00006 0.34239 48 A22 0.00534 -0.07339 -0.00058 0.34304 49 A23 0.01630 -0.06018 0.00100 0.34360 50 A24 -0.02210 0.02843 0.00075 0.34504 51 A25 -0.02638 0.01116 0.00083 0.34777 52 A26 0.01990 0.01465 -0.00054 0.35284 53 A27 0.01171 -0.02285 0.00010 0.35816 54 A28 -0.00343 0.01513 -0.00145 0.35858 55 A29 -0.00499 0.01815 0.00096 0.38808 56 A30 0.01015 -0.03347 0.00208 0.39002 57 A31 0.01072 -0.00900 0.00094 0.40187 58 A32 0.02046 -0.00688 0.01258 0.48381 59 A33 -0.05432 0.03069 -0.00061 0.54702 60 A34 -0.01424 -0.00796 0.00487 0.69836 61 A35 0.02084 -0.02665 0.02014 0.78839 62 A36 0.01855 0.01640 -0.00273 0.88295 63 A37 -0.05229 0.02196 -0.00702 1.09765 64 A38 0.07544 0.00480 0.000001000.00000 65 A39 0.06211 -0.00459 0.000001000.00000 66 A40 0.05050 -0.02330 0.000001000.00000 67 A41 0.05899 -0.00025 0.000001000.00000 68 A42 0.07735 0.04421 0.000001000.00000 69 A43 -0.35370 -0.02292 0.000001000.00000 70 A44 -0.01415 -0.00279 0.000001000.00000 71 A45 0.02565 0.01365 0.000001000.00000 72 A46 -0.01138 -0.01065 0.000001000.00000 73 A47 0.00248 0.00260 0.000001000.00000 74 A48 0.00567 -0.00251 0.000001000.00000 75 A49 -0.00811 -0.00007 0.000001000.00000 76 A50 0.00721 -0.02796 0.000001000.00000 77 A51 -0.01255 0.01213 0.000001000.00000 78 D1 0.03181 -0.01735 0.000001000.00000 79 D2 0.00088 0.00111 0.000001000.00000 80 D3 -0.03413 0.00085 0.000001000.00000 81 D4 0.03424 -0.00132 0.000001000.00000 82 D5 0.00331 0.01714 0.000001000.00000 83 D6 -0.03170 0.01688 0.000001000.00000 84 D7 0.00719 -0.00948 0.000001000.00000 85 D8 -0.02374 0.00899 0.000001000.00000 86 D9 -0.05875 0.00872 0.000001000.00000 87 D10 -0.00998 0.00167 0.000001000.00000 88 D11 0.05698 -0.09873 0.000001000.00000 89 D12 -0.05731 0.07434 0.000001000.00000 90 D13 -0.04920 0.09046 0.000001000.00000 91 D14 0.01776 -0.00994 0.000001000.00000 92 D15 -0.09653 0.16313 0.000001000.00000 93 D16 0.03294 -0.05428 0.000001000.00000 94 D17 0.09990 -0.15468 0.000001000.00000 95 D18 -0.01440 0.01839 0.000001000.00000 96 D19 -0.01570 -0.01397 0.000001000.00000 97 D20 -0.03430 -0.04623 0.000001000.00000 98 D21 0.00924 -0.00278 0.000001000.00000 99 D22 -0.00935 -0.03504 0.000001000.00000 100 D23 0.07460 -0.14817 0.000001000.00000 101 D24 0.05600 -0.18043 0.000001000.00000 102 D25 -0.03133 0.05352 0.000001000.00000 103 D26 0.00420 0.07066 0.000001000.00000 104 D27 -0.01535 -0.03048 0.000001000.00000 105 D28 0.02017 -0.01334 0.000001000.00000 106 D29 -0.03424 0.13373 0.000001000.00000 107 D30 0.00128 0.15086 0.000001000.00000 108 D31 -0.03544 -0.00339 0.000001000.00000 109 D32 0.14151 -0.00370 0.000001000.00000 110 D33 -0.21793 -0.04610 0.000001000.00000 111 D34 -0.01871 -0.11604 0.000001000.00000 112 D35 0.15823 -0.11635 0.000001000.00000 113 D36 -0.20121 -0.15875 0.000001000.00000 114 D37 -0.03772 0.03820 0.000001000.00000 115 D38 0.13923 0.03789 0.000001000.00000 116 D39 -0.22021 -0.00451 0.000001000.00000 117 D40 -0.00536 0.01385 0.000001000.00000 118 D41 -0.00824 0.00674 0.000001000.00000 119 D42 0.01147 -0.00137 0.000001000.00000 120 D43 -0.00425 0.02732 0.000001000.00000 121 D44 -0.00714 0.02021 0.000001000.00000 122 D45 0.01258 0.01210 0.000001000.00000 123 D46 0.01335 0.00474 0.000001000.00000 124 D47 0.01046 -0.00237 0.000001000.00000 125 D48 0.03018 -0.01048 0.000001000.00000 126 D49 0.07325 -0.03415 0.000001000.00000 127 D50 0.08524 -0.03881 0.000001000.00000 128 D51 -0.00747 0.04546 0.000001000.00000 129 D52 0.00452 0.04079 0.000001000.00000 130 D53 0.08898 -0.09910 0.000001000.00000 131 D54 0.10097 -0.10377 0.000001000.00000 132 D55 -0.09826 0.02018 0.000001000.00000 133 D56 -0.09869 0.00231 0.000001000.00000 134 D57 -0.09801 0.04090 0.000001000.00000 135 D58 -0.10285 0.10001 0.000001000.00000 136 D59 -0.10328 0.08214 0.000001000.00000 137 D60 -0.10260 0.12073 0.000001000.00000 138 D61 -0.01030 -0.04514 0.000001000.00000 139 D62 -0.01073 -0.06301 0.000001000.00000 140 D63 -0.01005 -0.02442 0.000001000.00000 141 D64 0.01504 -0.02818 0.000001000.00000 142 D65 0.02137 -0.02565 0.000001000.00000 143 D66 -0.07994 0.02160 0.000001000.00000 144 D67 -0.07360 0.02413 0.000001000.00000 145 D68 -0.09112 0.13835 0.000001000.00000 146 D69 -0.08479 0.14088 0.000001000.00000 147 D70 -0.01216 -0.04255 0.000001000.00000 148 D71 -0.02255 -0.04334 0.000001000.00000 149 D72 0.01933 -0.02202 0.000001000.00000 150 D73 0.00895 -0.02281 0.000001000.00000 151 D74 -0.04414 0.03157 0.000001000.00000 152 D75 -0.02891 0.01312 0.000001000.00000 153 D76 -0.00238 -0.01428 0.000001000.00000 154 D77 0.05371 -0.01295 0.000001000.00000 155 D78 -0.12575 -0.01025 0.000001000.00000 156 D79 0.22419 -0.00814 0.000001000.00000 157 D80 0.06091 -0.00261 0.000001000.00000 158 D81 -0.11855 0.00009 0.000001000.00000 159 D82 0.23139 0.00220 0.000001000.00000 160 D83 0.05561 0.01287 0.000001000.00000 161 D84 -0.12385 0.01558 0.000001000.00000 162 D85 0.22609 0.01768 0.000001000.00000 163 D86 0.10287 -0.05849 0.000001000.00000 164 D87 0.00033 -0.01415 0.000001000.00000 165 D88 0.01516 0.01134 0.000001000.00000 166 D89 0.02291 0.02381 0.000001000.00000 167 D90 0.00343 -0.01001 0.000001000.00000 168 D91 -0.00910 0.02612 0.000001000.00000 169 D92 -0.01416 0.02414 0.000001000.00000 RFO step: Lambda0=1.811297371D-04 Lambda=-2.69145030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.03823403 RMS(Int)= 0.00601447 Iteration 2 RMS(Cart)= 0.00565000 RMS(Int)= 0.00025332 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00025313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09099 -0.00149 0.00000 0.00356 0.00377 4.09476 R2 2.67461 -0.00372 0.00000 -0.01319 -0.01307 2.66154 R3 2.06662 -0.00101 0.00000 -0.00170 -0.00170 2.06492 R4 2.82836 -0.00636 0.00000 -0.01937 -0.01952 2.80884 R5 2.63454 0.00240 0.00000 -0.00005 -0.00002 2.63451 R6 2.08386 -0.00012 0.00000 -0.00112 -0.00112 2.08275 R7 2.81301 0.00117 0.00000 0.00119 0.00161 2.81463 R8 4.07579 -0.00165 0.00000 0.02955 0.02955 4.10534 R9 2.62715 0.00714 0.00000 0.01041 0.01039 2.63754 R10 2.08127 0.00126 0.00000 0.00313 0.00313 2.08440 R11 2.80071 0.00734 0.00000 0.01866 0.01861 2.81932 R12 2.06574 -0.00053 0.00000 -0.00201 -0.00201 2.06373 R13 2.82321 -0.00614 0.00000 -0.01753 -0.01757 2.80564 R14 2.07889 -0.00054 0.00000 -0.00204 -0.00204 2.07685 R15 2.64480 -0.00495 0.00000 -0.00587 -0.00585 2.63895 R16 2.07804 -0.00007 0.00000 0.00142 0.00142 2.07946 R17 2.12757 0.00028 0.00000 0.00082 0.00082 2.12839 R18 2.12097 0.00115 0.00000 0.00373 0.00391 2.12488 R19 2.88384 -0.00448 0.00000 -0.00623 -0.00611 2.87773 R20 7.66726 0.00257 0.00000 -0.28336 -0.28369 7.38357 R21 2.12569 -0.00008 0.00000 -0.00050 -0.00050 2.12518 R22 2.12239 0.00128 0.00000 0.00209 0.00209 2.12448 R23 2.66471 -0.00068 0.00000 -0.00095 -0.00094 2.66377 R24 2.28725 0.02054 0.00000 0.02525 0.02529 2.31254 R25 2.67073 -0.00606 0.00000 -0.01120 -0.01126 2.65947 R26 2.30850 -0.00329 0.00000 -0.00426 -0.00426 2.30424 A1 1.87574 0.00108 0.00000 0.01183 0.01119 1.88693 A2 1.56611 -0.00051 0.00000 -0.01115 -0.01083 1.55528 A3 1.76255 -0.00074 0.00000 -0.00256 -0.00224 1.76031 A4 2.19593 -0.00012 0.00000 0.00224 0.00231 2.19824 A5 1.86111 0.00007 0.00000 0.00306 0.00314 1.86425 A6 2.09753 0.00013 0.00000 -0.00419 -0.00438 2.09315 A7 1.63003 0.00008 0.00000 0.00675 0.00644 1.63647 A8 1.71501 0.00039 0.00000 -0.00236 -0.00222 1.71278 A9 1.73155 -0.00061 0.00000 0.00258 0.00282 1.73437 A10 2.09881 -0.00049 0.00000 -0.00057 -0.00051 2.09831 A11 2.09067 0.00087 0.00000 -0.00414 -0.00440 2.08627 A12 2.01893 -0.00032 0.00000 0.00177 0.00191 2.02085 A13 1.61798 0.00010 0.00000 -0.00864 -0.00885 1.60914 A14 1.69837 0.00000 0.00000 0.00785 0.00797 1.70634 A15 1.74968 -0.00029 0.00000 -0.01285 -0.01265 1.73703 A16 2.10313 0.00004 0.00000 0.00225 0.00231 2.10545 A17 2.08734 -0.00025 0.00000 0.00964 0.00937 2.09671 A18 2.02233 0.00029 0.00000 -0.00631 -0.00624 2.01608 A19 1.87294 -0.00029 0.00000 -0.01228 -0.01266 1.86028 A20 2.19388 -0.00018 0.00000 0.00598 0.00603 2.19991 A21 1.86805 0.00093 0.00000 0.00340 0.00303 1.87108 A22 1.57859 0.00075 0.00000 0.00202 0.00205 1.58064 A23 1.73362 -0.00084 0.00000 -0.01927 -0.01887 1.71476 A24 2.10097 -0.00066 0.00000 0.00504 0.00492 2.10589 A25 2.10736 0.00005 0.00000 0.00169 0.00173 2.10909 A26 2.06149 0.00037 0.00000 -0.00007 -0.00023 2.06126 A27 2.10134 -0.00041 0.00000 -0.00002 0.00006 2.10140 A28 2.05901 -0.00082 0.00000 0.00092 0.00071 2.05971 A29 2.10536 0.00109 0.00000 0.00460 0.00469 2.11005 A30 2.10499 -0.00029 0.00000 -0.00360 -0.00354 2.10145 A31 1.86976 0.00043 0.00000 0.00386 0.00396 1.87372 A32 1.91781 0.00177 0.00000 0.00153 0.00212 1.91993 A33 1.99083 -0.00179 0.00000 -0.00389 -0.00487 1.98596 A34 1.86178 -0.00006 0.00000 -0.00553 -0.00588 1.85590 A35 1.90702 0.00045 0.00000 -0.00195 -0.00136 1.90565 A36 1.91186 -0.00068 0.00000 0.00568 0.00578 1.91764 A37 1.61807 0.00000 0.00000 0.05215 0.05225 1.67032 A38 1.96966 0.00160 0.00000 0.00345 0.00256 1.97222 A39 1.91828 0.00024 0.00000 0.00866 0.00911 1.92739 A40 1.88936 -0.00078 0.00000 -0.00899 -0.00894 1.88041 A41 1.92536 -0.00149 0.00000 0.00143 0.00137 1.92672 A42 1.91906 -0.00058 0.00000 -0.00683 -0.00632 1.91274 A43 1.83713 0.00097 0.00000 0.00193 0.00183 1.83896 A44 1.90857 -0.00117 0.00000 -0.00491 -0.00519 1.90338 A45 2.35474 -0.00118 0.00000 -0.00115 -0.00076 2.35398 A46 2.01984 0.00235 0.00000 0.00605 0.00595 2.02579 A47 1.90501 -0.00033 0.00000 -0.00319 -0.00350 1.90151 A48 2.35271 -0.00002 0.00000 0.00111 0.00122 2.35393 A49 2.02544 0.00035 0.00000 0.00218 0.00229 2.02772 A50 1.88167 0.00051 0.00000 0.00244 0.00209 1.88376 A51 0.72565 0.00013 0.00000 0.00758 0.00734 0.73299 D1 -0.99497 -0.00025 0.00000 0.03898 0.03902 -0.95594 D2 -3.11099 0.00017 0.00000 0.03854 0.03857 -3.07242 D3 1.11539 0.00056 0.00000 0.03667 0.03645 1.15184 D4 1.23447 -0.00032 0.00000 0.03981 0.03984 1.27430 D5 -0.88155 0.00010 0.00000 0.03937 0.03938 -0.84217 D6 -2.93836 0.00049 0.00000 0.03749 0.03726 -2.90109 D7 -2.94134 -0.00038 0.00000 0.03274 0.03276 -2.90858 D8 1.22582 0.00004 0.00000 0.03230 0.03230 1.25812 D9 -0.83098 0.00043 0.00000 0.03043 0.03019 -0.80080 D10 -0.04395 -0.00037 0.00000 -0.04635 -0.04617 -0.09012 D11 1.76305 0.00030 0.00000 -0.05073 -0.05085 1.71220 D12 -1.89133 0.00031 0.00000 -0.02110 -0.02117 -1.91250 D13 -1.83770 -0.00052 0.00000 -0.04227 -0.04202 -1.87971 D14 -0.03069 0.00016 0.00000 -0.04664 -0.04670 -0.07739 D15 2.59812 0.00017 0.00000 -0.01701 -0.01702 2.58110 D16 1.83422 -0.00073 0.00000 -0.04305 -0.04267 1.79155 D17 -2.64196 -0.00006 0.00000 -0.04742 -0.04735 -2.68931 D18 -0.01315 -0.00005 0.00000 -0.01779 -0.01767 -0.03082 D19 1.98193 0.00073 0.00000 0.00150 0.00089 1.98282 D20 -1.15109 0.00109 0.00000 0.00210 0.00144 -1.14965 D21 0.02436 -0.00018 0.00000 -0.01144 -0.01151 0.01285 D22 -3.10866 0.00018 0.00000 -0.01084 -0.01096 -3.11962 D23 -2.62287 -0.00029 0.00000 -0.01434 -0.01437 -2.63724 D24 0.52730 0.00007 0.00000 -0.01374 -0.01382 0.51348 D25 -1.78206 -0.00061 0.00000 -0.01153 -0.01145 -1.79351 D26 1.18766 -0.00059 0.00000 -0.00104 -0.00090 1.18676 D27 -0.00863 -0.00019 0.00000 -0.01030 -0.01023 -0.01886 D28 2.96109 -0.00017 0.00000 0.00019 0.00032 2.96141 D29 2.70985 -0.00011 0.00000 -0.01781 -0.01775 2.69211 D30 -0.60362 -0.00009 0.00000 -0.00731 -0.00719 -0.61081 D31 -1.15371 0.00058 0.00000 0.04541 0.04599 -1.10773 D32 1.00345 -0.00004 0.00000 0.05620 0.05652 1.05997 D33 3.00131 0.00081 0.00000 0.05813 0.05854 3.05986 D34 0.57972 0.00053 0.00000 0.05387 0.05414 0.63386 D35 2.73688 -0.00009 0.00000 0.06466 0.06468 2.80156 D36 -1.54844 0.00076 0.00000 0.06659 0.06670 -1.48175 D37 -2.96635 0.00055 0.00000 0.04624 0.04647 -2.91988 D38 -0.80919 -0.00006 0.00000 0.05702 0.05701 -0.75218 D39 1.18867 0.00079 0.00000 0.05895 0.05903 1.24770 D40 1.07577 -0.00007 0.00000 0.03765 0.03761 1.11339 D41 -1.15574 -0.00010 0.00000 0.03349 0.03348 -1.12225 D42 3.01710 0.00052 0.00000 0.03003 0.03004 3.04714 D43 -3.09172 -0.00001 0.00000 0.03944 0.03941 -3.05231 D44 0.95996 -0.00004 0.00000 0.03528 0.03528 0.99524 D45 -1.15039 0.00057 0.00000 0.03182 0.03183 -1.11856 D46 -1.03135 0.00022 0.00000 0.03188 0.03196 -0.99939 D47 3.02032 0.00018 0.00000 0.02773 0.02783 3.04816 D48 0.90997 0.00080 0.00000 0.02426 0.02439 0.93436 D49 -1.19988 0.00032 0.00000 0.00037 0.00035 -1.19953 D50 1.76487 0.00015 0.00000 0.01210 0.01216 1.77704 D51 -2.94723 0.00026 0.00000 -0.00392 -0.00395 -2.95118 D52 0.01752 0.00009 0.00000 0.00781 0.00786 0.02538 D53 0.60473 0.00000 0.00000 -0.01797 -0.01806 0.58666 D54 -2.71371 -0.00018 0.00000 -0.00624 -0.00625 -2.71996 D55 -3.01798 -0.00005 0.00000 0.04762 0.04732 -2.97067 D56 -1.00192 0.00102 0.00000 0.04398 0.04363 -0.95829 D57 1.15253 0.00020 0.00000 0.04980 0.04931 1.20184 D58 1.53591 0.00008 0.00000 0.06296 0.06300 1.59891 D59 -2.73121 0.00115 0.00000 0.05932 0.05931 -2.67190 D60 -0.57676 0.00033 0.00000 0.06514 0.06499 -0.51177 D61 -1.21369 -0.00011 0.00000 0.04780 0.04785 -1.16584 D62 0.80237 0.00096 0.00000 0.04416 0.04417 0.84653 D63 2.95682 0.00013 0.00000 0.04998 0.04985 3.00667 D64 -0.00198 0.00021 0.00000 0.04137 0.04120 0.03922 D65 3.13105 0.00006 0.00000 0.05730 0.05720 -3.09493 D66 -1.94717 0.00058 0.00000 0.06130 0.06140 -1.88577 D67 1.18586 0.00043 0.00000 0.07723 0.07740 1.26326 D68 2.65958 0.00036 0.00000 0.06947 0.06939 2.72897 D69 -0.49057 0.00020 0.00000 0.08540 0.08539 -0.40518 D70 -0.00415 -0.00032 0.00000 -0.01045 -0.01038 -0.01453 D71 -2.96894 -0.00030 0.00000 -0.02304 -0.02300 -2.99194 D72 2.96618 -0.00026 0.00000 0.00018 0.00030 2.96648 D73 0.00139 -0.00023 0.00000 -0.01241 -0.01232 -0.01093 D74 1.68154 0.00009 0.00000 0.01950 0.01986 1.70140 D75 -2.58053 0.00147 0.00000 0.02180 0.02238 -2.55816 D76 -0.51847 0.00161 0.00000 0.01938 0.02048 -0.49798 D77 -0.00313 -0.00015 0.00000 -0.07664 -0.07652 -0.07965 D78 -2.15637 -0.00050 0.00000 -0.09147 -0.09134 -2.24772 D79 2.10821 -0.00047 0.00000 -0.09065 -0.09066 2.01755 D80 -2.09497 0.00015 0.00000 -0.07761 -0.07740 -2.17237 D81 2.03497 -0.00020 0.00000 -0.09245 -0.09222 1.94275 D82 0.01637 -0.00017 0.00000 -0.09163 -0.09154 -0.07517 D83 2.15453 0.00036 0.00000 -0.07306 -0.07281 2.08172 D84 0.00129 0.00001 0.00000 -0.08790 -0.08763 -0.08635 D85 -2.01731 0.00003 0.00000 -0.08708 -0.08695 -2.10426 D86 -1.41141 0.00084 0.00000 -0.00340 -0.00377 -1.41518 D87 -0.02558 0.00030 0.00000 0.03732 0.03732 0.01174 D88 3.10927 0.00000 0.00000 0.03682 0.03686 -3.13705 D89 1.98504 0.00066 0.00000 0.03167 0.03137 2.01640 D90 -1.14758 0.00106 0.00000 0.03234 0.03199 -1.11559 D91 0.01727 -0.00032 0.00000 -0.04837 -0.04825 -0.03098 D92 -3.11756 -0.00020 0.00000 -0.06095 -0.06089 3.10474 Item Value Threshold Converged? Maximum Force 0.020542 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.183389 0.001800 NO RMS Displacement 0.040282 0.001200 NO Predicted change in Energy=-1.390571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311460 -0.660220 0.712199 2 6 0 0.648560 0.103594 2.498311 3 6 0 1.222872 1.796147 0.462944 4 6 0 0.060996 0.160436 -0.370144 5 1 0 0.095246 -1.649177 0.937081 6 1 0 0.853068 -0.048647 -1.092320 7 6 0 1.926765 0.052629 1.944073 8 1 0 2.624781 -0.753304 2.210706 9 6 0 2.226851 0.931058 0.900786 10 1 0 3.169760 0.831087 0.342384 11 1 0 1.347996 2.378162 -0.465628 12 1 0 0.316677 -0.678512 3.200366 13 6 0 0.226365 2.338386 1.431847 14 1 0 0.630332 3.316558 1.817245 15 1 0 -0.734524 2.580467 0.900391 16 6 0 -0.052011 1.413311 2.609027 17 1 0 -1.158970 1.257281 2.731582 18 1 0 0.287031 1.903641 3.562186 19 6 0 -1.736320 -0.359173 1.009617 20 6 0 -1.141607 0.934630 -0.768439 21 8 0 -2.200222 0.614288 0.101787 22 8 0 -2.546940 -0.751508 1.838178 23 8 0 -1.393253 1.741113 -1.647689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.166851 0.000000 3 C 2.906896 2.708743 0.000000 4 C 1.408427 2.928565 2.172451 0.000000 5 H 1.092710 2.411597 3.656037 2.232646 0.000000 6 H 2.233034 3.599671 2.441080 1.092077 2.693410 7 C 2.652417 1.394125 2.393546 2.974612 2.695299 8 H 3.297832 2.173117 3.394071 3.750826 2.970397 9 C 3.001792 2.393279 1.395728 2.626794 3.347039 10 H 3.805214 3.396132 2.176293 3.259123 3.994748 11 H 3.656889 3.801026 1.103015 2.565890 4.444820 12 H 2.566294 1.102142 3.799817 3.676649 2.472586 13 C 3.130302 2.511949 1.491919 2.831605 4.020279 14 H 4.233540 3.284406 2.120585 3.882000 5.071442 15 H 3.273600 3.255944 2.153583 2.846694 4.310424 16 C 2.822198 1.489435 2.525383 3.233872 3.492266 17 H 2.910840 2.156983 3.333207 3.508859 3.638789 18 H 3.879949 2.121958 3.239237 4.307328 4.421592 19 C 1.486376 2.849213 3.701496 2.324667 2.241429 20 C 2.329159 3.816670 2.801656 1.484679 3.333865 21 O 2.358897 3.757618 3.639340 2.354104 3.330189 22 O 2.504702 3.373157 4.753240 3.536899 2.932393 23 O 3.536347 4.903038 3.361831 2.499100 4.515609 6 7 8 9 10 6 H 0.000000 7 C 3.222230 0.000000 8 H 3.813855 1.099021 0.000000 9 C 2.611432 1.396473 2.170556 0.000000 10 H 2.863454 2.171737 2.509566 1.100403 0.000000 11 H 2.554819 3.398490 4.312658 2.175679 2.522924 12 H 4.371682 2.169153 2.512442 3.395224 4.311268 13 C 3.530171 2.894550 3.989682 2.502906 3.481731 14 H 4.454188 3.514265 4.549332 3.013201 3.847269 15 H 3.661092 3.815979 4.910793 3.389733 4.314527 16 C 4.081233 2.491822 3.466713 2.888575 3.982018 17 H 4.513976 3.404867 4.316310 3.862903 4.962642 18 H 5.079002 2.955210 3.788263 3.433929 4.452823 19 C 3.349552 3.802759 4.540611 4.169323 5.092302 20 C 2.247324 4.189338 5.090196 3.759366 4.453374 21 O 3.344840 4.554283 5.440450 4.509735 5.379739 22 O 4.543335 4.546634 5.185120 5.147699 6.117406 23 O 2.925343 5.174384 6.103599 4.500674 5.060595 11 12 13 14 15 11 H 0.000000 12 H 4.883276 0.000000 13 C 2.204552 3.498212 0.000000 14 H 2.570435 4.239339 1.126295 0.000000 15 H 2.498765 4.125028 1.124436 1.801466 0.000000 16 C 3.513468 2.204844 1.522829 2.171373 2.178879 17 H 4.214665 2.478828 2.185693 2.877193 2.298747 18 H 4.192148 2.607548 2.175093 2.271346 2.930328 19 C 4.379766 3.019297 3.362623 4.445706 3.107573 20 C 2.893718 4.525509 2.946716 3.936891 2.378969 21 O 4.002881 4.196106 3.260352 4.272832 2.579127 22 O 5.502079 3.171937 4.171782 5.161846 3.907218 23 O 3.052465 5.681732 3.530360 4.310764 2.762454 16 17 18 19 20 16 C 0.000000 17 H 1.124599 0.000000 18 H 1.124227 1.788464 0.000000 19 C 2.921764 2.431341 3.966092 0.000000 20 C 3.581009 3.514904 4.662006 2.277957 0.000000 21 O 3.396983 2.900598 4.452327 1.409605 1.407329 22 O 3.391949 2.599973 4.248930 1.223743 3.407708 23 O 4.475043 4.412142 5.476547 3.404433 1.219353 21 22 23 21 O 0.000000 22 O 2.236217 0.000000 23 O 2.231949 4.437952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256019 0.661557 -1.125132 2 6 0 -1.481990 1.290284 0.005915 3 6 0 -1.253285 -1.396131 0.266976 4 6 0 0.326703 -0.744164 -1.073965 5 1 0 -0.100186 1.255624 -1.970247 6 1 0 -0.026940 -1.433799 -1.843363 7 6 0 -2.359013 0.484167 -0.718371 8 1 0 -3.011708 0.914075 -1.491038 9 6 0 -2.247998 -0.900743 -0.577532 10 1 0 -2.820829 -1.574784 -1.232070 11 1 0 -1.007353 -2.471347 0.275454 12 1 0 -1.421164 2.370835 -0.202479 13 6 0 -0.865400 -0.638540 1.492301 14 1 0 -1.501659 -1.021052 2.339295 15 1 0 0.199899 -0.870901 1.767078 16 6 0 -1.051078 0.867775 1.367612 17 1 0 -0.108916 1.404741 1.665475 18 1 0 -1.833876 1.212771 2.097057 19 6 0 1.352147 1.178766 -0.264719 20 6 0 1.489267 -1.094613 -0.219622 21 8 0 2.068812 0.089953 0.271810 22 8 0 1.738448 2.291990 0.065508 23 8 0 2.022803 -2.136483 0.121941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227089 0.8832249 0.6765372 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8535879459 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.016265 -0.000467 -0.018369 Ang= 2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499841404998E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961263 -0.003025004 0.001645445 2 6 -0.000806793 -0.000008106 0.001594872 3 6 -0.000149041 -0.000646354 0.000507326 4 6 0.003456568 0.000824778 -0.000823328 5 1 0.000901057 0.000063832 0.000410209 6 1 -0.000060120 -0.000263932 -0.000448193 7 6 0.000491215 0.000329097 -0.000796162 8 1 0.000073284 -0.000342286 -0.000031507 9 6 -0.000794134 0.001310092 -0.000181179 10 1 -0.000778938 0.000155825 0.000098592 11 1 0.000277718 -0.000507966 0.000314012 12 1 -0.000412795 -0.000348644 -0.000279536 13 6 0.000953183 0.000251925 0.000312474 14 1 -0.000075906 -0.000323955 0.000035839 15 1 0.000199860 0.000616906 0.000451778 16 6 -0.000787174 0.000020389 -0.001804128 17 1 0.000080622 -0.000224052 -0.001309927 18 1 0.001661985 0.000577319 0.000526339 19 6 -0.005969648 -0.001440228 0.005482187 20 6 0.000388088 -0.000279106 -0.000133981 21 8 -0.003074213 -0.000840023 0.001436612 22 8 0.003963964 0.001807372 -0.004978514 23 8 -0.000500044 0.002292119 -0.002029231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969648 RMS 0.001617903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006536994 RMS 0.000794996 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06897 -0.00017 0.00565 0.01117 0.01381 Eigenvalues --- 0.01718 0.01923 0.02238 0.02350 0.02557 Eigenvalues --- 0.02766 0.03165 0.03344 0.03546 0.03857 Eigenvalues --- 0.04668 0.04888 0.05297 0.05567 0.06143 Eigenvalues --- 0.06785 0.07006 0.07236 0.07465 0.07972 Eigenvalues --- 0.08163 0.09006 0.10297 0.10625 0.11189 Eigenvalues --- 0.11399 0.12310 0.13497 0.15653 0.15747 Eigenvalues --- 0.16052 0.16901 0.20548 0.21789 0.24992 Eigenvalues --- 0.26818 0.27621 0.31135 0.31980 0.33499 Eigenvalues --- 0.34184 0.34239 0.34303 0.34364 0.34504 Eigenvalues --- 0.34749 0.35284 0.35816 0.35857 0.38721 Eigenvalues --- 0.38968 0.40201 0.48733 0.54742 0.69875 Eigenvalues --- 0.79548 0.88332 1.100221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D17 1 0.51540 0.50482 -0.18052 0.16194 -0.15757 D36 D30 D23 D69 D68 1 -0.15329 0.14924 -0.14834 0.14712 0.14331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15121 0.51540 -0.00019 -0.06897 2 R2 -0.01911 -0.13466 0.00033 -0.00017 3 R3 0.00834 -0.00420 0.00045 0.00565 4 R4 -0.00919 0.03800 0.00011 0.01117 5 R5 0.04979 -0.09783 -0.00033 0.01381 6 R6 0.00663 -0.00438 -0.00020 0.01718 7 R7 -0.00311 -0.00988 -0.00004 0.01923 8 R8 -0.13086 0.50482 0.00025 0.02238 9 R9 0.02859 -0.09875 -0.00036 0.02350 10 R10 0.00652 -0.00255 -0.00027 0.02557 11 R11 0.02238 -0.02805 0.00013 0.02766 12 R12 0.00841 -0.00760 -0.00001 0.03165 13 R13 -0.00017 0.02072 -0.00007 0.03344 14 R14 0.00158 0.00075 -0.00002 0.03546 15 R15 -0.02693 0.11000 -0.00062 0.03857 16 R16 0.00142 0.00546 -0.00016 0.04668 17 R17 0.00403 -0.00190 0.00036 0.04888 18 R18 0.01082 0.00887 0.00008 0.05297 19 R19 -0.01115 0.01061 -0.00068 0.05567 20 R20 0.42986 0.04107 -0.00032 0.06143 21 R21 0.00423 0.00499 -0.00016 0.06785 22 R22 0.00459 -0.00903 -0.00006 0.07006 23 R23 -0.00838 -0.00110 -0.00043 0.07236 24 R24 -0.01236 -0.02183 0.00056 0.07465 25 R25 -0.01112 0.00080 0.00033 0.07972 26 R26 -0.00373 -0.00407 -0.00004 0.08163 27 A1 -0.04911 0.00763 -0.00050 0.09006 28 A2 0.06156 -0.08791 -0.00027 0.10297 29 A3 0.04736 -0.05690 -0.00014 0.10625 30 A4 -0.00904 0.04495 -0.00026 0.11189 31 A5 0.01888 0.01291 -0.00046 0.11399 32 A6 -0.04469 0.01642 0.00026 0.12310 33 A7 0.02948 -0.08983 -0.00081 0.13497 34 A8 -0.00809 -0.02648 0.00047 0.15653 35 A9 -0.00468 -0.02806 -0.00029 0.15747 36 A10 0.02551 0.00481 0.00017 0.16052 37 A11 -0.06864 0.04159 -0.00021 0.16901 38 A12 0.03545 0.01426 0.00097 0.20548 39 A13 -0.00081 -0.05796 -0.00092 0.21789 40 A14 0.07120 -0.04091 -0.00022 0.24992 41 A15 0.01497 -0.03129 0.00053 0.26818 42 A16 -0.00793 0.02804 0.00100 0.27621 43 A17 -0.01994 0.02617 -0.00078 0.31135 44 A18 -0.00446 -0.00385 0.00268 0.31980 45 A19 0.08872 -0.02943 0.00020 0.33499 46 A20 -0.01755 0.03924 -0.00035 0.34184 47 A21 -0.01289 0.01500 -0.00001 0.34239 48 A22 0.00217 -0.07340 -0.00019 0.34303 49 A23 0.01554 -0.05996 -0.00046 0.34364 50 A24 -0.02115 0.02605 0.00009 0.34504 51 A25 -0.02817 0.01134 0.00001 0.34749 52 A26 0.02234 0.01385 0.00026 0.35284 53 A27 0.01058 -0.02237 0.00054 0.35816 54 A28 -0.00330 0.01557 -0.00016 0.35857 55 A29 -0.00523 0.01779 -0.00067 0.38721 56 A30 0.00990 -0.03344 -0.00079 0.38968 57 A31 0.00963 -0.00848 -0.00044 0.40201 58 A32 0.02000 -0.00659 -0.00558 0.48733 59 A33 -0.04979 0.02838 0.00060 0.54742 60 A34 -0.01378 -0.00846 0.00038 0.69875 61 A35 0.02061 -0.02630 -0.00670 0.79548 62 A36 0.01536 0.01799 0.00304 0.88332 63 A37 -0.05779 0.02689 -0.00193 1.10022 64 A38 0.07451 0.00619 0.000001000.00000 65 A39 0.05698 -0.00451 0.000001000.00000 66 A40 0.04703 -0.02421 0.000001000.00000 67 A41 0.05474 -0.00037 0.000001000.00000 68 A42 0.07576 0.04325 0.000001000.00000 69 A43 -0.33773 -0.02219 0.000001000.00000 70 A44 -0.01488 -0.00282 0.000001000.00000 71 A45 0.02621 0.01469 0.000001000.00000 72 A46 -0.01120 -0.01165 0.000001000.00000 73 A47 0.00139 0.00360 0.000001000.00000 74 A48 0.00668 -0.00303 0.000001000.00000 75 A49 -0.00810 -0.00059 0.000001000.00000 76 A50 0.00693 -0.02763 0.000001000.00000 77 A51 -0.01108 0.01300 0.000001000.00000 78 D1 0.02965 -0.01332 0.000001000.00000 79 D2 -0.00123 0.00470 0.000001000.00000 80 D3 -0.03494 0.00378 0.000001000.00000 81 D4 0.03316 0.00159 0.000001000.00000 82 D5 0.00227 0.01961 0.000001000.00000 83 D6 -0.03143 0.01869 0.000001000.00000 84 D7 0.00504 -0.00573 0.000001000.00000 85 D8 -0.02584 0.01229 0.000001000.00000 86 D9 -0.05955 0.01137 0.000001000.00000 87 D10 -0.00833 0.00067 0.000001000.00000 88 D11 0.05874 -0.10197 0.000001000.00000 89 D12 -0.05583 0.07345 0.000001000.00000 90 D13 -0.04573 0.08916 0.000001000.00000 91 D14 0.02133 -0.01347 0.000001000.00000 92 D15 -0.09324 0.16194 0.000001000.00000 93 D16 0.03294 -0.05493 0.000001000.00000 94 D17 0.10000 -0.15757 0.000001000.00000 95 D18 -0.01457 0.01784 0.000001000.00000 96 D19 -0.01724 -0.01475 0.000001000.00000 97 D20 -0.03651 -0.04693 0.000001000.00000 98 D21 0.01095 -0.00419 0.000001000.00000 99 D22 -0.00832 -0.03637 0.000001000.00000 100 D23 0.07261 -0.14834 0.000001000.00000 101 D24 0.05335 -0.18052 0.000001000.00000 102 D25 -0.02876 0.05353 0.000001000.00000 103 D26 0.00556 0.07116 0.000001000.00000 104 D27 -0.01552 -0.03127 0.000001000.00000 105 D28 0.01879 -0.01364 0.000001000.00000 106 D29 -0.02729 0.13161 0.000001000.00000 107 D30 0.00702 0.14924 0.000001000.00000 108 D31 -0.04237 0.00012 0.000001000.00000 109 D32 0.12828 0.00075 0.000001000.00000 110 D33 -0.21706 -0.04143 0.000001000.00000 111 D34 -0.02862 -0.11174 0.000001000.00000 112 D35 0.14203 -0.11111 0.000001000.00000 113 D36 -0.20331 -0.15329 0.000001000.00000 114 D37 -0.04080 0.04149 0.000001000.00000 115 D38 0.12984 0.04212 0.000001000.00000 116 D39 -0.21550 -0.00006 0.000001000.00000 117 D40 -0.00677 0.01738 0.000001000.00000 118 D41 -0.01061 0.01090 0.000001000.00000 119 D42 0.00895 0.00324 0.000001000.00000 120 D43 -0.00588 0.03007 0.000001000.00000 121 D44 -0.00973 0.02358 0.000001000.00000 122 D45 0.00983 0.01593 0.000001000.00000 123 D46 0.01166 0.00783 0.000001000.00000 124 D47 0.00781 0.00134 0.000001000.00000 125 D48 0.02737 -0.00631 0.000001000.00000 126 D49 0.07477 -0.03390 0.000001000.00000 127 D50 0.08512 -0.03764 0.000001000.00000 128 D51 -0.00697 0.04519 0.000001000.00000 129 D52 0.00338 0.04145 0.000001000.00000 130 D53 0.08845 -0.10102 0.000001000.00000 131 D54 0.09880 -0.10477 0.000001000.00000 132 D55 -0.10507 0.02376 0.000001000.00000 133 D56 -0.10572 0.00566 0.000001000.00000 134 D57 -0.10652 0.04502 0.000001000.00000 135 D58 -0.10820 0.10484 0.000001000.00000 136 D59 -0.10885 0.08674 0.000001000.00000 137 D60 -0.10965 0.12610 0.000001000.00000 138 D61 -0.01692 -0.04077 0.000001000.00000 139 D62 -0.01757 -0.05887 0.000001000.00000 140 D63 -0.01837 -0.01950 0.000001000.00000 141 D64 0.01357 -0.02535 0.000001000.00000 142 D65 0.01836 -0.02154 0.000001000.00000 143 D66 -0.08482 0.02543 0.000001000.00000 144 D67 -0.08003 0.02924 0.000001000.00000 145 D68 -0.09255 0.14331 0.000001000.00000 146 D69 -0.08776 0.14712 0.000001000.00000 147 D70 -0.01179 -0.04294 0.000001000.00000 148 D71 -0.02060 -0.04423 0.000001000.00000 149 D72 0.01864 -0.02217 0.000001000.00000 150 D73 0.00982 -0.02346 0.000001000.00000 151 D74 -0.04670 0.03308 0.000001000.00000 152 D75 -0.03284 0.01514 0.000001000.00000 153 D76 -0.00814 -0.01139 0.000001000.00000 154 D77 0.06225 -0.01961 0.000001000.00000 155 D78 -0.10955 -0.01797 0.000001000.00000 156 D79 0.22391 -0.01610 0.000001000.00000 157 D80 0.06798 -0.00875 0.000001000.00000 158 D81 -0.10382 -0.00711 0.000001000.00000 159 D82 0.22964 -0.00525 0.000001000.00000 160 D83 0.06404 0.00637 0.000001000.00000 161 D84 -0.10776 0.00801 0.000001000.00000 162 D85 0.22569 0.00987 0.000001000.00000 163 D86 0.10710 -0.05811 0.000001000.00000 164 D87 -0.00209 -0.01177 0.000001000.00000 165 D88 0.01334 0.01377 0.000001000.00000 166 D89 0.02289 0.02488 0.000001000.00000 167 D90 0.00261 -0.00902 0.000001000.00000 168 D91 -0.00706 0.02367 0.000001000.00000 169 D92 -0.01078 0.02064 0.000001000.00000 RFO step: Lambda0=5.289656193D-07 Lambda=-5.57915207D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.03354479 RMS(Int)= 0.00631800 Iteration 2 RMS(Cart)= 0.00605757 RMS(Int)= 0.00021799 Iteration 3 RMS(Cart)= 0.00001522 RMS(Int)= 0.00021762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09476 -0.00059 0.00000 0.01696 0.01714 4.11189 R2 2.66154 0.00260 0.00000 -0.00228 -0.00226 2.65928 R3 2.06492 0.00036 0.00000 -0.00071 -0.00071 2.06422 R4 2.80884 0.00272 0.00000 -0.00298 -0.00316 2.80568 R5 2.63451 0.00048 0.00000 -0.00345 -0.00345 2.63106 R6 2.08275 0.00019 0.00000 0.00064 0.00064 2.08339 R7 2.81463 -0.00028 0.00000 0.00046 0.00077 2.81539 R8 4.10534 0.00016 0.00000 0.00150 0.00139 4.10673 R9 2.63754 -0.00159 0.00000 0.00080 0.00081 2.63835 R10 2.08440 -0.00050 0.00000 0.00021 0.00021 2.08460 R11 2.81932 -0.00093 0.00000 0.00007 0.00018 2.81950 R12 2.06373 0.00030 0.00000 0.00024 0.00024 2.06397 R13 2.80564 0.00271 0.00000 -0.00056 -0.00067 2.80496 R14 2.07685 0.00029 0.00000 0.00035 0.00035 2.07719 R15 2.63895 0.00013 0.00000 0.00092 0.00093 2.63988 R16 2.07946 -0.00073 0.00000 -0.00040 -0.00040 2.07906 R17 2.12839 -0.00030 0.00000 0.00065 0.00065 2.12904 R18 2.12488 -0.00011 0.00000 -0.00118 -0.00091 2.12396 R19 2.87773 -0.00093 0.00000 0.00526 0.00538 2.88311 R20 7.38357 0.00017 0.00000 0.28960 0.28940 7.67297 R21 2.12518 -0.00019 0.00000 0.00046 0.00046 2.12564 R22 2.12448 0.00120 0.00000 -0.00378 -0.00378 2.12070 R23 2.66377 0.00048 0.00000 0.00022 0.00028 2.66404 R24 2.31254 -0.00654 0.00000 0.00421 0.00414 2.31668 R25 2.65947 0.00309 0.00000 -0.00209 -0.00218 2.65728 R26 2.30424 0.00308 0.00000 -0.00086 -0.00086 2.30339 A1 1.88693 -0.00054 0.00000 -0.00806 -0.00858 1.87834 A2 1.55528 -0.00002 0.00000 0.00571 0.00595 1.56124 A3 1.76031 0.00041 0.00000 -0.00154 -0.00119 1.75912 A4 2.19824 0.00015 0.00000 0.00107 0.00116 2.19939 A5 1.86425 -0.00014 0.00000 0.00198 0.00196 1.86621 A6 2.09315 0.00010 0.00000 -0.00140 -0.00150 2.09165 A7 1.63647 -0.00002 0.00000 -0.00900 -0.00921 1.62726 A8 1.71278 -0.00051 0.00000 0.00288 0.00296 1.71575 A9 1.73437 0.00028 0.00000 -0.00369 -0.00347 1.73090 A10 2.09831 0.00039 0.00000 -0.00311 -0.00307 2.09524 A11 2.08627 -0.00095 0.00000 0.01101 0.01076 2.09703 A12 2.02085 0.00066 0.00000 -0.00370 -0.00356 2.01728 A13 1.60914 -0.00033 0.00000 0.00285 0.00261 1.61174 A14 1.70634 0.00000 0.00000 -0.00922 -0.00915 1.69719 A15 1.73703 0.00054 0.00000 0.00794 0.00821 1.74524 A16 2.10545 -0.00014 0.00000 0.00064 0.00070 2.10615 A17 2.09671 0.00000 0.00000 -0.00537 -0.00551 2.09120 A18 2.01608 0.00006 0.00000 0.00404 0.00409 2.02018 A19 1.86028 -0.00002 0.00000 0.01031 0.01005 1.87032 A20 2.19991 0.00013 0.00000 -0.00288 -0.00285 2.19706 A21 1.87108 -0.00037 0.00000 -0.00049 -0.00065 1.87044 A22 1.58064 -0.00006 0.00000 -0.00263 -0.00255 1.57809 A23 1.71476 0.00030 0.00000 0.01058 0.01074 1.72549 A24 2.10589 0.00016 0.00000 -0.00513 -0.00516 2.10073 A25 2.10909 0.00008 0.00000 -0.00029 -0.00023 2.10886 A26 2.06126 -0.00035 0.00000 0.00324 0.00309 2.06435 A27 2.10140 0.00028 0.00000 -0.00371 -0.00363 2.09776 A28 2.05971 0.00065 0.00000 -0.00248 -0.00263 2.05709 A29 2.11005 -0.00060 0.00000 0.00325 0.00332 2.11337 A30 2.10145 -0.00005 0.00000 -0.00020 -0.00014 2.10131 A31 1.87372 0.00023 0.00000 -0.00319 -0.00326 1.87045 A32 1.91993 0.00004 0.00000 0.00112 0.00172 1.92165 A33 1.98596 -0.00030 0.00000 0.00191 0.00116 1.98712 A34 1.85590 -0.00010 0.00000 0.00581 0.00552 1.86142 A35 1.90565 0.00000 0.00000 -0.00446 -0.00396 1.90169 A36 1.91764 0.00015 0.00000 -0.00099 -0.00096 1.91668 A37 1.67032 0.00000 0.00000 -0.05504 -0.05472 1.61560 A38 1.97222 0.00097 0.00000 -0.00080 -0.00156 1.97066 A39 1.92739 -0.00025 0.00000 -0.00572 -0.00539 1.92200 A40 1.88041 -0.00047 0.00000 0.00999 0.01010 1.89052 A41 1.92672 -0.00056 0.00000 -0.00060 -0.00054 1.92618 A42 1.91274 -0.00060 0.00000 0.00478 0.00511 1.91785 A43 1.83896 0.00089 0.00000 -0.00774 -0.00783 1.83113 A44 1.90338 0.00055 0.00000 -0.00119 -0.00131 1.90207 A45 2.35398 0.00015 0.00000 -0.00079 -0.00036 2.35362 A46 2.02579 -0.00070 0.00000 0.00193 0.00161 2.02740 A47 1.90151 -0.00002 0.00000 0.00034 0.00012 1.90163 A48 2.35393 -0.00004 0.00000 -0.00031 -0.00021 2.35372 A49 2.02772 0.00006 0.00000 0.00001 0.00011 2.02783 A50 1.88376 -0.00002 0.00000 0.00071 0.00062 1.88438 A51 0.73299 0.00032 0.00000 -0.00673 -0.00692 0.72607 D1 -0.95594 0.00012 0.00000 -0.03663 -0.03666 -0.99261 D2 -3.07242 -0.00019 0.00000 -0.03206 -0.03210 -3.10452 D3 1.15184 -0.00082 0.00000 -0.02803 -0.02829 1.12356 D4 1.27430 0.00014 0.00000 -0.03507 -0.03506 1.23925 D5 -0.84217 -0.00017 0.00000 -0.03050 -0.03049 -0.87267 D6 -2.90109 -0.00079 0.00000 -0.02647 -0.02668 -2.92778 D7 -2.90858 0.00028 0.00000 -0.03543 -0.03544 -2.94402 D8 1.25812 -0.00003 0.00000 -0.03086 -0.03087 1.22725 D9 -0.80080 -0.00066 0.00000 -0.02683 -0.02706 -0.82786 D10 -0.09012 -0.00003 0.00000 0.04093 0.04095 -0.04918 D11 1.71220 -0.00006 0.00000 0.04450 0.04440 1.75660 D12 -1.91250 -0.00021 0.00000 0.02523 0.02516 -1.88733 D13 -1.87971 0.00037 0.00000 0.03938 0.03946 -1.84025 D14 -0.07739 0.00033 0.00000 0.04295 0.04291 -0.03448 D15 2.58110 0.00019 0.00000 0.02368 0.02368 2.60478 D16 1.79155 0.00015 0.00000 0.03665 0.03683 1.82839 D17 -2.68931 0.00011 0.00000 0.04022 0.04029 -2.64902 D18 -0.03082 -0.00003 0.00000 0.02095 0.02105 -0.00977 D19 1.98282 -0.00032 0.00000 -0.01116 -0.01167 1.97115 D20 -1.14965 -0.00054 0.00000 -0.00411 -0.00469 -1.15435 D21 0.01285 0.00015 0.00000 -0.00235 -0.00242 0.01043 D22 -3.11962 -0.00007 0.00000 0.00470 0.00456 -3.11507 D23 -2.63724 -0.00008 0.00000 -0.00568 -0.00573 -2.64297 D24 0.51348 -0.00030 0.00000 0.00136 0.00125 0.51472 D25 -1.79351 0.00045 0.00000 0.00907 0.00908 -1.78443 D26 1.18676 0.00050 0.00000 0.00343 0.00344 1.19020 D27 -0.01886 -0.00009 0.00000 0.00639 0.00641 -0.01245 D28 2.96141 -0.00004 0.00000 0.00075 0.00077 2.96218 D29 2.69211 0.00033 0.00000 0.01656 0.01661 2.70871 D30 -0.61081 0.00038 0.00000 0.01092 0.01097 -0.59984 D31 -1.10773 -0.00024 0.00000 -0.04338 -0.04299 -1.15072 D32 1.05997 -0.00044 0.00000 -0.04915 -0.04894 1.01104 D33 3.05986 0.00022 0.00000 -0.05578 -0.05548 3.00437 D34 0.63386 -0.00035 0.00000 -0.05330 -0.05318 0.58068 D35 2.80156 -0.00055 0.00000 -0.05907 -0.05913 2.74243 D36 -1.48175 0.00011 0.00000 -0.06570 -0.06567 -1.54742 D37 -2.91988 0.00001 0.00000 -0.04363 -0.04351 -2.96339 D38 -0.75218 -0.00020 0.00000 -0.04940 -0.04945 -0.80164 D39 1.24770 0.00047 0.00000 -0.05603 -0.05600 1.19170 D40 1.11339 0.00009 0.00000 -0.03289 -0.03292 1.08046 D41 -1.12225 -0.00002 0.00000 -0.03132 -0.03136 -1.15361 D42 3.04714 -0.00020 0.00000 -0.02670 -0.02673 3.02041 D43 -3.05231 -0.00010 0.00000 -0.03289 -0.03290 -3.08521 D44 0.99524 -0.00022 0.00000 -0.03133 -0.03134 0.96390 D45 -1.11856 -0.00039 0.00000 -0.02671 -0.02671 -1.14526 D46 -0.99939 0.00009 0.00000 -0.02917 -0.02908 -1.02847 D47 3.04816 -0.00002 0.00000 -0.02760 -0.02752 3.02064 D48 0.93436 -0.00020 0.00000 -0.02298 -0.02289 0.91148 D49 -1.19953 -0.00026 0.00000 -0.00255 -0.00261 -1.20214 D50 1.77704 -0.00020 0.00000 0.00125 0.00121 1.77825 D51 -2.95118 -0.00004 0.00000 0.00642 0.00641 -2.94477 D52 0.02538 0.00002 0.00000 0.01022 0.01024 0.03562 D53 0.58666 0.00017 0.00000 0.00755 0.00759 0.59425 D54 -2.71996 0.00023 0.00000 0.01135 0.01142 -2.70854 D55 -2.97067 -0.00036 0.00000 -0.04915 -0.04935 -3.02002 D56 -0.95829 -0.00033 0.00000 -0.04345 -0.04372 -1.00201 D57 1.20184 -0.00033 0.00000 -0.04248 -0.04280 1.15904 D58 1.59891 -0.00030 0.00000 -0.05602 -0.05600 1.54291 D59 -2.67190 -0.00027 0.00000 -0.05032 -0.05037 -2.72227 D60 -0.51177 -0.00026 0.00000 -0.04935 -0.04946 -0.56122 D61 -1.16584 -0.00006 0.00000 -0.05433 -0.05428 -1.22012 D62 0.84653 -0.00003 0.00000 -0.04863 -0.04865 0.79789 D63 3.00667 -0.00003 0.00000 -0.04766 -0.04773 2.95894 D64 0.03922 -0.00009 0.00000 -0.03307 -0.03316 0.00606 D65 -3.09493 -0.00010 0.00000 -0.04207 -0.04215 -3.13708 D66 -1.88577 -0.00008 0.00000 -0.04814 -0.04802 -1.93380 D67 1.26326 -0.00009 0.00000 -0.05713 -0.05701 1.20625 D68 2.72897 -0.00022 0.00000 -0.05044 -0.05045 2.67852 D69 -0.40518 -0.00023 0.00000 -0.05944 -0.05944 -0.46462 D70 -0.01453 0.00014 0.00000 0.00997 0.01001 -0.00452 D71 -2.99194 0.00013 0.00000 0.00584 0.00587 -2.98607 D72 2.96648 0.00017 0.00000 0.00468 0.00473 2.97121 D73 -0.01093 0.00016 0.00000 0.00056 0.00059 -0.01034 D74 1.70140 -0.00066 0.00000 -0.01798 -0.01745 1.68396 D75 -2.55816 -0.00042 0.00000 -0.01799 -0.01738 -2.57554 D76 -0.49798 -0.00040 0.00000 -0.02052 -0.01947 -0.51745 D77 -0.07965 0.00013 0.00000 0.06776 0.06768 -0.01198 D78 -2.24772 0.00016 0.00000 0.07632 0.07629 -2.17143 D79 2.01755 -0.00024 0.00000 0.08326 0.08311 2.10066 D80 -2.17237 0.00003 0.00000 0.07374 0.07387 -2.09850 D81 1.94275 0.00007 0.00000 0.08230 0.08249 2.02524 D82 -0.07517 -0.00034 0.00000 0.08924 0.08931 0.01414 D83 2.08172 0.00007 0.00000 0.06986 0.07004 2.15176 D84 -0.08635 0.00011 0.00000 0.07843 0.07866 -0.00769 D85 -2.10426 -0.00030 0.00000 0.08536 0.08548 -2.01878 D86 -1.41518 0.00049 0.00000 0.00321 0.00277 -1.41241 D87 0.01174 -0.00020 0.00000 -0.01835 -0.01836 -0.00662 D88 -3.13705 -0.00002 0.00000 -0.02392 -0.02388 3.12226 D89 2.01640 -0.00039 0.00000 -0.02301 -0.02342 1.99299 D90 -1.11559 -0.00062 0.00000 -0.01558 -0.01606 -1.13164 D91 -0.03098 0.00017 0.00000 0.03142 0.03149 0.00052 D92 3.10474 0.00018 0.00000 0.03853 0.03859 -3.13986 Item Value Threshold Converged? Maximum Force 0.006537 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.157327 0.001800 NO RMS Displacement 0.036132 0.001200 NO Predicted change in Energy=-2.853928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302096 -0.670105 0.707929 2 6 0 0.642869 0.122277 2.500638 3 6 0 1.237215 1.794375 0.453689 4 6 0 0.049646 0.169147 -0.365491 5 1 0 0.129846 -1.649470 0.925802 6 1 0 0.824030 -0.032697 -1.108796 7 6 0 1.920461 0.057978 1.950982 8 1 0 2.611707 -0.751399 2.225457 9 6 0 2.231729 0.920573 0.897155 10 1 0 3.173741 0.802867 0.341120 11 1 0 1.363315 2.360987 -0.484358 12 1 0 0.308375 -0.650787 3.211938 13 6 0 0.260810 2.362969 1.428084 14 1 0 0.713585 3.309345 1.838795 15 1 0 -0.684320 2.661691 0.898211 16 6 0 -0.069603 1.427837 2.587413 17 1 0 -1.179981 1.259315 2.650088 18 1 0 0.204030 1.914978 3.560660 19 6 0 -1.732371 -0.409804 1.009430 20 6 0 -1.164650 0.937792 -0.736818 21 8 0 -2.220284 0.562761 0.113072 22 8 0 -2.531462 -0.829679 1.838932 23 8 0 -1.424599 1.781294 -1.577440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.175921 0.000000 3 C 2.916809 2.709087 0.000000 4 C 1.407229 2.927252 2.173187 0.000000 5 H 1.092336 2.425363 3.648180 2.231868 0.000000 6 H 2.230457 3.617299 2.439318 1.092207 2.689877 7 C 2.648593 1.392299 2.392443 2.979657 2.678185 8 H 3.286297 2.171488 3.392544 3.758267 2.941984 9 C 2.997721 2.394349 1.396156 2.630666 3.320219 10 H 3.792839 3.395884 2.178507 3.265099 3.952354 11 H 3.658231 3.800139 1.103124 2.558128 4.426484 12 H 2.577423 1.102481 3.801250 3.679298 2.501131 13 C 3.167811 2.513372 1.492016 2.841542 4.045875 14 H 4.259869 3.255831 2.118452 3.893653 5.075840 15 H 3.359042 3.282959 2.154561 2.889364 4.387452 16 C 2.826282 1.489842 2.528814 3.212189 3.502933 17 H 2.874947 2.153595 3.309575 3.434263 3.626270 18 H 3.882897 2.128380 3.276474 4.299584 4.433200 19 C 1.484704 2.854571 3.739744 2.324042 2.238664 20 C 2.327365 3.796487 2.814249 1.484323 3.336757 21 O 2.356536 3.753950 3.686081 2.352985 3.328304 22 O 2.504936 3.379415 4.796611 3.538255 2.930600 23 O 3.534442 4.863895 3.348270 2.498247 4.522462 6 7 8 9 10 6 H 0.000000 7 C 3.251558 0.000000 8 H 3.850917 1.099204 0.000000 9 C 2.629483 1.396964 2.168930 0.000000 10 H 2.884712 2.171917 2.506462 1.100189 0.000000 11 H 2.531891 3.397814 4.311441 2.176583 2.527210 12 H 4.395075 2.165914 2.507710 3.395097 4.308716 13 C 3.534430 2.888052 3.982689 2.499383 3.478588 14 H 4.457548 3.469946 4.499113 2.982898 3.818092 15 H 3.682788 3.830474 4.926922 3.396298 4.318589 16 C 4.073537 2.498382 3.474119 2.900072 3.994458 17 H 4.451355 3.397749 4.312792 3.850621 4.949199 18 H 5.097221 2.997606 3.832655 3.492085 4.519006 19 C 3.341299 3.801121 4.523983 4.182893 5.097758 20 C 2.243896 4.185243 5.088154 3.769026 4.472336 21 O 3.333975 4.558343 5.434825 4.534671 5.404180 22 O 4.536916 4.540937 5.158266 5.161231 6.120292 23 O 2.926862 5.158392 6.096583 4.498133 5.077688 11 12 13 14 15 11 H 0.000000 12 H 4.883266 0.000000 13 C 2.207477 3.502446 0.000000 14 H 2.592020 4.210982 1.126639 0.000000 15 H 2.488922 4.160684 1.123954 1.805074 0.000000 16 C 3.515651 2.203083 1.525677 2.171149 2.180293 17 H 4.184111 2.485833 2.187973 2.906271 2.298132 18 H 4.231434 2.591456 2.179863 2.273484 2.904373 19 C 4.414969 3.012268 3.440394 4.527981 3.247285 20 C 2.912015 4.504006 2.958018 3.973137 2.424019 21 O 4.053730 4.179687 3.335541 4.373720 2.716824 22 O 5.545026 3.159402 4.261289 5.259453 4.060363 23 O 3.050137 5.644144 3.494585 4.310155 2.729828 16 17 18 19 20 16 C 0.000000 17 H 1.124841 0.000000 18 H 1.122226 1.781719 0.000000 19 C 2.937984 2.404756 3.957655 0.000000 20 C 3.534089 3.402168 4.614813 2.277653 0.000000 21 O 3.390597 2.829110 4.426245 1.409751 1.406174 22 O 3.423061 2.616939 4.240330 1.225934 3.409782 23 O 4.393968 4.266649 5.391695 3.404046 1.218899 21 22 23 21 O 0.000000 22 O 2.239266 0.000000 23 O 2.230644 4.440037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281680 0.683184 -1.110555 2 6 0 -1.428341 1.330389 0.069100 3 6 0 -1.318256 -1.373268 0.200545 4 6 0 0.308481 -0.723570 -1.085674 5 1 0 -0.067563 1.304412 -1.938385 6 1 0 -0.044859 -1.384735 -1.879984 7 6 0 -2.332928 0.599123 -0.696061 8 1 0 -2.961143 1.093273 -1.450654 9 6 0 -2.281221 -0.795263 -0.628829 10 1 0 -2.875158 -1.408451 -1.322843 11 1 0 -1.110157 -2.455498 0.152031 12 1 0 -1.326367 2.417188 -0.085603 13 6 0 -0.930167 -0.694964 1.471530 14 1 0 -1.635355 -1.058668 2.271370 15 1 0 0.101420 -1.016044 1.781382 16 6 0 -0.999659 0.827652 1.404434 17 1 0 -0.008269 1.277540 1.687301 18 1 0 -1.720968 1.211111 2.173891 19 6 0 1.401987 1.152023 -0.256477 20 6 0 1.451969 -1.124911 -0.228601 21 8 0 2.089037 0.031959 0.254227 22 8 0 1.823628 2.249447 0.091079 23 8 0 1.928229 -2.189216 0.126571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198031 0.8806556 0.6751475 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5091884394 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.014167 0.001412 0.017285 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500288225505E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.001358444 -0.003876839 0.001151441 2 6 -0.001184232 0.000308942 0.003081476 3 6 0.000763407 -0.001107831 0.001080059 4 6 0.003736505 -0.000094692 -0.001680383 5 1 0.001215636 0.000058693 0.000693474 6 1 0.000662212 0.000290721 -0.000067615 7 6 0.001021151 0.000247596 -0.000836024 8 1 0.000046354 -0.000353590 0.000193164 9 6 -0.001859324 0.002315703 -0.000567167 10 1 -0.000912128 0.000123628 -0.000123423 11 1 0.000262014 -0.000245678 0.000732908 12 1 -0.000627752 -0.000456971 -0.000531771 13 6 0.000477796 -0.001091860 0.001630304 14 1 -0.000420537 -0.000244587 -0.000358840 15 1 0.000222482 0.000241130 0.000121618 16 6 -0.000773376 -0.000483525 -0.004677825 17 1 -0.000115568 -0.000004786 -0.001379227 18 1 0.002837836 0.000934105 0.001018714 19 6 -0.009143744 -0.002272137 0.008983115 20 6 0.000673556 -0.000012230 0.000280255 21 8 -0.003984094 -0.000635370 0.002957665 22 8 0.006705619 0.003509323 -0.008550898 23 8 -0.000962257 0.002850253 -0.003151021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009143744 RMS 0.002549619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010598079 RMS 0.001209390 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08304 0.00068 0.00229 0.00675 0.01323 Eigenvalues --- 0.01627 0.01865 0.02218 0.02289 0.02558 Eigenvalues --- 0.02783 0.03183 0.03345 0.03525 0.03896 Eigenvalues --- 0.04652 0.04886 0.05341 0.05570 0.06130 Eigenvalues --- 0.06803 0.06990 0.07210 0.07469 0.07965 Eigenvalues --- 0.08160 0.08918 0.10291 0.10606 0.11209 Eigenvalues --- 0.11419 0.12257 0.13488 0.15642 0.15736 Eigenvalues --- 0.16065 0.16727 0.20569 0.21802 0.24996 Eigenvalues --- 0.26865 0.27711 0.31276 0.32892 0.33520 Eigenvalues --- 0.34220 0.34239 0.34308 0.34405 0.34508 Eigenvalues --- 0.34770 0.35282 0.35820 0.35865 0.38843 Eigenvalues --- 0.38977 0.40226 0.51410 0.54715 0.69840 Eigenvalues --- 0.84536 0.89521 1.098861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D24 D23 D69 1 0.49873 0.49213 -0.19021 -0.17482 0.17358 D15 D68 D17 D30 D36 1 0.16290 0.15689 -0.14751 0.14357 -0.14355 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15724 0.49213 0.00098 -0.08304 2 R2 -0.01485 -0.12620 0.00026 0.00068 3 R3 0.00858 -0.00269 -0.00034 0.00229 4 R4 -0.00830 0.04662 -0.00041 0.00675 5 R5 0.05002 -0.09433 -0.00004 0.01323 6 R6 0.00661 -0.00348 -0.00035 0.01627 7 R7 -0.00334 -0.01091 -0.00006 0.01865 8 R8 -0.13825 0.49873 0.00006 0.02218 9 R9 0.03087 -0.10583 -0.00011 0.02289 10 R10 0.00652 -0.00443 -0.00009 0.02558 11 R11 0.02354 -0.02790 -0.00003 0.02783 12 R12 0.00859 -0.00628 0.00003 0.03183 13 R13 0.00057 0.03260 0.00011 0.03345 14 R14 0.00138 0.00170 0.00008 0.03525 15 R15 -0.02534 0.10474 -0.00043 0.03896 16 R16 0.00125 0.00242 -0.00009 0.04652 17 R17 0.00368 -0.00179 0.00024 0.04886 18 R18 0.01038 0.00955 0.00005 0.05341 19 R19 -0.01276 0.01048 -0.00078 0.05570 20 R20 0.39976 0.09540 0.00027 0.06130 21 R21 0.00392 0.00568 -0.00001 0.06803 22 R22 0.00459 -0.00564 -0.00002 0.06990 23 R23 -0.00886 0.00069 -0.00034 0.07210 24 R24 -0.01271 -0.04788 0.00040 0.07469 25 R25 -0.01127 0.01406 -0.00016 0.07965 26 R26 -0.00351 0.00526 0.00013 0.08160 27 A1 -0.04636 0.00466 -0.00078 0.08918 28 A2 0.06178 -0.08661 -0.00021 0.10291 29 A3 0.04838 -0.05314 -0.00014 0.10606 30 A4 -0.01021 0.04774 -0.00018 0.11209 31 A5 0.01768 0.01537 -0.00077 0.11419 32 A6 -0.04396 0.00930 0.00053 0.12257 33 A7 0.03055 -0.08538 -0.00058 0.13488 34 A8 -0.00609 -0.02619 0.00044 0.15642 35 A9 -0.00206 -0.02489 -0.00026 0.15736 36 A10 0.02538 0.00151 -0.00031 0.16065 37 A11 -0.07090 0.03701 -0.00077 0.16727 38 A12 0.03557 0.01734 0.00077 0.20569 39 A13 0.00042 -0.06264 -0.00046 0.21802 40 A14 0.06999 -0.04071 -0.00018 0.24996 41 A15 0.01693 -0.03124 0.00043 0.26865 42 A16 -0.00794 0.02981 0.00068 0.27711 43 A17 -0.02062 0.02998 -0.00023 0.31276 44 A18 -0.00474 -0.00736 0.00289 0.32892 45 A19 0.08556 -0.02725 0.00025 0.33520 46 A20 -0.01907 0.04126 -0.00050 0.34220 47 A21 -0.01342 0.01121 0.00000 0.34239 48 A22 0.00506 -0.07033 0.00006 0.34308 49 A23 0.01646 -0.06145 -0.00085 0.34405 50 A24 -0.02158 0.02892 -0.00015 0.34508 51 A25 -0.02663 0.01189 -0.00001 0.34770 52 A26 0.01979 0.01220 0.00004 0.35282 53 A27 0.01185 -0.02036 0.00050 0.35820 54 A28 -0.00299 0.01855 0.00012 0.35865 55 A29 -0.00571 0.01919 -0.00083 0.38843 56 A30 0.01012 -0.03193 0.00068 0.38977 57 A31 0.01024 -0.01011 -0.00064 0.40226 58 A32 0.02029 -0.00326 -0.00682 0.51410 59 A33 -0.05357 0.02644 -0.00002 0.54715 60 A34 -0.01417 -0.01006 0.00061 0.69840 61 A35 0.02117 -0.03318 -0.00951 0.84536 62 A36 0.01802 0.02625 0.00862 0.89521 63 A37 -0.05187 0.01224 -0.00413 1.09886 64 A38 0.07550 0.00719 0.000001000.00000 65 A39 0.06086 0.00068 0.000001000.00000 66 A40 0.04981 -0.02613 0.000001000.00000 67 A41 0.05836 0.00176 0.000001000.00000 68 A42 0.07712 0.03872 0.000001000.00000 69 A43 -0.35212 -0.02470 0.000001000.00000 70 A44 -0.01366 -0.00166 0.000001000.00000 71 A45 0.02579 0.01440 0.000001000.00000 72 A46 -0.01190 -0.01255 0.000001000.00000 73 A47 0.00228 0.00354 0.000001000.00000 74 A48 0.00584 -0.00342 0.000001000.00000 75 A49 -0.00811 -0.00009 0.000001000.00000 76 A50 0.00696 -0.02812 0.000001000.00000 77 A51 -0.01235 0.00632 0.000001000.00000 78 D1 0.03163 -0.01353 0.000001000.00000 79 D2 0.00038 0.00639 0.000001000.00000 80 D3 -0.03464 0.00131 0.000001000.00000 81 D4 0.03416 0.00469 0.000001000.00000 82 D5 0.00291 0.02461 0.000001000.00000 83 D6 -0.03211 0.01953 0.000001000.00000 84 D7 0.00734 -0.00977 0.000001000.00000 85 D8 -0.02391 0.01015 0.000001000.00000 86 D9 -0.05893 0.00507 0.000001000.00000 87 D10 -0.00987 -0.00056 0.000001000.00000 88 D11 0.05746 -0.09601 0.000001000.00000 89 D12 -0.05755 0.07489 0.000001000.00000 90 D13 -0.04917 0.08744 0.000001000.00000 91 D14 0.01817 -0.00801 0.000001000.00000 92 D15 -0.09685 0.16290 0.000001000.00000 93 D16 0.03293 -0.05206 0.000001000.00000 94 D17 0.10027 -0.14751 0.000001000.00000 95 D18 -0.01475 0.02340 0.000001000.00000 96 D19 -0.01501 -0.04336 0.000001000.00000 97 D20 -0.03420 -0.05876 0.000001000.00000 98 D21 0.01026 -0.03191 0.000001000.00000 99 D22 -0.00892 -0.04731 0.000001000.00000 100 D23 0.07573 -0.17482 0.000001000.00000 101 D24 0.05655 -0.19021 0.000001000.00000 102 D25 -0.03098 0.04616 0.000001000.00000 103 D26 0.00421 0.06946 0.000001000.00000 104 D27 -0.01525 -0.03557 0.000001000.00000 105 D28 0.01994 -0.01226 0.000001000.00000 106 D29 -0.03386 0.12027 0.000001000.00000 107 D30 0.00133 0.14357 0.000001000.00000 108 D31 -0.03601 -0.00127 0.000001000.00000 109 D32 0.14083 0.00675 0.000001000.00000 110 D33 -0.21816 -0.03663 0.000001000.00000 111 D34 -0.01935 -0.10819 0.000001000.00000 112 D35 0.15749 -0.10017 0.000001000.00000 113 D36 -0.20149 -0.14355 0.000001000.00000 114 D37 -0.03806 0.03703 0.000001000.00000 115 D38 0.13878 0.04506 0.000001000.00000 116 D39 -0.22021 0.00167 0.000001000.00000 117 D40 -0.00532 0.01638 0.000001000.00000 118 D41 -0.00825 0.00677 0.000001000.00000 119 D42 0.01109 -0.00332 0.000001000.00000 120 D43 -0.00454 0.03068 0.000001000.00000 121 D44 -0.00747 0.02107 0.000001000.00000 122 D45 0.01187 0.01098 0.000001000.00000 123 D46 0.01317 0.00476 0.000001000.00000 124 D47 0.01024 -0.00485 0.000001000.00000 125 D48 0.02958 -0.01494 0.000001000.00000 126 D49 0.07323 -0.03642 0.000001000.00000 127 D50 0.08415 0.00128 0.000001000.00000 128 D51 -0.00788 0.04513 0.000001000.00000 129 D52 0.00303 0.08282 0.000001000.00000 130 D53 0.08963 -0.10505 0.000001000.00000 131 D54 0.10055 -0.06735 0.000001000.00000 132 D55 -0.09823 0.01059 0.000001000.00000 133 D56 -0.09882 -0.00861 0.000001000.00000 134 D57 -0.09876 0.04294 0.000001000.00000 135 D58 -0.10354 0.09566 0.000001000.00000 136 D59 -0.10413 0.07646 0.000001000.00000 137 D60 -0.10407 0.12801 0.000001000.00000 138 D61 -0.01017 -0.05508 0.000001000.00000 139 D62 -0.01076 -0.07428 0.000001000.00000 140 D63 -0.01070 -0.02273 0.000001000.00000 141 D64 0.01458 -0.00735 0.000001000.00000 142 D65 0.02031 0.00935 0.000001000.00000 143 D66 -0.08086 0.04307 0.000001000.00000 144 D67 -0.07513 0.05977 0.000001000.00000 145 D68 -0.09212 0.15689 0.000001000.00000 146 D69 -0.08640 0.17358 0.000001000.00000 147 D70 -0.01219 -0.03455 0.000001000.00000 148 D71 -0.02151 -0.07686 0.000001000.00000 149 D72 0.01895 -0.00823 0.000001000.00000 150 D73 0.00963 -0.05054 0.000001000.00000 151 D74 -0.04377 0.03100 0.000001000.00000 152 D75 -0.02914 0.01184 0.000001000.00000 153 D76 -0.00248 -0.01937 0.000001000.00000 154 D77 0.05461 -0.02174 0.000001000.00000 155 D78 -0.12408 -0.02919 0.000001000.00000 156 D79 0.22424 -0.02277 0.000001000.00000 157 D80 0.06130 -0.00264 0.000001000.00000 158 D81 -0.11738 -0.01010 0.000001000.00000 159 D82 0.23094 -0.00367 0.000001000.00000 160 D83 0.05605 0.01371 0.000001000.00000 161 D84 -0.12264 0.00625 0.000001000.00000 162 D85 0.22568 0.01268 0.000001000.00000 163 D86 0.10305 -0.05045 0.000001000.00000 164 D87 -0.00099 0.02756 0.000001000.00000 165 D88 0.01456 0.03998 0.000001000.00000 166 D89 0.02216 0.03363 0.000001000.00000 167 D90 0.00193 0.01731 0.000001000.00000 168 D91 -0.00814 -0.01264 0.000001000.00000 169 D92 -0.01267 -0.02583 0.000001000.00000 RFO step: Lambda0=1.157625076D-05 Lambda=-5.12099863D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01525543 RMS(Int)= 0.00039977 Iteration 2 RMS(Cart)= 0.00039634 RMS(Int)= 0.00013577 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11189 -0.00055 0.00000 -0.04045 -0.04049 4.07141 R2 2.65928 0.00307 0.00000 0.01225 0.01220 2.67148 R3 2.06422 0.00057 0.00000 0.00132 0.00132 2.06553 R4 2.80568 0.00381 0.00000 0.01102 0.01099 2.81668 R5 2.63106 0.00072 0.00000 0.00604 0.00598 2.63705 R6 2.08339 0.00017 0.00000 0.00117 0.00117 2.08455 R7 2.81539 -0.00080 0.00000 0.00111 0.00110 2.81650 R8 4.10673 0.00019 0.00000 -0.02677 -0.02673 4.08000 R9 2.63835 -0.00274 0.00000 -0.00211 -0.00194 2.63642 R10 2.08460 -0.00072 0.00000 -0.00174 -0.00174 2.08286 R11 2.81950 -0.00170 0.00000 -0.00396 -0.00395 2.81555 R12 2.06397 0.00046 0.00000 0.00114 0.00114 2.06511 R13 2.80496 0.00390 0.00000 0.01121 0.01125 2.81621 R14 2.07719 0.00034 0.00000 0.00111 0.00111 2.07830 R15 2.63988 0.00049 0.00000 -0.00767 -0.00755 2.63233 R16 2.07906 -0.00073 0.00000 -0.00310 -0.00310 2.07596 R17 2.12904 -0.00051 0.00000 0.00106 0.00106 2.13010 R18 2.12396 -0.00016 0.00000 -0.00031 -0.00032 2.12365 R19 2.88311 -0.00214 0.00000 0.00311 0.00308 2.88620 R20 7.67297 -0.00083 0.00000 0.05605 0.05599 7.72896 R21 2.12564 0.00004 0.00000 -0.00008 -0.00008 2.12556 R22 2.12070 0.00198 0.00000 0.00168 0.00168 2.12238 R23 2.66404 0.00035 0.00000 0.00082 0.00080 2.66484 R24 2.31668 -0.01060 0.00000 -0.01933 -0.01930 2.29738 R25 2.65728 0.00437 0.00000 0.01038 0.01039 2.66767 R26 2.30339 0.00435 0.00000 0.00625 0.00625 2.30963 A1 1.87834 -0.00085 0.00000 -0.00197 -0.00201 1.87633 A2 1.56124 0.00009 0.00000 0.00521 0.00523 1.56647 A3 1.75912 0.00045 0.00000 0.00387 0.00392 1.76304 A4 2.19939 0.00019 0.00000 -0.00021 -0.00018 2.19922 A5 1.86621 -0.00002 0.00000 -0.00118 -0.00128 1.86493 A6 2.09165 0.00001 0.00000 -0.00249 -0.00246 2.08918 A7 1.62726 0.00020 0.00000 0.00805 0.00803 1.63529 A8 1.71575 -0.00064 0.00000 -0.00010 -0.00014 1.71561 A9 1.73090 0.00001 0.00000 0.00916 0.00929 1.74019 A10 2.09524 0.00052 0.00000 -0.00264 -0.00264 2.09259 A11 2.09703 -0.00146 0.00000 -0.00696 -0.00708 2.08995 A12 2.01728 0.00110 0.00000 0.00254 0.00248 2.01976 A13 1.61174 -0.00023 0.00000 -0.00090 -0.00087 1.61088 A14 1.69719 0.00017 0.00000 -0.00480 -0.00485 1.69234 A15 1.74524 0.00036 0.00000 0.00815 0.00821 1.75345 A16 2.10615 -0.00009 0.00000 -0.00027 -0.00034 2.10581 A17 2.09120 0.00012 0.00000 -0.00249 -0.00240 2.08881 A18 2.02018 -0.00014 0.00000 0.00182 0.00178 2.02195 A19 1.87032 0.00011 0.00000 0.00191 0.00190 1.87223 A20 2.19706 0.00022 0.00000 -0.00197 -0.00191 2.19515 A21 1.87044 -0.00064 0.00000 -0.00293 -0.00309 1.86734 A22 1.57809 -0.00037 0.00000 0.00578 0.00572 1.58381 A23 1.72549 0.00034 0.00000 0.00185 0.00200 1.72749 A24 2.10073 0.00044 0.00000 -0.00002 0.00001 2.10074 A25 2.10886 0.00006 0.00000 0.00013 0.00004 2.10891 A26 2.06435 -0.00072 0.00000 -0.00303 -0.00285 2.06150 A27 2.09776 0.00066 0.00000 0.00312 0.00302 2.10079 A28 2.05709 0.00095 0.00000 0.00212 0.00176 2.05885 A29 2.11337 -0.00088 0.00000 0.00111 0.00012 2.11349 A30 2.10131 -0.00004 0.00000 0.00705 0.00609 2.10740 A31 1.87045 0.00016 0.00000 -0.00473 -0.00480 1.86566 A32 1.92165 -0.00009 0.00000 0.00848 0.00849 1.93014 A33 1.98712 -0.00043 0.00000 -0.00230 -0.00233 1.98479 A34 1.86142 -0.00035 0.00000 -0.00242 -0.00241 1.85901 A35 1.90169 0.00014 0.00000 -0.00507 -0.00505 1.89664 A36 1.91668 0.00056 0.00000 0.00553 0.00549 1.92217 A37 1.61560 -0.00026 0.00000 -0.01537 -0.01537 1.60023 A38 1.97066 0.00168 0.00000 -0.00152 -0.00157 1.96909 A39 1.92200 -0.00026 0.00000 0.00182 0.00181 1.92381 A40 1.89052 -0.00089 0.00000 -0.00298 -0.00297 1.88754 A41 1.92618 -0.00082 0.00000 0.00415 0.00418 1.93037 A42 1.91785 -0.00104 0.00000 -0.00500 -0.00502 1.91283 A43 1.83113 0.00129 0.00000 0.00372 0.00372 1.83486 A44 1.90207 0.00079 0.00000 0.00348 0.00311 1.90518 A45 2.35362 0.00017 0.00000 -0.00014 -0.00004 2.35358 A46 2.02740 -0.00096 0.00000 -0.00351 -0.00332 2.02408 A47 1.90163 0.00003 0.00000 0.00167 0.00131 1.90295 A48 2.35372 -0.00004 0.00000 -0.00115 -0.00109 2.35263 A49 2.02783 0.00001 0.00000 -0.00050 -0.00044 2.02739 A50 1.88438 -0.00016 0.00000 -0.00084 -0.00134 1.88304 A51 0.72607 0.00014 0.00000 -0.00491 -0.00491 0.72116 D1 -0.99261 0.00018 0.00000 0.00276 0.00271 -0.98989 D2 -3.10452 -0.00029 0.00000 0.00383 0.00378 -3.10074 D3 1.12356 -0.00127 0.00000 -0.00109 -0.00112 1.12243 D4 1.23925 0.00022 0.00000 0.00413 0.00412 1.24337 D5 -0.87267 -0.00026 0.00000 0.00520 0.00519 -0.86748 D6 -2.92778 -0.00124 0.00000 0.00028 0.00028 -2.92750 D7 -2.94402 0.00030 0.00000 0.00309 0.00315 -2.94087 D8 1.22725 -0.00018 0.00000 0.00416 0.00422 1.23147 D9 -0.82786 -0.00116 0.00000 -0.00075 -0.00068 -0.82854 D10 -0.04918 0.00000 0.00000 -0.00139 -0.00133 -0.05050 D11 1.75660 -0.00030 0.00000 0.00689 0.00689 1.76348 D12 -1.88733 -0.00017 0.00000 -0.00305 -0.00309 -1.89042 D13 -1.84025 0.00048 0.00000 -0.00660 -0.00656 -1.84681 D14 -0.03448 0.00019 0.00000 0.00167 0.00165 -0.03282 D15 2.60478 0.00031 0.00000 -0.00827 -0.00832 2.59646 D16 1.82839 0.00015 0.00000 0.00165 0.00171 1.83010 D17 -2.64902 -0.00015 0.00000 0.00993 0.00993 -2.63910 D18 -0.00977 -0.00003 0.00000 -0.00001 -0.00004 -0.00982 D19 1.97115 -0.00073 0.00000 -0.03214 -0.03223 1.93892 D20 -1.15435 -0.00107 0.00000 -0.01775 -0.01782 -1.17216 D21 0.01043 0.00002 0.00000 -0.03117 -0.03120 -0.02077 D22 -3.11507 -0.00032 0.00000 -0.01677 -0.01679 -3.13185 D23 -2.64297 -0.00036 0.00000 -0.02431 -0.02435 -2.66731 D24 0.51472 -0.00070 0.00000 -0.00992 -0.00993 0.50479 D25 -1.78443 0.00040 0.00000 -0.00802 -0.00801 -1.79244 D26 1.19020 0.00051 0.00000 -0.00629 -0.00626 1.18394 D27 -0.01245 -0.00013 0.00000 -0.00376 -0.00382 -0.01627 D28 2.96218 -0.00002 0.00000 -0.00203 -0.00207 2.96011 D29 2.70871 0.00054 0.00000 -0.02233 -0.02236 2.68635 D30 -0.59984 0.00065 0.00000 -0.02060 -0.02061 -0.62045 D31 -1.15072 -0.00045 0.00000 -0.00034 -0.00032 -1.15104 D32 1.01104 -0.00050 0.00000 0.00535 0.00537 1.01641 D33 3.00437 0.00040 0.00000 0.00909 0.00911 3.01349 D34 0.58068 -0.00058 0.00000 0.01303 0.01299 0.59367 D35 2.74243 -0.00063 0.00000 0.01872 0.01869 2.76112 D36 -1.54742 0.00027 0.00000 0.02246 0.02243 -1.52499 D37 -2.96339 -0.00004 0.00000 -0.00582 -0.00587 -2.96926 D38 -0.80164 -0.00009 0.00000 -0.00013 -0.00017 -0.80181 D39 1.19170 0.00081 0.00000 0.00361 0.00357 1.19527 D40 1.08046 0.00015 0.00000 0.00097 0.00109 1.08155 D41 -1.15361 0.00003 0.00000 0.00031 0.00036 -1.15325 D42 3.02041 -0.00038 0.00000 -0.00094 -0.00094 3.01947 D43 -3.08521 0.00003 0.00000 -0.00007 -0.00001 -3.08522 D44 0.96390 -0.00009 0.00000 -0.00073 -0.00073 0.96317 D45 -1.14526 -0.00050 0.00000 -0.00197 -0.00203 -1.14730 D46 -1.02847 0.00002 0.00000 0.00248 0.00248 -1.02599 D47 3.02064 -0.00010 0.00000 0.00182 0.00176 3.02240 D48 0.91148 -0.00051 0.00000 0.00057 0.00046 0.91193 D49 -1.20214 -0.00030 0.00000 -0.00220 -0.00227 -1.20441 D50 1.77825 -0.00012 0.00000 0.07052 0.07040 1.84865 D51 -2.94477 -0.00034 0.00000 0.00400 0.00398 -2.94079 D52 0.03562 -0.00016 0.00000 0.07673 0.07666 0.11228 D53 0.59425 0.00001 0.00000 0.00633 0.00635 0.60061 D54 -2.70854 0.00018 0.00000 0.07905 0.07903 -2.62951 D55 -3.02002 -0.00025 0.00000 -0.01949 -0.01946 -3.03948 D56 -1.00201 -0.00062 0.00000 -0.02058 -0.02060 -1.02261 D57 1.15904 -0.00027 0.00000 -0.00840 -0.00841 1.15062 D58 1.54291 -0.00022 0.00000 -0.02271 -0.02276 1.52015 D59 -2.72227 -0.00060 0.00000 -0.02380 -0.02390 -2.74617 D60 -0.56122 -0.00024 0.00000 -0.01162 -0.01171 -0.57294 D61 -1.22012 0.00010 0.00000 -0.02009 -0.02009 -1.24020 D62 0.79789 -0.00028 0.00000 -0.02119 -0.02123 0.77666 D63 2.95894 0.00008 0.00000 -0.00900 -0.00904 2.94990 D64 0.00606 0.00004 0.00000 0.03132 0.03127 0.03733 D65 -3.13708 0.00010 0.00000 0.05716 0.05716 -3.07992 D66 -1.93380 -0.00003 0.00000 0.02936 0.02932 -1.90448 D67 1.20625 0.00003 0.00000 0.05521 0.05520 1.26146 D68 2.67852 0.00011 0.00000 0.02143 0.02136 2.69987 D69 -0.46462 0.00017 0.00000 0.04727 0.04724 -0.41737 D70 -0.00452 0.00033 0.00000 0.01106 0.01111 0.00659 D71 -2.98607 0.00024 0.00000 -0.06057 -0.06073 -3.04680 D72 2.97121 0.00038 0.00000 0.01249 0.01256 2.98377 D73 -0.01034 0.00029 0.00000 -0.05914 -0.05928 -0.06962 D74 1.68396 -0.00055 0.00000 -0.00720 -0.00707 1.67689 D75 -2.57554 -0.00060 0.00000 -0.00979 -0.00974 -2.58528 D76 -0.51745 -0.00033 0.00000 -0.01425 -0.01421 -0.53166 D77 -0.01198 0.00017 0.00000 0.00166 0.00163 -0.01035 D78 -2.17143 -0.00009 0.00000 -0.00275 -0.00277 -2.17420 D79 2.10066 -0.00058 0.00000 -0.00674 -0.00676 2.09391 D80 -2.09850 0.00014 0.00000 0.01272 0.01269 -2.08581 D81 2.02524 -0.00012 0.00000 0.00830 0.00829 2.03353 D82 0.01414 -0.00060 0.00000 0.00432 0.00431 0.01844 D83 2.15176 0.00017 0.00000 0.01542 0.01541 2.16717 D84 -0.00769 -0.00009 0.00000 0.01101 0.01101 0.00332 D85 -2.01878 -0.00057 0.00000 0.00702 0.00703 -2.01176 D86 -1.41241 0.00024 0.00000 0.02304 0.02308 -1.38933 D87 -0.00662 0.00001 0.00000 0.05081 0.05080 0.04418 D88 3.12226 0.00029 0.00000 0.03947 0.03945 -3.12148 D89 1.99299 -0.00015 0.00000 0.01211 0.01210 2.00509 D90 -1.13164 -0.00052 0.00000 0.02723 0.02721 -1.10444 D91 0.00052 -0.00003 0.00000 -0.05081 -0.05080 -0.05028 D92 -3.13986 -0.00008 0.00000 -0.07122 -0.07126 3.07206 Item Value Threshold Converged? Maximum Force 0.010598 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.082779 0.001800 NO RMS Displacement 0.015284 0.001200 NO Predicted change in Energy=-2.691002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301788 -0.671524 0.714532 2 6 0 0.634205 0.114892 2.488600 3 6 0 1.231215 1.788542 0.449416 4 6 0 0.053184 0.171876 -0.363051 5 1 0 0.126510 -1.653849 0.929754 6 1 0 0.824945 -0.034773 -1.108645 7 6 0 1.918490 0.057159 1.945824 8 1 0 2.614898 -0.745275 2.229821 9 6 0 2.225345 0.915934 0.892871 10 1 0 3.191719 0.846671 0.375052 11 1 0 1.354720 2.349713 -0.491159 12 1 0 0.302728 -0.659988 3.200296 13 6 0 0.264477 2.363294 1.426637 14 1 0 0.737168 3.297509 1.844235 15 1 0 -0.677717 2.687034 0.906677 16 6 0 -0.069877 1.425026 2.584451 17 1 0 -1.180939 1.265079 2.656071 18 1 0 0.220041 1.907700 3.556236 19 6 0 -1.739036 -0.411322 1.011625 20 6 0 -1.168639 0.939179 -0.736302 21 8 0 -2.217596 0.589885 0.141479 22 8 0 -2.537958 -0.838458 1.822336 23 8 0 -1.444101 1.747942 -1.610265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.154495 0.000000 3 C 2.910723 2.704773 0.000000 4 C 1.413687 2.910798 2.159044 0.000000 5 H 1.093034 2.411680 3.647075 2.238301 0.000000 6 H 2.235833 3.605406 2.432507 1.092808 2.695234 7 C 2.641342 1.395466 2.389408 2.970426 2.677898 8 H 3.287643 2.174856 3.391850 3.758528 2.950891 9 C 2.989687 2.391599 1.395131 2.617106 3.318170 10 H 3.824232 3.397567 2.176287 3.294017 3.994471 11 H 3.650422 3.793749 1.102201 2.540352 4.422217 12 H 2.558241 1.103099 3.797990 3.667657 2.484789 13 C 3.168259 2.513917 1.489927 2.837242 4.050107 14 H 4.255453 3.248824 2.113429 3.887097 5.071994 15 H 3.384989 3.292345 2.158795 2.910746 4.414814 16 C 2.818848 1.490426 2.526531 3.205199 3.500866 17 H 2.879742 2.155394 3.310865 3.439949 3.634520 18 H 3.872981 2.127331 3.269404 4.289725 4.426261 19 C 1.490521 2.844404 3.738700 2.332789 2.242953 20 C 2.334676 3.785458 2.808317 1.490275 3.343194 21 O 2.364289 3.723891 3.664137 2.363413 3.339244 22 O 2.501111 3.378669 4.795071 3.537048 2.925912 23 O 3.544485 4.877182 3.376573 2.506269 4.526665 6 7 8 9 10 6 H 0.000000 7 C 3.245623 0.000000 8 H 3.854102 1.099790 0.000000 9 C 2.621265 1.392970 2.167672 0.000000 10 H 2.929150 2.170660 2.511410 1.098550 0.000000 11 H 2.519470 3.393011 4.309377 2.174683 2.526661 12 H 4.385268 2.167646 2.509030 3.391784 4.312574 13 C 3.534474 2.885060 3.979043 2.494947 3.460451 14 H 4.453236 3.450465 4.474220 2.965073 3.766951 15 H 3.705098 3.838796 4.936878 3.400698 4.317649 16 C 4.070710 2.496499 3.470445 2.896319 3.981701 17 H 4.459403 3.401467 4.316432 3.851434 4.949570 18 H 5.089227 2.983732 3.812216 3.478269 4.480690 19 C 3.348332 3.803906 4.533461 4.182347 5.128364 20 C 2.249800 4.183554 5.094156 3.764820 4.500709 21 O 3.348143 4.543860 5.431098 4.517811 5.420441 22 O 4.532734 4.547231 5.169783 5.160509 6.145201 23 O 2.928867 5.177985 6.118648 4.519154 5.122947 11 12 13 14 15 11 H 0.000000 12 H 4.877687 0.000000 13 C 2.206073 3.505362 0.000000 14 H 2.594947 4.205879 1.127201 0.000000 15 H 2.489685 4.174268 1.123786 1.803772 0.000000 16 C 3.513389 2.205761 1.527309 2.169201 2.185649 17 H 4.184621 2.490648 2.192444 2.910152 2.309885 18 H 4.226616 2.593559 2.178241 2.264937 2.904048 19 C 4.410556 3.003484 3.447433 4.536547 3.276771 20 C 2.901214 4.496561 2.959768 3.981581 2.448546 21 O 4.032205 4.155788 3.310181 4.354450 2.711972 22 O 5.538018 3.162297 4.273340 5.275714 4.089991 23 O 3.073748 5.656061 3.538456 4.369515 2.793606 16 17 18 19 20 16 C 0.000000 17 H 1.124798 0.000000 18 H 1.123117 1.784937 0.000000 19 C 2.938035 2.413711 3.961173 0.000000 20 C 3.531392 3.408014 4.614363 2.281328 0.000000 21 O 3.358314 2.802449 4.397644 1.410173 1.411672 22 O 3.434473 2.638463 4.260792 1.215720 3.403184 23 O 4.425879 4.301632 5.430251 3.409357 1.222206 21 22 23 21 O 0.000000 22 O 2.228918 0.000000 23 O 2.237856 4.434945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273550 0.686333 -1.108468 2 6 0 -1.421009 1.325375 0.058557 3 6 0 -1.312107 -1.373435 0.201249 4 6 0 0.301125 -0.726793 -1.079690 5 1 0 -0.071900 1.305465 -1.940370 6 1 0 -0.047011 -1.388893 -1.876341 7 6 0 -2.334007 0.590096 -0.698494 8 1 0 -2.972574 1.082957 -1.446062 9 6 0 -2.275788 -0.799904 -0.628673 10 1 0 -2.912994 -1.421719 -1.272201 11 1 0 -1.097999 -2.453469 0.150931 12 1 0 -1.323544 2.412466 -0.101318 13 6 0 -0.936023 -0.695196 1.473427 14 1 0 -1.659832 -1.051154 2.260813 15 1 0 0.085951 -1.021478 1.808095 16 6 0 -1.003577 0.828871 1.400423 17 1 0 -0.017318 1.283258 1.693672 18 1 0 -1.739028 1.210099 2.158822 19 6 0 1.401066 1.157993 -0.255301 20 6 0 1.452947 -1.122484 -0.220820 21 8 0 2.066736 0.041233 0.290886 22 8 0 1.829523 2.246893 0.074391 23 8 0 1.963638 -2.185958 0.098560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216543 0.8797131 0.6746677 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4968008859 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000533 0.000189 -0.001322 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499331012794E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000172837 0.000054490 0.003381345 2 6 -0.005452144 -0.001752145 0.000374806 3 6 -0.006454081 -0.002457117 -0.004495203 4 6 -0.000168143 0.004887927 0.000557302 5 1 0.000486583 0.000027595 -0.000680350 6 1 -0.000471674 -0.000253282 -0.000193588 7 6 0.003408399 -0.000576899 -0.002244354 8 1 -0.000236132 0.000038073 0.000238270 9 6 0.004909136 0.002095244 0.005688309 10 1 -0.000816326 -0.001898931 -0.002249843 11 1 0.000807409 0.000747886 0.000326877 12 1 -0.000495138 0.000075914 -0.000436656 13 6 -0.000361787 -0.000327129 0.004112327 14 1 -0.000656231 0.000010387 -0.000384907 15 1 0.000287569 -0.000767066 -0.000069647 16 6 -0.000366101 0.000430379 -0.004288370 17 1 0.000221043 0.000106147 -0.001700027 18 1 0.002198899 0.000688856 0.000732512 19 6 0.008382677 0.006374910 -0.004878089 20 6 -0.001128904 -0.000596040 -0.001158735 21 8 0.002090238 -0.000272136 -0.002971974 22 8 -0.007189656 -0.004825495 0.006524968 23 8 0.001177201 -0.001811568 0.003815025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008382677 RMS 0.002849447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009986066 RMS 0.001183675 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08326 0.00129 0.00516 0.00895 0.01332 Eigenvalues --- 0.01652 0.01885 0.02226 0.02353 0.02593 Eigenvalues --- 0.02802 0.03200 0.03411 0.03530 0.03923 Eigenvalues --- 0.04642 0.04942 0.05372 0.05578 0.06124 Eigenvalues --- 0.06791 0.06975 0.07194 0.07439 0.07965 Eigenvalues --- 0.08171 0.08915 0.10274 0.10600 0.11208 Eigenvalues --- 0.11373 0.12205 0.13478 0.15691 0.15797 Eigenvalues --- 0.16114 0.16744 0.20543 0.21811 0.24988 Eigenvalues --- 0.26931 0.27770 0.31271 0.32879 0.33518 Eigenvalues --- 0.34226 0.34239 0.34307 0.34405 0.34509 Eigenvalues --- 0.34783 0.35286 0.35821 0.35864 0.38868 Eigenvalues --- 0.38993 0.40242 0.51379 0.54687 0.69831 Eigenvalues --- 0.84473 0.89619 1.098621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D24 D15 D36 1 0.51028 0.50165 -0.17318 0.16397 -0.15657 D30 D17 D23 D29 D54 1 0.15638 -0.15217 -0.14393 0.13700 -0.13458 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15547 0.51028 -0.00513 -0.08326 2 R2 -0.01458 -0.12876 -0.00023 0.00129 3 R3 0.00853 -0.00306 -0.00062 0.00516 4 R4 -0.00869 0.04601 0.00101 0.00895 5 R5 0.04959 -0.09640 -0.00043 0.01332 6 R6 0.00653 -0.00407 -0.00099 0.01652 7 R7 -0.00370 -0.01169 0.00067 0.01885 8 R8 -0.13776 0.50165 0.00005 0.02226 9 R9 0.03123 -0.10750 -0.00093 0.02353 10 R10 0.00665 -0.00414 -0.00085 0.02593 11 R11 0.02411 -0.02721 -0.00054 0.02802 12 R12 0.00856 -0.00619 0.00045 0.03200 13 R13 -0.00023 0.03192 -0.00125 0.03411 14 R14 0.00126 0.00145 -0.00018 0.03530 15 R15 -0.02481 0.10772 -0.00117 0.03923 16 R16 0.00143 0.00334 -0.00016 0.04642 17 R17 0.00354 -0.00313 0.00134 0.04942 18 R18 0.01026 0.00954 0.00016 0.05372 19 R19 -0.01339 0.00690 -0.00059 0.05578 20 R20 0.39335 0.02649 -0.00002 0.06124 21 R21 0.00386 0.00600 -0.00013 0.06791 22 R22 0.00442 -0.00543 0.00010 0.06975 23 R23 -0.00888 0.00008 0.00024 0.07194 24 R24 -0.01143 -0.04467 0.00037 0.07439 25 R25 -0.01224 0.01282 -0.00098 0.07965 26 R26 -0.00391 0.00469 0.00045 0.08171 27 A1 -0.04599 0.00607 -0.00191 0.08915 28 A2 0.06172 -0.08917 -0.00078 0.10274 29 A3 0.04863 -0.05412 -0.00037 0.10600 30 A4 -0.01050 0.04568 -0.00044 0.11208 31 A5 0.01727 0.01467 -0.00118 0.11373 32 A6 -0.04395 0.01456 0.00145 0.12205 33 A7 0.03083 -0.09030 -0.00114 0.13478 34 A8 -0.00553 -0.02637 -0.00023 0.15691 35 A9 -0.00252 -0.03219 0.00009 0.15797 36 A10 0.02493 0.00612 -0.00087 0.16114 37 A11 -0.07045 0.04052 -0.00186 0.16744 38 A12 0.03513 0.01702 -0.00051 0.20543 39 A13 0.00117 -0.05971 0.00008 0.21811 40 A14 0.07001 -0.03378 0.00033 0.24988 41 A15 0.01670 -0.03673 -0.00227 0.26931 42 A16 -0.00783 0.02797 0.00187 0.27770 43 A17 -0.02096 0.03144 -0.00002 0.31271 44 A18 -0.00498 -0.00833 -0.00140 0.32879 45 A19 0.08491 -0.02804 -0.00071 0.33518 46 A20 -0.01977 0.04140 -0.00028 0.34226 47 A21 -0.01331 0.01292 -0.00011 0.34239 48 A22 0.00538 -0.07369 -0.00037 0.34307 49 A23 0.01679 -0.05908 0.00006 0.34405 50 A24 -0.02206 0.02987 -0.00013 0.34509 51 A25 -0.02645 0.01084 -0.00106 0.34783 52 A26 0.01958 0.01400 -0.00089 0.35286 53 A27 0.01183 -0.02170 -0.00028 0.35821 54 A28 -0.00341 0.01923 -0.00009 0.35864 55 A29 -0.00553 0.01538 0.00019 0.38868 56 A30 0.00936 -0.03668 -0.00096 0.38993 57 A31 0.01024 -0.00489 -0.00010 0.40242 58 A32 0.02032 -0.01087 0.00277 0.51379 59 A33 -0.05413 0.02821 0.00019 0.54687 60 A34 -0.01384 -0.00849 0.00426 0.69831 61 A35 0.02174 -0.02661 0.00780 0.84473 62 A36 0.01780 0.01893 -0.00773 0.89619 63 A37 -0.05073 0.02896 -0.00490 1.09862 64 A38 0.07577 0.00937 0.000001000.00000 65 A39 0.06103 -0.00235 0.000001000.00000 66 A40 0.05197 -0.02648 0.000001000.00000 67 A41 0.05869 -0.00311 0.000001000.00000 68 A42 0.07867 0.04323 0.000001000.00000 69 A43 -0.35587 -0.02289 0.000001000.00000 70 A44 -0.01344 -0.00153 0.000001000.00000 71 A45 0.02591 0.01426 0.000001000.00000 72 A46 -0.01200 -0.01205 0.000001000.00000 73 A47 0.00242 0.00283 0.000001000.00000 74 A48 0.00571 -0.00292 0.000001000.00000 75 A49 -0.00820 0.00025 0.000001000.00000 76 A50 0.00690 -0.02708 0.000001000.00000 77 A51 -0.01208 0.01186 0.000001000.00000 78 D1 0.03102 -0.01388 0.000001000.00000 79 D2 -0.00004 0.00299 0.000001000.00000 80 D3 -0.03464 0.00059 0.000001000.00000 81 D4 0.03314 0.00135 0.000001000.00000 82 D5 0.00208 0.01822 0.000001000.00000 83 D6 -0.03252 0.01582 0.000001000.00000 84 D7 0.00715 -0.00948 0.000001000.00000 85 D8 -0.02391 0.00739 0.000001000.00000 86 D9 -0.05852 0.00499 0.000001000.00000 87 D10 -0.00976 0.00042 0.000001000.00000 88 D11 0.05711 -0.09989 0.000001000.00000 89 D12 -0.05737 0.07275 0.000001000.00000 90 D13 -0.04908 0.09165 0.000001000.00000 91 D14 0.01779 -0.00866 0.000001000.00000 92 D15 -0.09669 0.16397 0.000001000.00000 93 D16 0.03328 -0.05186 0.000001000.00000 94 D17 0.10014 -0.15217 0.000001000.00000 95 D18 -0.01434 0.02046 0.000001000.00000 96 D19 -0.01249 -0.01032 0.000001000.00000 97 D20 -0.03264 -0.03957 0.000001000.00000 98 D21 0.01239 0.00014 0.000001000.00000 99 D22 -0.00776 -0.02911 0.000001000.00000 100 D23 0.07794 -0.14393 0.000001000.00000 101 D24 0.05779 -0.17318 0.000001000.00000 102 D25 -0.03133 0.05312 0.000001000.00000 103 D26 0.00376 0.07251 0.000001000.00000 104 D27 -0.01464 -0.03080 0.000001000.00000 105 D28 0.02045 -0.01141 0.000001000.00000 106 D29 -0.03272 0.13700 0.000001000.00000 107 D30 0.00238 0.15638 0.000001000.00000 108 D31 -0.03544 0.00100 0.000001000.00000 109 D32 0.14306 0.00200 0.000001000.00000 110 D33 -0.21913 -0.04112 0.000001000.00000 111 D34 -0.01979 -0.11445 0.000001000.00000 112 D35 0.15872 -0.11345 0.000001000.00000 113 D36 -0.20347 -0.15657 0.000001000.00000 114 D37 -0.03820 0.04363 0.000001000.00000 115 D38 0.14031 0.04462 0.000001000.00000 116 D39 -0.22188 0.00150 0.000001000.00000 117 D40 -0.00541 0.01466 0.000001000.00000 118 D41 -0.00832 0.00711 0.000001000.00000 119 D42 0.01127 -0.00267 0.000001000.00000 120 D43 -0.00468 0.02896 0.000001000.00000 121 D44 -0.00759 0.02142 0.000001000.00000 122 D45 0.01200 0.01163 0.000001000.00000 123 D46 0.01325 0.00232 0.000001000.00000 124 D47 0.01035 -0.00522 0.000001000.00000 125 D48 0.02994 -0.01501 0.000001000.00000 126 D49 0.07318 -0.03336 0.000001000.00000 127 D50 0.07898 -0.06181 0.000001000.00000 128 D51 -0.00841 0.03856 0.000001000.00000 129 D52 -0.00261 0.01011 0.000001000.00000 130 D53 0.08962 -0.10612 0.000001000.00000 131 D54 0.09542 -0.13458 0.000001000.00000 132 D55 -0.09623 0.03042 0.000001000.00000 133 D56 -0.09641 0.01199 0.000001000.00000 134 D57 -0.09768 0.04994 0.000001000.00000 135 D58 -0.10197 0.11467 0.000001000.00000 136 D59 -0.10215 0.09624 0.000001000.00000 137 D60 -0.10342 0.13419 0.000001000.00000 138 D61 -0.00808 -0.03084 0.000001000.00000 139 D62 -0.00826 -0.04928 0.000001000.00000 140 D63 -0.00953 -0.01133 0.000001000.00000 141 D64 0.01203 -0.03464 0.000001000.00000 142 D65 0.01604 -0.04305 0.000001000.00000 143 D66 -0.08276 0.01505 0.000001000.00000 144 D67 -0.07875 0.00664 0.000001000.00000 145 D68 -0.09438 0.13120 0.000001000.00000 146 D69 -0.09038 0.12279 0.000001000.00000 147 D70 -0.01242 -0.04326 0.000001000.00000 148 D71 -0.01741 -0.01766 0.000001000.00000 149 D72 0.01873 -0.02079 0.000001000.00000 150 D73 0.01374 0.00481 0.000001000.00000 151 D74 -0.04262 0.03515 0.000001000.00000 152 D75 -0.02787 0.01904 0.000001000.00000 153 D76 -0.00054 -0.00743 0.000001000.00000 154 D77 0.05415 -0.02361 0.000001000.00000 155 D78 -0.12638 -0.02506 0.000001000.00000 156 D79 0.22535 -0.02085 0.000001000.00000 157 D80 0.06030 -0.01685 0.000001000.00000 158 D81 -0.12023 -0.01831 0.000001000.00000 159 D82 0.23150 -0.01409 0.000001000.00000 160 D83 0.05449 -0.00188 0.000001000.00000 161 D84 -0.12605 -0.00334 0.000001000.00000 162 D85 0.22569 0.00088 0.000001000.00000 163 D86 0.10058 -0.06773 0.000001000.00000 164 D87 -0.00473 -0.02290 0.000001000.00000 165 D88 0.01192 0.00064 0.000001000.00000 166 D89 0.02067 0.02068 0.000001000.00000 167 D90 -0.00054 -0.01023 0.000001000.00000 168 D91 -0.00471 0.03581 0.000001000.00000 169 D92 -0.00769 0.04240 0.000001000.00000 RFO step: Lambda0=3.147075231D-04 Lambda=-8.68563041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01253782 RMS(Int)= 0.00025988 Iteration 2 RMS(Cart)= 0.00024930 RMS(Int)= 0.00010087 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07141 -0.00327 0.00000 0.02678 0.02678 4.09818 R2 2.67148 0.00052 0.00000 -0.00547 -0.00549 2.66600 R3 2.06553 0.00003 0.00000 -0.00056 -0.00056 2.06498 R4 2.81668 -0.00150 0.00000 -0.00215 -0.00219 2.81449 R5 2.63705 0.00346 0.00000 -0.00300 -0.00304 2.63401 R6 2.08455 -0.00019 0.00000 -0.00072 -0.00072 2.08384 R7 2.81650 -0.00047 0.00000 -0.00049 -0.00049 2.81601 R8 4.08000 -0.00324 0.00000 0.01507 0.01505 4.09506 R9 2.63642 0.00370 0.00000 -0.00198 -0.00185 2.63456 R10 2.08286 0.00019 0.00000 0.00038 0.00038 2.08324 R11 2.81555 0.00037 0.00000 -0.00040 -0.00038 2.81518 R12 2.06511 -0.00015 0.00000 -0.00039 -0.00039 2.06471 R13 2.81621 -0.00257 0.00000 -0.00342 -0.00341 2.81280 R14 2.07830 -0.00012 0.00000 -0.00032 -0.00032 2.07798 R15 2.63233 -0.00048 0.00000 0.00615 0.00623 2.63856 R16 2.07596 0.00046 0.00000 0.00127 0.00127 2.07723 R17 2.13010 -0.00041 0.00000 -0.00133 -0.00133 2.12877 R18 2.12365 -0.00052 0.00000 0.00079 0.00083 2.12448 R19 2.88620 -0.00367 0.00000 -0.00301 -0.00304 2.88316 R20 7.72896 0.00056 0.00000 -0.06997 -0.06999 7.65898 R21 2.12556 -0.00034 0.00000 -0.00010 -0.00010 2.12546 R22 2.12238 0.00150 0.00000 0.00022 0.00022 2.12260 R23 2.66484 -0.00030 0.00000 -0.00070 -0.00072 2.66412 R24 2.29738 0.00999 0.00000 0.00775 0.00773 2.30511 R25 2.66767 -0.00295 0.00000 -0.00396 -0.00398 2.66370 R26 2.30963 -0.00419 0.00000 -0.00271 -0.00271 2.30693 A1 1.87633 0.00033 0.00000 0.00183 0.00180 1.87814 A2 1.56647 -0.00001 0.00000 -0.00911 -0.00907 1.55740 A3 1.76304 -0.00022 0.00000 -0.00518 -0.00515 1.75789 A4 2.19922 0.00012 0.00000 0.00059 0.00059 2.19980 A5 1.86493 -0.00057 0.00000 0.00031 0.00022 1.86515 A6 2.08918 0.00043 0.00000 0.00619 0.00617 2.09536 A7 1.63529 0.00053 0.00000 -0.00772 -0.00776 1.62752 A8 1.71561 -0.00005 0.00000 -0.00405 -0.00405 1.71156 A9 1.74019 -0.00069 0.00000 -0.00468 -0.00460 1.73558 A10 2.09259 0.00006 0.00000 0.00414 0.00411 2.09670 A11 2.08995 -0.00057 0.00000 0.00198 0.00190 2.09185 A12 2.01976 0.00058 0.00000 0.00093 0.00088 2.02064 A13 1.61088 0.00068 0.00000 0.00271 0.00273 1.61361 A14 1.69234 0.00011 0.00000 0.00445 0.00443 1.69677 A15 1.75345 -0.00029 0.00000 -0.00822 -0.00819 1.74526 A16 2.10581 -0.00022 0.00000 -0.00131 -0.00137 2.10444 A17 2.08881 -0.00027 0.00000 0.00226 0.00234 2.09114 A18 2.02195 0.00028 0.00000 -0.00060 -0.00062 2.02133 A19 1.87223 0.00010 0.00000 -0.00158 -0.00159 1.87064 A20 2.19515 0.00017 0.00000 0.00201 0.00204 2.19720 A21 1.86734 -0.00004 0.00000 0.00110 0.00101 1.86836 A22 1.58381 0.00013 0.00000 -0.00605 -0.00608 1.57773 A23 1.72749 -0.00021 0.00000 0.00087 0.00094 1.72843 A24 2.10074 -0.00016 0.00000 0.00066 0.00068 2.10142 A25 2.10891 -0.00005 0.00000 -0.00049 -0.00055 2.10836 A26 2.06150 -0.00064 0.00000 0.00139 0.00153 2.06303 A27 2.10079 0.00067 0.00000 -0.00106 -0.00113 2.09966 A28 2.05885 -0.00051 0.00000 0.00041 0.00010 2.05895 A29 2.11349 -0.00011 0.00000 -0.00229 -0.00306 2.11043 A30 2.10740 0.00050 0.00000 -0.00314 -0.00390 2.10350 A31 1.86566 -0.00018 0.00000 0.00539 0.00532 1.87098 A32 1.93014 0.00025 0.00000 -0.00549 -0.00543 1.92472 A33 1.98479 -0.00010 0.00000 0.00147 0.00142 1.98622 A34 1.85901 -0.00003 0.00000 -0.00036 -0.00036 1.85866 A35 1.89664 0.00070 0.00000 0.00504 0.00508 1.90171 A36 1.92217 -0.00060 0.00000 -0.00557 -0.00562 1.91655 A37 1.60023 0.00071 0.00000 0.02043 0.02046 1.62069 A38 1.96909 0.00161 0.00000 0.00281 0.00276 1.97185 A39 1.92381 -0.00014 0.00000 -0.00372 -0.00372 1.92009 A40 1.88754 -0.00081 0.00000 -0.00433 -0.00432 1.88323 A41 1.93037 -0.00141 0.00000 -0.00508 -0.00506 1.92531 A42 1.91283 -0.00047 0.00000 0.00562 0.00562 1.91845 A43 1.83486 0.00119 0.00000 0.00496 0.00495 1.83981 A44 1.90518 -0.00022 0.00000 -0.00033 -0.00059 1.90459 A45 2.35358 -0.00058 0.00000 0.00042 0.00052 2.35410 A46 2.02408 0.00082 0.00000 0.00041 0.00040 2.02447 A47 1.90295 0.00064 0.00000 0.00069 0.00048 1.90342 A48 2.35263 -0.00016 0.00000 -0.00009 -0.00006 2.35256 A49 2.02739 -0.00047 0.00000 -0.00023 -0.00020 2.02719 A50 1.88304 0.00021 0.00000 0.00036 0.00007 1.88311 A51 0.72116 -0.00083 0.00000 -0.00037 -0.00038 0.72078 D1 -0.98989 -0.00042 0.00000 -0.00187 -0.00190 -0.99179 D2 -3.10074 -0.00059 0.00000 -0.00384 -0.00388 -3.10462 D3 1.12243 -0.00100 0.00000 -0.00251 -0.00255 1.11988 D4 1.24337 -0.00022 0.00000 -0.00441 -0.00442 1.23895 D5 -0.86748 -0.00039 0.00000 -0.00638 -0.00640 -0.87388 D6 -2.92750 -0.00081 0.00000 -0.00505 -0.00507 -2.93256 D7 -2.94087 0.00019 0.00000 -0.00066 -0.00060 -2.94147 D8 1.23147 0.00002 0.00000 -0.00263 -0.00258 1.22890 D9 -0.82854 -0.00040 0.00000 -0.00130 -0.00125 -0.82979 D10 -0.05050 -0.00003 0.00000 0.00095 0.00100 -0.04951 D11 1.76348 0.00030 0.00000 -0.00739 -0.00737 1.75612 D12 -1.89042 0.00018 0.00000 0.00016 0.00017 -1.89025 D13 -1.84681 -0.00034 0.00000 0.01128 0.01129 -1.83552 D14 -0.03282 0.00000 0.00000 0.00294 0.00292 -0.02990 D15 2.59646 -0.00012 0.00000 0.01049 0.01047 2.60692 D16 1.83010 -0.00039 0.00000 -0.00401 -0.00397 1.82613 D17 -2.63910 -0.00005 0.00000 -0.01234 -0.01233 -2.65143 D18 -0.00982 -0.00018 0.00000 -0.00479 -0.00479 -0.01461 D19 1.93892 0.00051 0.00000 0.02847 0.02841 1.96733 D20 -1.17216 -0.00016 0.00000 0.00643 0.00637 -1.16579 D21 -0.02077 0.00044 0.00000 0.02847 0.02845 0.00768 D22 -3.13185 -0.00024 0.00000 0.00643 0.00641 -3.12544 D23 -2.66731 0.00048 0.00000 0.01623 0.01619 -2.65113 D24 0.50479 -0.00020 0.00000 -0.00581 -0.00585 0.49894 D25 -1.79244 -0.00017 0.00000 0.01003 0.01006 -1.78238 D26 1.18394 -0.00024 0.00000 0.00892 0.00894 1.19288 D27 -0.01627 0.00010 0.00000 0.00143 0.00139 -0.01488 D28 2.96011 0.00003 0.00000 0.00031 0.00028 2.96039 D29 2.68635 0.00043 0.00000 0.01976 0.01974 2.70609 D30 -0.62045 0.00036 0.00000 0.01864 0.01863 -0.60182 D31 -1.15104 0.00028 0.00000 0.00938 0.00939 -1.14165 D32 1.01641 -0.00050 0.00000 0.00197 0.00198 1.01839 D33 3.01349 0.00040 0.00000 0.00351 0.00353 3.01702 D34 0.59367 0.00033 0.00000 -0.00207 -0.00209 0.59158 D35 2.76112 -0.00044 0.00000 -0.00949 -0.00950 2.75161 D36 -1.52499 0.00045 0.00000 -0.00794 -0.00795 -1.53294 D37 -2.96926 0.00054 0.00000 0.01629 0.01626 -2.95300 D38 -0.80181 -0.00024 0.00000 0.00887 0.00885 -0.79296 D39 1.19527 0.00066 0.00000 0.01042 0.01040 1.20567 D40 1.08155 0.00023 0.00000 -0.00183 -0.00173 1.07982 D41 -1.15325 -0.00004 0.00000 -0.00113 -0.00109 -1.15434 D42 3.01947 0.00013 0.00000 -0.00074 -0.00072 3.01875 D43 -3.08522 0.00014 0.00000 -0.00216 -0.00211 -3.08732 D44 0.96317 -0.00013 0.00000 -0.00147 -0.00147 0.96170 D45 -1.14730 0.00004 0.00000 -0.00108 -0.00110 -1.14839 D46 -1.02599 0.00039 0.00000 -0.00351 -0.00350 -1.02949 D47 3.02240 0.00012 0.00000 -0.00282 -0.00286 3.01954 D48 0.91193 0.00029 0.00000 -0.00243 -0.00249 0.90945 D49 -1.20441 0.00066 0.00000 0.00658 0.00652 -1.19790 D50 1.84865 -0.00089 0.00000 -0.05793 -0.05796 1.79069 D51 -2.94079 0.00015 0.00000 -0.00010 -0.00013 -2.94092 D52 0.11228 -0.00140 0.00000 -0.06461 -0.06461 0.04767 D53 0.60061 0.00068 0.00000 -0.00098 -0.00098 0.59963 D54 -2.62951 -0.00087 0.00000 -0.06549 -0.06546 -2.69497 D55 -3.03948 0.00042 0.00000 0.02558 0.02560 -3.01388 D56 -1.02261 0.00042 0.00000 0.02535 0.02535 -0.99727 D57 1.15062 -0.00026 0.00000 0.01472 0.01471 1.16533 D58 1.52015 -0.00013 0.00000 0.02672 0.02669 1.54684 D59 -2.74617 -0.00014 0.00000 0.02650 0.02644 -2.71973 D60 -0.57294 -0.00082 0.00000 0.01586 0.01580 -0.55713 D61 -1.24020 0.00048 0.00000 0.02608 0.02609 -1.21411 D62 0.77666 0.00047 0.00000 0.02585 0.02584 0.80250 D63 2.94990 -0.00021 0.00000 0.01522 0.01520 2.96510 D64 0.03733 -0.00010 0.00000 -0.02027 -0.02030 0.01704 D65 -3.07992 -0.00051 0.00000 -0.04029 -0.04029 -3.12021 D66 -1.90448 -0.00011 0.00000 -0.01922 -0.01923 -1.92372 D67 1.26146 -0.00053 0.00000 -0.03923 -0.03923 1.22222 D68 2.69987 -0.00010 0.00000 -0.01275 -0.01278 2.68710 D69 -0.41737 -0.00051 0.00000 -0.03277 -0.03278 -0.45015 D70 0.00659 -0.00040 0.00000 -0.01598 -0.01596 -0.00937 D71 -3.04680 0.00118 0.00000 0.04825 0.04821 -2.99859 D72 2.98377 -0.00054 0.00000 -0.01703 -0.01702 2.96675 D73 -0.06962 0.00103 0.00000 0.04720 0.04715 -0.02246 D74 1.67689 0.00102 0.00000 0.00461 0.00474 1.68163 D75 -2.58528 0.00091 0.00000 0.00800 0.00808 -2.57721 D76 -0.53166 0.00141 0.00000 0.01085 0.01094 -0.52071 D77 -0.01035 0.00012 0.00000 -0.01333 -0.01338 -0.02373 D78 -2.17420 0.00019 0.00000 -0.00666 -0.00669 -2.18089 D79 2.09391 -0.00016 0.00000 -0.01305 -0.01308 2.08082 D80 -2.08581 -0.00007 0.00000 -0.02453 -0.02455 -2.11036 D81 2.03353 0.00001 0.00000 -0.01786 -0.01786 2.01566 D82 0.01844 -0.00035 0.00000 -0.02425 -0.02425 -0.00581 D83 2.16717 -0.00010 0.00000 -0.02390 -0.02389 2.14328 D84 0.00332 -0.00002 0.00000 -0.01723 -0.01721 -0.01388 D85 -2.01176 -0.00038 0.00000 -0.02362 -0.02359 -2.03535 D86 -1.38933 0.00049 0.00000 -0.01589 -0.01594 -1.40526 D87 0.04418 -0.00050 0.00000 -0.04118 -0.04117 0.00301 D88 -3.12148 0.00001 0.00000 -0.02380 -0.02378 3.13793 D89 2.00509 0.00074 0.00000 0.00095 0.00088 2.00597 D90 -1.10444 0.00004 0.00000 -0.02220 -0.02228 -1.12672 D91 -0.05028 0.00036 0.00000 0.03812 0.03812 -0.01216 D92 3.07206 0.00069 0.00000 0.05394 0.05393 3.12600 Item Value Threshold Converged? Maximum Force 0.009986 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.058669 0.001800 NO RMS Displacement 0.012532 0.001200 NO Predicted change in Energy=-2.965201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300795 -0.670131 0.710690 2 6 0 0.639078 0.118563 2.498904 3 6 0 1.236056 1.792538 0.454540 4 6 0 0.053227 0.171987 -0.364400 5 1 0 0.133797 -1.648143 0.931372 6 1 0 0.829041 -0.029137 -1.106988 7 6 0 1.918728 0.055619 1.949932 8 1 0 2.609455 -0.755121 2.223364 9 6 0 2.229687 0.921962 0.900019 10 1 0 3.175826 0.816188 0.350546 11 1 0 1.364815 2.357655 -0.483201 12 1 0 0.301371 -0.657154 3.206158 13 6 0 0.259315 2.360627 1.425386 14 1 0 0.708073 3.310404 1.832241 15 1 0 -0.688145 2.655988 0.897216 16 6 0 -0.066125 1.428254 2.588373 17 1 0 -1.176577 1.263562 2.657802 18 1 0 0.225279 1.911647 3.559490 19 6 0 -1.735221 -0.406081 1.012188 20 6 0 -1.166589 0.938739 -0.738150 21 8 0 -2.222441 0.570882 0.120183 22 8 0 -2.534746 -0.829022 1.830613 23 8 0 -1.431116 1.772421 -1.589788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168665 0.000000 3 C 2.914149 2.708874 0.000000 4 C 1.410784 2.923112 2.167010 0.000000 5 H 1.092739 2.415309 3.644260 2.235708 0.000000 6 H 2.234134 3.613911 2.433625 1.092600 2.694338 7 C 2.643618 1.393856 2.391469 2.974855 2.669503 8 H 3.281000 2.172932 3.391980 3.753712 2.931828 9 C 2.995654 2.394142 1.394150 2.626441 3.316501 10 H 3.798124 3.396647 2.174116 3.267532 3.957807 11 H 3.656108 3.799102 1.102404 2.551768 4.422991 12 H 2.567125 1.102720 3.800793 3.673953 2.486924 13 C 3.163859 2.514659 1.489729 2.834775 4.041044 14 H 4.256801 3.261449 2.116777 3.886350 5.072332 15 H 3.353789 3.281074 2.155008 2.882979 4.382043 16 C 2.825594 1.490170 2.526187 3.211124 3.499977 17 H 2.880522 2.152412 3.309831 3.440590 3.629830 18 H 3.880463 2.123964 3.267503 4.295687 4.425774 19 C 1.489363 2.850065 3.738099 2.329743 2.245546 20 C 2.331780 3.796267 2.814994 1.488472 3.342195 21 O 2.362527 3.748493 3.683129 2.360636 3.336758 22 O 2.503999 3.379007 4.794278 3.538037 2.932697 23 O 3.540606 4.872202 3.360579 2.503246 4.528296 6 7 8 9 10 6 H 0.000000 7 C 3.246438 0.000000 8 H 3.845539 1.099622 0.000000 9 C 2.625733 1.396268 2.169810 0.000000 10 H 2.889010 2.171819 2.509429 1.099222 0.000000 11 H 2.524468 3.395045 4.308596 2.173135 2.520123 12 H 4.390451 2.168407 2.510525 3.395627 4.311351 13 C 3.528240 2.888228 3.983442 2.495623 3.470823 14 H 4.450420 3.474646 4.505189 2.981443 3.808719 15 H 3.678122 3.829610 4.926307 3.394200 4.314393 16 C 4.071977 2.496271 3.472619 2.894412 3.986570 17 H 4.457266 3.397222 4.312524 3.848263 4.946412 18 H 5.089910 2.983837 3.818531 3.474178 4.494784 19 C 3.347899 3.800509 4.523824 4.182914 5.103930 20 C 2.248413 4.186271 5.089031 3.770752 4.478487 21 O 3.343279 4.556616 5.434048 4.533524 5.408746 22 O 4.537001 4.542053 5.159701 5.160597 6.124373 23 O 2.930362 5.167057 6.103672 4.508203 5.089518 11 12 13 14 15 11 H 0.000000 12 H 4.881737 0.000000 13 C 2.205640 3.504271 0.000000 14 H 2.588497 4.218361 1.126496 0.000000 15 H 2.491827 4.157795 1.124225 1.803319 0.000000 16 C 3.513679 2.205819 1.525702 2.171084 2.180424 17 H 4.185883 2.484788 2.187278 2.902244 2.297189 18 H 4.223840 2.594103 2.181087 2.274423 2.911373 19 C 4.414142 3.004039 3.435633 4.522658 3.238186 20 C 2.913130 4.501038 2.955648 3.968132 2.419148 21 O 4.052781 4.171443 3.326537 4.361655 2.702871 22 O 5.542131 3.156773 4.259676 5.258395 4.052956 23 O 3.063375 5.648490 3.506397 4.318774 2.741876 16 17 18 19 20 16 C 0.000000 17 H 1.124744 0.000000 18 H 1.123234 1.788367 0.000000 19 C 2.938541 2.409945 3.962849 0.000000 20 C 3.537853 3.411466 4.620991 2.279378 0.000000 21 O 3.387734 2.830750 4.429200 1.409791 1.409567 22 O 3.429808 2.628263 4.256526 1.219811 3.405198 23 O 4.408932 4.285528 5.410924 3.407144 1.220774 21 22 23 21 O 0.000000 22 O 2.232226 0.000000 23 O 2.234702 4.436739 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275111 0.684868 -1.110572 2 6 0 -1.429391 1.327988 0.065939 3 6 0 -1.314277 -1.375014 0.202057 4 6 0 0.304723 -0.725346 -1.083517 5 1 0 -0.080308 1.304708 -1.937345 6 1 0 -0.048601 -1.388756 -1.876501 7 6 0 -2.334350 0.592172 -0.697251 8 1 0 -2.963465 1.083645 -1.453450 9 6 0 -2.280016 -0.801090 -0.623542 10 1 0 -2.880400 -1.420028 -1.305263 11 1 0 -1.105053 -2.456252 0.152612 12 1 0 -1.326038 2.414294 -0.092958 13 6 0 -0.925806 -0.696432 1.470090 14 1 0 -1.624606 -1.065355 2.272939 15 1 0 0.108771 -1.009967 1.778678 16 6 0 -1.006581 0.825683 1.403671 17 1 0 -0.019788 1.281980 1.691909 18 1 0 -1.743229 1.203305 2.162885 19 6 0 1.397598 1.157159 -0.253154 20 6 0 1.456172 -1.121322 -0.227410 21 8 0 2.085461 0.040405 0.263777 22 8 0 1.821401 2.249761 0.085300 23 8 0 1.946091 -2.185112 0.116999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211119 0.8799598 0.6746344 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4983764754 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000315 -0.000432 -0.000195 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502482850693E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361021 -0.000234663 0.000762944 2 6 -0.001514167 -0.000245888 0.001259223 3 6 -0.001718020 -0.000530244 -0.001179457 4 6 -0.000176928 0.000750728 0.000110977 5 1 0.000370797 0.000142109 -0.000025787 6 1 -0.000064686 0.000050006 -0.000046521 7 6 0.001405696 0.000180067 -0.000742395 8 1 -0.000074425 0.000020746 0.000136347 9 6 0.000875463 0.000045986 0.001493223 10 1 -0.000264052 -0.000451529 -0.000531955 11 1 0.000332524 0.000314054 0.000222921 12 1 -0.000389490 -0.000018675 -0.000421518 13 6 -0.000813208 -0.000165532 0.002965923 14 1 -0.000308517 -0.000107386 -0.000159086 15 1 0.000317492 0.000065276 0.000056212 16 6 -0.000514698 -0.000807291 -0.003728654 17 1 0.000015855 0.000332581 -0.000980223 18 1 0.001927405 0.001038575 0.000433955 19 6 0.001378191 0.000899270 -0.000617095 20 6 0.000024110 0.000012930 -0.000203437 21 8 0.000615719 0.000159543 -0.000133733 22 8 -0.001185675 -0.001147094 0.000824533 23 8 0.000121635 -0.000303570 0.000503603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728654 RMS 0.000890745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740481 RMS 0.000400967 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08763 0.00231 0.00494 0.00697 0.01326 Eigenvalues --- 0.01555 0.01890 0.02229 0.02353 0.02580 Eigenvalues --- 0.02789 0.03195 0.03349 0.03512 0.03874 Eigenvalues --- 0.04653 0.04867 0.05342 0.05502 0.06122 Eigenvalues --- 0.06804 0.06988 0.07185 0.07465 0.07931 Eigenvalues --- 0.08161 0.08760 0.10275 0.10603 0.11197 Eigenvalues --- 0.11308 0.12208 0.13435 0.15636 0.15729 Eigenvalues --- 0.16064 0.16670 0.20553 0.21815 0.24998 Eigenvalues --- 0.26939 0.27732 0.31266 0.32983 0.33522 Eigenvalues --- 0.34223 0.34239 0.34306 0.34410 0.34509 Eigenvalues --- 0.34778 0.35282 0.35822 0.35865 0.38841 Eigenvalues --- 0.38986 0.40227 0.51660 0.54713 0.69771 Eigenvalues --- 0.85098 0.90131 1.092571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D36 D15 D30 1 0.51225 0.50965 -0.17878 0.15935 0.15327 D24 D23 D17 D34 D29 1 -0.14608 -0.14042 -0.13996 -0.13483 0.13458 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15569 0.51225 -0.00131 -0.08763 2 R2 -0.01554 -0.12957 -0.00031 0.00231 3 R3 0.00850 -0.00293 0.00026 0.00494 4 R4 -0.00895 0.04318 0.00026 0.00697 5 R5 0.04986 -0.09686 -0.00014 0.01326 6 R6 0.00657 -0.00412 -0.00031 0.01555 7 R7 -0.00331 -0.01295 0.00011 0.01890 8 R8 -0.13672 0.50965 -0.00015 0.02229 9 R9 0.03080 -0.10680 -0.00004 0.02353 10 R10 0.00662 -0.00404 -0.00012 0.02580 11 R11 0.02358 -0.02371 -0.00006 0.02789 12 R12 0.00852 -0.00617 0.00005 0.03195 13 R13 0.00003 0.03108 0.00033 0.03349 14 R14 0.00134 0.00132 0.00016 0.03512 15 R15 -0.02546 0.10582 -0.00017 0.03874 16 R16 0.00139 0.00333 -0.00005 0.04653 17 R17 0.00373 -0.00311 0.00035 0.04867 18 R18 0.01027 0.00886 0.00008 0.05342 19 R19 -0.01273 0.00513 -0.00021 0.05502 20 R20 0.40192 0.08961 0.00007 0.06122 21 R21 0.00396 0.00619 -0.00013 0.06804 22 R22 0.00448 -0.00527 0.00012 0.06988 23 R23 -0.00887 0.00077 -0.00017 0.07185 24 R24 -0.01188 -0.04775 0.00015 0.07465 25 R25 -0.01167 0.01417 -0.00047 0.07931 26 R26 -0.00377 0.00664 0.00012 0.08161 27 A1 -0.04659 0.00394 -0.00055 0.08760 28 A2 0.06189 -0.07918 -0.00018 0.10275 29 A3 0.04842 -0.04802 -0.00019 0.10603 30 A4 -0.01008 0.04414 -0.00013 0.11197 31 A5 0.01799 0.01586 -0.00044 0.11308 32 A6 -0.04407 0.00521 0.00026 0.12208 33 A7 0.03062 -0.08796 -0.00037 0.13435 34 A8 -0.00598 -0.01933 0.00024 0.15636 35 A9 -0.00262 -0.03707 -0.00013 0.15729 36 A10 0.02535 0.00241 -0.00020 0.16064 37 A11 -0.07025 0.04334 -0.00045 0.16670 38 A12 0.03521 0.01345 0.00010 0.20553 39 A13 0.00015 -0.06561 0.00028 0.21815 40 A14 0.07019 -0.03427 0.00011 0.24998 41 A15 0.01676 -0.03214 -0.00067 0.26939 42 A16 -0.00787 0.03122 0.00030 0.27732 43 A17 -0.02064 0.03048 0.00018 0.31266 44 A18 -0.00485 -0.00996 -0.00043 0.32983 45 A19 0.08581 -0.02705 -0.00028 0.33522 46 A20 -0.01903 0.04005 0.00005 0.34223 47 A21 -0.01349 0.01378 0.00003 0.34239 48 A22 0.00470 -0.07046 -0.00019 0.34306 49 A23 0.01640 -0.06377 0.00010 0.34410 50 A24 -0.02171 0.02902 -0.00003 0.34509 51 A25 -0.02675 0.01172 -0.00018 0.34778 52 A26 0.02010 0.01425 -0.00042 0.35282 53 A27 0.01164 -0.02289 -0.00004 0.35822 54 A28 -0.00331 0.01842 -0.00006 0.35865 55 A29 -0.00538 0.01829 -0.00016 0.38841 56 A30 0.00997 -0.03804 -0.00003 0.38986 57 A31 0.01010 -0.00688 -0.00006 0.40227 58 A32 0.02016 -0.01183 0.00039 0.51660 59 A33 -0.05306 0.02728 -0.00033 0.54713 60 A34 -0.01394 -0.00435 0.00141 0.69771 61 A35 0.02126 -0.02955 0.00081 0.85098 62 A36 0.01757 0.02206 -0.00116 0.90131 63 A37 -0.05272 0.00977 -0.00422 1.09257 64 A38 0.07525 0.00979 0.000001000.00000 65 A39 0.06140 0.00194 0.000001000.00000 66 A40 0.05032 -0.01655 0.000001000.00000 67 A41 0.05780 -0.00224 0.000001000.00000 68 A42 0.07731 0.03902 0.000001000.00000 69 A43 -0.35146 -0.03503 0.000001000.00000 70 A44 -0.01398 -0.00301 0.000001000.00000 71 A45 0.02574 0.01292 0.000001000.00000 72 A46 -0.01164 -0.00988 0.000001000.00000 73 A47 0.00224 0.00034 0.000001000.00000 74 A48 0.00592 -0.00146 0.000001000.00000 75 A49 -0.00817 0.00116 0.000001000.00000 76 A50 0.00699 -0.02617 0.000001000.00000 77 A51 -0.01186 0.01985 0.000001000.00000 78 D1 0.03165 -0.01477 0.000001000.00000 79 D2 0.00055 0.00325 0.000001000.00000 80 D3 -0.03397 0.00352 0.000001000.00000 81 D4 0.03436 0.00255 0.000001000.00000 82 D5 0.00327 0.02058 0.000001000.00000 83 D6 -0.03126 0.02085 0.000001000.00000 84 D7 0.00706 -0.01350 0.000001000.00000 85 D8 -0.02404 0.00453 0.000001000.00000 86 D9 -0.05856 0.00480 0.000001000.00000 87 D10 -0.00977 0.00189 0.000001000.00000 88 D11 0.05733 -0.09417 0.000001000.00000 89 D12 -0.05734 0.07877 0.000001000.00000 90 D13 -0.04914 0.08247 0.000001000.00000 91 D14 0.01795 -0.01359 0.000001000.00000 92 D15 -0.09671 0.15935 0.000001000.00000 93 D16 0.03315 -0.04390 0.000001000.00000 94 D17 0.10024 -0.13996 0.000001000.00000 95 D18 -0.01443 0.03298 0.000001000.00000 96 D19 -0.01501 -0.01942 0.000001000.00000 97 D20 -0.03381 -0.02507 0.000001000.00000 98 D21 0.01050 -0.00950 0.000001000.00000 99 D22 -0.00830 -0.01515 0.000001000.00000 100 D23 0.07630 -0.14042 0.000001000.00000 101 D24 0.05750 -0.14608 0.000001000.00000 102 D25 -0.03096 0.04654 0.000001000.00000 103 D26 0.00414 0.06523 0.000001000.00000 104 D27 -0.01508 -0.02869 0.000001000.00000 105 D28 0.02002 -0.01001 0.000001000.00000 106 D29 -0.03304 0.13458 0.000001000.00000 107 D30 0.00206 0.15327 0.000001000.00000 108 D31 -0.03686 -0.01961 0.000001000.00000 109 D32 0.13907 -0.01400 0.000001000.00000 110 D33 -0.21785 -0.06357 0.000001000.00000 111 D34 -0.02070 -0.13483 0.000001000.00000 112 D35 0.15524 -0.12921 0.000001000.00000 113 D36 -0.20168 -0.17878 0.000001000.00000 114 D37 -0.03879 0.01861 0.000001000.00000 115 D38 0.13715 0.02422 0.000001000.00000 116 D39 -0.21977 -0.02534 0.000001000.00000 117 D40 -0.00538 0.01553 0.000001000.00000 118 D41 -0.00825 0.00724 0.000001000.00000 119 D42 0.01126 -0.00238 0.000001000.00000 120 D43 -0.00444 0.03148 0.000001000.00000 121 D44 -0.00731 0.02318 0.000001000.00000 122 D45 0.01220 0.01357 0.000001000.00000 123 D46 0.01318 0.00436 0.000001000.00000 124 D47 0.01031 -0.00394 0.000001000.00000 125 D48 0.02982 -0.01355 0.000001000.00000 126 D49 0.07312 -0.04418 0.000001000.00000 127 D50 0.08336 -0.05738 0.000001000.00000 128 D51 -0.00799 0.03121 0.000001000.00000 129 D52 0.00225 0.01801 0.000001000.00000 130 D53 0.08911 -0.11552 0.000001000.00000 131 D54 0.09935 -0.12871 0.000001000.00000 132 D55 -0.09907 0.00617 0.000001000.00000 133 D56 -0.09949 -0.00898 0.000001000.00000 134 D57 -0.09992 0.03116 0.000001000.00000 135 D58 -0.10393 0.09516 0.000001000.00000 136 D59 -0.10435 0.08002 0.000001000.00000 137 D60 -0.10478 0.12016 0.000001000.00000 138 D61 -0.01083 -0.05342 0.000001000.00000 139 D62 -0.01125 -0.06857 0.000001000.00000 140 D63 -0.01168 -0.02842 0.000001000.00000 141 D64 0.01387 -0.04607 0.000001000.00000 142 D65 0.01920 -0.05698 0.000001000.00000 143 D66 -0.08176 0.00421 0.000001000.00000 144 D67 -0.07643 -0.00670 0.000001000.00000 145 D68 -0.09248 0.11962 0.000001000.00000 146 D69 -0.08715 0.10872 0.000001000.00000 147 D70 -0.01179 -0.02688 0.000001000.00000 148 D71 -0.02059 -0.01887 0.000001000.00000 149 D72 0.01932 -0.00490 0.000001000.00000 150 D73 0.01052 0.00312 0.000001000.00000 151 D74 -0.04358 0.03539 0.000001000.00000 152 D75 -0.02911 0.01882 0.000001000.00000 153 D76 -0.00254 -0.00708 0.000001000.00000 154 D77 0.05589 0.00243 0.000001000.00000 155 D78 -0.12261 -0.00552 0.000001000.00000 156 D79 0.22532 0.01544 0.000001000.00000 157 D80 0.06238 0.01430 0.000001000.00000 158 D81 -0.11612 0.00635 0.000001000.00000 159 D82 0.23180 0.02731 0.000001000.00000 160 D83 0.05712 0.02404 0.000001000.00000 161 D84 -0.12137 0.01609 0.000001000.00000 162 D85 0.22655 0.03705 0.000001000.00000 163 D86 0.10284 -0.07215 0.000001000.00000 164 D87 -0.00163 -0.01933 0.000001000.00000 165 D88 0.01340 -0.01475 0.000001000.00000 166 D89 0.02177 -0.00400 0.000001000.00000 167 D90 0.00201 -0.00998 0.000001000.00000 168 D91 -0.00742 0.04037 0.000001000.00000 169 D92 -0.01160 0.04899 0.000001000.00000 RFO step: Lambda0=1.952234809D-05 Lambda=-1.19947558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00916951 RMS(Int)= 0.00007141 Iteration 2 RMS(Cart)= 0.00007552 RMS(Int)= 0.00001937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09818 -0.00081 0.00000 0.00976 0.00977 4.10796 R2 2.66600 0.00028 0.00000 -0.00132 -0.00131 2.66469 R3 2.06498 0.00002 0.00000 -0.00035 -0.00035 2.06462 R4 2.81449 -0.00050 0.00000 -0.00279 -0.00280 2.81168 R5 2.63401 0.00098 0.00000 -0.00052 -0.00052 2.63348 R6 2.08384 -0.00014 0.00000 -0.00092 -0.00092 2.08292 R7 2.81601 -0.00042 0.00000 -0.00104 -0.00102 2.81499 R8 4.09506 -0.00060 0.00000 0.00729 0.00729 4.10235 R9 2.63456 0.00100 0.00000 -0.00028 -0.00029 2.63427 R10 2.08324 0.00001 0.00000 -0.00001 -0.00001 2.08323 R11 2.81518 0.00024 0.00000 -0.00267 -0.00266 2.81252 R12 2.06471 -0.00002 0.00000 -0.00037 -0.00037 2.06435 R13 2.81280 -0.00053 0.00000 -0.00190 -0.00190 2.81090 R14 2.07798 -0.00003 0.00000 -0.00008 -0.00008 2.07790 R15 2.63856 -0.00050 0.00000 0.00202 0.00200 2.64057 R16 2.07723 0.00008 0.00000 0.00048 0.00048 2.07771 R17 2.12877 -0.00027 0.00000 -0.00071 -0.00071 2.12805 R18 2.12448 -0.00032 0.00000 -0.00022 -0.00021 2.12426 R19 2.88316 -0.00274 0.00000 -0.00259 -0.00257 2.88059 R20 7.65898 0.00025 0.00000 -0.03129 -0.03130 7.62768 R21 2.12546 -0.00012 0.00000 -0.00108 -0.00108 2.12437 R22 2.12260 0.00132 0.00000 0.00117 0.00117 2.12378 R23 2.66412 -0.00012 0.00000 0.00009 0.00008 2.66420 R24 2.30511 0.00148 0.00000 0.00199 0.00198 2.30709 R25 2.66370 -0.00045 0.00000 -0.00163 -0.00164 2.66206 R26 2.30693 -0.00058 0.00000 -0.00140 -0.00140 2.30553 A1 1.87814 -0.00013 0.00000 0.00208 0.00206 1.88019 A2 1.55740 0.00005 0.00000 -0.00743 -0.00741 1.55000 A3 1.75789 0.00003 0.00000 -0.00625 -0.00624 1.75165 A4 2.19980 0.00011 0.00000 0.00185 0.00184 2.20165 A5 1.86515 -0.00010 0.00000 0.00020 0.00019 1.86534 A6 2.09536 0.00002 0.00000 0.00423 0.00417 2.09952 A7 1.62752 0.00032 0.00000 -0.00517 -0.00517 1.62236 A8 1.71156 -0.00015 0.00000 -0.00692 -0.00690 1.70466 A9 1.73558 -0.00034 0.00000 0.00431 0.00429 1.73988 A10 2.09670 0.00009 0.00000 0.00371 0.00367 2.10037 A11 2.09185 -0.00052 0.00000 -0.00250 -0.00251 2.08935 A12 2.02064 0.00050 0.00000 0.00198 0.00200 2.02264 A13 1.61361 0.00005 0.00000 0.00178 0.00179 1.61540 A14 1.69677 0.00014 0.00000 0.00371 0.00372 1.70049 A15 1.74526 0.00004 0.00000 -0.00544 -0.00544 1.73982 A16 2.10444 -0.00007 0.00000 -0.00177 -0.00178 2.10266 A17 2.09114 -0.00008 0.00000 0.00182 0.00180 2.09294 A18 2.02133 0.00007 0.00000 -0.00011 -0.00009 2.02124 A19 1.87064 0.00006 0.00000 -0.00216 -0.00217 1.86847 A20 2.19720 0.00007 0.00000 0.00221 0.00221 2.19941 A21 1.86836 0.00002 0.00000 0.00046 0.00045 1.86880 A22 1.57773 0.00004 0.00000 -0.00432 -0.00431 1.57341 A23 1.72843 -0.00019 0.00000 0.00118 0.00119 1.72962 A24 2.10142 -0.00005 0.00000 0.00024 0.00023 2.10164 A25 2.10836 0.00004 0.00000 -0.00015 -0.00015 2.10821 A26 2.06303 -0.00042 0.00000 -0.00078 -0.00079 2.06224 A27 2.09966 0.00038 0.00000 0.00055 0.00055 2.10021 A28 2.05895 0.00005 0.00000 0.00126 0.00122 2.06017 A29 2.11043 -0.00013 0.00000 -0.00223 -0.00227 2.10816 A30 2.10350 0.00005 0.00000 -0.00114 -0.00117 2.10233 A31 1.87098 0.00009 0.00000 0.00568 0.00567 1.87665 A32 1.92472 0.00022 0.00000 -0.00315 -0.00311 1.92160 A33 1.98622 -0.00046 0.00000 0.00000 -0.00007 1.98614 A34 1.85866 -0.00014 0.00000 -0.00345 -0.00346 1.85520 A35 1.90171 0.00031 0.00000 0.00181 0.00183 1.90355 A36 1.91655 0.00001 0.00000 -0.00091 -0.00089 1.91566 A37 1.62069 0.00004 0.00000 0.01456 0.01459 1.63528 A38 1.97185 0.00138 0.00000 0.00242 0.00233 1.97418 A39 1.92009 0.00003 0.00000 0.00068 0.00070 1.92080 A40 1.88323 -0.00048 0.00000 -0.00458 -0.00455 1.87867 A41 1.92531 -0.00096 0.00000 -0.00248 -0.00246 1.92285 A42 1.91845 -0.00092 0.00000 -0.00270 -0.00268 1.91577 A43 1.83981 0.00091 0.00000 0.00692 0.00691 1.84672 A44 1.90459 -0.00004 0.00000 -0.00044 -0.00043 1.90415 A45 2.35410 -0.00025 0.00000 -0.00077 -0.00082 2.35328 A46 2.02447 0.00029 0.00000 0.00127 0.00128 2.02575 A47 1.90342 -0.00001 0.00000 -0.00057 -0.00058 1.90285 A48 2.35256 0.00005 0.00000 0.00026 0.00026 2.35283 A49 2.02719 -0.00004 0.00000 0.00031 0.00032 2.02751 A50 1.88311 0.00014 0.00000 0.00024 0.00023 1.88334 A51 0.72078 -0.00009 0.00000 -0.01014 -0.01012 0.71066 D1 -0.99179 -0.00018 0.00000 -0.00529 -0.00530 -0.99710 D2 -3.10462 -0.00030 0.00000 -0.00701 -0.00703 -3.11165 D3 1.11988 -0.00070 0.00000 -0.00832 -0.00836 1.11153 D4 1.23895 -0.00007 0.00000 -0.00574 -0.00575 1.23320 D5 -0.87388 -0.00020 0.00000 -0.00745 -0.00748 -0.88136 D6 -2.93256 -0.00059 0.00000 -0.00877 -0.00880 -2.94137 D7 -2.94147 -0.00003 0.00000 -0.00359 -0.00358 -2.94505 D8 1.22890 -0.00016 0.00000 -0.00530 -0.00531 1.22358 D9 -0.82979 -0.00056 0.00000 -0.00662 -0.00664 -0.83643 D10 -0.04951 -0.00008 0.00000 0.00416 0.00417 -0.04534 D11 1.75612 0.00005 0.00000 -0.00225 -0.00226 1.75386 D12 -1.89025 0.00010 0.00000 0.00353 0.00353 -1.88672 D13 -1.83552 -0.00009 0.00000 0.01144 0.01144 -1.82408 D14 -0.02990 0.00004 0.00000 0.00503 0.00502 -0.02488 D15 2.60692 0.00009 0.00000 0.01081 0.01080 2.61772 D16 1.82613 -0.00015 0.00000 -0.00195 -0.00194 1.82419 D17 -2.65143 -0.00002 0.00000 -0.00836 -0.00837 -2.65980 D18 -0.01461 0.00003 0.00000 -0.00258 -0.00258 -0.01719 D19 1.96733 -0.00020 0.00000 -0.00274 -0.00276 1.96457 D20 -1.16579 -0.00028 0.00000 -0.01318 -0.01319 -1.17898 D21 0.00768 -0.00004 0.00000 -0.00255 -0.00255 0.00513 D22 -3.12544 -0.00011 0.00000 -0.01299 -0.01298 -3.13842 D23 -2.65113 -0.00012 0.00000 -0.01423 -0.01426 -2.66539 D24 0.49894 -0.00020 0.00000 -0.02467 -0.02469 0.47425 D25 -1.78238 -0.00002 0.00000 0.00889 0.00889 -1.77349 D26 1.19288 -0.00002 0.00000 0.00638 0.00638 1.19927 D27 -0.01488 0.00001 0.00000 -0.00167 -0.00168 -0.01656 D28 2.96039 0.00000 0.00000 -0.00417 -0.00419 2.95620 D29 2.70609 0.00029 0.00000 0.00744 0.00745 2.71354 D30 -0.60182 0.00028 0.00000 0.00493 0.00494 -0.59689 D31 -1.14165 -0.00010 0.00000 0.01664 0.01665 -1.12500 D32 1.01839 -0.00033 0.00000 0.01565 0.01566 1.03404 D33 3.01702 0.00050 0.00000 0.02170 0.02171 3.03873 D34 0.59158 -0.00007 0.00000 0.01249 0.01249 0.60407 D35 2.75161 -0.00030 0.00000 0.01151 0.01150 2.76311 D36 -1.53294 0.00053 0.00000 0.01755 0.01755 -1.51539 D37 -2.95300 0.00012 0.00000 0.02168 0.02168 -2.93132 D38 -0.79296 -0.00011 0.00000 0.02070 0.02068 -0.77228 D39 1.20567 0.00072 0.00000 0.02674 0.02674 1.23241 D40 1.07982 0.00009 0.00000 -0.00449 -0.00447 1.07535 D41 -1.15434 -0.00001 0.00000 -0.00461 -0.00461 -1.15895 D42 3.01875 0.00005 0.00000 -0.00415 -0.00415 3.01460 D43 -3.08732 0.00004 0.00000 -0.00550 -0.00548 -3.09281 D44 0.96170 -0.00006 0.00000 -0.00562 -0.00562 0.95608 D45 -1.14839 0.00001 0.00000 -0.00516 -0.00516 -1.15355 D46 -1.02949 0.00016 0.00000 -0.00592 -0.00589 -1.03537 D47 3.01954 0.00005 0.00000 -0.00604 -0.00603 3.01351 D48 0.90945 0.00012 0.00000 -0.00558 -0.00557 0.90388 D49 -1.19790 0.00002 0.00000 0.00409 0.00408 -1.19381 D50 1.79069 -0.00019 0.00000 -0.01157 -0.01157 1.77912 D51 -2.94092 -0.00016 0.00000 -0.00108 -0.00109 -2.94201 D52 0.04767 -0.00037 0.00000 -0.01674 -0.01674 0.03093 D53 0.59963 0.00007 0.00000 -0.00087 -0.00088 0.59875 D54 -2.69497 -0.00013 0.00000 -0.01653 -0.01653 -2.71150 D55 -3.01388 -0.00005 0.00000 0.02298 0.02297 -2.99091 D56 -0.99727 -0.00005 0.00000 0.02042 0.02040 -0.97687 D57 1.16533 -0.00021 0.00000 0.01676 0.01675 1.18208 D58 1.54684 -0.00010 0.00000 0.02369 0.02369 1.57053 D59 -2.71973 -0.00010 0.00000 0.02113 0.02112 -2.69861 D60 -0.55713 -0.00027 0.00000 0.01748 0.01746 -0.53967 D61 -1.21411 0.00015 0.00000 0.02429 0.02429 -1.18982 D62 0.80250 0.00015 0.00000 0.02173 0.02172 0.82422 D63 2.96510 -0.00001 0.00000 0.01807 0.01806 2.98316 D64 0.01704 -0.00002 0.00000 0.00691 0.00690 0.02394 D65 -3.12021 -0.00009 0.00000 0.00605 0.00605 -3.11416 D66 -1.92372 -0.00001 0.00000 0.00866 0.00866 -1.91505 D67 1.22222 -0.00008 0.00000 0.00780 0.00781 1.23003 D68 2.68710 0.00007 0.00000 0.01299 0.01298 2.70008 D69 -0.45015 0.00000 0.00000 0.01213 0.01213 -0.43802 D70 -0.00937 0.00012 0.00000 -0.00940 -0.00940 -0.01878 D71 -2.99859 0.00034 0.00000 0.00629 0.00629 -2.99230 D72 2.96675 0.00008 0.00000 -0.01196 -0.01197 2.95479 D73 -0.02246 0.00030 0.00000 0.00373 0.00373 -0.01874 D74 1.68163 0.00002 0.00000 -0.00060 -0.00056 1.68107 D75 -2.57721 0.00016 0.00000 0.00259 0.00263 -2.57457 D76 -0.52071 0.00045 0.00000 0.00231 0.00240 -0.51832 D77 -0.02373 0.00018 0.00000 -0.02159 -0.02161 -0.04533 D78 -2.18089 -0.00013 0.00000 -0.02235 -0.02236 -2.20325 D79 2.08082 -0.00014 0.00000 -0.02773 -0.02775 2.05308 D80 -2.11036 0.00015 0.00000 -0.03006 -0.03006 -2.14042 D81 2.01566 -0.00017 0.00000 -0.03083 -0.03081 1.98485 D82 -0.00581 -0.00018 0.00000 -0.03620 -0.03620 -0.04201 D83 2.14328 0.00014 0.00000 -0.02644 -0.02645 2.11683 D84 -0.01388 -0.00018 0.00000 -0.02720 -0.02720 -0.04108 D85 -2.03535 -0.00019 0.00000 -0.03258 -0.03259 -2.06794 D86 -1.40526 0.00021 0.00000 -0.00732 -0.00727 -1.41254 D87 0.00301 0.00002 0.00000 0.00688 0.00688 0.00989 D88 3.13793 0.00008 0.00000 0.01510 0.01510 -3.13015 D89 2.00597 0.00012 0.00000 0.01659 0.01657 2.02254 D90 -1.12672 0.00004 0.00000 0.00563 0.00560 -1.12111 D91 -0.01216 0.00000 0.00000 -0.00848 -0.00848 -0.02064 D92 3.12600 0.00005 0.00000 -0.00781 -0.00780 3.11819 Item Value Threshold Converged? Maximum Force 0.002740 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.050656 0.001800 NO RMS Displacement 0.009168 0.001200 NO Predicted change in Energy=-5.168324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299695 -0.670035 0.706035 2 6 0 0.636444 0.118591 2.502498 3 6 0 1.238357 1.793668 0.458542 4 6 0 0.052534 0.173720 -0.367451 5 1 0 0.140896 -1.644051 0.931517 6 1 0 0.830381 -0.021263 -1.109264 7 6 0 1.915194 0.051107 1.952674 8 1 0 2.600228 -0.766561 2.219543 9 6 0 2.230053 0.922508 0.906705 10 1 0 3.172907 0.810104 0.352409 11 1 0 1.374167 2.361963 -0.476271 12 1 0 0.289607 -0.658925 3.202565 13 6 0 0.254702 2.357653 1.422615 14 1 0 0.683193 3.320183 1.820198 15 1 0 -0.695644 2.632249 0.888698 16 6 0 -0.060247 1.432202 2.592214 17 1 0 -1.170352 1.274979 2.674096 18 1 0 0.252085 1.918214 3.556212 19 6 0 -1.731464 -0.404996 1.011939 20 6 0 -1.166890 0.940372 -0.738670 21 8 0 -2.218390 0.577330 0.125613 22 8 0 -2.532275 -0.837871 1.825461 23 8 0 -1.433798 1.771106 -1.591388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173837 0.000000 3 C 2.914908 2.710339 0.000000 4 C 1.410092 2.929266 2.170869 0.000000 5 H 1.092552 2.412562 3.639511 2.235938 0.000000 6 H 2.234567 3.619668 2.432784 1.092406 2.696965 7 C 2.641948 1.393579 2.393127 2.977837 2.657904 8 H 3.272549 2.172557 3.392725 3.750655 2.911583 9 C 2.996012 2.394249 1.393997 2.631681 3.309444 10 H 3.791415 3.396279 2.172819 3.264951 3.943518 11 H 3.659600 3.801318 1.102397 2.558703 4.421648 12 H 2.565164 1.102234 3.800658 3.673489 2.479970 13 C 3.160338 2.515010 1.488319 2.831037 4.033331 14 H 4.257847 3.273822 2.119567 3.883783 5.072224 15 H 3.330949 3.270671 2.151421 2.860428 4.357565 16 C 2.834503 1.489631 2.523804 3.218092 3.501671 17 H 2.900756 2.152020 3.313547 3.458212 3.643718 18 H 3.889345 2.120540 3.253276 4.298629 4.426186 19 C 1.487880 2.846559 3.736336 2.328149 2.246655 20 C 2.330796 3.799015 2.818979 1.487466 3.343512 21 O 2.360974 3.743007 3.679595 2.358624 3.339198 22 O 2.503138 3.378458 4.796992 3.537432 2.931707 23 O 3.538857 4.876127 3.367958 2.501768 4.528577 6 7 8 9 10 6 H 0.000000 7 C 3.249234 0.000000 8 H 3.843018 1.099578 0.000000 9 C 2.629433 1.397329 2.171066 0.000000 10 H 2.883590 2.172272 2.509984 1.099478 0.000000 11 H 2.525104 3.395959 4.307934 2.171910 2.516037 12 H 4.392144 2.170002 2.513342 3.396651 4.312175 13 C 3.521514 2.891081 3.987142 2.495559 3.472199 14 H 4.446198 3.496031 4.531664 2.996013 3.827999 15 H 3.655370 3.822410 4.917909 3.388693 4.309699 16 C 4.075134 2.493752 3.471537 2.888979 3.982086 17 H 4.471799 3.396897 4.311818 3.848462 4.946739 18 H 5.085535 2.970414 3.809000 3.453068 4.474758 19 C 3.348105 3.793564 4.511385 4.179349 5.095517 20 C 2.247481 4.187286 5.084862 3.774493 4.476746 21 O 3.343387 4.549899 5.423068 4.529668 5.401083 22 O 4.537281 4.537229 5.148104 5.159730 6.118399 23 O 2.927718 5.170543 6.102157 4.514907 5.091522 11 12 13 14 15 11 H 0.000000 12 H 4.882199 0.000000 13 C 2.204311 3.502739 0.000000 14 H 2.582518 4.230738 1.126118 0.000000 15 H 2.494055 4.142044 1.124112 1.800593 0.000000 16 C 3.512491 2.206294 1.524340 2.170987 2.178488 17 H 4.192961 2.480069 2.183841 2.889227 2.292417 18 H 4.209144 2.601561 2.178382 2.272689 2.919532 19 C 4.417666 2.991330 3.427205 4.512295 3.211381 20 C 2.923481 4.495829 2.949705 3.954000 2.394337 21 O 4.056309 4.157645 3.311789 4.337516 2.669035 22 O 5.549522 3.145069 4.259213 5.256299 4.036394 23 O 3.078517 5.644215 3.504181 4.303512 2.727135 16 17 18 19 20 16 C 0.000000 17 H 1.124170 0.000000 18 H 1.123856 1.793100 0.000000 19 C 2.943727 2.428976 3.975562 0.000000 20 C 3.544199 3.429132 4.627708 2.278902 0.000000 21 O 3.387109 2.842510 4.435113 1.409835 1.408701 22 O 3.442683 2.653139 4.283009 1.220860 3.406053 23 O 4.416336 4.302313 5.418637 3.406073 1.220035 21 22 23 21 O 0.000000 22 O 2.234011 0.000000 23 O 2.233557 4.437147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274999 0.684194 -1.111341 2 6 0 -1.433281 1.325457 0.070237 3 6 0 -1.312555 -1.379088 0.199852 4 6 0 0.310755 -0.725193 -1.084654 5 1 0 -0.089971 1.304109 -1.933639 6 1 0 -0.042186 -1.391793 -1.874861 7 6 0 -2.332903 0.590099 -0.699173 8 1 0 -2.954403 1.081470 -1.461645 9 6 0 -2.279070 -0.804160 -0.623880 10 1 0 -2.870546 -1.422767 -1.314050 11 1 0 -1.107067 -2.461003 0.149729 12 1 0 -1.322512 2.410646 -0.087923 13 6 0 -0.918306 -0.702622 1.465576 14 1 0 -1.595979 -1.084896 2.279680 15 1 0 0.124907 -1.004208 1.756060 16 6 0 -1.018022 0.817346 1.407542 17 1 0 -0.039884 1.281807 1.709667 18 1 0 -1.772855 1.177639 2.158186 19 6 0 1.390443 1.160957 -0.249792 20 6 0 1.461494 -1.116726 -0.227301 21 8 0 2.078751 0.046821 0.272289 22 8 0 1.814219 2.256903 0.081590 23 8 0 1.958177 -2.177796 0.113173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208507 0.8800480 0.6747851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5404735150 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000735 0.000341 -0.001771 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502974560733E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000266982 0.000039740 -0.000778460 2 6 0.000358348 0.000089256 0.001176806 3 6 0.001034529 -0.000098319 -0.000279537 4 6 0.000169703 -0.001226003 0.000310899 5 1 0.000210517 0.000032327 -0.000102186 6 1 0.000093072 -0.000006362 -0.000015422 7 6 0.000240403 0.000185360 -0.000071952 8 1 0.000044106 0.000142015 0.000128801 9 6 -0.000224916 -0.000062607 -0.000011051 10 1 -0.000138292 -0.000217087 -0.000123674 11 1 0.000118996 0.000121614 0.000047608 12 1 -0.000230176 -0.000063481 -0.000115848 13 6 -0.001503911 0.000398347 0.002446858 14 1 0.000158486 -0.000158381 -0.000064262 15 1 -0.000058306 0.000496353 0.000124693 16 6 -0.000485552 -0.000894912 -0.002772029 17 1 -0.000233857 0.000185732 -0.000652444 18 1 0.001278162 0.000868437 0.000399179 19 6 -0.000904915 -0.000378753 0.000754318 20 6 0.000450127 -0.000185073 0.000356902 21 8 -0.000682742 -0.000275593 0.000528981 22 8 0.000296889 0.000160863 -0.000524020 23 8 -0.000257651 0.000846526 -0.000764159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772029 RMS 0.000663853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788009 RMS 0.000302041 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08895 0.00153 0.00431 0.00684 0.01328 Eigenvalues --- 0.01497 0.01890 0.02223 0.02352 0.02586 Eigenvalues --- 0.02780 0.03194 0.03302 0.03494 0.03852 Eigenvalues --- 0.04664 0.04820 0.05325 0.05498 0.06113 Eigenvalues --- 0.06811 0.06992 0.07177 0.07498 0.07898 Eigenvalues --- 0.08162 0.08700 0.10280 0.10600 0.11183 Eigenvalues --- 0.11272 0.12226 0.13402 0.15579 0.15703 Eigenvalues --- 0.16052 0.16653 0.20538 0.21819 0.24998 Eigenvalues --- 0.26949 0.27714 0.31257 0.33030 0.33518 Eigenvalues --- 0.34219 0.34239 0.34305 0.34412 0.34507 Eigenvalues --- 0.34773 0.35279 0.35822 0.35864 0.38819 Eigenvalues --- 0.38970 0.40228 0.51742 0.54719 0.69706 Eigenvalues --- 0.85241 0.90391 1.086051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D15 D17 1 0.51731 0.50945 -0.16962 0.15143 -0.15013 D30 D24 D23 D54 R2 1 0.15005 -0.13746 -0.13684 -0.13289 -0.13170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15478 0.50945 0.00053 -0.08895 2 R2 -0.01655 -0.13170 0.00026 0.00153 3 R3 0.00847 -0.00272 -0.00020 0.00431 4 R4 -0.00907 0.04333 0.00002 0.00684 5 R5 0.04984 -0.09565 -0.00002 0.01328 6 R6 0.00663 -0.00437 -0.00014 0.01497 7 R7 -0.00299 -0.01296 0.00001 0.01890 8 R8 -0.13521 0.51731 -0.00012 0.02223 9 R9 0.03031 -0.10659 0.00002 0.02352 10 R10 0.00661 -0.00381 0.00016 0.02586 11 R11 0.02314 -0.01814 0.00002 0.02780 12 R12 0.00849 -0.00621 -0.00010 0.03194 13 R13 0.00011 0.03095 0.00008 0.03302 14 R14 0.00140 0.00092 0.00004 0.03494 15 R15 -0.02591 0.10397 0.00000 0.03852 16 R16 0.00141 0.00346 -0.00003 0.04664 17 R17 0.00387 -0.00332 -0.00011 0.04820 18 R18 0.01023 0.00956 0.00009 0.05325 19 R19 -0.01232 0.00045 -0.00010 0.05498 20 R20 0.40726 0.02617 0.00019 0.06113 21 R21 0.00411 0.00643 -0.00011 0.06811 22 R22 0.00448 -0.00308 0.00007 0.06992 23 R23 -0.00875 0.00029 -0.00006 0.07177 24 R24 -0.01185 -0.04847 0.00000 0.07498 25 R25 -0.01128 0.01584 -0.00018 0.07898 26 R26 -0.00371 0.00837 0.00017 0.08162 27 A1 -0.04731 0.00606 0.00000 0.08700 28 A2 0.06208 -0.07719 0.00009 0.10280 29 A3 0.04848 -0.04627 0.00015 0.10600 30 A4 -0.00991 0.04246 0.00001 0.11183 31 A5 0.01865 0.01647 -0.00024 0.11272 32 A6 -0.04398 0.00158 0.00000 0.12226 33 A7 0.03062 -0.08441 0.00010 0.13402 34 A8 -0.00608 -0.01738 0.00010 0.15579 35 A9 -0.00352 -0.03914 -0.00009 0.15703 36 A10 0.02560 0.00142 0.00015 0.16052 37 A11 -0.06957 0.04150 0.00016 0.16653 38 A12 0.03497 0.01356 0.00015 0.20538 39 A13 -0.00061 -0.07011 0.00028 0.21819 40 A14 0.07043 -0.03168 -0.00004 0.24998 41 A15 0.01668 -0.03323 0.00108 0.26949 42 A16 -0.00785 0.03276 -0.00055 0.27714 43 A17 -0.02040 0.03200 -0.00016 0.31257 44 A18 -0.00487 -0.01177 0.00040 0.33030 45 A19 0.08669 -0.02936 0.00026 0.33518 46 A20 -0.01847 0.04033 0.00018 0.34219 47 A21 -0.01368 0.01459 0.00008 0.34239 48 A22 0.00381 -0.06870 0.00008 0.34305 49 A23 0.01627 -0.07135 -0.00002 0.34412 50 A24 -0.02135 0.03073 0.00013 0.34507 51 A25 -0.02703 0.01194 0.00047 0.34773 52 A26 0.02068 0.01411 0.00003 0.35279 53 A27 0.01144 -0.02262 -0.00003 0.35822 54 A28 -0.00335 0.01900 -0.00003 0.35864 55 A29 -0.00520 0.01897 -0.00011 0.38819 56 A30 0.01007 -0.03892 -0.00044 0.38970 57 A31 0.00962 -0.00721 -0.00034 0.40228 58 A32 0.02023 -0.01076 -0.00044 0.51742 59 A33 -0.05182 0.02519 0.00006 0.54719 60 A34 -0.01373 -0.00440 0.00048 0.69706 61 A35 0.02131 -0.02954 -0.00021 0.85241 62 A36 0.01658 0.02365 0.00144 0.90391 63 A37 -0.05453 0.01806 -0.00311 1.08605 64 A38 0.07486 0.01267 0.000001000.00000 65 A39 0.06062 0.00522 0.000001000.00000 66 A40 0.04941 -0.01785 0.000001000.00000 67 A41 0.05681 -0.00350 0.000001000.00000 68 A42 0.07731 0.03609 0.000001000.00000 69 A43 -0.34772 -0.03589 0.000001000.00000 70 A44 -0.01438 -0.00353 0.000001000.00000 71 A45 0.02556 0.01268 0.000001000.00000 72 A46 -0.01120 -0.00916 0.000001000.00000 73 A47 0.00214 -0.00067 0.000001000.00000 74 A48 0.00608 -0.00076 0.000001000.00000 75 A49 -0.00824 0.00146 0.000001000.00000 76 A50 0.00694 -0.02581 0.000001000.00000 77 A51 -0.01100 0.02604 0.000001000.00000 78 D1 0.03250 -0.00241 0.000001000.00000 79 D2 0.00150 0.01452 0.000001000.00000 80 D3 -0.03251 0.01451 0.000001000.00000 81 D4 0.03549 0.01452 0.000001000.00000 82 D5 0.00449 0.03145 0.000001000.00000 83 D6 -0.02952 0.03144 0.000001000.00000 84 D7 0.00713 -0.00320 0.000001000.00000 85 D8 -0.02387 0.01373 0.000001000.00000 86 D9 -0.05788 0.01371 0.000001000.00000 87 D10 -0.00984 -0.01173 0.000001000.00000 88 D11 0.05717 -0.10744 0.000001000.00000 89 D12 -0.05757 0.07424 0.000001000.00000 90 D13 -0.04903 0.06546 0.000001000.00000 91 D14 0.01798 -0.03025 0.000001000.00000 92 D15 -0.09676 0.15143 0.000001000.00000 93 D16 0.03321 -0.05442 0.000001000.00000 94 D17 0.10022 -0.15013 0.000001000.00000 95 D18 -0.01452 0.03156 0.000001000.00000 96 D19 -0.01538 -0.01821 0.000001000.00000 97 D20 -0.03372 -0.01883 0.000001000.00000 98 D21 0.01083 -0.01150 0.000001000.00000 99 D22 -0.00750 -0.01212 0.000001000.00000 100 D23 0.07690 -0.13684 0.000001000.00000 101 D24 0.05857 -0.13746 0.000001000.00000 102 D25 -0.03077 0.04086 0.000001000.00000 103 D26 0.00448 0.06162 0.000001000.00000 104 D27 -0.01518 -0.03035 0.000001000.00000 105 D28 0.02007 -0.00958 0.000001000.00000 106 D29 -0.03217 0.12928 0.000001000.00000 107 D30 0.00309 0.15005 0.000001000.00000 108 D31 -0.03872 -0.01613 0.000001000.00000 109 D32 0.13549 -0.00758 0.000001000.00000 110 D33 -0.21776 -0.05719 0.000001000.00000 111 D34 -0.02305 -0.12857 0.000001000.00000 112 D35 0.15116 -0.12002 0.000001000.00000 113 D36 -0.20208 -0.16962 0.000001000.00000 114 D37 -0.04004 0.02102 0.000001000.00000 115 D38 0.13417 0.02958 0.000001000.00000 116 D39 -0.21908 -0.02003 0.000001000.00000 117 D40 -0.00524 0.02716 0.000001000.00000 118 D41 -0.00798 0.01789 0.000001000.00000 119 D42 0.01142 0.00660 0.000001000.00000 120 D43 -0.00410 0.04375 0.000001000.00000 121 D44 -0.00683 0.03447 0.000001000.00000 122 D45 0.01256 0.02318 0.000001000.00000 123 D46 0.01325 0.01527 0.000001000.00000 124 D47 0.01052 0.00600 0.000001000.00000 125 D48 0.02992 -0.00529 0.000001000.00000 126 D49 0.07313 -0.04747 0.000001000.00000 127 D50 0.08430 -0.05766 0.000001000.00000 128 D51 -0.00772 0.02713 0.000001000.00000 129 D52 0.00344 0.01694 0.000001000.00000 130 D53 0.08865 -0.12270 0.000001000.00000 131 D54 0.09982 -0.13289 0.000001000.00000 132 D55 -0.10168 0.00919 0.000001000.00000 133 D56 -0.10205 -0.00566 0.000001000.00000 134 D57 -0.10261 0.03563 0.000001000.00000 135 D58 -0.10580 0.10400 0.000001000.00000 136 D59 -0.10616 0.08915 0.000001000.00000 137 D60 -0.10672 0.13044 0.000001000.00000 138 D61 -0.01330 -0.04840 0.000001000.00000 139 D62 -0.01367 -0.06325 0.000001000.00000 140 D63 -0.01423 -0.02196 0.000001000.00000 141 D64 0.01370 -0.04163 0.000001000.00000 142 D65 0.01904 -0.05106 0.000001000.00000 143 D66 -0.08281 0.01391 0.000001000.00000 144 D67 -0.07747 0.00448 0.000001000.00000 145 D68 -0.09249 0.13147 0.000001000.00000 146 D69 -0.08715 0.12204 0.000001000.00000 147 D70 -0.01128 -0.02358 0.000001000.00000 148 D71 -0.02087 -0.01922 0.000001000.00000 149 D72 0.01994 0.00053 0.000001000.00000 150 D73 0.01034 0.00489 0.000001000.00000 151 D74 -0.04372 0.04117 0.000001000.00000 152 D75 -0.02973 0.02481 0.000001000.00000 153 D76 -0.00359 -0.00030 0.000001000.00000 154 D77 0.05850 -0.00745 0.000001000.00000 155 D78 -0.11803 -0.02082 0.000001000.00000 156 D79 0.22559 0.00361 0.000001000.00000 157 D80 0.06503 0.00620 0.000001000.00000 158 D81 -0.11150 -0.00717 0.000001000.00000 159 D82 0.23213 0.01726 0.000001000.00000 160 D83 0.06010 0.01504 0.000001000.00000 161 D84 -0.11643 0.00167 0.000001000.00000 162 D85 0.22720 0.02610 0.000001000.00000 163 D86 0.10424 -0.07304 0.000001000.00000 164 D87 -0.00203 -0.01469 0.000001000.00000 165 D88 0.01239 -0.01422 0.000001000.00000 166 D89 0.02195 -0.00458 0.000001000.00000 167 D90 0.00266 -0.00523 0.000001000.00000 168 D91 -0.00713 0.03489 0.000001000.00000 169 D92 -0.01133 0.04234 0.000001000.00000 RFO step: Lambda0=3.152043414D-06 Lambda=-7.93909480D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01497690 RMS(Int)= 0.00008369 Iteration 2 RMS(Cart)= 0.00011249 RMS(Int)= 0.00003178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10796 0.00030 0.00000 0.00383 0.00384 4.11180 R2 2.66469 -0.00037 0.00000 -0.00076 -0.00075 2.66393 R3 2.06462 0.00003 0.00000 -0.00031 -0.00031 2.06432 R4 2.81168 0.00065 0.00000 0.00003 0.00002 2.81170 R5 2.63348 -0.00002 0.00000 -0.00010 -0.00010 2.63338 R6 2.08292 0.00004 0.00000 0.00014 0.00014 2.08306 R7 2.81499 -0.00007 0.00000 0.00028 0.00032 2.81531 R8 4.10235 0.00057 0.00000 -0.00616 -0.00615 4.09620 R9 2.63427 -0.00009 0.00000 -0.00001 0.00000 2.63427 R10 2.08323 0.00004 0.00000 0.00017 0.00017 2.08340 R11 2.81252 0.00117 0.00000 0.00302 0.00301 2.81553 R12 2.06435 0.00008 0.00000 0.00053 0.00053 2.06487 R13 2.81090 0.00058 0.00000 0.00203 0.00203 2.81293 R14 2.07790 -0.00005 0.00000 -0.00001 -0.00001 2.07789 R15 2.64057 -0.00022 0.00000 -0.00171 -0.00169 2.63888 R16 2.07771 -0.00003 0.00000 -0.00029 -0.00029 2.07742 R17 2.12805 -0.00010 0.00000 0.00013 0.00013 2.12819 R18 2.12426 0.00009 0.00000 0.00014 0.00017 2.12443 R19 2.88059 -0.00179 0.00000 0.00089 0.00092 2.88150 R20 7.62768 0.00020 0.00000 0.11299 0.11292 7.74060 R21 2.12437 0.00016 0.00000 0.00029 0.00029 2.12466 R22 2.12378 0.00107 0.00000 -0.00009 -0.00009 2.12369 R23 2.66420 -0.00010 0.00000 -0.00010 -0.00009 2.66412 R24 2.30709 -0.00072 0.00000 -0.00047 -0.00043 2.30666 R25 2.66206 0.00077 0.00000 0.00121 0.00122 2.66328 R26 2.30553 0.00117 0.00000 0.00113 0.00113 2.30666 A1 1.88019 -0.00017 0.00000 -0.00297 -0.00311 1.87708 A2 1.55000 0.00012 0.00000 0.00193 0.00200 1.55199 A3 1.75165 -0.00005 0.00000 -0.00511 -0.00504 1.74661 A4 2.20165 -0.00005 0.00000 -0.00038 -0.00039 2.20126 A5 1.86534 0.00015 0.00000 0.00164 0.00166 1.86700 A6 2.09952 -0.00006 0.00000 0.00162 0.00158 2.10110 A7 1.62236 0.00017 0.00000 -0.00464 -0.00470 1.61766 A8 1.70466 -0.00007 0.00000 -0.00169 -0.00165 1.70301 A9 1.73988 -0.00021 0.00000 0.00247 0.00249 1.74237 A10 2.10037 0.00006 0.00000 0.00112 0.00112 2.10150 A11 2.08935 -0.00028 0.00000 0.00152 0.00151 2.09085 A12 2.02264 0.00025 0.00000 -0.00103 -0.00103 2.02161 A13 1.61540 -0.00013 0.00000 0.00355 0.00349 1.61888 A14 1.70049 0.00014 0.00000 0.00097 0.00103 1.70151 A15 1.73982 0.00001 0.00000 -0.00093 -0.00091 1.73891 A16 2.10266 -0.00004 0.00000 -0.00228 -0.00228 2.10038 A17 2.09294 0.00005 0.00000 -0.00075 -0.00074 2.09221 A18 2.02124 -0.00001 0.00000 0.00156 0.00154 2.02278 A19 1.86847 0.00010 0.00000 0.00403 0.00393 1.87240 A20 2.19941 0.00000 0.00000 -0.00105 -0.00106 2.19835 A21 1.86880 -0.00003 0.00000 -0.00116 -0.00118 1.86762 A22 1.57341 0.00000 0.00000 -0.00236 -0.00233 1.57108 A23 1.72962 -0.00017 0.00000 0.00838 0.00844 1.73806 A24 2.10164 0.00006 0.00000 -0.00246 -0.00247 2.09917 A25 2.10821 0.00004 0.00000 -0.00028 -0.00028 2.10793 A26 2.06224 -0.00016 0.00000 0.00027 0.00025 2.06249 A27 2.10021 0.00011 0.00000 -0.00071 -0.00071 2.09950 A28 2.06017 0.00012 0.00000 0.00029 0.00028 2.06045 A29 2.10816 0.00000 0.00000 -0.00001 0.00000 2.10816 A30 2.10233 -0.00010 0.00000 0.00007 0.00007 2.10239 A31 1.87665 0.00007 0.00000 0.00118 0.00118 1.87783 A32 1.92160 0.00034 0.00000 0.00121 0.00124 1.92284 A33 1.98614 -0.00064 0.00000 -0.00181 -0.00186 1.98428 A34 1.85520 -0.00012 0.00000 0.00008 0.00005 1.85524 A35 1.90355 0.00026 0.00000 0.00031 0.00035 1.90390 A36 1.91566 0.00012 0.00000 -0.00082 -0.00080 1.91486 A37 1.63528 -0.00009 0.00000 -0.01648 -0.01645 1.61884 A38 1.97418 0.00102 0.00000 0.00106 0.00103 1.97521 A39 1.92080 0.00006 0.00000 -0.00090 -0.00088 1.91992 A40 1.87867 -0.00034 0.00000 -0.00035 -0.00035 1.87832 A41 1.92285 -0.00062 0.00000 -0.00045 -0.00046 1.92239 A42 1.91577 -0.00077 0.00000 -0.00085 -0.00082 1.91495 A43 1.84672 0.00061 0.00000 0.00151 0.00151 1.84823 A44 1.90415 0.00006 0.00000 -0.00044 -0.00047 1.90368 A45 2.35328 0.00002 0.00000 -0.00010 -0.00004 2.35324 A46 2.02575 -0.00008 0.00000 0.00054 0.00051 2.02626 A47 1.90285 -0.00003 0.00000 0.00009 0.00008 1.90292 A48 2.35283 0.00004 0.00000 -0.00017 -0.00016 2.35267 A49 2.02751 -0.00001 0.00000 0.00009 0.00009 2.02760 A50 1.88334 -0.00015 0.00000 0.00002 0.00004 1.88337 A51 0.71066 0.00025 0.00000 -0.01165 -0.01168 0.69897 D1 -0.99710 0.00001 0.00000 -0.02108 -0.02105 -1.01815 D2 -3.11165 -0.00008 0.00000 -0.02111 -0.02109 -3.13275 D3 1.11153 -0.00027 0.00000 -0.02018 -0.02019 1.09134 D4 1.23320 -0.00004 0.00000 -0.02139 -0.02138 1.21181 D5 -0.88136 -0.00013 0.00000 -0.02142 -0.02142 -0.90278 D6 -2.94137 -0.00032 0.00000 -0.02050 -0.02052 -2.96188 D7 -2.94505 -0.00009 0.00000 -0.01979 -0.01980 -2.96485 D8 1.22358 -0.00017 0.00000 -0.01982 -0.01984 1.20374 D9 -0.83643 -0.00037 0.00000 -0.01889 -0.01893 -0.85536 D10 -0.04534 -0.00007 0.00000 0.02408 0.02409 -0.02125 D11 1.75386 0.00001 0.00000 0.02373 0.02369 1.77755 D12 -1.88672 0.00009 0.00000 0.01352 0.01350 -1.87322 D13 -1.82408 -0.00006 0.00000 0.02411 0.02415 -1.79993 D14 -0.02488 0.00002 0.00000 0.02376 0.02376 -0.00112 D15 2.61772 0.00010 0.00000 0.01356 0.01357 2.63129 D16 1.82419 -0.00013 0.00000 0.01777 0.01782 1.84201 D17 -2.65980 -0.00005 0.00000 0.01742 0.01743 -2.64237 D18 -0.01719 0.00003 0.00000 0.00722 0.00723 -0.00996 D19 1.96457 -0.00016 0.00000 -0.01057 -0.01069 1.95388 D20 -1.17898 -0.00013 0.00000 -0.01269 -0.01281 -1.19179 D21 0.00513 0.00000 0.00000 -0.00579 -0.00579 -0.00066 D22 -3.13842 0.00002 0.00000 -0.00791 -0.00791 3.13685 D23 -2.66539 -0.00007 0.00000 -0.01099 -0.01100 -2.67639 D24 0.47425 -0.00004 0.00000 -0.01311 -0.01312 0.46113 D25 -1.77349 -0.00004 0.00000 0.00513 0.00512 -1.76837 D26 1.19927 -0.00004 0.00000 0.00023 0.00020 1.19947 D27 -0.01656 -0.00001 0.00000 0.00053 0.00052 -0.01604 D28 2.95620 0.00000 0.00000 -0.00438 -0.00440 2.95180 D29 2.71354 0.00014 0.00000 0.00474 0.00475 2.71829 D30 -0.59689 0.00015 0.00000 -0.00016 -0.00017 -0.59706 D31 -1.12500 -0.00020 0.00000 -0.00672 -0.00666 -1.13167 D32 1.03404 -0.00022 0.00000 -0.00722 -0.00718 1.02686 D33 3.03873 0.00035 0.00000 -0.00608 -0.00604 3.03269 D34 0.60407 -0.00019 0.00000 -0.01031 -0.01031 0.59376 D35 2.76311 -0.00021 0.00000 -0.01081 -0.01082 2.75229 D36 -1.51539 0.00036 0.00000 -0.00967 -0.00968 -1.52507 D37 -2.93132 -0.00008 0.00000 -0.00581 -0.00581 -2.93713 D38 -0.77228 -0.00010 0.00000 -0.00632 -0.00632 -0.77860 D39 1.23241 0.00047 0.00000 -0.00518 -0.00518 1.22723 D40 1.07535 0.00005 0.00000 -0.02080 -0.02083 1.05451 D41 -1.15895 0.00003 0.00000 -0.01973 -0.01974 -1.17869 D42 3.01460 -0.00002 0.00000 -0.01761 -0.01762 2.99699 D43 -3.09281 0.00000 0.00000 -0.02236 -0.02238 -3.11519 D44 0.95608 -0.00002 0.00000 -0.02129 -0.02129 0.93479 D45 -1.15355 -0.00007 0.00000 -0.01917 -0.01917 -1.17272 D46 -1.03537 0.00003 0.00000 -0.02069 -0.02072 -1.05610 D47 3.01351 0.00001 0.00000 -0.01962 -0.01963 2.99388 D48 0.90388 -0.00004 0.00000 -0.01751 -0.01751 0.88637 D49 -1.19381 -0.00009 0.00000 -0.00057 -0.00054 -1.19436 D50 1.77912 -0.00001 0.00000 0.00177 0.00179 1.78091 D51 -2.94201 -0.00017 0.00000 -0.00352 -0.00350 -2.94551 D52 0.03093 -0.00009 0.00000 -0.00118 -0.00117 0.02976 D53 0.59875 -0.00015 0.00000 0.00034 0.00036 0.59911 D54 -2.71150 -0.00007 0.00000 0.00269 0.00269 -2.70881 D55 -2.99091 -0.00022 0.00000 -0.00688 -0.00694 -2.99785 D56 -0.97687 -0.00015 0.00000 -0.00549 -0.00557 -0.98244 D57 1.18208 -0.00020 0.00000 -0.00696 -0.00704 1.17504 D58 1.57053 -0.00009 0.00000 -0.01032 -0.01032 1.56021 D59 -2.69861 -0.00002 0.00000 -0.00894 -0.00896 -2.70757 D60 -0.53967 -0.00006 0.00000 -0.01040 -0.01042 -0.55008 D61 -1.18982 -0.00006 0.00000 -0.00581 -0.00580 -1.19562 D62 0.82422 0.00001 0.00000 -0.00442 -0.00444 0.81978 D63 2.98316 -0.00004 0.00000 -0.00589 -0.00590 2.97727 D64 0.02394 -0.00005 0.00000 -0.00642 -0.00644 0.01750 D65 -3.11416 -0.00004 0.00000 -0.00837 -0.00839 -3.12255 D66 -1.91505 -0.00009 0.00000 -0.01373 -0.01368 -1.92873 D67 1.23003 -0.00007 0.00000 -0.01568 -0.01563 1.21440 D68 2.70008 0.00001 0.00000 -0.01548 -0.01548 2.68460 D69 -0.43802 0.00002 0.00000 -0.01743 -0.01743 -0.45545 D70 -0.01878 0.00025 0.00000 0.00499 0.00500 -0.01378 D71 -2.99230 0.00016 0.00000 0.00266 0.00269 -2.98961 D72 2.95479 0.00026 0.00000 0.00015 0.00014 2.95493 D73 -0.01874 0.00016 0.00000 -0.00217 -0.00217 -0.02091 D74 1.68107 -0.00027 0.00000 -0.00987 -0.00985 1.67122 D75 -2.57457 -0.00009 0.00000 -0.00782 -0.00780 -2.58238 D76 -0.51832 0.00022 0.00000 -0.00783 -0.00778 -0.52609 D77 -0.04533 0.00019 0.00000 0.01448 0.01448 -0.03086 D78 -2.20325 -0.00017 0.00000 0.01523 0.01523 -2.18802 D79 2.05308 -0.00011 0.00000 0.01415 0.01414 2.06722 D80 -2.14042 0.00033 0.00000 0.01394 0.01394 -2.12648 D81 1.98485 -0.00003 0.00000 0.01468 0.01469 1.99954 D82 -0.04201 0.00004 0.00000 0.01360 0.01361 -0.02840 D83 2.11683 0.00026 0.00000 0.01412 0.01414 2.13097 D84 -0.04108 -0.00010 0.00000 0.01486 0.01488 -0.02620 D85 -2.06794 -0.00003 0.00000 0.01378 0.01380 -2.05414 D86 -1.41254 0.00020 0.00000 -0.00150 -0.00157 -1.41410 D87 0.00989 -0.00003 0.00000 0.00178 0.00176 0.01165 D88 -3.13015 -0.00005 0.00000 0.00345 0.00343 -3.12672 D89 2.02254 -0.00004 0.00000 0.00294 0.00290 2.02544 D90 -1.12111 -0.00001 0.00000 0.00071 0.00066 -1.12045 D91 -0.02064 0.00005 0.00000 0.00274 0.00277 -0.01787 D92 3.11819 0.00004 0.00000 0.00428 0.00431 3.12250 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.082443 0.001800 NO RMS Displacement 0.015002 0.001200 NO Predicted change in Energy=-3.928216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293126 -0.673156 0.701391 2 6 0 0.629677 0.125472 2.502790 3 6 0 1.247019 1.790316 0.455496 4 6 0 0.048204 0.182048 -0.366014 5 1 0 0.162462 -1.641194 0.921981 6 1 0 0.817205 -0.007011 -1.118912 7 6 0 1.910381 0.051048 1.958572 8 1 0 2.590124 -0.769600 2.229765 9 6 0 2.232058 0.914552 0.909330 10 1 0 3.175577 0.794446 0.358094 11 1 0 1.391649 2.354386 -0.480661 12 1 0 0.275194 -0.648526 3.203040 13 6 0 0.265802 2.366404 1.417358 14 1 0 0.704534 3.322475 1.819531 15 1 0 -0.679488 2.654113 0.881190 16 6 0 -0.065366 1.440763 2.582954 17 1 0 -1.176822 1.284975 2.649997 18 1 0 0.236272 1.926505 3.550433 19 6 0 -1.727206 -0.427842 1.012917 20 6 0 -1.179292 0.944995 -0.722260 21 8 0 -2.225599 0.560894 0.140272 22 8 0 -2.522246 -0.881498 1.820413 23 8 0 -1.455020 1.787681 -1.561187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.175870 0.000000 3 C 2.915683 2.710024 0.000000 4 C 1.409694 2.927687 2.167617 0.000000 5 H 1.092391 2.416269 3.628930 2.235218 0.000000 6 H 2.233850 3.628972 2.427732 1.092684 2.695271 7 C 2.638261 1.393526 2.392559 2.981370 2.644508 8 H 3.264714 2.172337 3.391921 3.755670 2.891975 9 C 2.990086 2.393614 1.393997 2.632923 3.288651 10 H 3.782011 3.395417 2.172689 3.268000 3.915248 11 H 3.660837 3.801268 1.102489 2.556763 4.409417 12 H 2.565511 1.102307 3.800183 3.671448 2.490247 13 C 3.172371 2.516415 1.489914 2.828282 4.039421 14 H 4.267392 3.270058 2.121884 3.881965 5.073209 15 H 3.354448 3.276816 2.153785 2.862893 4.377237 16 C 2.839157 1.489800 2.524009 3.208376 3.508447 17 H 2.900390 2.151641 3.308506 3.437072 3.652696 18 H 3.893013 2.120388 3.258649 4.291511 4.432007 19 C 1.487889 2.842670 3.751928 2.329271 2.247518 20 C 2.330340 3.787471 2.826423 1.488539 3.345476 21 O 2.360547 3.731445 3.697286 2.360091 3.341122 22 O 2.502917 3.378497 4.817567 3.538194 2.931207 23 O 3.539064 4.860536 3.371652 2.503233 4.532058 6 7 8 9 10 6 H 0.000000 7 C 3.266391 0.000000 8 H 3.865025 1.099572 0.000000 9 C 2.639101 1.396433 2.169822 0.000000 10 H 2.895824 2.171380 2.508415 1.099325 0.000000 11 H 2.512677 3.394747 4.306046 2.170595 2.513826 12 H 4.402793 2.170700 2.514125 3.396121 4.311393 13 C 3.517074 2.891094 3.987104 2.496423 3.472734 14 H 4.442141 3.489360 4.524248 2.993307 3.825282 15 H 3.649942 3.826763 4.922481 3.391749 4.312020 16 C 4.071707 2.494942 3.473050 2.890687 3.983897 17 H 4.455339 3.395801 4.311352 3.845465 4.943361 18 H 5.087116 2.975568 3.814940 3.461595 4.484652 19 C 3.346016 3.788883 4.498539 4.181928 5.095102 20 C 2.247143 4.187133 5.085547 3.781577 4.489400 21 O 3.341663 4.546701 5.415476 4.537315 5.410609 22 O 4.533905 4.531767 5.129953 5.163262 6.116564 23 O 2.929084 5.170157 6.105259 4.523312 5.110047 11 12 13 14 15 11 H 0.000000 12 H 4.881967 0.000000 13 C 2.206842 3.504076 0.000000 14 H 2.588475 4.226970 1.126188 0.000000 15 H 2.496814 4.148473 1.124200 1.800752 0.000000 16 C 3.513308 2.205814 1.524827 2.171727 2.178386 17 H 4.188281 2.480451 2.184044 2.894923 2.291409 18 H 4.215175 2.598650 2.178163 2.272449 2.914256 19 C 4.438336 2.975726 3.455932 4.541900 3.257838 20 C 2.941852 4.479154 2.947315 3.957513 2.396234 21 O 4.084930 4.134877 3.331350 4.362559 2.705732 22 O 5.575344 3.129154 4.299364 5.299575 4.096150 23 O 3.097130 5.623754 3.488249 4.295174 2.705062 16 17 18 19 20 16 C 0.000000 17 H 1.124322 0.000000 18 H 1.123809 1.794208 0.000000 19 C 2.952696 2.432426 3.979596 0.000000 20 C 3.522934 3.389352 4.606853 2.279415 0.000000 21 O 3.377496 2.814773 4.422093 1.409789 1.409345 22 O 3.465635 2.681787 4.299683 1.220632 3.406581 23 O 4.384678 4.250197 5.385945 3.407146 1.220632 21 22 23 21 O 0.000000 22 O 2.234138 0.000000 23 O 2.234672 4.438323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282808 0.693224 -1.104320 2 6 0 -1.407996 1.338985 0.103399 3 6 0 -1.340391 -1.369492 0.165184 4 6 0 0.302348 -0.716252 -1.089108 5 1 0 -0.083934 1.323446 -1.917732 6 1 0 -0.048335 -1.371449 -1.890168 7 6 0 -2.321254 0.640694 -0.684170 8 1 0 -2.930920 1.162825 -1.435665 9 6 0 -2.292782 -0.754935 -0.646296 10 1 0 -2.893876 -1.343972 -1.353570 11 1 0 -1.158425 -2.454046 0.087009 12 1 0 -1.273953 2.425200 -0.027938 13 6 0 -0.939942 -0.733554 1.451678 14 1 0 -1.634505 -1.116332 2.251280 15 1 0 0.092748 -1.067770 1.744381 16 6 0 -0.999760 0.789896 1.426784 17 1 0 -0.007647 1.221409 1.732742 18 1 0 -1.741489 1.152746 2.189099 19 6 0 1.407102 1.152453 -0.244737 20 6 0 1.447530 -1.126563 -0.231232 21 8 0 2.081231 0.027292 0.272050 22 8 0 1.847694 2.241452 0.086777 23 8 0 1.927870 -2.196094 0.108358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201288 0.8791236 0.6742793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4358076853 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007251 0.000257 0.006514 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503453775411E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105174 0.000047836 0.000003513 2 6 -0.000024925 0.000064149 0.001081020 3 6 -0.000019336 0.000639508 0.000157567 4 6 -0.000286897 -0.000744617 -0.000496323 5 1 0.000046617 -0.000124747 -0.000146932 6 1 0.000153384 0.000101182 0.000118046 7 6 0.000056466 -0.000535146 0.000279283 8 1 0.000107300 0.000142507 0.000304389 9 6 0.000093516 0.000517682 -0.000175836 10 1 -0.000042320 -0.000230131 -0.000224708 11 1 -0.000140332 0.000192683 0.000177435 12 1 -0.000088171 -0.000054004 -0.000089388 13 6 -0.000956487 -0.000393757 0.001950197 14 1 0.000201327 -0.000342949 -0.000187830 15 1 0.000174800 0.000422275 0.000021942 16 6 -0.000282319 -0.000850653 -0.003019009 17 1 -0.000119513 0.000209887 -0.000622164 18 1 0.001164722 0.000848715 0.000442871 19 6 -0.000253043 -0.000149734 0.000276482 20 6 0.000178488 0.000374034 0.000019648 21 8 -0.000106592 0.000018075 0.000050909 22 8 0.000069510 0.000128674 -0.000162607 23 8 -0.000031370 -0.000281472 0.000241496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019009 RMS 0.000565311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835745 RMS 0.000261235 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09062 0.00071 0.00520 0.00657 0.01318 Eigenvalues --- 0.01487 0.01892 0.02215 0.02352 0.02593 Eigenvalues --- 0.02787 0.03201 0.03295 0.03491 0.03849 Eigenvalues --- 0.04659 0.04818 0.05340 0.05489 0.06100 Eigenvalues --- 0.06815 0.06979 0.07167 0.07512 0.07876 Eigenvalues --- 0.08156 0.08690 0.10291 0.10585 0.11151 Eigenvalues --- 0.11275 0.12225 0.13377 0.15533 0.15688 Eigenvalues --- 0.16046 0.16564 0.20531 0.21831 0.24999 Eigenvalues --- 0.26998 0.27730 0.31270 0.33042 0.33517 Eigenvalues --- 0.34225 0.34240 0.34306 0.34414 0.34508 Eigenvalues --- 0.34781 0.35278 0.35822 0.35866 0.38846 Eigenvalues --- 0.38995 0.40231 0.51773 0.54704 0.69695 Eigenvalues --- 0.85312 0.90472 1.083851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D15 D30 1 0.51783 0.50976 -0.16562 0.15448 0.14997 D17 D24 D23 D60 D54 1 -0.14773 -0.14358 -0.14230 0.13265 -0.13231 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15626 0.50976 0.00032 -0.09062 2 R2 -0.01518 -0.13181 0.00020 0.00071 3 R3 0.00855 -0.00270 0.00001 0.00520 4 R4 -0.00898 0.04232 0.00012 0.00657 5 R5 0.04977 -0.09565 -0.00001 0.01318 6 R6 0.00663 -0.00438 -0.00006 0.01487 7 R7 -0.00295 -0.01339 0.00008 0.01892 8 R8 -0.13676 0.51783 -0.00011 0.02215 9 R9 0.03104 -0.10664 -0.00002 0.02352 10 R10 0.00660 -0.00387 0.00011 0.02593 11 R11 0.02307 -0.01826 -0.00012 0.02787 12 R12 0.00851 -0.00620 0.00000 0.03201 13 R13 0.00028 0.03045 0.00005 0.03295 14 R14 0.00135 0.00094 0.00002 0.03491 15 R15 -0.02537 0.10428 -0.00002 0.03849 16 R16 0.00138 0.00353 0.00000 0.04659 17 R17 0.00378 -0.00359 -0.00010 0.04818 18 R18 0.00996 0.00930 0.00009 0.05340 19 R19 -0.01285 -0.00029 -0.00008 0.05489 20 R20 0.39628 0.04132 0.00006 0.06100 21 R21 0.00402 0.00633 -0.00004 0.06815 22 R22 0.00441 -0.00253 0.00002 0.06979 23 R23 -0.00892 0.00053 0.00013 0.07167 24 R24 -0.01167 -0.04883 -0.00005 0.07512 25 R25 -0.01133 0.01578 -0.00038 0.07876 26 R26 -0.00375 0.00820 0.00023 0.08156 27 A1 -0.04646 0.00589 0.00011 0.08690 28 A2 0.06214 -0.07771 0.00007 0.10291 29 A3 0.04901 -0.04773 0.00012 0.10585 30 A4 -0.01031 0.04288 -0.00001 0.11151 31 A5 0.01857 0.01659 -0.00038 0.11275 32 A6 -0.04380 0.00138 0.00014 0.12225 33 A7 0.03102 -0.08467 -0.00008 0.13377 34 A8 -0.00529 -0.01842 0.00006 0.15533 35 A9 -0.00309 -0.03825 -0.00008 0.15688 36 A10 0.02556 0.00138 0.00001 0.16046 37 A11 -0.06994 0.04076 -0.00002 0.16564 38 A12 0.03483 0.01389 0.00010 0.20531 39 A13 -0.00062 -0.06982 0.00013 0.21831 40 A14 0.06993 -0.03036 0.00014 0.24999 41 A15 0.01763 -0.03444 -0.00043 0.26998 42 A16 -0.00787 0.03287 0.00037 0.27730 43 A17 -0.02064 0.03272 -0.00035 0.31270 44 A18 -0.00513 -0.01222 0.00018 0.33042 45 A19 0.08583 -0.02893 0.00000 0.33517 46 A20 -0.01900 0.04093 -0.00013 0.34225 47 A21 -0.01413 0.01463 -0.00002 0.34240 48 A22 0.00450 -0.06874 0.00000 0.34306 49 A23 0.01644 -0.07049 -0.00017 0.34414 50 A24 -0.02147 0.03116 -0.00005 0.34508 51 A25 -0.02650 0.01206 0.00001 0.34781 52 A26 0.01994 0.01396 -0.00021 0.35278 53 A27 0.01187 -0.02251 -0.00005 0.35822 54 A28 -0.00330 0.01917 0.00006 0.35866 55 A29 -0.00527 0.01922 0.00021 0.38846 56 A30 0.01008 -0.03912 -0.00027 0.38995 57 A31 0.00956 -0.00684 -0.00017 0.40231 58 A32 0.02023 -0.01121 -0.00015 0.51773 59 A33 -0.05247 0.02515 0.00025 0.54704 60 A34 -0.01373 -0.00467 0.00039 0.69695 61 A35 0.02156 -0.02960 -0.00066 0.85312 62 A36 0.01708 0.02413 -0.00004 0.90472 63 A37 -0.05293 0.01709 -0.00307 1.08385 64 A38 0.07502 0.01310 0.000001000.00000 65 A39 0.06164 0.00611 0.000001000.00000 66 A40 0.05052 -0.01838 0.000001000.00000 67 A41 0.05758 -0.00359 0.000001000.00000 68 A42 0.07818 0.03445 0.000001000.00000 69 A43 -0.35201 -0.03493 0.000001000.00000 70 A44 -0.01413 -0.00369 0.000001000.00000 71 A45 0.02518 0.01230 0.000001000.00000 72 A46 -0.01110 -0.00862 0.000001000.00000 73 A47 0.00256 -0.00110 0.000001000.00000 74 A48 0.00577 -0.00038 0.000001000.00000 75 A49 -0.00834 0.00149 0.000001000.00000 76 A50 0.00692 -0.02572 0.000001000.00000 77 A51 -0.01072 0.02167 0.000001000.00000 78 D1 0.03418 -0.00737 0.000001000.00000 79 D2 0.00318 0.00928 0.000001000.00000 80 D3 -0.03101 0.00898 0.000001000.00000 81 D4 0.03681 0.00994 0.000001000.00000 82 D5 0.00581 0.02659 0.000001000.00000 83 D6 -0.02838 0.02629 0.000001000.00000 84 D7 0.00841 -0.00782 0.000001000.00000 85 D8 -0.02259 0.00882 0.000001000.00000 86 D9 -0.05678 0.00852 0.000001000.00000 87 D10 -0.01079 -0.00839 0.000001000.00000 88 D11 0.05603 -0.10335 0.000001000.00000 89 D12 -0.05849 0.07662 0.000001000.00000 90 D13 -0.05057 0.06946 0.000001000.00000 91 D14 0.01625 -0.02550 0.000001000.00000 92 D15 -0.09826 0.15448 0.000001000.00000 93 D16 0.03308 -0.05277 0.000001000.00000 94 D17 0.09990 -0.14773 0.000001000.00000 95 D18 -0.01462 0.03224 0.000001000.00000 96 D19 -0.01428 -0.02205 0.000001000.00000 97 D20 -0.03236 -0.02333 0.000001000.00000 98 D21 0.01096 -0.01457 0.000001000.00000 99 D22 -0.00713 -0.01585 0.000001000.00000 100 D23 0.07874 -0.14230 0.000001000.00000 101 D24 0.06066 -0.14358 0.000001000.00000 102 D25 -0.03156 0.04148 0.000001000.00000 103 D26 0.00420 0.06203 0.000001000.00000 104 D27 -0.01499 -0.03110 0.000001000.00000 105 D28 0.02077 -0.01055 0.000001000.00000 106 D29 -0.03395 0.12942 0.000001000.00000 107 D30 0.00181 0.14997 0.000001000.00000 108 D31 -0.03729 -0.01421 0.000001000.00000 109 D32 0.13876 -0.00481 0.000001000.00000 110 D33 -0.21834 -0.05309 0.000001000.00000 111 D34 -0.02100 -0.12673 0.000001000.00000 112 D35 0.15505 -0.11734 0.000001000.00000 113 D36 -0.20204 -0.16562 0.000001000.00000 114 D37 -0.03979 0.02349 0.000001000.00000 115 D38 0.13626 0.03289 0.000001000.00000 116 D39 -0.22083 -0.01539 0.000001000.00000 117 D40 -0.00430 0.02268 0.000001000.00000 118 D41 -0.00651 0.01284 0.000001000.00000 119 D42 0.01283 0.00170 0.000001000.00000 120 D43 -0.00295 0.03927 0.000001000.00000 121 D44 -0.00515 0.02943 0.000001000.00000 122 D45 0.01419 0.01829 0.000001000.00000 123 D46 0.01425 0.01035 0.000001000.00000 124 D47 0.01204 0.00051 0.000001000.00000 125 D48 0.03138 -0.01062 0.000001000.00000 126 D49 0.07260 -0.04735 0.000001000.00000 127 D50 0.08387 -0.05610 0.000001000.00000 128 D51 -0.00757 0.02519 0.000001000.00000 129 D52 0.00371 0.01643 0.000001000.00000 130 D53 0.08911 -0.12355 0.000001000.00000 131 D54 0.10038 -0.13231 0.000001000.00000 132 D55 -0.10032 0.01147 0.000001000.00000 133 D56 -0.10065 -0.00380 0.000001000.00000 134 D57 -0.10104 0.03771 0.000001000.00000 135 D58 -0.10492 0.10641 0.000001000.00000 136 D59 -0.10525 0.09114 0.000001000.00000 137 D60 -0.10564 0.13265 0.000001000.00000 138 D61 -0.01198 -0.04548 0.000001000.00000 139 D62 -0.01231 -0.06075 0.000001000.00000 140 D63 -0.01270 -0.01924 0.000001000.00000 141 D64 0.01377 -0.03984 0.000001000.00000 142 D65 0.01941 -0.04869 0.000001000.00000 143 D66 -0.08188 0.01509 0.000001000.00000 144 D67 -0.07624 0.00624 0.000001000.00000 145 D68 -0.09223 0.13165 0.000001000.00000 146 D69 -0.08658 0.12280 0.000001000.00000 147 D70 -0.01140 -0.02341 0.000001000.00000 148 D71 -0.02112 -0.02045 0.000001000.00000 149 D72 0.02021 0.00059 0.000001000.00000 150 D73 0.01049 0.00355 0.000001000.00000 151 D74 -0.04222 0.04006 0.000001000.00000 152 D75 -0.02828 0.02371 0.000001000.00000 153 D76 -0.00159 -0.00137 0.000001000.00000 154 D77 0.05689 -0.00992 0.000001000.00000 155 D78 -0.12166 -0.02468 0.000001000.00000 156 D79 0.22612 -0.00039 0.000001000.00000 157 D80 0.06379 0.00328 0.000001000.00000 158 D81 -0.11476 -0.01148 0.000001000.00000 159 D82 0.23301 0.01281 0.000001000.00000 160 D83 0.05846 0.01218 0.000001000.00000 161 D84 -0.12009 -0.00257 0.000001000.00000 162 D85 0.22768 0.02171 0.000001000.00000 163 D86 0.10315 -0.07545 0.000001000.00000 164 D87 -0.00218 -0.01065 0.000001000.00000 165 D88 0.01200 -0.00970 0.000001000.00000 166 D89 0.02156 -0.00063 0.000001000.00000 167 D90 0.00253 -0.00196 0.000001000.00000 168 D91 -0.00708 0.03108 0.000001000.00000 169 D92 -0.01153 0.03808 0.000001000.00000 RFO step: Lambda0=1.133132072D-06 Lambda=-7.29325025D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02000386 RMS(Int)= 0.00017188 Iteration 2 RMS(Cart)= 0.00021110 RMS(Int)= 0.00006110 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11180 0.00010 0.00000 -0.00552 -0.00547 4.10633 R2 2.66393 0.00011 0.00000 0.00238 0.00240 2.66634 R3 2.06432 0.00010 0.00000 0.00029 0.00029 2.06461 R4 2.81170 0.00021 0.00000 -0.00035 -0.00038 2.81132 R5 2.63338 -0.00004 0.00000 0.00052 0.00052 2.63390 R6 2.08306 0.00001 0.00000 0.00040 0.00040 2.08345 R7 2.81531 -0.00019 0.00000 0.00030 0.00042 2.81573 R8 4.09620 0.00048 0.00000 -0.00381 -0.00379 4.09241 R9 2.63427 0.00019 0.00000 0.00126 0.00125 2.63552 R10 2.08340 -0.00007 0.00000 -0.00063 -0.00063 2.08277 R11 2.81553 -0.00016 0.00000 -0.00590 -0.00589 2.80964 R12 2.06487 0.00001 0.00000 -0.00001 -0.00001 2.06486 R13 2.81293 0.00000 0.00000 -0.00094 -0.00095 2.81198 R14 2.07789 0.00004 0.00000 0.00043 0.00043 2.07832 R15 2.63888 0.00051 0.00000 0.00274 0.00273 2.64160 R16 2.07742 0.00010 0.00000 0.00025 0.00025 2.07767 R17 2.12819 -0.00028 0.00000 -0.00025 -0.00025 2.12794 R18 2.12443 -0.00009 0.00000 -0.00086 -0.00080 2.12363 R19 2.88150 -0.00184 0.00000 0.00004 0.00012 2.88162 R20 7.74060 0.00004 0.00000 0.17717 0.17703 7.91764 R21 2.12466 0.00005 0.00000 -0.00006 -0.00006 2.12460 R22 2.12369 0.00106 0.00000 0.00044 0.00044 2.12413 R23 2.66412 -0.00011 0.00000 -0.00017 -0.00016 2.66396 R24 2.30666 -0.00025 0.00000 0.00086 0.00092 2.30758 R25 2.66328 0.00002 0.00000 -0.00139 -0.00138 2.66190 R26 2.30666 -0.00035 0.00000 -0.00167 -0.00167 2.30499 A1 1.87708 -0.00013 0.00000 -0.00389 -0.00411 1.87297 A2 1.55199 0.00009 0.00000 0.00761 0.00771 1.55970 A3 1.74661 0.00001 0.00000 -0.00901 -0.00889 1.73773 A4 2.20126 0.00010 0.00000 0.00050 0.00052 2.20178 A5 1.86700 -0.00004 0.00000 0.00052 0.00053 1.86753 A6 2.10110 -0.00005 0.00000 0.00100 0.00095 2.10205 A7 1.61766 0.00031 0.00000 -0.00314 -0.00324 1.61442 A8 1.70301 -0.00003 0.00000 -0.00016 -0.00013 1.70288 A9 1.74237 -0.00035 0.00000 0.00330 0.00339 1.74576 A10 2.10150 0.00000 0.00000 -0.00011 -0.00010 2.10140 A11 2.09085 -0.00037 0.00000 0.00037 0.00032 2.09118 A12 2.02161 0.00039 0.00000 -0.00022 -0.00019 2.02142 A13 1.61888 -0.00006 0.00000 0.00416 0.00405 1.62294 A14 1.70151 0.00013 0.00000 -0.00246 -0.00241 1.69911 A15 1.73891 0.00001 0.00000 0.00282 0.00290 1.74181 A16 2.10038 0.00005 0.00000 0.00175 0.00175 2.10213 A17 2.09221 0.00001 0.00000 -0.00383 -0.00384 2.08836 A18 2.02278 -0.00009 0.00000 0.00030 0.00029 2.02307 A19 1.87240 0.00003 0.00000 0.00454 0.00442 1.87683 A20 2.19835 0.00007 0.00000 0.00011 0.00013 2.19848 A21 1.86762 -0.00008 0.00000 -0.00177 -0.00180 1.86583 A22 1.57108 0.00004 0.00000 -0.00433 -0.00432 1.56676 A23 1.73806 -0.00019 0.00000 0.00592 0.00603 1.74409 A24 2.09917 0.00006 0.00000 -0.00105 -0.00105 2.09812 A25 2.10793 0.00007 0.00000 0.00000 0.00001 2.10794 A26 2.06249 -0.00036 0.00000 -0.00104 -0.00106 2.06143 A27 2.09950 0.00030 0.00000 0.00135 0.00136 2.10086 A28 2.06045 0.00007 0.00000 -0.00034 -0.00036 2.06009 A29 2.10816 0.00000 0.00000 0.00025 0.00027 2.10842 A30 2.10239 -0.00006 0.00000 0.00064 0.00065 2.10304 A31 1.87783 -0.00012 0.00000 -0.00464 -0.00463 1.87320 A32 1.92284 0.00015 0.00000 0.00049 0.00059 1.92343 A33 1.98428 -0.00031 0.00000 -0.00020 -0.00038 1.98390 A34 1.85524 -0.00008 0.00000 0.00003 -0.00006 1.85518 A35 1.90390 0.00025 0.00000 -0.00048 -0.00038 1.90352 A36 1.91486 0.00013 0.00000 0.00459 0.00464 1.91950 A37 1.61884 -0.00007 0.00000 -0.03359 -0.03348 1.58536 A38 1.97521 0.00104 0.00000 0.00159 0.00149 1.97671 A39 1.91992 0.00007 0.00000 0.00023 0.00031 1.92023 A40 1.87832 -0.00035 0.00000 -0.00047 -0.00048 1.87784 A41 1.92239 -0.00064 0.00000 0.00024 0.00022 1.92261 A42 1.91495 -0.00073 0.00000 -0.00140 -0.00133 1.91362 A43 1.84823 0.00057 0.00000 -0.00035 -0.00037 1.84787 A44 1.90368 0.00005 0.00000 -0.00033 -0.00039 1.90329 A45 2.35324 -0.00003 0.00000 0.00005 0.00012 2.35336 A46 2.02626 -0.00002 0.00000 0.00025 0.00021 2.02647 A47 1.90292 0.00013 0.00000 0.00170 0.00168 1.90460 A48 2.35267 0.00005 0.00000 -0.00007 -0.00007 2.35260 A49 2.02760 -0.00018 0.00000 -0.00164 -0.00164 2.02596 A50 1.88337 -0.00006 0.00000 -0.00015 -0.00014 1.88323 A51 0.69897 0.00012 0.00000 -0.01790 -0.01797 0.68100 D1 -1.01815 -0.00013 0.00000 -0.02527 -0.02526 -1.04341 D2 -3.13275 -0.00018 0.00000 -0.02457 -0.02455 3.12589 D3 1.09134 -0.00049 0.00000 -0.02510 -0.02514 1.06620 D4 1.21181 -0.00001 0.00000 -0.02266 -0.02266 1.18915 D5 -0.90278 -0.00006 0.00000 -0.02196 -0.02195 -0.92473 D6 -2.96188 -0.00038 0.00000 -0.02249 -0.02254 -2.98442 D7 -2.96485 -0.00004 0.00000 -0.02092 -0.02097 -2.98582 D8 1.20374 -0.00009 0.00000 -0.02021 -0.02026 1.18348 D9 -0.85536 -0.00041 0.00000 -0.02074 -0.02085 -0.87621 D10 -0.02125 -0.00014 0.00000 0.02778 0.02780 0.00655 D11 1.77755 -0.00002 0.00000 0.02579 0.02574 1.80329 D12 -1.87322 0.00010 0.00000 0.02000 0.01996 -1.85326 D13 -1.79993 -0.00021 0.00000 0.02061 0.02068 -1.77925 D14 -0.00112 -0.00009 0.00000 0.01862 0.01861 0.01749 D15 2.63129 0.00003 0.00000 0.01283 0.01283 2.64412 D16 1.84201 -0.00020 0.00000 0.01623 0.01633 1.85834 D17 -2.64237 -0.00009 0.00000 0.01424 0.01427 -2.62811 D18 -0.00996 0.00003 0.00000 0.00845 0.00848 -0.00148 D19 1.95388 -0.00015 0.00000 -0.01952 -0.01969 1.93419 D20 -1.19179 -0.00011 0.00000 -0.02858 -0.02878 -1.22057 D21 -0.00066 0.00000 0.00000 -0.01182 -0.01183 -0.01250 D22 3.13685 0.00004 0.00000 -0.02089 -0.02092 3.11593 D23 -2.67639 -0.00005 0.00000 -0.01574 -0.01574 -2.69213 D24 0.46113 -0.00001 0.00000 -0.02481 -0.02483 0.43630 D25 -1.76837 -0.00015 0.00000 0.00075 0.00077 -1.76760 D26 1.19947 -0.00003 0.00000 0.00291 0.00292 1.20238 D27 -0.01604 -0.00001 0.00000 -0.00136 -0.00136 -0.01740 D28 2.95180 0.00012 0.00000 0.00081 0.00079 2.95259 D29 2.71829 0.00013 0.00000 -0.00129 -0.00130 2.71699 D30 -0.59706 0.00026 0.00000 0.00087 0.00085 -0.59621 D31 -1.13167 -0.00018 0.00000 -0.01511 -0.01500 -1.14666 D32 1.02686 -0.00021 0.00000 -0.01347 -0.01339 1.01347 D33 3.03269 0.00031 0.00000 -0.01402 -0.01393 3.01876 D34 0.59376 -0.00013 0.00000 -0.01672 -0.01669 0.57707 D35 2.75229 -0.00015 0.00000 -0.01508 -0.01508 2.73720 D36 -1.52507 0.00037 0.00000 -0.01564 -0.01562 -1.54069 D37 -2.93713 -0.00007 0.00000 -0.01664 -0.01662 -2.95374 D38 -0.77860 -0.00010 0.00000 -0.01500 -0.01502 -0.79362 D39 1.22723 0.00042 0.00000 -0.01555 -0.01555 1.21168 D40 1.05451 0.00012 0.00000 -0.02402 -0.02403 1.03048 D41 -1.17869 0.00001 0.00000 -0.02354 -0.02353 -1.20222 D42 2.99699 -0.00003 0.00000 -0.02221 -0.02220 2.97478 D43 -3.11519 0.00018 0.00000 -0.02182 -0.02184 -3.13703 D44 0.93479 0.00008 0.00000 -0.02133 -0.02134 0.91345 D45 -1.17272 0.00003 0.00000 -0.02001 -0.02001 -1.19273 D46 -1.05610 0.00012 0.00000 -0.02147 -0.02148 -1.07758 D47 2.99388 0.00002 0.00000 -0.02099 -0.02098 2.97291 D48 0.88637 -0.00003 0.00000 -0.01966 -0.01965 0.86673 D49 -1.19436 -0.00007 0.00000 0.00309 0.00311 -1.19124 D50 1.78091 -0.00001 0.00000 0.00694 0.00696 1.78787 D51 -2.94551 -0.00019 0.00000 0.00319 0.00320 -2.94231 D52 0.02976 -0.00013 0.00000 0.00704 0.00704 0.03680 D53 0.59911 -0.00009 0.00000 0.00818 0.00821 0.60732 D54 -2.70881 -0.00003 0.00000 0.01204 0.01206 -2.69675 D55 -2.99785 -0.00015 0.00000 -0.02279 -0.02288 -3.02072 D56 -0.98244 -0.00024 0.00000 -0.02509 -0.02522 -1.00766 D57 1.17504 -0.00018 0.00000 -0.01881 -0.01893 1.15611 D58 1.56021 -0.00009 0.00000 -0.02842 -0.02841 1.53181 D59 -2.70757 -0.00017 0.00000 -0.03071 -0.03075 -2.73832 D60 -0.55008 -0.00012 0.00000 -0.02444 -0.02446 -0.57454 D61 -1.19562 -0.00002 0.00000 -0.02402 -0.02400 -1.21962 D62 0.81978 -0.00011 0.00000 -0.02631 -0.02634 0.79344 D63 2.97727 -0.00005 0.00000 -0.02003 -0.02005 2.95721 D64 0.01750 -0.00005 0.00000 -0.00245 -0.00249 0.01501 D65 -3.12255 -0.00002 0.00000 0.00363 0.00360 -3.11894 D66 -1.92873 0.00001 0.00000 -0.00920 -0.00915 -1.93788 D67 1.21440 0.00004 0.00000 -0.00311 -0.00305 1.21135 D68 2.68460 0.00007 0.00000 -0.00742 -0.00744 2.67716 D69 -0.45545 0.00010 0.00000 -0.00134 -0.00134 -0.45680 D70 -0.01378 0.00021 0.00000 0.00421 0.00422 -0.00955 D71 -2.98961 0.00014 0.00000 0.00040 0.00043 -2.98919 D72 2.95493 0.00031 0.00000 0.00622 0.00622 2.96115 D73 -0.02091 0.00024 0.00000 0.00242 0.00243 -0.01848 D74 1.67122 0.00008 0.00000 -0.00816 -0.00805 1.66318 D75 -2.58238 -0.00003 0.00000 -0.01336 -0.01325 -2.59562 D76 -0.52609 0.00029 0.00000 -0.01152 -0.01131 -0.53740 D77 -0.03086 0.00018 0.00000 0.02691 0.02693 -0.00393 D78 -2.18802 -0.00018 0.00000 0.02527 0.02528 -2.16275 D79 2.06722 -0.00008 0.00000 0.02638 0.02637 2.09358 D80 -2.12648 0.00037 0.00000 0.03328 0.03333 -2.09315 D81 1.99954 0.00001 0.00000 0.03164 0.03168 2.03122 D82 -0.02840 0.00010 0.00000 0.03275 0.03277 0.00436 D83 2.13097 0.00025 0.00000 0.03094 0.03101 2.16198 D84 -0.02620 -0.00011 0.00000 0.02930 0.02936 0.00316 D85 -2.05414 -0.00001 0.00000 0.03041 0.03045 -2.02370 D86 -1.41410 0.00014 0.00000 0.00629 0.00614 -1.40796 D87 0.01165 -0.00004 0.00000 0.01025 0.01024 0.02189 D88 -3.12672 -0.00007 0.00000 0.01741 0.01741 -3.10931 D89 2.02544 0.00000 0.00000 0.01617 0.01612 2.04156 D90 -1.12045 0.00004 0.00000 0.00663 0.00656 -1.11389 D91 -0.01787 0.00005 0.00000 -0.00499 -0.00495 -0.02283 D92 3.12250 0.00003 0.00000 -0.00980 -0.00977 3.11273 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.104612 0.001800 NO RMS Displacement 0.020043 0.001200 NO Predicted change in Energy=-3.873366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285208 -0.679725 0.697510 2 6 0 0.618700 0.131494 2.499369 3 6 0 1.254017 1.788449 0.451034 4 6 0 0.042251 0.189585 -0.364515 5 1 0 0.184468 -1.642963 0.910177 6 1 0 0.801491 0.010401 -1.129627 7 6 0 1.903289 0.050819 1.964577 8 1 0 2.579790 -0.769166 2.246583 9 6 0 2.233655 0.909308 0.912004 10 1 0 3.180201 0.784936 0.366675 11 1 0 1.401604 2.346524 -0.487856 12 1 0 0.257516 -0.637606 3.201918 13 6 0 0.283305 2.377142 1.411096 14 1 0 0.747526 3.316337 1.823915 15 1 0 -0.649761 2.696992 0.872619 16 6 0 -0.074355 1.448802 2.566757 17 1 0 -1.187381 1.296339 2.611035 18 1 0 0.208780 1.932184 3.541252 19 6 0 -1.720374 -0.453954 1.017720 20 6 0 -1.193091 0.948824 -0.698785 21 8 0 -2.229621 0.547890 0.166695 22 8 0 -2.511467 -0.936856 1.812773 23 8 0 -1.483343 1.796490 -1.526433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.172975 0.000000 3 C 2.919220 2.710129 0.000000 4 C 1.410966 2.921899 2.165609 0.000000 5 H 1.092543 2.421319 3.623443 2.236805 0.000000 6 H 2.235088 3.635614 2.421720 1.092679 2.697245 7 C 2.632237 1.393800 2.394102 2.984524 2.633440 8 H 3.258196 2.172778 3.394564 3.765121 2.878728 9 C 2.985917 2.394327 1.394659 2.636238 3.273112 10 H 3.776737 3.396566 2.173555 3.276555 3.894163 11 H 3.661777 3.800370 1.102155 2.552536 4.399082 12 H 2.562885 1.102517 3.800805 3.667427 2.503629 13 C 3.190117 2.517888 1.486795 2.827775 4.052399 14 H 4.278298 3.258229 2.115602 3.881136 5.074112 15 H 3.400850 3.291973 2.151175 2.880360 4.419566 16 C 2.840628 1.490022 2.521153 3.192425 3.517138 17 H 2.894879 2.152036 3.296695 3.404526 3.662566 18 H 3.892681 2.120387 3.265368 4.280117 4.439012 19 C 1.487686 2.830070 3.767824 2.330571 2.248050 20 C 2.329391 3.765474 2.831147 1.488036 3.347206 21 O 2.359989 3.705089 3.708850 2.360502 3.343715 22 O 2.503229 3.377977 4.843603 3.539905 2.929391 23 O 3.537385 4.837135 3.376919 2.501927 4.533045 6 7 8 9 10 6 H 0.000000 7 C 3.284767 0.000000 8 H 3.894723 1.099799 0.000000 9 C 2.650922 1.397875 2.172138 0.000000 10 H 2.914977 2.173183 2.511928 1.099455 0.000000 11 H 2.495892 3.396524 4.309618 2.171983 2.516384 12 H 4.413400 2.171061 2.514544 3.397318 4.313272 13 C 3.510734 2.888333 3.983860 2.491485 3.466691 14 H 4.433456 3.466869 4.497463 2.972196 3.801243 15 H 3.651423 3.835709 4.932751 3.392854 4.310516 16 C 4.061940 2.495606 3.473670 2.890704 3.984120 17 H 4.427392 3.394328 4.311695 3.839269 4.937049 18 H 5.085437 2.982750 3.820360 3.472656 4.497050 19 C 3.344626 3.779188 4.483400 4.183778 5.096503 20 C 2.246023 4.181803 5.085402 3.786660 4.504192 21 O 3.340207 4.534359 5.402871 4.539488 5.418705 22 O 4.531082 4.526435 5.112456 5.170676 6.119710 23 O 2.927120 5.167571 6.109607 4.533116 5.133785 11 12 13 14 15 11 H 0.000000 12 H 4.881434 0.000000 13 C 2.203986 3.506624 0.000000 14 H 2.590876 4.215764 1.126058 0.000000 15 H 2.486326 4.167533 1.123777 1.800267 0.000000 16 C 3.509276 2.206052 1.524889 2.171402 2.181553 17 H 4.172392 2.485360 2.184240 2.905824 2.296292 18 H 4.222348 2.592556 2.177408 2.270545 2.905793 19 C 4.456027 2.952371 3.490641 4.577725 3.331025 20 C 2.954742 4.453819 2.944730 3.966752 2.412594 21 O 4.104792 4.099248 3.348059 4.390226 2.759154 22 O 5.602285 3.112321 4.353697 5.358247 4.189832 23 O 3.115140 5.595777 3.476677 4.302504 2.694664 16 17 18 19 20 16 C 0.000000 17 H 1.124292 0.000000 18 H 1.124040 1.794121 0.000000 19 C 2.954551 2.426161 3.972846 0.000000 20 C 3.487881 3.328018 4.572762 2.278640 0.000000 21 O 3.349196 2.760660 4.387450 1.409705 1.408615 22 O 3.492760 2.716172 4.314949 1.221119 3.406145 23 O 4.342849 4.178084 5.344449 3.404908 1.219749 21 22 23 21 O 0.000000 22 O 2.234610 0.000000 23 O 2.232177 4.436048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294690 0.705680 -1.096412 2 6 0 -1.368503 1.356882 0.141143 3 6 0 -1.375752 -1.353191 0.125273 4 6 0 0.291118 -0.705281 -1.096046 5 1 0 -0.066845 1.350919 -1.900532 6 1 0 -0.060439 -1.346307 -1.908106 7 6 0 -2.301998 0.708076 -0.665279 8 1 0 -2.900128 1.269863 -1.397531 9 6 0 -2.310323 -0.689768 -0.669411 10 1 0 -2.927565 -1.241909 -1.392567 11 1 0 -1.218427 -2.438406 0.014356 12 1 0 -1.205774 2.442926 0.043309 13 6 0 -0.974217 -0.768650 1.432040 14 1 0 -1.703188 -1.142263 2.204712 15 1 0 0.035240 -1.156952 1.737149 16 6 0 -0.971834 0.756176 1.445740 17 1 0 0.039113 1.139271 1.754378 18 1 0 -1.692383 1.128173 2.224130 19 6 0 1.427913 1.138031 -0.234967 20 6 0 1.424268 -1.140606 -0.235399 21 8 0 2.075127 -0.003097 0.280987 22 8 0 1.897909 2.216479 0.092424 23 8 0 1.887991 -2.219557 0.094165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204468 0.8791706 0.6743806 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4595448615 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.009108 0.000482 0.009332 Ang= -1.50 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) = -0.503565146585E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000543562 0.000813592 0.000332700 2 6 -0.000389743 -0.000187590 0.000669864 3 6 0.001110749 -0.001126471 -0.001098266 4 6 0.000009381 -0.001010929 0.000391351 5 1 -0.000124780 -0.000054167 -0.000369454 6 1 0.000208033 -0.000046426 0.000148534 7 6 0.000976275 0.000958212 -0.001226529 8 1 -0.000009970 0.000336884 0.000094575 9 6 0.000107345 -0.000897921 0.001115873 10 1 -0.000264639 -0.000377948 -0.000163423 11 1 0.000189267 0.000283007 -0.000043386 12 1 -0.000055418 0.000035110 -0.000139916 13 6 -0.002097325 0.000339436 0.003155478 14 1 0.000001623 0.000098645 0.000152671 15 1 -0.000286707 0.000095500 0.000144805 16 6 -0.000411327 -0.000666120 -0.002634072 17 1 -0.000111155 0.000186969 -0.000652131 18 1 0.001092742 0.000796591 0.000384042 19 6 -0.001006734 -0.000935933 0.000469403 20 6 0.000530694 -0.000614147 0.000366106 21 8 -0.000597763 -0.000419920 0.000704290 22 8 0.000919804 0.000855868 -0.000545619 23 8 -0.000333914 0.001537759 -0.001256899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155478 RMS 0.000827374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174087 RMS 0.000385869 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09077 0.00055 0.00455 0.00731 0.01315 Eigenvalues --- 0.01480 0.01890 0.02197 0.02366 0.02605 Eigenvalues --- 0.02782 0.03214 0.03286 0.03491 0.03850 Eigenvalues --- 0.04656 0.04816 0.05365 0.05468 0.06090 Eigenvalues --- 0.06829 0.06962 0.07158 0.07516 0.07834 Eigenvalues --- 0.08152 0.08670 0.10295 0.10571 0.11118 Eigenvalues --- 0.11289 0.12195 0.13324 0.15463 0.15691 Eigenvalues --- 0.16049 0.16465 0.20507 0.21846 0.24998 Eigenvalues --- 0.27051 0.27753 0.31274 0.33038 0.33511 Eigenvalues --- 0.34230 0.34241 0.34306 0.34413 0.34509 Eigenvalues --- 0.34792 0.35276 0.35822 0.35866 0.38879 Eigenvalues --- 0.39036 0.40239 0.51768 0.54674 0.69674 Eigenvalues --- 0.85221 0.90510 1.080201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D15 D30 1 0.51866 0.51063 -0.16971 0.15241 0.15058 D17 D23 D24 R2 D60 1 -0.14651 -0.13793 -0.13486 -0.13225 0.13140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15820 0.51063 -0.00025 -0.09077 2 R2 -0.01349 -0.13225 0.00008 0.00055 3 R3 0.00862 -0.00276 -0.00025 0.00455 4 R4 -0.00869 0.04221 -0.00006 0.00731 5 R5 0.04979 -0.09579 -0.00022 0.01315 6 R6 0.00661 -0.00434 -0.00011 0.01480 7 R7 -0.00285 -0.01390 0.00011 0.01890 8 R8 -0.13973 0.51866 -0.00021 0.02197 9 R9 0.03198 -0.10704 0.00021 0.02366 10 R10 0.00666 -0.00371 0.00016 0.02605 11 R11 0.02373 -0.01650 -0.00009 0.02782 12 R12 0.00860 -0.00616 -0.00014 0.03214 13 R13 0.00066 0.03068 0.00024 0.03286 14 R14 0.00124 0.00085 0.00011 0.03491 15 R15 -0.02485 0.10329 -0.00001 0.03850 16 R16 0.00128 0.00337 -0.00008 0.04656 17 R17 0.00366 -0.00338 0.00000 0.04816 18 R18 0.00970 0.00864 -0.00001 0.05365 19 R19 -0.01344 0.00003 -0.00010 0.05468 20 R20 0.37780 0.03193 0.00019 0.06090 21 R21 0.00390 0.00643 -0.00009 0.06829 22 R22 0.00427 -0.00304 0.00023 0.06962 23 R23 -0.00900 0.00080 0.00026 0.07158 24 R24 -0.01144 -0.04940 0.00005 0.07516 25 R25 -0.01120 0.01619 -0.00035 0.07834 26 R26 -0.00356 0.00879 -0.00003 0.08152 27 A1 -0.04511 0.00567 -0.00004 0.08670 28 A2 0.06197 -0.07845 0.00019 0.10295 29 A3 0.05016 -0.04461 0.00012 0.10571 30 A4 -0.01097 0.04309 -0.00001 0.11118 31 A5 0.01820 0.01619 -0.00011 0.11289 32 A6 -0.04350 0.00008 0.00033 0.12195 33 A7 0.03166 -0.08353 0.00011 0.13324 34 A8 -0.00421 -0.01730 -0.00011 0.15463 35 A9 -0.00234 -0.04042 -0.00007 0.15691 36 A10 0.02536 0.00032 0.00018 0.16049 37 A11 -0.07046 0.04180 -0.00017 0.16465 38 A12 0.03459 0.01382 -0.00017 0.20507 39 A13 -0.00026 -0.07110 0.00053 0.21846 40 A14 0.06937 -0.03110 -0.00017 0.24998 41 A15 0.01871 -0.03385 0.00160 0.27051 42 A16 -0.00815 0.03327 -0.00152 0.27753 43 A17 -0.02104 0.03354 0.00052 0.31274 44 A18 -0.00524 -0.01221 0.00002 0.33038 45 A19 0.08437 -0.02857 0.00016 0.33511 46 A20 -0.01956 0.04049 0.00050 0.34230 47 A21 -0.01437 0.01536 0.00042 0.34241 48 A22 0.00573 -0.06703 -0.00007 0.34306 49 A23 0.01721 -0.07190 0.00039 0.34413 50 A24 -0.02160 0.03137 0.00026 0.34509 51 A25 -0.02591 0.01198 0.00075 0.34792 52 A26 0.01890 0.01488 0.00000 0.35276 53 A27 0.01228 -0.02341 0.00002 0.35822 54 A28 -0.00331 0.01878 -0.00022 0.35866 55 A29 -0.00533 0.01990 -0.00099 0.38879 56 A30 0.01017 -0.03913 0.00113 0.39036 57 A31 0.01002 -0.00699 -0.00014 0.40239 58 A32 0.02033 -0.01194 -0.00015 0.51768 59 A33 -0.05399 0.02634 -0.00051 0.54674 60 A34 -0.01369 -0.00344 0.00098 0.69674 61 A35 0.02171 -0.03034 0.00009 0.85221 62 A36 0.01790 0.02316 0.00217 0.90510 63 A37 -0.04962 0.01770 -0.00302 1.08020 64 A38 0.07525 0.01180 0.000001000.00000 65 A39 0.06302 0.00577 0.000001000.00000 66 A40 0.05242 -0.01643 0.000001000.00000 67 A41 0.05869 -0.00317 0.000001000.00000 68 A42 0.07969 0.03523 0.000001000.00000 69 A43 -0.35916 -0.03646 0.000001000.00000 70 A44 -0.01364 -0.00351 0.000001000.00000 71 A45 0.02453 0.01194 0.000001000.00000 72 A46 -0.01106 -0.00840 0.000001000.00000 73 A47 0.00284 -0.00183 0.000001000.00000 74 A48 0.00539 -0.00020 0.000001000.00000 75 A49 -0.00826 0.00210 0.000001000.00000 76 A50 0.00690 -0.02549 0.000001000.00000 77 A51 -0.01005 0.02583 0.000001000.00000 78 D1 0.03618 -0.00492 0.000001000.00000 79 D2 0.00519 0.01218 0.000001000.00000 80 D3 -0.02923 0.01232 0.000001000.00000 81 D4 0.03805 0.01226 0.000001000.00000 82 D5 0.00705 0.02936 0.000001000.00000 83 D6 -0.02736 0.02950 0.000001000.00000 84 D7 0.00991 -0.00643 0.000001000.00000 85 D8 -0.02109 0.01067 0.000001000.00000 86 D9 -0.05550 0.01081 0.000001000.00000 87 D10 -0.01210 -0.01278 0.000001000.00000 88 D11 0.05485 -0.10536 0.000001000.00000 89 D12 -0.06013 0.07350 0.000001000.00000 90 D13 -0.05232 0.06613 0.000001000.00000 91 D14 0.01463 -0.02645 0.000001000.00000 92 D15 -0.10035 0.15241 0.000001000.00000 93 D16 0.03339 -0.05393 0.000001000.00000 94 D17 0.10034 -0.14651 0.000001000.00000 95 D18 -0.01464 0.03235 0.000001000.00000 96 D19 -0.01233 -0.01838 0.000001000.00000 97 D20 -0.02961 -0.01531 0.000001000.00000 98 D21 0.01145 -0.01181 0.000001000.00000 99 D22 -0.00583 -0.00874 0.000001000.00000 100 D23 0.08157 -0.13793 0.000001000.00000 101 D24 0.06429 -0.13486 0.000001000.00000 102 D25 -0.03245 0.04052 0.000001000.00000 103 D26 0.00345 0.06089 0.000001000.00000 104 D27 -0.01442 -0.03013 0.000001000.00000 105 D28 0.02148 -0.00976 0.000001000.00000 106 D29 -0.03615 0.13021 0.000001000.00000 107 D30 -0.00025 0.15058 0.000001000.00000 108 D31 -0.03473 -0.01714 0.000001000.00000 109 D32 0.14458 -0.00833 0.000001000.00000 110 D33 -0.21920 -0.05752 0.000001000.00000 111 D34 -0.01752 -0.12933 0.000001000.00000 112 D35 0.16179 -0.12052 0.000001000.00000 113 D36 -0.20199 -0.16971 0.000001000.00000 114 D37 -0.03895 0.02048 0.000001000.00000 115 D38 0.14036 0.02929 0.000001000.00000 116 D39 -0.22342 -0.01990 0.000001000.00000 117 D40 -0.00301 0.02520 0.000001000.00000 118 D41 -0.00457 0.01515 0.000001000.00000 119 D42 0.01460 0.00377 0.000001000.00000 120 D43 -0.00170 0.04176 0.000001000.00000 121 D44 -0.00326 0.03171 0.000001000.00000 122 D45 0.01591 0.02033 0.000001000.00000 123 D46 0.01561 0.01276 0.000001000.00000 124 D47 0.01405 0.00271 0.000001000.00000 125 D48 0.03323 -0.00867 0.000001000.00000 126 D49 0.07151 -0.04853 0.000001000.00000 127 D50 0.08305 -0.05541 0.000001000.00000 128 D51 -0.00825 0.02571 0.000001000.00000 129 D52 0.00329 0.01883 0.000001000.00000 130 D53 0.08926 -0.12417 0.000001000.00000 131 D54 0.10080 -0.13105 0.000001000.00000 132 D55 -0.09708 0.00932 0.000001000.00000 133 D56 -0.09719 -0.00483 0.000001000.00000 134 D57 -0.09770 0.03590 0.000001000.00000 135 D58 -0.10247 0.10482 0.000001000.00000 136 D59 -0.10258 0.09066 0.000001000.00000 137 D60 -0.10309 0.13140 0.000001000.00000 138 D61 -0.00878 -0.04824 0.000001000.00000 139 D62 -0.00889 -0.06240 0.000001000.00000 140 D63 -0.00941 -0.02166 0.000001000.00000 141 D64 0.01340 -0.04297 0.000001000.00000 142 D65 0.01883 -0.05418 0.000001000.00000 143 D66 -0.08098 0.01201 0.000001000.00000 144 D67 -0.07554 0.00081 0.000001000.00000 145 D68 -0.09308 0.12713 0.000001000.00000 146 D69 -0.08764 0.11593 0.000001000.00000 147 D70 -0.01142 -0.02284 0.000001000.00000 148 D71 -0.02142 -0.02169 0.000001000.00000 149 D72 0.02042 0.00104 0.000001000.00000 150 D73 0.01042 0.00219 0.000001000.00000 151 D74 -0.04046 0.04103 0.000001000.00000 152 D75 -0.02594 0.02487 0.000001000.00000 153 D76 0.00142 -0.00093 0.000001000.00000 154 D77 0.05395 -0.00729 0.000001000.00000 155 D78 -0.12799 -0.02102 0.000001000.00000 156 D79 0.22679 0.00442 0.000001000.00000 157 D80 0.06097 0.00581 0.000001000.00000 158 D81 -0.12097 -0.00792 0.000001000.00000 159 D82 0.23382 0.01752 0.000001000.00000 160 D83 0.05487 0.01433 0.000001000.00000 161 D84 -0.12707 0.00060 0.000001000.00000 162 D85 0.22772 0.02604 0.000001000.00000 163 D86 0.10065 -0.07766 0.000001000.00000 164 D87 -0.00301 -0.01570 0.000001000.00000 165 D88 0.01033 -0.01829 0.000001000.00000 166 D89 0.01981 -0.00851 0.000001000.00000 167 D90 0.00163 -0.00524 0.000001000.00000 168 D91 -0.00640 0.03599 0.000001000.00000 169 D92 -0.01064 0.04483 0.000001000.00000 RFO step: Lambda0=7.110834407D-07 Lambda=-8.96953906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01474524 RMS(Int)= 0.00008402 Iteration 2 RMS(Cart)= 0.00011067 RMS(Int)= 0.00003132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10633 -0.00020 0.00000 0.00186 0.00185 4.10818 R2 2.66634 -0.00046 0.00000 -0.00269 -0.00270 2.66364 R3 2.06461 -0.00008 0.00000 -0.00063 -0.00063 2.06398 R4 2.81132 0.00023 0.00000 0.00031 0.00031 2.81163 R5 2.63390 0.00054 0.00000 0.00075 0.00075 2.63465 R6 2.08345 -0.00010 0.00000 -0.00053 -0.00053 2.08293 R7 2.81573 -0.00004 0.00000 0.00060 0.00063 2.81636 R8 4.09241 0.00013 0.00000 -0.00065 -0.00063 4.09178 R9 2.63552 0.00029 0.00000 -0.00001 0.00000 2.63552 R10 2.08277 0.00021 0.00000 0.00081 0.00081 2.08358 R11 2.80964 0.00217 0.00000 0.01115 0.01114 2.82078 R12 2.06486 0.00005 0.00000 0.00040 0.00040 2.06527 R13 2.81198 0.00063 0.00000 0.00373 0.00373 2.81571 R14 2.07832 -0.00023 0.00000 -0.00089 -0.00089 2.07743 R15 2.64160 -0.00152 0.00000 -0.00613 -0.00612 2.63548 R16 2.07767 -0.00010 0.00000 -0.00036 -0.00036 2.07731 R17 2.12794 0.00014 0.00000 0.00068 0.00068 2.12863 R18 2.12363 0.00016 0.00000 0.00083 0.00085 2.12448 R19 2.88162 -0.00209 0.00000 -0.00294 -0.00290 2.87873 R20 7.91764 -0.00038 0.00000 0.08256 0.08249 8.00012 R21 2.12460 0.00006 0.00000 0.00006 0.00006 2.12466 R22 2.12413 0.00095 0.00000 0.00130 0.00130 2.12543 R23 2.66396 0.00000 0.00000 0.00033 0.00035 2.66431 R24 2.30758 -0.00096 0.00000 -0.00258 -0.00252 2.30507 R25 2.66190 0.00099 0.00000 0.00369 0.00372 2.66562 R26 2.30499 0.00200 0.00000 0.00350 0.00350 2.30849 A1 1.87297 -0.00013 0.00000 -0.00062 -0.00076 1.87221 A2 1.55970 0.00022 0.00000 0.00645 0.00650 1.56620 A3 1.73773 -0.00005 0.00000 -0.00722 -0.00715 1.73058 A4 2.20178 -0.00016 0.00000 -0.00208 -0.00207 2.19970 A5 1.86753 0.00026 0.00000 0.00167 0.00168 1.86921 A6 2.10205 -0.00014 0.00000 0.00054 0.00053 2.10258 A7 1.61442 0.00018 0.00000 -0.00436 -0.00439 1.61003 A8 1.70288 -0.00007 0.00000 -0.00088 -0.00085 1.70203 A9 1.74576 -0.00015 0.00000 0.00200 0.00198 1.74774 A10 2.10140 0.00004 0.00000 0.00141 0.00140 2.10280 A11 2.09118 -0.00018 0.00000 0.00132 0.00131 2.09249 A12 2.02142 0.00015 0.00000 -0.00137 -0.00136 2.02006 A13 1.62294 0.00002 0.00000 0.00266 0.00261 1.62555 A14 1.69911 0.00013 0.00000 0.00432 0.00438 1.70349 A15 1.74181 -0.00010 0.00000 -0.00506 -0.00507 1.73673 A16 2.10213 -0.00006 0.00000 -0.00228 -0.00228 2.09985 A17 2.08836 0.00004 0.00000 0.00102 0.00104 2.08940 A18 2.02307 0.00000 0.00000 0.00044 0.00043 2.02350 A19 1.87683 0.00002 0.00000 0.00067 0.00056 1.87739 A20 2.19848 -0.00010 0.00000 -0.00077 -0.00077 2.19772 A21 1.86583 0.00009 0.00000 0.00018 0.00017 1.86600 A22 1.56676 -0.00003 0.00000 -0.00600 -0.00597 1.56079 A23 1.74409 -0.00011 0.00000 0.00585 0.00591 1.75000 A24 2.09812 0.00006 0.00000 0.00087 0.00088 2.09900 A25 2.10794 0.00000 0.00000 -0.00024 -0.00024 2.10771 A26 2.06143 0.00005 0.00000 0.00101 0.00099 2.06242 A27 2.10086 -0.00005 0.00000 -0.00135 -0.00135 2.09951 A28 2.06009 0.00004 0.00000 0.00081 0.00078 2.06087 A29 2.10842 0.00008 0.00000 -0.00007 -0.00008 2.10835 A30 2.10304 -0.00012 0.00000 -0.00197 -0.00197 2.10107 A31 1.87320 0.00026 0.00000 0.00503 0.00505 1.87824 A32 1.92343 0.00036 0.00000 -0.00001 -0.00001 1.92342 A33 1.98390 -0.00078 0.00000 -0.00338 -0.00341 1.98049 A34 1.85518 -0.00021 0.00000 -0.00108 -0.00111 1.85407 A35 1.90352 0.00018 0.00000 0.00058 0.00060 1.90413 A36 1.91950 0.00021 0.00000 -0.00085 -0.00082 1.91867 A37 1.58536 -0.00029 0.00000 -0.01178 -0.01173 1.57363 A38 1.97671 0.00090 0.00000 0.00206 0.00206 1.97876 A39 1.92023 0.00004 0.00000 0.00144 0.00144 1.92166 A40 1.87784 -0.00025 0.00000 -0.00262 -0.00262 1.87522 A41 1.92261 -0.00051 0.00000 -0.00083 -0.00083 1.92178 A42 1.91362 -0.00076 0.00000 -0.00263 -0.00263 1.91100 A43 1.84787 0.00055 0.00000 0.00255 0.00255 1.85042 A44 1.90329 0.00001 0.00000 -0.00033 -0.00038 1.90291 A45 2.35336 -0.00008 0.00000 -0.00048 -0.00044 2.35292 A46 2.02647 0.00006 0.00000 0.00084 0.00084 2.02732 A47 1.90460 -0.00033 0.00000 -0.00176 -0.00179 1.90282 A48 2.35260 0.00006 0.00000 0.00035 0.00035 2.35295 A49 2.02596 0.00027 0.00000 0.00145 0.00145 2.02741 A50 1.88323 -0.00004 0.00000 0.00013 0.00014 1.88337 A51 0.68100 0.00029 0.00000 -0.01187 -0.01189 0.66912 D1 -1.04341 0.00012 0.00000 -0.02049 -0.02049 -1.06390 D2 3.12589 0.00005 0.00000 -0.02102 -0.02102 3.10487 D3 1.06620 -0.00005 0.00000 -0.01984 -0.01985 1.04634 D4 1.18915 0.00000 0.00000 -0.02038 -0.02037 1.16879 D5 -0.92473 -0.00007 0.00000 -0.02090 -0.02090 -0.94563 D6 -2.98442 -0.00017 0.00000 -0.01972 -0.01973 -3.00415 D7 -2.98582 -0.00011 0.00000 -0.01924 -0.01925 -3.00507 D8 1.18348 -0.00017 0.00000 -0.01976 -0.01978 1.16371 D9 -0.87621 -0.00027 0.00000 -0.01858 -0.01861 -0.89482 D10 0.00655 0.00002 0.00000 0.02500 0.02500 0.03156 D11 1.80329 -0.00005 0.00000 0.01719 0.01716 1.82045 D12 -1.85326 0.00010 0.00000 0.01806 0.01804 -1.83522 D13 -1.77925 -0.00009 0.00000 0.01795 0.01799 -1.76126 D14 0.01749 -0.00016 0.00000 0.01014 0.01014 0.02763 D15 2.64412 -0.00001 0.00000 0.01101 0.01102 2.65514 D16 1.85834 0.00001 0.00000 0.01732 0.01735 1.87569 D17 -2.62811 -0.00006 0.00000 0.00951 0.00951 -2.61860 D18 -0.00148 0.00009 0.00000 0.01038 0.01039 0.00891 D19 1.93419 -0.00017 0.00000 -0.01472 -0.01483 1.91937 D20 -1.22057 -0.00005 0.00000 -0.01139 -0.01150 -1.23207 D21 -0.01250 -0.00008 0.00000 -0.01169 -0.01168 -0.02418 D22 3.11593 0.00003 0.00000 -0.00836 -0.00836 3.10757 D23 -2.69213 0.00003 0.00000 -0.01135 -0.01136 -2.70349 D24 0.43630 0.00014 0.00000 -0.00803 -0.00803 0.42826 D25 -1.76760 -0.00005 0.00000 0.00124 0.00122 -1.76638 D26 1.20238 -0.00007 0.00000 -0.00276 -0.00281 1.19958 D27 -0.01740 -0.00003 0.00000 -0.00221 -0.00221 -0.01961 D28 2.95259 -0.00004 0.00000 -0.00621 -0.00624 2.94635 D29 2.71699 0.00004 0.00000 0.00129 0.00131 2.71830 D30 -0.59621 0.00003 0.00000 -0.00271 -0.00272 -0.59893 D31 -1.14666 -0.00030 0.00000 -0.00366 -0.00363 -1.15030 D32 1.01347 -0.00028 0.00000 -0.00216 -0.00213 1.01134 D33 3.01876 0.00026 0.00000 0.00017 0.00019 3.01895 D34 0.57707 -0.00023 0.00000 -0.00726 -0.00727 0.56980 D35 2.73720 -0.00021 0.00000 -0.00575 -0.00577 2.73143 D36 -1.54069 0.00033 0.00000 -0.00343 -0.00344 -1.54414 D37 -2.95374 -0.00018 0.00000 -0.00332 -0.00333 -2.95707 D38 -0.79362 -0.00016 0.00000 -0.00182 -0.00182 -0.79544 D39 1.21168 0.00038 0.00000 0.00051 0.00050 1.21218 D40 1.03048 -0.00003 0.00000 -0.02184 -0.02186 1.00862 D41 -1.20222 0.00008 0.00000 -0.01879 -0.01881 -1.22103 D42 2.97478 0.00003 0.00000 -0.01905 -0.01908 2.95571 D43 -3.13703 -0.00007 0.00000 -0.02308 -0.02308 3.12308 D44 0.91345 0.00004 0.00000 -0.02002 -0.02003 0.89343 D45 -1.19273 -0.00001 0.00000 -0.02028 -0.02029 -1.21302 D46 -1.07758 -0.00006 0.00000 -0.02268 -0.02269 -1.10027 D47 2.97291 0.00005 0.00000 -0.01963 -0.01965 2.95326 D48 0.86673 0.00000 0.00000 -0.01989 -0.01991 0.84682 D49 -1.19124 -0.00005 0.00000 -0.00302 -0.00297 -1.19422 D50 1.78787 -0.00005 0.00000 -0.01174 -0.01171 1.77615 D51 -2.94231 -0.00021 0.00000 -0.00933 -0.00931 -2.95162 D52 0.03680 -0.00021 0.00000 -0.01805 -0.01805 0.01875 D53 0.60732 -0.00016 0.00000 -0.00715 -0.00714 0.60018 D54 -2.69675 -0.00016 0.00000 -0.01586 -0.01588 -2.71263 D55 -3.02072 -0.00016 0.00000 0.00036 0.00029 -3.02043 D56 -1.00766 -0.00008 0.00000 0.00186 0.00177 -1.00589 D57 1.15611 -0.00009 0.00000 -0.00177 -0.00184 1.15428 D58 1.53181 -0.00013 0.00000 0.00000 0.00000 1.53181 D59 -2.73832 -0.00005 0.00000 0.00151 0.00148 -2.73684 D60 -0.57454 -0.00006 0.00000 -0.00212 -0.00212 -0.57667 D61 -1.21962 -0.00007 0.00000 0.00272 0.00271 -1.21691 D62 0.79344 0.00002 0.00000 0.00422 0.00419 0.79763 D63 2.95721 0.00001 0.00000 0.00060 0.00058 2.95780 D64 0.01501 -0.00008 0.00000 -0.00589 -0.00590 0.00911 D65 -3.11894 -0.00012 0.00000 -0.01115 -0.01117 -3.13012 D66 -1.93788 -0.00009 0.00000 -0.00901 -0.00893 -1.94681 D67 1.21135 -0.00013 0.00000 -0.01426 -0.01420 1.19715 D68 2.67716 0.00000 0.00000 -0.00565 -0.00565 2.67151 D69 -0.45680 -0.00004 0.00000 -0.01090 -0.01092 -0.46771 D70 -0.00955 0.00023 0.00000 0.00928 0.00929 -0.00027 D71 -2.98919 0.00021 0.00000 0.01779 0.01780 -2.97138 D72 2.96115 0.00023 0.00000 0.00540 0.00539 2.96655 D73 -0.01848 0.00020 0.00000 0.01391 0.01391 -0.00457 D74 1.66318 -0.00033 0.00000 -0.00754 -0.00759 1.65559 D75 -2.59562 0.00005 0.00000 -0.00221 -0.00226 -2.59788 D76 -0.53740 0.00026 0.00000 -0.00258 -0.00260 -0.54000 D77 -0.00393 0.00018 0.00000 0.00853 0.00852 0.00459 D78 -2.16275 -0.00015 0.00000 0.00577 0.00577 -2.15698 D79 2.09358 -0.00007 0.00000 0.00470 0.00470 2.09828 D80 -2.09315 0.00023 0.00000 0.00392 0.00391 -2.08924 D81 2.03122 -0.00010 0.00000 0.00116 0.00116 2.03238 D82 0.00436 -0.00003 0.00000 0.00009 0.00008 0.00445 D83 2.16198 0.00025 0.00000 0.00537 0.00537 2.16735 D84 0.00316 -0.00008 0.00000 0.00261 0.00262 0.00578 D85 -2.02370 0.00000 0.00000 0.00154 0.00154 -2.02215 D86 -1.40796 0.00002 0.00000 -0.00781 -0.00784 -1.41581 D87 0.02189 0.00003 0.00000 0.00796 0.00793 0.02982 D88 -3.10931 -0.00006 0.00000 0.00535 0.00531 -3.10400 D89 2.04156 -0.00009 0.00000 0.00436 0.00433 2.04589 D90 -1.11389 0.00003 0.00000 0.00786 0.00783 -1.10606 D91 -0.02283 0.00003 0.00000 -0.00144 -0.00142 -0.02425 D92 3.11273 0.00006 0.00000 0.00271 0.00274 3.11547 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.075096 0.001800 NO RMS Displacement 0.014772 0.001200 NO Predicted change in Energy=-4.549417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276752 -0.681827 0.692040 2 6 0 0.611600 0.138135 2.498853 3 6 0 1.264866 1.784272 0.448633 4 6 0 0.038091 0.196215 -0.364705 5 1 0 0.205238 -1.640449 0.896133 6 1 0 0.791484 0.025013 -1.137688 7 6 0 1.899060 0.051726 1.970866 8 1 0 2.571411 -0.768618 2.259832 9 6 0 2.236067 0.898937 0.915563 10 1 0 3.178007 0.756314 0.367120 11 1 0 1.424174 2.340733 -0.489804 12 1 0 0.242741 -0.627208 3.201080 13 6 0 0.289019 2.384091 1.405749 14 1 0 0.753054 3.321969 1.822737 15 1 0 -0.639636 2.708237 0.861306 16 6 0 -0.080588 1.456741 2.556413 17 1 0 -1.194436 1.307351 2.590003 18 1 0 0.197241 1.941006 3.532790 19 6 0 -1.713267 -0.474787 1.019545 20 6 0 -1.203888 0.955894 -0.681735 21 8 0 -2.233285 0.537362 0.187125 22 8 0 -2.495995 -0.976595 1.809107 23 8 0 -1.502213 1.817735 -1.494473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173955 0.000000 3 C 2.918471 2.709230 0.000000 4 C 1.409537 2.921001 2.165275 0.000000 5 H 1.092212 2.428415 3.612725 2.234052 0.000000 6 H 2.233530 3.642744 2.415677 1.092892 2.693302 7 C 2.628242 1.394198 2.391885 2.989812 2.624412 8 H 3.252313 2.172599 3.391865 3.773169 2.866799 9 C 2.977085 2.392596 1.394658 2.638939 3.251634 10 H 3.756219 3.393063 2.173350 3.272361 3.855085 11 H 3.664119 3.800498 1.102584 2.556527 4.388215 12 H 2.562838 1.102239 3.799466 3.665342 2.518103 13 C 3.198332 2.518581 1.492693 2.825646 4.057542 14 H 4.285949 3.257905 2.124765 3.881548 5.077824 15 H 3.413629 3.294325 2.156650 2.876225 4.430135 16 C 2.843912 1.490356 2.521956 3.183699 3.525736 17 H 2.898488 2.153403 3.295616 3.388812 3.676657 18 H 3.895354 2.119214 3.267479 4.273183 4.447342 19 C 1.487850 2.822947 3.781344 2.331019 2.248257 20 C 2.330014 3.752448 2.838783 1.490011 3.349075 21 O 2.359954 3.687390 3.722933 2.362213 3.345438 22 O 2.501952 3.372762 4.859769 3.538720 2.927607 23 O 3.539831 4.820365 3.381346 2.505642 4.537557 6 7 8 9 10 6 H 0.000000 7 C 3.300083 0.000000 8 H 3.916776 1.099327 0.000000 9 C 2.658270 1.394635 2.168007 0.000000 10 H 2.914573 2.168906 2.505142 1.099265 0.000000 11 H 2.486485 3.394108 4.306357 2.170944 2.514086 12 H 4.421699 2.172043 2.515680 3.395005 4.308277 13 C 3.505252 2.889899 3.984763 2.497390 3.474861 14 H 4.431197 3.468395 4.497819 2.982176 3.818613 15 H 3.639199 3.838379 4.935100 3.397966 4.316088 16 C 4.056690 2.497186 3.474663 2.893168 3.987737 17 H 4.414062 3.395532 4.312802 3.839127 4.935900 18 H 5.083062 2.984154 3.820886 3.477441 4.506655 19 C 3.343237 3.772417 4.470247 4.182722 5.085846 20 C 2.248542 4.181160 5.087203 3.793137 4.510092 21 O 3.341685 4.527013 5.393218 4.542738 5.418710 22 O 4.527067 4.516649 5.091661 5.168022 6.105457 23 O 2.932949 5.166819 6.113791 4.541717 5.147484 11 12 13 14 15 11 H 0.000000 12 H 4.881299 0.000000 13 C 2.209882 3.506177 0.000000 14 H 2.600206 4.213817 1.126420 0.000000 15 H 2.493966 4.168732 1.124229 1.800167 0.000000 16 C 3.510725 2.205217 1.523356 2.170787 2.179946 17 H 4.172554 2.486245 2.182307 2.905185 2.293180 18 H 4.224501 2.589947 2.174638 2.267216 2.902729 19 C 4.477591 2.933989 3.511622 4.598175 3.362940 20 C 2.976798 4.435674 2.937024 3.962362 2.402095 21 O 4.133689 4.070731 3.355215 4.398577 2.776136 22 O 5.626489 3.091979 4.383288 5.388336 4.233484 23 O 3.137933 5.574121 3.455512 4.284020 2.662091 16 17 18 19 20 16 C 0.000000 17 H 1.124323 0.000000 18 H 1.124729 1.796422 0.000000 19 C 2.959460 2.431366 3.975236 0.000000 20 C 3.463849 3.290574 4.549267 2.280498 0.000000 21 O 3.330598 2.728720 4.367052 1.409890 1.410584 22 O 3.509100 2.742310 4.328626 1.219788 3.407103 23 O 4.308249 4.127731 5.308174 3.408884 1.221602 21 22 23 21 O 0.000000 22 O 2.234258 0.000000 23 O 2.236424 4.439541 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298202 0.713934 -1.091109 2 6 0 -1.344455 1.363915 0.175888 3 6 0 -1.400365 -1.343436 0.091927 4 6 0 0.284455 -0.695478 -1.103877 5 1 0 -0.064384 1.367248 -1.887751 6 1 0 -0.069054 -1.325810 -1.923710 7 6 0 -2.291377 0.750932 -0.643487 8 1 0 -2.881880 1.340700 -1.359029 9 6 0 -2.320823 -0.642712 -0.687056 10 1 0 -2.937528 -1.162706 -1.433824 11 1 0 -1.267664 -2.429359 -0.045380 12 1 0 -1.161393 2.448487 0.104317 13 6 0 -0.985994 -0.797553 1.417989 14 1 0 -1.720167 -1.172641 2.185533 15 1 0 0.016339 -1.212699 1.712728 16 6 0 -0.951366 0.724728 1.463553 17 1 0 0.069164 1.079023 1.775157 18 1 0 -1.662343 1.092818 2.253512 19 6 0 1.439153 1.132502 -0.232779 20 6 0 1.412005 -1.147819 -0.241234 21 8 0 2.073007 -0.016862 0.281985 22 8 0 1.920913 2.204304 0.094374 23 8 0 1.861368 -2.234834 0.088586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192788 0.8796646 0.6748330 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4537422822 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007091 -0.000499 0.005263 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503382505321E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334529 0.000071237 0.000949606 2 6 -0.000564589 -0.000041665 0.000409928 3 6 -0.001544463 0.001451228 0.001081385 4 6 -0.000517602 0.000727597 -0.000988045 5 1 -0.000072874 -0.000291236 -0.000129159 6 1 -0.000006420 0.000055375 0.000079669 7 6 -0.000339568 -0.001228245 0.001279559 8 1 0.000145383 -0.000112498 0.000408090 9 6 0.000106628 0.001326003 -0.001333235 10 1 0.000183816 0.000148529 -0.000139648 11 1 -0.000309902 0.000088136 0.000359039 12 1 0.000069448 -0.000124379 0.000036175 13 6 0.000780961 -0.000907586 -0.000091663 14 1 0.000249321 -0.000494872 -0.000377018 15 1 0.000278627 0.000079538 0.000071533 16 6 0.000097377 -0.000909783 -0.001650968 17 1 0.000006620 0.000016008 -0.000503336 18 1 0.000699620 0.000554923 0.000302045 19 6 0.001130478 0.000813602 -0.001177276 20 6 -0.000299735 0.000814408 -0.000606067 21 8 0.000693046 0.000174559 -0.001041353 22 8 -0.000918613 -0.000251064 0.001197697 23 8 0.000466970 -0.001959814 0.001863041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959814 RMS 0.000751756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002736179 RMS 0.000421219 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09100 -0.00258 0.00498 0.00698 0.01323 Eigenvalues --- 0.01480 0.01890 0.02183 0.02383 0.02604 Eigenvalues --- 0.02776 0.03221 0.03281 0.03493 0.03848 Eigenvalues --- 0.04656 0.04816 0.05377 0.05475 0.06077 Eigenvalues --- 0.06830 0.06954 0.07166 0.07525 0.07802 Eigenvalues --- 0.08146 0.08664 0.10319 0.10559 0.11080 Eigenvalues --- 0.11324 0.12225 0.13298 0.15393 0.15669 Eigenvalues --- 0.16043 0.16418 0.20515 0.21866 0.25002 Eigenvalues --- 0.27213 0.27966 0.31305 0.33031 0.33510 Eigenvalues --- 0.34236 0.34256 0.34307 0.34421 0.34514 Eigenvalues --- 0.34829 0.35277 0.35822 0.35869 0.38944 Eigenvalues --- 0.39134 0.40244 0.51761 0.54660 0.69661 Eigenvalues --- 0.85161 0.90626 1.078441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D30 D15 1 0.51884 0.51061 -0.16910 0.15113 0.15064 D17 D23 D24 R2 D60 1 -0.14741 -0.13695 -0.13346 -0.13218 0.13199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15872 0.51061 -0.00023 -0.09100 2 R2 -0.01275 -0.13218 0.00011 -0.00258 3 R3 0.00869 -0.00272 0.00014 0.00498 4 R4 -0.00878 0.04187 0.00014 0.00698 5 R5 0.04960 -0.09578 0.00014 0.01323 6 R6 0.00666 -0.00425 0.00007 0.01480 7 R7 -0.00260 -0.01432 -0.00003 0.01890 8 R8 -0.14058 0.51884 -0.00005 0.02183 9 R9 0.03243 -0.10750 -0.00019 0.02383 10 R10 0.00661 -0.00378 0.00003 0.02604 11 R11 0.02284 -0.01735 -0.00013 0.02776 12 R12 0.00859 -0.00621 0.00014 0.03221 13 R13 0.00055 0.03015 -0.00003 0.03281 14 R14 0.00128 0.00094 -0.00015 0.03493 15 R15 -0.02424 0.10379 -0.00002 0.03848 16 R16 0.00129 0.00337 0.00006 0.04656 17 R17 0.00358 -0.00339 -0.00007 0.04816 18 R18 0.00950 0.00830 0.00007 0.05377 19 R19 -0.01343 0.00065 -0.00017 0.05475 20 R20 0.37018 0.02304 -0.00018 0.06077 21 R21 0.00387 0.00640 -0.00006 0.06830 22 R22 0.00415 -0.00331 -0.00016 0.06954 23 R23 -0.00906 0.00093 0.00027 0.07166 24 R24 -0.01105 -0.04933 -0.00010 0.07525 25 R25 -0.01135 0.01577 -0.00034 0.07802 26 R26 -0.00380 0.00847 0.00017 0.08146 27 A1 -0.04471 0.00571 0.00014 0.08664 28 A2 0.06173 -0.07971 -0.00004 0.10319 29 A3 0.05066 -0.04294 0.00012 0.10559 30 A4 -0.01126 0.04380 0.00004 0.11080 31 A5 0.01830 0.01569 -0.00051 0.11324 32 A6 -0.04358 -0.00032 0.00016 0.12225 33 A7 0.03179 -0.08230 -0.00032 0.13298 34 A8 -0.00385 -0.01730 -0.00008 0.15393 35 A9 -0.00208 -0.04109 -0.00007 0.15669 36 A10 0.02543 -0.00045 -0.00020 0.16043 37 A11 -0.07060 0.04163 0.00018 0.16418 38 A12 0.03446 0.01400 0.00032 0.20515 39 A13 -0.00057 -0.07180 -0.00027 0.21866 40 A14 0.06888 -0.03186 0.00030 0.25002 41 A15 0.01973 -0.03293 -0.00160 0.27213 42 A16 -0.00818 0.03398 -0.00252 0.27966 43 A17 -0.02115 0.03340 -0.00101 0.31305 44 A18 -0.00538 -0.01227 -0.00022 0.33031 45 A19 0.08415 -0.02843 -0.00037 0.33510 46 A20 -0.01932 0.04012 -0.00019 0.34236 47 A21 -0.01468 0.01561 -0.00066 0.34256 48 A22 0.00612 -0.06583 0.00009 0.34307 49 A23 0.01732 -0.07305 -0.00051 0.34421 50 A24 -0.02162 0.03126 -0.00039 0.34514 51 A25 -0.02560 0.01191 -0.00104 0.34829 52 A26 0.01842 0.01537 -0.00029 0.35277 53 A27 0.01261 -0.02364 -0.00009 0.35822 54 A28 -0.00320 0.01822 0.00030 0.35869 55 A29 -0.00541 0.02021 0.00109 0.38944 56 A30 0.01033 -0.03863 -0.00191 0.39134 57 A31 0.00956 -0.00754 -0.00015 0.40244 58 A32 0.02025 -0.01204 0.00001 0.51761 59 A33 -0.05394 0.02714 0.00042 0.54660 60 A34 -0.01365 -0.00299 -0.00011 0.69661 61 A35 0.02198 -0.03076 -0.00045 0.85161 62 A36 0.01813 0.02311 -0.00285 0.90626 63 A37 -0.04851 0.01916 -0.00173 1.07844 64 A38 0.07518 0.01077 0.000001000.00000 65 A39 0.06310 0.00579 0.000001000.00000 66 A40 0.05309 -0.01543 0.000001000.00000 67 A41 0.05881 -0.00265 0.000001000.00000 68 A42 0.08053 0.03542 0.000001000.00000 69 A43 -0.36117 -0.03708 0.000001000.00000 70 A44 -0.01356 -0.00332 0.000001000.00000 71 A45 0.02421 0.01184 0.000001000.00000 72 A46 -0.01078 -0.00849 0.000001000.00000 73 A47 0.00316 -0.00200 0.000001000.00000 74 A48 0.00523 -0.00012 0.000001000.00000 75 A49 -0.00840 0.00214 0.000001000.00000 76 A50 0.00689 -0.02547 0.000001000.00000 77 A51 -0.00946 0.02693 0.000001000.00000 78 D1 0.03816 -0.00306 0.000001000.00000 79 D2 0.00714 0.01422 0.000001000.00000 80 D3 -0.02731 0.01434 0.000001000.00000 81 D4 0.03961 0.01418 0.000001000.00000 82 D5 0.00859 0.03145 0.000001000.00000 83 D6 -0.02585 0.03158 0.000001000.00000 84 D7 0.01132 -0.00480 0.000001000.00000 85 D8 -0.01971 0.01248 0.000001000.00000 86 D9 -0.05415 0.01261 0.000001000.00000 87 D10 -0.01323 -0.01693 0.000001000.00000 88 D11 0.05386 -0.10791 0.000001000.00000 89 D12 -0.06141 0.07063 0.000001000.00000 90 D13 -0.05326 0.06308 0.000001000.00000 91 D14 0.01383 -0.02790 0.000001000.00000 92 D15 -0.10145 0.15064 0.000001000.00000 93 D16 0.03299 -0.05643 0.000001000.00000 94 D17 0.10008 -0.14741 0.000001000.00000 95 D18 -0.01520 0.03113 0.000001000.00000 96 D19 -0.01113 -0.01684 0.000001000.00000 97 D20 -0.02862 -0.01335 0.000001000.00000 98 D21 0.01215 -0.01076 0.000001000.00000 99 D22 -0.00533 -0.00727 0.000001000.00000 100 D23 0.08300 -0.13695 0.000001000.00000 101 D24 0.06551 -0.13346 0.000001000.00000 102 D25 -0.03259 0.04010 0.000001000.00000 103 D26 0.00369 0.06112 0.000001000.00000 104 D27 -0.01419 -0.02997 0.000001000.00000 105 D28 0.02209 -0.00895 0.000001000.00000 106 D29 -0.03696 0.13011 0.000001000.00000 107 D30 -0.00068 0.15113 0.000001000.00000 108 D31 -0.03419 -0.01722 0.000001000.00000 109 D32 0.14621 -0.00840 0.000001000.00000 110 D33 -0.21952 -0.05780 0.000001000.00000 111 D34 -0.01668 -0.12852 0.000001000.00000 112 D35 0.16372 -0.11970 0.000001000.00000 113 D36 -0.20202 -0.16910 0.000001000.00000 114 D37 -0.03896 0.02061 0.000001000.00000 115 D38 0.14143 0.02944 0.000001000.00000 116 D39 -0.22430 -0.01996 0.000001000.00000 117 D40 -0.00183 0.02755 0.000001000.00000 118 D41 -0.00304 0.01690 0.000001000.00000 119 D42 0.01612 0.00547 0.000001000.00000 120 D43 -0.00031 0.04399 0.000001000.00000 121 D44 -0.00152 0.03335 0.000001000.00000 122 D45 0.01764 0.02192 0.000001000.00000 123 D46 0.01678 0.01498 0.000001000.00000 124 D47 0.01557 0.00434 0.000001000.00000 125 D48 0.03474 -0.00709 0.000001000.00000 126 D49 0.07131 -0.04859 0.000001000.00000 127 D50 0.08367 -0.05377 0.000001000.00000 128 D51 -0.00759 0.02650 0.000001000.00000 129 D52 0.00477 0.02132 0.000001000.00000 130 D53 0.09004 -0.12370 0.000001000.00000 131 D54 0.10240 -0.12888 0.000001000.00000 132 D55 -0.09674 0.00914 0.000001000.00000 133 D56 -0.09696 -0.00497 0.000001000.00000 134 D57 -0.09714 0.03603 0.000001000.00000 135 D58 -0.10247 0.10510 0.000001000.00000 136 D59 -0.10269 0.09099 0.000001000.00000 137 D60 -0.10287 0.13199 0.000001000.00000 138 D61 -0.00853 -0.04874 0.000001000.00000 139 D62 -0.00876 -0.06285 0.000001000.00000 140 D63 -0.00893 -0.02185 0.000001000.00000 141 D64 0.01368 -0.04206 0.000001000.00000 142 D65 0.01965 -0.05292 0.000001000.00000 143 D66 -0.08055 0.01337 0.000001000.00000 144 D67 -0.07458 0.00250 0.000001000.00000 145 D68 -0.09309 0.12782 0.000001000.00000 146 D69 -0.08713 0.11696 0.000001000.00000 147 D70 -0.01198 -0.02375 0.000001000.00000 148 D71 -0.02269 -0.02457 0.000001000.00000 149 D72 0.02012 0.00085 0.000001000.00000 150 D73 0.00942 0.00004 0.000001000.00000 151 D74 -0.03911 0.04186 0.000001000.00000 152 D75 -0.02514 0.02520 0.000001000.00000 153 D76 0.00265 -0.00087 0.000001000.00000 154 D77 0.05323 -0.00829 0.000001000.00000 155 D78 -0.12952 -0.02172 0.000001000.00000 156 D79 0.22683 0.00405 0.000001000.00000 157 D80 0.06075 0.00520 0.000001000.00000 158 D81 -0.12200 -0.00823 0.000001000.00000 159 D82 0.23435 0.01754 0.000001000.00000 160 D83 0.05436 0.01343 0.000001000.00000 161 D84 -0.12839 0.00000 0.000001000.00000 162 D85 0.22796 0.02577 0.000001000.00000 163 D86 0.10055 -0.07823 0.000001000.00000 164 D87 -0.00363 -0.01652 0.000001000.00000 165 D88 0.00997 -0.01940 0.000001000.00000 166 D89 0.01970 -0.01004 0.000001000.00000 167 D90 0.00128 -0.00633 0.000001000.00000 168 D91 -0.00620 0.03565 0.000001000.00000 169 D92 -0.01090 0.04423 0.000001000.00000 RFO step: Lambda0=5.822074982D-07 Lambda=-2.58159650D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.03429297 RMS(Int)= 0.00607373 Iteration 2 RMS(Cart)= 0.00599106 RMS(Int)= 0.00019137 Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00019105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10818 -0.00026 0.00000 -0.00442 -0.00440 4.10378 R2 2.66364 0.00071 0.00000 0.00596 0.00607 2.66971 R3 2.06398 0.00020 0.00000 0.00088 0.00088 2.06486 R4 2.81163 -0.00029 0.00000 -0.00269 -0.00264 2.80899 R5 2.63465 -0.00016 0.00000 0.00074 0.00073 2.63538 R6 2.08293 0.00009 0.00000 0.00039 0.00039 2.08332 R7 2.81636 -0.00057 0.00000 -0.00221 -0.00193 2.81444 R8 4.09178 0.00016 0.00000 0.00685 0.00709 4.09887 R9 2.63552 0.00000 0.00000 -0.00064 -0.00067 2.63485 R10 2.08358 -0.00031 0.00000 -0.00255 -0.00255 2.08103 R11 2.82078 -0.00227 0.00000 -0.02185 -0.02190 2.79888 R12 2.06527 -0.00007 0.00000 -0.00061 -0.00061 2.06466 R13 2.81571 -0.00107 0.00000 -0.00793 -0.00791 2.80780 R14 2.07743 0.00028 0.00000 0.00171 0.00171 2.07914 R15 2.63548 0.00192 0.00000 0.01290 0.01286 2.64834 R16 2.07731 0.00021 0.00000 0.00122 0.00122 2.07853 R17 2.12863 -0.00045 0.00000 -0.00226 -0.00226 2.12637 R18 2.12448 -0.00023 0.00000 -0.00143 -0.00128 2.12320 R19 2.87873 -0.00073 0.00000 -0.00227 -0.00195 2.87678 R20 8.00012 -0.00004 0.00000 0.28646 0.28584 8.28597 R21 2.12466 -0.00002 0.00000 -0.00044 -0.00044 2.12422 R22 2.12543 0.00067 0.00000 0.00308 0.00308 2.12851 R23 2.66431 -0.00021 0.00000 -0.00137 -0.00128 2.66303 R24 2.30507 0.00142 0.00000 0.00609 0.00660 2.31166 R25 2.66562 -0.00122 0.00000 -0.00660 -0.00644 2.65918 R26 2.30849 -0.00274 0.00000 -0.00736 -0.00736 2.30113 A1 1.87221 0.00002 0.00000 -0.00371 -0.00459 1.86762 A2 1.56620 -0.00010 0.00000 0.01300 0.01337 1.57958 A3 1.73058 0.00011 0.00000 -0.02394 -0.02353 1.70705 A4 2.19970 0.00028 0.00000 0.00113 0.00115 2.20086 A5 1.86921 -0.00036 0.00000 -0.00001 0.00008 1.86929 A6 2.10258 0.00008 0.00000 0.00486 0.00466 2.10724 A7 1.61003 0.00037 0.00000 -0.00785 -0.00805 1.60198 A8 1.70203 0.00004 0.00000 -0.00173 -0.00159 1.70044 A9 1.74774 -0.00039 0.00000 0.00453 0.00458 1.75232 A10 2.10280 -0.00001 0.00000 0.00364 0.00361 2.10641 A11 2.09249 -0.00044 0.00000 -0.00394 -0.00403 2.08846 A12 2.02006 0.00043 0.00000 0.00235 0.00246 2.02252 A13 1.62555 0.00001 0.00000 0.00693 0.00659 1.63214 A14 1.70349 0.00007 0.00000 0.00500 0.00531 1.70880 A15 1.73673 0.00006 0.00000 -0.00269 -0.00267 1.73406 A16 2.09985 0.00005 0.00000 0.00261 0.00255 2.10241 A17 2.08940 -0.00002 0.00000 -0.00414 -0.00405 2.08535 A18 2.02350 -0.00009 0.00000 -0.00214 -0.00223 2.02127 A19 1.87739 -0.00005 0.00000 0.00288 0.00241 1.87980 A20 2.19772 0.00019 0.00000 0.00401 0.00406 2.20178 A21 1.86600 -0.00016 0.00000 -0.00355 -0.00364 1.86236 A22 1.56079 0.00013 0.00000 -0.01427 -0.01418 1.54661 A23 1.75000 -0.00008 0.00000 0.01453 0.01493 1.76493 A24 2.09900 -0.00004 0.00000 -0.00084 -0.00079 2.09821 A25 2.10771 0.00007 0.00000 -0.00048 -0.00048 2.10723 A26 2.06242 -0.00059 0.00000 -0.00435 -0.00439 2.05803 A27 2.09951 0.00053 0.00000 0.00555 0.00557 2.10508 A28 2.06087 0.00004 0.00000 0.00253 0.00247 2.06334 A29 2.10835 -0.00014 0.00000 -0.00241 -0.00237 2.10598 A30 2.10107 0.00012 0.00000 0.00076 0.00076 2.10183 A31 1.87824 -0.00041 0.00000 -0.00678 -0.00660 1.87165 A32 1.92342 -0.00006 0.00000 -0.00408 -0.00412 1.91930 A33 1.98049 0.00024 0.00000 0.00019 -0.00021 1.98028 A34 1.85407 0.00005 0.00000 -0.00279 -0.00310 1.85096 A35 1.90413 0.00024 0.00000 0.00404 0.00417 1.90829 A36 1.91867 -0.00007 0.00000 0.00895 0.00931 1.92799 A37 1.57363 0.00020 0.00000 -0.05208 -0.05174 1.52188 A38 1.97876 0.00070 0.00000 0.00769 0.00754 1.98630 A39 1.92166 -0.00001 0.00000 0.00128 0.00144 1.92310 A40 1.87522 -0.00024 0.00000 -0.00796 -0.00801 1.86721 A41 1.92178 -0.00047 0.00000 -0.00275 -0.00283 1.91894 A42 1.91100 -0.00040 0.00000 -0.00518 -0.00501 1.90599 A43 1.85042 0.00040 0.00000 0.00670 0.00668 1.85709 A44 1.90291 -0.00002 0.00000 -0.00153 -0.00177 1.90114 A45 2.35292 -0.00002 0.00000 0.00022 0.00026 2.35318 A46 2.02732 0.00003 0.00000 0.00116 0.00122 2.02854 A47 1.90282 0.00048 0.00000 0.00458 0.00453 1.90735 A48 2.35295 -0.00001 0.00000 0.00032 0.00032 2.35328 A49 2.02741 -0.00047 0.00000 -0.00491 -0.00490 2.02251 A50 1.88337 0.00006 0.00000 -0.00008 -0.00001 1.88337 A51 0.66912 -0.00006 0.00000 -0.03805 -0.03809 0.63103 D1 -1.06390 -0.00017 0.00000 -0.05169 -0.05164 -1.11554 D2 3.10487 -0.00023 0.00000 -0.05377 -0.05371 3.05116 D3 1.04634 -0.00059 0.00000 -0.05687 -0.05696 0.98938 D4 1.16879 0.00010 0.00000 -0.04627 -0.04626 1.12252 D5 -0.94563 0.00004 0.00000 -0.04836 -0.04833 -0.99396 D6 -3.00415 -0.00032 0.00000 -0.05145 -0.05159 -3.05574 D7 -3.00507 0.00017 0.00000 -0.04110 -0.04135 -3.04641 D8 1.16371 0.00011 0.00000 -0.04319 -0.04342 1.12029 D9 -0.89482 -0.00025 0.00000 -0.04628 -0.04667 -0.94149 D10 0.03156 -0.00026 0.00000 0.05671 0.05676 0.08831 D11 1.82045 -0.00003 0.00000 0.04206 0.04185 1.86230 D12 -1.83522 -0.00008 0.00000 0.04064 0.04046 -1.79477 D13 -1.76126 -0.00028 0.00000 0.04193 0.04218 -1.71908 D14 0.02763 -0.00005 0.00000 0.02728 0.02728 0.05491 D15 2.65514 -0.00010 0.00000 0.02586 0.02588 2.68102 D16 1.87569 -0.00027 0.00000 0.02831 0.02860 1.90429 D17 -2.61860 -0.00004 0.00000 0.01366 0.01369 -2.60491 D18 0.00891 -0.00009 0.00000 0.01223 0.01230 0.02121 D19 1.91937 0.00013 0.00000 -0.03287 -0.03344 1.88593 D20 -1.23207 0.00014 0.00000 -0.05217 -0.05277 -1.28484 D21 -0.02418 0.00017 0.00000 -0.01942 -0.01940 -0.04357 D22 3.10757 0.00018 0.00000 -0.03872 -0.03873 3.06885 D23 -2.70349 0.00010 0.00000 -0.03098 -0.03101 -2.73449 D24 0.42826 0.00011 0.00000 -0.05028 -0.05034 0.37793 D25 -1.76638 -0.00023 0.00000 -0.00169 -0.00168 -1.76807 D26 1.19958 -0.00007 0.00000 0.00353 0.00345 1.20302 D27 -0.01961 0.00004 0.00000 -0.00794 -0.00793 -0.02753 D28 2.94635 0.00020 0.00000 -0.00272 -0.00279 2.94356 D29 2.71830 0.00009 0.00000 -0.00159 -0.00154 2.71675 D30 -0.59893 0.00025 0.00000 0.00363 0.00359 -0.59534 D31 -1.15030 -0.00001 0.00000 -0.01676 -0.01647 -1.16677 D32 1.01134 -0.00012 0.00000 -0.01376 -0.01354 0.99779 D33 3.01895 0.00022 0.00000 -0.00955 -0.00931 3.00964 D34 0.56980 0.00007 0.00000 -0.02435 -0.02430 0.54550 D35 2.73143 -0.00004 0.00000 -0.02136 -0.02137 2.71006 D36 -1.54414 0.00030 0.00000 -0.01714 -0.01714 -1.56128 D37 -2.95707 0.00003 0.00000 -0.01791 -0.01786 -2.97493 D38 -0.79544 -0.00008 0.00000 -0.01492 -0.01493 -0.81037 D39 1.21218 0.00026 0.00000 -0.01071 -0.01070 1.20147 D40 1.00862 0.00029 0.00000 -0.05003 -0.05007 0.95856 D41 -1.22103 0.00004 0.00000 -0.04941 -0.04945 -1.27048 D42 2.95571 0.00007 0.00000 -0.04702 -0.04705 2.90866 D43 3.12308 0.00035 0.00000 -0.04534 -0.04538 3.07770 D44 0.89343 0.00011 0.00000 -0.04472 -0.04476 0.84867 D45 -1.21302 0.00013 0.00000 -0.04233 -0.04236 -1.25538 D46 -1.10027 0.00029 0.00000 -0.04692 -0.04697 -1.14724 D47 2.95326 0.00005 0.00000 -0.04630 -0.04635 2.90691 D48 0.84682 0.00007 0.00000 -0.04391 -0.04395 0.80287 D49 -1.19422 -0.00002 0.00000 0.00406 0.00432 -1.18990 D50 1.77615 0.00011 0.00000 0.00996 0.01015 1.78631 D51 -2.95162 -0.00012 0.00000 -0.00642 -0.00636 -2.95798 D52 0.01875 0.00001 0.00000 -0.00052 -0.00053 0.01822 D53 0.60018 0.00006 0.00000 0.00430 0.00436 0.60455 D54 -2.71263 0.00019 0.00000 0.01020 0.01020 -2.70243 D55 -3.02043 0.00001 0.00000 -0.02188 -0.02223 -3.04266 D56 -1.00589 -0.00019 0.00000 -0.03113 -0.03167 -1.03756 D57 1.15428 -0.00015 0.00000 -0.02237 -0.02276 1.13152 D58 1.53181 -0.00004 0.00000 -0.02736 -0.02733 1.50448 D59 -2.73684 -0.00024 0.00000 -0.03661 -0.03678 -2.77361 D60 -0.57667 -0.00020 0.00000 -0.02784 -0.02786 -0.60453 D61 -1.21691 0.00010 0.00000 -0.01821 -0.01821 -1.23512 D62 0.79763 -0.00010 0.00000 -0.02746 -0.02766 0.76997 D63 2.95780 -0.00006 0.00000 -0.01869 -0.01874 2.93905 D64 0.00911 0.00000 0.00000 -0.00120 -0.00131 0.00780 D65 -3.13012 0.00000 0.00000 0.00774 0.00764 -3.12248 D66 -1.94681 0.00013 0.00000 -0.00904 -0.00879 -1.95560 D67 1.19715 0.00013 0.00000 -0.00011 0.00016 1.19731 D68 2.67151 0.00003 0.00000 -0.00074 -0.00082 2.67069 D69 -0.46771 0.00003 0.00000 0.00819 0.00813 -0.45959 D70 -0.00027 0.00011 0.00000 0.01052 0.01060 0.01034 D71 -2.97138 0.00001 0.00000 0.00498 0.00510 -2.96628 D72 2.96655 0.00023 0.00000 0.01509 0.01510 2.98165 D73 -0.00457 0.00012 0.00000 0.00955 0.00960 0.00503 D74 1.65559 0.00057 0.00000 -0.00711 -0.00731 1.64828 D75 -2.59788 0.00008 0.00000 -0.01872 -0.01883 -2.61671 D76 -0.54000 0.00035 0.00000 -0.01084 -0.01076 -0.55077 D77 0.00459 0.00010 0.00000 0.03514 0.03530 0.03989 D78 -2.15698 -0.00004 0.00000 0.02995 0.03006 -2.12691 D79 2.09828 -0.00002 0.00000 0.02643 0.02652 2.12480 D80 -2.08924 0.00030 0.00000 0.04079 0.04089 -2.04834 D81 2.03238 0.00016 0.00000 0.03560 0.03566 2.06803 D82 0.00445 0.00017 0.00000 0.03209 0.03211 0.03656 D83 2.16735 0.00014 0.00000 0.03679 0.03691 2.20426 D84 0.00578 0.00000 0.00000 0.03160 0.03168 0.03745 D85 -2.02215 0.00001 0.00000 0.02808 0.02813 -1.99402 D86 -1.41581 0.00022 0.00000 -0.00338 -0.00363 -1.41944 D87 0.02982 -0.00016 0.00000 0.01860 0.01850 0.04832 D88 -3.10400 -0.00017 0.00000 0.03385 0.03379 -3.07021 D89 2.04589 -0.00005 0.00000 0.03539 0.03532 2.08121 D90 -1.10606 -0.00003 0.00000 0.01505 0.01492 -1.09114 D91 -0.02425 0.00010 0.00000 -0.01102 -0.01090 -0.03515 D92 3.11547 0.00010 0.00000 -0.01807 -0.01795 3.09752 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.185246 0.001800 NO RMS Displacement 0.036748 0.001200 NO Predicted change in Energy=-3.016690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261172 -0.692372 0.680856 2 6 0 0.587812 0.146411 2.495140 3 6 0 1.281063 1.783538 0.444908 4 6 0 0.023380 0.213153 -0.365527 5 1 0 0.249191 -1.640098 0.868702 6 1 0 0.759891 0.069625 -1.159667 7 6 0 1.882782 0.047022 1.987165 8 1 0 2.547336 -0.772899 2.297990 9 6 0 2.236977 0.888729 0.924101 10 1 0 3.183013 0.736139 0.384164 11 1 0 1.454274 2.337140 -0.491167 12 1 0 0.199216 -0.609636 3.197114 13 6 0 0.319960 2.398379 1.389326 14 1 0 0.813376 3.314236 1.818139 15 1 0 -0.584376 2.764717 0.832244 16 6 0 -0.093160 1.470645 2.523396 17 1 0 -1.208817 1.333260 2.519376 18 1 0 0.164490 1.952143 3.508517 19 6 0 -1.695552 -0.519600 1.030506 20 6 0 -1.231412 0.961605 -0.635688 21 8 0 -2.237020 0.514800 0.241388 22 8 0 -2.468781 -1.074623 1.798932 23 8 0 -1.560478 1.829932 -1.423424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171626 0.000000 3 C 2.926481 2.713712 0.000000 4 C 1.412750 2.916583 2.169028 0.000000 5 H 1.092677 2.439586 3.600784 2.238047 0.000000 6 H 2.238467 3.659661 2.404949 1.092569 2.701527 7 C 2.617191 1.394583 2.399190 3.003354 2.601144 8 H 3.241809 2.173414 3.401871 3.799602 2.841895 9 C 2.966446 2.395610 1.394303 2.649445 3.217038 10 H 3.740465 3.396920 2.172130 3.289199 3.806388 11 H 3.673464 3.803693 1.101232 2.564092 4.372630 12 H 2.559366 1.102443 3.804249 3.660643 2.546733 13 C 3.223723 2.523080 1.481105 2.818276 4.072512 14 H 4.301275 3.247203 2.108917 3.874172 5.075939 15 H 3.475463 3.315837 2.143036 2.883487 4.483141 16 C 2.846370 1.489335 2.511275 3.152894 3.540047 17 H 2.895059 2.153387 3.271952 3.331008 3.700185 18 H 3.894909 2.113482 3.265098 4.248790 4.458699 19 C 1.486455 2.793291 3.808885 2.332501 2.250271 20 C 2.326003 3.711631 2.855835 1.485823 3.350259 21 O 2.356772 3.632463 3.745401 2.359819 3.349382 22 O 2.503946 3.364282 4.905486 3.543179 2.927877 23 O 3.532451 4.775410 3.401055 2.498345 4.535400 6 7 8 9 10 6 H 0.000000 7 C 3.341249 0.000000 8 H 3.982487 1.100233 0.000000 9 C 2.682313 1.401439 2.178280 0.000000 10 H 2.949436 2.176028 2.518732 1.099909 0.000000 11 H 2.463876 3.401527 4.318162 2.171059 2.513552 12 H 4.444917 2.174757 2.519671 3.400611 4.315882 13 C 3.480517 2.885950 3.980437 2.484035 3.459836 14 H 4.404280 3.441930 4.465595 2.951106 3.783919 15 H 3.610856 3.847932 4.946792 3.389366 4.302223 16 C 4.031811 2.493711 3.472249 2.885466 3.981096 17 H 4.359809 3.390522 4.312030 3.823089 4.919741 18 H 5.068562 2.982705 3.816960 3.479262 4.511289 19 C 3.342640 3.747096 4.435399 4.178456 5.078881 20 C 2.243985 4.173011 5.088605 3.803679 4.536307 21 O 3.338055 4.498814 5.364498 4.541209 5.426429 22 O 4.526249 4.497735 5.049903 5.173417 6.101082 23 O 2.924442 5.164003 6.123544 4.562609 5.192732 11 12 13 14 15 11 H 0.000000 12 H 4.884882 0.000000 13 C 2.196968 3.511529 0.000000 14 H 2.588118 4.204228 1.125226 0.000000 15 H 2.467860 4.194387 1.123552 1.796572 0.000000 16 C 3.497564 2.206116 1.522325 2.172101 2.185386 17 H 4.142848 2.493338 2.179140 2.916378 2.299002 18 H 4.220099 2.580871 2.171237 2.265773 2.895430 19 C 4.516398 2.879660 3.564498 4.649019 3.472860 20 C 3.020909 4.382449 2.927756 3.967026 2.413440 21 O 4.181293 3.991982 3.376949 4.430339 2.853501 22 O 5.681113 3.047841 4.472874 5.480420 4.384746 23 O 3.196106 5.513382 3.430852 4.283232 2.629569 16 17 18 19 20 16 C 0.000000 17 H 1.124091 0.000000 18 H 1.126361 1.802052 0.000000 19 C 2.959299 2.426259 3.963560 0.000000 20 C 3.396255 3.176958 4.483765 2.277190 0.000000 21 O 3.273734 2.629887 4.302016 1.409213 1.407176 22 O 3.556235 2.811485 4.360976 1.223279 3.406564 23 O 4.226050 3.989489 5.226327 3.400047 1.217705 21 22 23 21 O 0.000000 22 O 2.237392 0.000000 23 O 2.226855 4.432272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318448 0.732797 -1.078135 2 6 0 -1.271654 1.387717 0.247992 3 6 0 -1.465384 -1.309636 0.022183 4 6 0 0.269762 -0.678603 -1.116125 5 1 0 -0.039010 1.410508 -1.857156 6 1 0 -0.087553 -1.289026 -1.948841 7 6 0 -2.250925 0.870393 -0.599515 8 1 0 -2.817620 1.530571 -1.272966 9 6 0 -2.345238 -0.522680 -0.719867 10 1 0 -2.984434 -0.972938 -1.493491 11 1 0 -1.386868 -2.391283 -0.169095 12 1 0 -1.030809 2.463492 0.238890 13 6 0 -1.045449 -0.860924 1.369767 14 1 0 -1.822311 -1.222909 2.098866 15 1 0 -0.085891 -1.367587 1.661160 16 6 0 -0.907083 0.650360 1.489568 17 1 0 0.138505 0.915879 1.805520 18 1 0 -1.589707 1.021442 2.305050 19 6 0 1.468791 1.107432 -0.214475 20 6 0 1.373864 -1.167497 -0.250324 21 8 0 2.056781 -0.066170 0.298171 22 8 0 1.999181 2.162193 0.105804 23 8 0 1.798402 -2.265310 0.061732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220124 0.8812506 0.6754188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7108544153 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 -0.016985 0.000659 0.015552 Ang= -2.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499612899239E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001081163 0.001766361 -0.001492174 2 6 0.001672551 -0.000352724 -0.000869872 3 6 0.004792217 -0.002920597 -0.002005618 4 6 0.001141190 -0.003838845 0.002382736 5 1 -0.000460558 0.000106843 -0.000385136 6 1 0.000288935 -0.000374443 0.000217812 7 6 0.000632689 0.002744163 -0.003178843 8 1 -0.000199791 0.000698532 -0.000561981 9 6 -0.000003883 -0.003150658 0.002663824 10 1 -0.000341158 -0.000286511 0.000425965 11 1 0.000276128 -0.000059326 -0.001088685 12 1 0.000288149 0.000098514 0.000028426 13 6 -0.004063775 0.001954228 0.003285649 14 1 0.000185097 0.000722906 0.001026414 15 1 -0.001240662 0.000018512 0.000714200 16 6 -0.000889030 0.000514258 0.000891736 17 1 -0.000023764 0.000080586 -0.000001913 18 1 -0.000270889 0.000408557 -0.000169042 19 6 -0.004062908 -0.003562676 0.002568975 20 6 0.001347311 -0.002061819 0.001312189 21 8 -0.002639012 -0.001710282 0.001920220 22 8 0.004021888 0.003715846 -0.002904385 23 8 -0.001531888 0.005488578 -0.004780497 ------------------------------------------------------------------- Cartesian Forces: Max 0.005488578 RMS 0.002062550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007420308 RMS 0.001106518 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09106 -0.00133 0.00591 0.00725 0.01325 Eigenvalues --- 0.01475 0.01891 0.02177 0.02388 0.02606 Eigenvalues --- 0.02767 0.03227 0.03287 0.03491 0.03848 Eigenvalues --- 0.04658 0.04808 0.05386 0.05477 0.06050 Eigenvalues --- 0.06856 0.06934 0.07159 0.07545 0.07806 Eigenvalues --- 0.08156 0.08643 0.10346 0.10551 0.11015 Eigenvalues --- 0.11424 0.12271 0.13179 0.15234 0.15683 Eigenvalues --- 0.16054 0.16323 0.20471 0.21890 0.25002 Eigenvalues --- 0.27284 0.28180 0.31323 0.33014 0.33496 Eigenvalues --- 0.34236 0.34268 0.34308 0.34424 0.34519 Eigenvalues --- 0.34877 0.35281 0.35822 0.35872 0.39009 Eigenvalues --- 0.39238 0.40271 0.51708 0.54592 0.69667 Eigenvalues --- 0.84930 0.90752 1.074181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D15 D30 1 0.51895 0.50987 -0.16963 0.15179 0.15107 D17 D23 D24 R2 D34 1 -0.14734 -0.13923 -0.13672 -0.13217 -0.13050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16087 0.50987 0.00094 -0.09106 2 R2 -0.01123 -0.13217 0.00013 -0.00133 3 R3 0.00873 -0.00272 0.00091 0.00591 4 R4 -0.00852 0.04155 -0.00081 0.00725 5 R5 0.04957 -0.09540 -0.00024 0.01325 6 R6 0.00665 -0.00421 -0.00016 0.01475 7 R7 -0.00166 -0.01510 0.00022 0.01891 8 R8 -0.14461 0.51895 0.00007 0.02177 9 R9 0.03377 -0.10819 0.00018 0.02388 10 R10 0.00682 -0.00376 0.00005 0.02606 11 R11 0.02418 -0.01671 -0.00009 0.02767 12 R12 0.00874 -0.00620 -0.00034 0.03227 13 R13 0.00166 0.02997 -0.00007 0.03287 14 R14 0.00106 0.00088 0.00016 0.03491 15 R15 -0.02440 0.10345 0.00006 0.03848 16 R16 0.00111 0.00334 -0.00009 0.04658 17 R17 0.00360 -0.00333 -0.00035 0.04808 18 R18 0.00918 0.00720 -0.00024 0.05386 19 R19 -0.01384 0.00033 0.00027 0.05477 20 R20 0.34116 0.04314 0.00033 0.06050 21 R21 0.00377 0.00636 -0.00017 0.06856 22 R22 0.00378 -0.00314 0.00041 0.06934 23 R23 -0.00906 0.00107 0.00066 0.07159 24 R24 -0.01075 -0.04969 -0.00009 0.07545 25 R25 -0.01056 0.01574 0.00062 0.07806 26 R26 -0.00318 0.00862 -0.00068 0.08156 27 A1 -0.04289 0.00541 0.00026 0.08643 28 A2 0.06117 -0.07962 0.00081 0.10346 29 A3 0.05276 -0.04350 0.00025 0.10551 30 A4 -0.01233 0.04412 0.00033 0.11015 31 A5 0.01850 0.01499 0.00088 0.11424 32 A6 -0.04330 -0.00114 -0.00039 0.12271 33 A7 0.03257 -0.08183 0.00042 0.13179 34 A8 -0.00261 -0.01744 0.00023 0.15234 35 A9 -0.00112 -0.04176 0.00003 0.15683 36 A10 0.02521 -0.00126 0.00073 0.16054 37 A11 -0.07062 0.04118 0.00044 0.16323 38 A12 0.03372 0.01449 -0.00069 0.20471 39 A13 -0.00055 -0.07193 0.00070 0.21890 40 A14 0.06762 -0.03153 -0.00059 0.25002 41 A15 0.02174 -0.03285 0.00312 0.27284 42 A16 -0.00887 0.03503 0.00741 0.28180 43 A17 -0.02162 0.03384 0.00218 0.31323 44 A18 -0.00543 -0.01251 0.00104 0.33014 45 A19 0.08275 -0.02775 0.00100 0.33496 46 A20 -0.01953 0.03935 0.00013 0.34236 47 A21 -0.01527 0.01631 0.00161 0.34268 48 A22 0.00746 -0.06581 -0.00032 0.34308 49 A23 0.01831 -0.07342 0.00128 0.34424 50 A24 -0.02148 0.03137 0.00112 0.34519 51 A25 -0.02497 0.01154 0.00338 0.34877 52 A26 0.01748 0.01620 0.00091 0.35281 53 A27 0.01280 -0.02414 0.00015 0.35822 54 A28 -0.00330 0.01768 -0.00087 0.35872 55 A29 -0.00536 0.02049 -0.00242 0.39009 56 A30 0.01036 -0.03844 0.00529 0.39238 57 A31 0.01035 -0.00795 0.00054 0.40271 58 A32 0.02025 -0.01333 0.00000 0.51708 59 A33 -0.05536 0.02837 -0.00090 0.54592 60 A34 -0.01339 -0.00271 0.00061 0.69667 61 A35 0.02168 -0.03085 -0.00031 0.84930 62 A36 0.01894 0.02308 0.00851 0.90752 63 A37 -0.04352 0.01553 -0.00044 1.07418 64 A38 0.07471 0.01011 0.000001000.00000 65 A39 0.06457 0.00628 0.000001000.00000 66 A40 0.05562 -0.01520 0.000001000.00000 67 A41 0.05951 -0.00216 0.000001000.00000 68 A42 0.08319 0.03461 0.000001000.00000 69 A43 -0.36996 -0.03682 0.000001000.00000 70 A44 -0.01313 -0.00297 0.000001000.00000 71 A45 0.02294 0.01135 0.000001000.00000 72 A46 -0.01015 -0.00832 0.000001000.00000 73 A47 0.00344 -0.00252 0.000001000.00000 74 A48 0.00470 0.00017 0.000001000.00000 75 A49 -0.00819 0.00245 0.000001000.00000 76 A50 0.00684 -0.02536 0.000001000.00000 77 A51 -0.00749 0.02395 0.000001000.00000 78 D1 0.04314 -0.00792 0.000001000.00000 79 D2 0.01227 0.00941 0.000001000.00000 80 D3 -0.02200 0.00937 0.000001000.00000 81 D4 0.04330 0.00935 0.000001000.00000 82 D5 0.01243 0.02668 0.000001000.00000 83 D6 -0.02184 0.02664 0.000001000.00000 84 D7 0.01445 -0.00903 0.000001000.00000 85 D8 -0.01642 0.00829 0.000001000.00000 86 D9 -0.05069 0.00825 0.000001000.00000 87 D10 -0.01610 -0.01563 0.000001000.00000 88 D11 0.05166 -0.10673 0.000001000.00000 89 D12 -0.06482 0.07189 0.000001000.00000 90 D13 -0.05616 0.06427 0.000001000.00000 91 D14 0.01161 -0.02683 0.000001000.00000 92 D15 -0.10487 0.15179 0.000001000.00000 93 D16 0.03323 -0.05623 0.000001000.00000 94 D17 0.10099 -0.14734 0.000001000.00000 95 D18 -0.01549 0.03129 0.000001000.00000 96 D19 -0.00809 -0.01859 0.000001000.00000 97 D20 -0.02403 -0.01607 0.000001000.00000 98 D21 0.01328 -0.01181 0.000001000.00000 99 D22 -0.00266 -0.00930 0.000001000.00000 100 D23 0.08789 -0.13923 0.000001000.00000 101 D24 0.07195 -0.13672 0.000001000.00000 102 D25 -0.03306 0.03957 0.000001000.00000 103 D26 0.00330 0.06085 0.000001000.00000 104 D27 -0.01298 -0.03072 0.000001000.00000 105 D28 0.02339 -0.00944 0.000001000.00000 106 D29 -0.03946 0.12978 0.000001000.00000 107 D30 -0.00310 0.15107 0.000001000.00000 108 D31 -0.03138 -0.01970 0.000001000.00000 109 D32 0.15300 -0.01016 0.000001000.00000 110 D33 -0.22056 -0.05883 0.000001000.00000 111 D34 -0.01240 -0.13050 0.000001000.00000 112 D35 0.17198 -0.12096 0.000001000.00000 113 D36 -0.20158 -0.16963 0.000001000.00000 114 D37 -0.03809 0.01867 0.000001000.00000 115 D38 0.14630 0.02821 0.000001000.00000 116 D39 -0.22726 -0.02046 0.000001000.00000 117 D40 0.00121 0.02342 0.000001000.00000 118 D41 0.00137 0.01257 0.000001000.00000 119 D42 0.02013 0.00103 0.000001000.00000 120 D43 0.00263 0.03987 0.000001000.00000 121 D44 0.00279 0.02902 0.000001000.00000 122 D45 0.02156 0.01747 0.000001000.00000 123 D46 0.01988 0.01060 0.000001000.00000 124 D47 0.02004 -0.00025 0.000001000.00000 125 D48 0.03881 -0.01180 0.000001000.00000 126 D49 0.06979 -0.04874 0.000001000.00000 127 D50 0.08240 -0.05426 0.000001000.00000 128 D51 -0.00766 0.02598 0.000001000.00000 129 D52 0.00495 0.02046 0.000001000.00000 130 D53 0.09064 -0.12322 0.000001000.00000 131 D54 0.10325 -0.12875 0.000001000.00000 132 D55 -0.09306 0.00767 0.000001000.00000 133 D56 -0.09289 -0.00665 0.000001000.00000 134 D57 -0.09305 0.03426 0.000001000.00000 135 D58 -0.09981 0.10331 0.000001000.00000 136 D59 -0.09965 0.08898 0.000001000.00000 137 D60 -0.09981 0.12989 0.000001000.00000 138 D61 -0.00536 -0.04972 0.000001000.00000 139 D62 -0.00520 -0.06405 0.000001000.00000 140 D63 -0.00536 -0.02313 0.000001000.00000 141 D64 0.01316 -0.04160 0.000001000.00000 142 D65 0.01877 -0.05274 0.000001000.00000 143 D66 -0.07992 0.01317 0.000001000.00000 144 D67 -0.07430 0.00203 0.000001000.00000 145 D68 -0.09444 0.12745 0.000001000.00000 146 D69 -0.08883 0.11631 0.000001000.00000 147 D70 -0.01259 -0.02358 0.000001000.00000 148 D71 -0.02363 -0.02386 0.000001000.00000 149 D72 0.01986 0.00130 0.000001000.00000 150 D73 0.00883 0.00103 0.000001000.00000 151 D74 -0.03658 0.04112 0.000001000.00000 152 D75 -0.02169 0.02375 0.000001000.00000 153 D76 0.00638 -0.00236 0.000001000.00000 154 D77 0.04991 -0.00573 0.000001000.00000 155 D78 -0.13674 -0.01978 0.000001000.00000 156 D79 0.22764 0.00585 0.000001000.00000 157 D80 0.05764 0.00746 0.000001000.00000 158 D81 -0.12900 -0.00659 0.000001000.00000 159 D82 0.23537 0.01905 0.000001000.00000 160 D83 0.05017 0.01565 0.000001000.00000 161 D84 -0.13647 0.00160 0.000001000.00000 162 D85 0.22790 0.02724 0.000001000.00000 163 D86 0.09803 -0.08171 0.000001000.00000 164 D87 -0.00524 -0.01569 0.000001000.00000 165 D88 0.00671 -0.01803 0.000001000.00000 166 D89 0.01713 -0.00892 0.000001000.00000 167 D90 0.00034 -0.00618 0.000001000.00000 168 D91 -0.00500 0.03471 0.000001000.00000 169 D92 -0.00935 0.04348 0.000001000.00000 RFO step: Lambda0=9.744017283D-06 Lambda=-1.35520914D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.03567534 RMS(Int)= 0.00593499 Iteration 2 RMS(Cart)= 0.00583300 RMS(Int)= 0.00026026 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00026002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10378 0.00068 0.00000 -0.00650 -0.00616 4.09761 R2 2.66971 -0.00225 0.00000 -0.00840 -0.00846 2.66125 R3 2.06486 -0.00037 0.00000 -0.00090 -0.00090 2.06396 R4 2.80899 0.00105 0.00000 0.00300 0.00282 2.81181 R5 2.63538 0.00002 0.00000 0.00058 0.00056 2.63595 R6 2.08332 -0.00015 0.00000 0.00034 0.00034 2.08366 R7 2.81444 0.00128 0.00000 0.00474 0.00516 2.81960 R8 4.09887 0.00111 0.00000 -0.00269 -0.00299 4.09587 R9 2.63485 0.00011 0.00000 0.00229 0.00231 2.63716 R10 2.08103 0.00094 0.00000 0.00326 0.00326 2.08429 R11 2.79888 0.00669 0.00000 0.02983 0.02995 2.82883 R12 2.06466 0.00009 0.00000 0.00088 0.00088 2.06554 R13 2.80780 0.00297 0.00000 0.01242 0.01228 2.82008 R14 2.07914 -0.00080 0.00000 -0.00248 -0.00248 2.07666 R15 2.64834 -0.00469 0.00000 -0.01724 -0.01723 2.63111 R16 2.07853 -0.00046 0.00000 -0.00164 -0.00164 2.07688 R17 2.12637 0.00106 0.00000 0.00417 0.00417 2.13054 R18 2.12320 0.00082 0.00000 0.00143 0.00174 2.12495 R19 2.87678 -0.00087 0.00000 0.00160 0.00180 2.87858 R20 8.28597 -0.00111 0.00000 0.28492 0.28475 8.57072 R21 2.12422 0.00001 0.00000 0.00011 0.00011 2.12434 R22 2.12851 -0.00004 0.00000 -0.00179 -0.00179 2.12672 R23 2.66303 0.00042 0.00000 0.00170 0.00175 2.66478 R24 2.31166 -0.00491 0.00000 -0.00953 -0.00961 2.30205 R25 2.65918 0.00342 0.00000 0.01040 0.01027 2.66944 R26 2.30113 0.00742 0.00000 0.01025 0.01025 2.31138 A1 1.86762 -0.00009 0.00000 -0.00945 -0.01007 1.85755 A2 1.57958 0.00020 0.00000 0.01571 0.01595 1.59553 A3 1.70705 -0.00005 0.00000 -0.00154 -0.00102 1.70603 A4 2.20086 -0.00064 0.00000 -0.00414 -0.00398 2.19688 A5 1.86929 0.00088 0.00000 0.00355 0.00345 1.87274 A6 2.10724 -0.00030 0.00000 -0.00259 -0.00271 2.10453 A7 1.60198 -0.00040 0.00000 -0.00520 -0.00551 1.59647 A8 1.70044 -0.00015 0.00000 0.00662 0.00673 1.70717 A9 1.75232 0.00072 0.00000 0.00234 0.00255 1.75486 A10 2.10641 -0.00007 0.00000 -0.00518 -0.00512 2.10129 A11 2.08846 0.00066 0.00000 0.01152 0.01135 2.09981 A12 2.02252 -0.00064 0.00000 -0.00764 -0.00752 2.01500 A13 1.63214 -0.00019 0.00000 0.00530 0.00503 1.63717 A14 1.70880 -0.00005 0.00000 -0.00811 -0.00806 1.70074 A15 1.73406 -0.00001 0.00000 0.00385 0.00420 1.73826 A16 2.10241 -0.00020 0.00000 -0.00331 -0.00322 2.09918 A17 2.08535 0.00010 0.00000 -0.00484 -0.00504 2.08031 A18 2.02127 0.00020 0.00000 0.00755 0.00762 2.02889 A19 1.87980 -0.00004 0.00000 0.00537 0.00497 1.88476 A20 2.20178 -0.00046 0.00000 -0.00560 -0.00553 2.19624 A21 1.86236 0.00045 0.00000 0.00109 0.00101 1.86337 A22 1.54661 -0.00012 0.00000 -0.00430 -0.00414 1.54248 A23 1.76493 0.00015 0.00000 0.01488 0.01501 1.77994 A24 2.09821 0.00001 0.00000 -0.00314 -0.00321 2.09501 A25 2.10723 -0.00013 0.00000 0.00067 0.00077 2.10800 A26 2.05803 0.00122 0.00000 0.00508 0.00489 2.06292 A27 2.10508 -0.00109 0.00000 -0.00576 -0.00569 2.09939 A28 2.06334 -0.00015 0.00000 -0.00454 -0.00469 2.05865 A29 2.10598 0.00047 0.00000 0.00515 0.00521 2.11119 A30 2.10183 -0.00033 0.00000 -0.00133 -0.00126 2.10057 A31 1.87165 0.00086 0.00000 0.00072 0.00034 1.87199 A32 1.91930 0.00083 0.00000 0.01223 0.01294 1.93224 A33 1.98028 -0.00139 0.00000 -0.00769 -0.00840 1.97187 A34 1.85096 -0.00032 0.00000 0.00310 0.00283 1.85379 A35 1.90829 -0.00022 0.00000 -0.00754 -0.00696 1.90133 A36 1.92799 0.00030 0.00000 -0.00027 -0.00030 1.92769 A37 1.52188 -0.00067 0.00000 -0.05965 -0.05931 1.46257 A38 1.98630 -0.00035 0.00000 -0.00519 -0.00583 1.98047 A39 1.92310 0.00010 0.00000 -0.00024 -0.00010 1.92300 A40 1.86721 0.00048 0.00000 0.01355 0.01381 1.88102 A41 1.91894 0.00029 0.00000 0.00229 0.00246 1.92141 A42 1.90599 -0.00040 0.00000 -0.00271 -0.00249 1.90350 A43 1.85709 -0.00012 0.00000 -0.00774 -0.00784 1.84925 A44 1.90114 0.00023 0.00000 0.00031 0.00022 1.90137 A45 2.35318 0.00015 0.00000 0.00070 0.00121 2.35440 A46 2.02854 -0.00038 0.00000 -0.00074 -0.00123 2.02731 A47 1.90735 -0.00119 0.00000 -0.00452 -0.00472 1.90263 A48 2.35328 0.00010 0.00000 0.00030 0.00039 2.35367 A49 2.02251 0.00109 0.00000 0.00428 0.00437 2.02688 A50 1.88337 -0.00038 0.00000 -0.00023 -0.00026 1.88311 A51 0.63103 0.00099 0.00000 -0.00756 -0.00773 0.62330 D1 -1.11554 0.00057 0.00000 -0.03840 -0.03847 -1.15401 D2 3.05116 0.00073 0.00000 -0.03301 -0.03308 3.01808 D3 0.98938 0.00126 0.00000 -0.02744 -0.02773 0.96165 D4 1.12252 -0.00005 0.00000 -0.03901 -0.03904 1.08349 D5 -0.99396 0.00011 0.00000 -0.03362 -0.03365 -1.02761 D6 -3.05574 0.00064 0.00000 -0.02804 -0.02830 -3.08404 D7 -3.04641 -0.00033 0.00000 -0.03917 -0.03919 -3.08560 D8 1.12029 -0.00017 0.00000 -0.03379 -0.03380 1.08649 D9 -0.94149 0.00036 0.00000 -0.02821 -0.02845 -0.96994 D10 0.08831 0.00016 0.00000 0.04805 0.04797 0.13628 D11 1.86230 -0.00024 0.00000 0.04405 0.04386 1.90616 D12 -1.79477 -0.00018 0.00000 0.02851 0.02840 -1.76636 D13 -1.71908 0.00028 0.00000 0.03695 0.03699 -1.68209 D14 0.05491 -0.00013 0.00000 0.03295 0.03288 0.08779 D15 2.68102 -0.00007 0.00000 0.01741 0.01743 2.69845 D16 1.90429 0.00042 0.00000 0.04401 0.04420 1.94849 D17 -2.60491 0.00001 0.00000 0.04000 0.04009 -2.56482 D18 0.02121 0.00007 0.00000 0.02447 0.02463 0.04584 D19 1.88593 0.00006 0.00000 -0.02069 -0.02128 1.86465 D20 -1.28484 0.00014 0.00000 -0.00876 -0.00947 -1.29431 D21 -0.04357 -0.00005 0.00000 -0.01084 -0.01093 -0.05450 D22 3.06885 0.00002 0.00000 0.00109 0.00088 3.06973 D23 -2.73449 0.00021 0.00000 -0.00360 -0.00363 -2.73812 D24 0.37793 0.00028 0.00000 0.00833 0.00818 0.38611 D25 -1.76807 0.00035 0.00000 -0.00065 -0.00068 -1.76875 D26 1.20302 0.00020 0.00000 -0.00131 -0.00141 1.20161 D27 -0.02753 -0.00008 0.00000 0.00324 0.00318 -0.02435 D28 2.94356 -0.00023 0.00000 0.00259 0.00246 2.94601 D29 2.71675 -0.00036 0.00000 -0.00219 -0.00221 2.71455 D30 -0.59534 -0.00051 0.00000 -0.00284 -0.00293 -0.59828 D31 -1.16677 -0.00040 0.00000 -0.04234 -0.04210 -1.20887 D32 0.99779 -0.00019 0.00000 -0.04335 -0.04323 0.95456 D33 3.00964 -0.00002 0.00000 -0.04515 -0.04494 2.96470 D34 0.54550 -0.00026 0.00000 -0.04401 -0.04403 0.50147 D35 2.71006 -0.00006 0.00000 -0.04501 -0.04516 2.66490 D36 -1.56128 0.00012 0.00000 -0.04682 -0.04687 -1.60815 D37 -2.97493 -0.00042 0.00000 -0.04891 -0.04891 -3.02384 D38 -0.81037 -0.00022 0.00000 -0.04991 -0.05004 -0.86041 D39 1.20147 -0.00005 0.00000 -0.05172 -0.05174 1.14973 D40 0.95856 -0.00032 0.00000 -0.04039 -0.04042 0.91814 D41 -1.27048 0.00023 0.00000 -0.03390 -0.03395 -1.30443 D42 2.90866 0.00023 0.00000 -0.03108 -0.03110 2.87756 D43 3.07770 -0.00057 0.00000 -0.04398 -0.04398 3.03372 D44 0.84867 -0.00002 0.00000 -0.03749 -0.03752 0.81115 D45 -1.25538 -0.00002 0.00000 -0.03467 -0.03466 -1.29004 D46 -1.14724 -0.00038 0.00000 -0.03727 -0.03712 -1.18436 D47 2.90691 0.00017 0.00000 -0.03078 -0.03066 2.87625 D48 0.80287 0.00017 0.00000 -0.02796 -0.02781 0.77506 D49 -1.18990 0.00000 0.00000 0.00000 -0.00007 -1.18996 D50 1.78631 -0.00011 0.00000 -0.00507 -0.00517 1.78113 D51 -2.95798 0.00021 0.00000 0.00687 0.00690 -2.95108 D52 0.01822 0.00010 0.00000 0.00180 0.00179 0.02002 D53 0.60455 -0.00010 0.00000 0.00671 0.00682 0.61136 D54 -2.70243 -0.00021 0.00000 0.00164 0.00171 -2.70072 D55 -3.04266 -0.00049 0.00000 -0.05595 -0.05616 -3.09882 D56 -1.03756 0.00003 0.00000 -0.04565 -0.04593 -1.08349 D57 1.13152 0.00005 0.00000 -0.04221 -0.04255 1.08896 D58 1.50448 -0.00029 0.00000 -0.06324 -0.06326 1.44122 D59 -2.77361 0.00023 0.00000 -0.05295 -0.05303 -2.82664 D60 -0.60453 0.00024 0.00000 -0.04951 -0.04966 -0.65419 D61 -1.23512 -0.00049 0.00000 -0.06102 -0.06095 -1.29607 D62 0.76997 0.00002 0.00000 -0.05072 -0.05072 0.71925 D63 2.93905 0.00004 0.00000 -0.04728 -0.04735 2.89171 D64 0.00780 -0.00010 0.00000 -0.03067 -0.03078 -0.02299 D65 -3.12248 -0.00004 0.00000 -0.03812 -0.03824 3.12247 D66 -1.95560 -0.00027 0.00000 -0.04298 -0.04279 -1.99839 D67 1.19731 -0.00021 0.00000 -0.05043 -0.05025 1.14706 D68 2.67069 -0.00022 0.00000 -0.04608 -0.04609 2.62460 D69 -0.45959 -0.00016 0.00000 -0.05352 -0.05354 -0.51313 D70 0.01034 -0.00002 0.00000 0.01654 0.01654 0.02688 D71 -2.96628 0.00001 0.00000 0.02095 0.02098 -2.94530 D72 2.98165 -0.00007 0.00000 0.01654 0.01647 2.99811 D73 0.00503 -0.00004 0.00000 0.02096 0.02090 0.02594 D74 1.64828 -0.00152 0.00000 -0.01900 -0.01805 1.63023 D75 -2.61671 -0.00027 0.00000 -0.01044 -0.00960 -2.62631 D76 -0.55077 -0.00055 0.00000 -0.01777 -0.01641 -0.56718 D77 0.03989 -0.00006 0.00000 0.06371 0.06336 0.10325 D78 -2.12691 -0.00016 0.00000 0.06607 0.06586 -2.06105 D79 2.12480 0.00004 0.00000 0.07567 0.07536 2.20015 D80 -2.04834 -0.00011 0.00000 0.07308 0.07309 -1.97526 D81 2.06803 -0.00021 0.00000 0.07544 0.07560 2.14363 D82 0.03656 0.00000 0.00000 0.08503 0.08509 0.12165 D83 2.20426 0.00023 0.00000 0.07393 0.07393 2.27819 D84 0.03745 0.00013 0.00000 0.07629 0.07644 0.11389 D85 -1.99402 0.00034 0.00000 0.08588 0.08593 -1.90809 D86 -1.41944 -0.00007 0.00000 -0.00024 -0.00071 -1.42015 D87 0.04832 -0.00004 0.00000 -0.00854 -0.00861 0.03971 D88 -3.07021 -0.00011 0.00000 -0.01799 -0.01797 -3.08818 D89 2.08121 -0.00053 0.00000 -0.02620 -0.02660 2.05461 D90 -1.09114 -0.00045 0.00000 -0.01360 -0.01414 -1.10528 D91 -0.03515 0.00009 0.00000 0.02398 0.02401 -0.01114 D92 3.09752 0.00004 0.00000 0.02983 0.02988 3.12741 Item Value Threshold Converged? Maximum Force 0.007420 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.164703 0.001800 NO RMS Displacement 0.037979 0.001200 NO Predicted change in Energy=-5.259643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246975 -0.698446 0.676190 2 6 0 0.576942 0.165830 2.486159 3 6 0 1.299686 1.774535 0.434151 4 6 0 0.012031 0.221476 -0.358162 5 1 0 0.287313 -1.635412 0.848025 6 1 0 0.729447 0.084735 -1.171392 7 6 0 1.876038 0.055816 1.990235 8 1 0 2.536169 -0.759092 2.318528 9 6 0 2.244160 0.871092 0.923290 10 1 0 3.185718 0.690997 0.385777 11 1 0 1.479810 2.308382 -0.514049 12 1 0 0.186986 -0.579422 3.199121 13 6 0 0.347917 2.424559 1.389384 14 1 0 0.885070 3.301098 1.852252 15 1 0 -0.535952 2.851874 0.841093 16 6 0 -0.115390 1.487502 2.497374 17 1 0 -1.228693 1.342601 2.440135 18 1 0 0.082821 1.970720 3.494255 19 6 0 -1.686517 -0.571891 1.030717 20 6 0 -1.258485 0.965941 -0.600208 21 8 0 -2.257508 0.464258 0.263348 22 8 0 -2.438981 -1.153713 1.791817 23 8 0 -1.599613 1.868806 -1.351548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168363 0.000000 3 C 2.926838 2.705740 0.000000 4 C 1.408271 2.900411 2.167443 0.000000 5 H 1.092198 2.451906 3.581052 2.231301 0.000000 6 H 2.231666 3.661627 2.399659 1.093036 2.689319 7 C 2.608220 1.394882 2.389053 3.002822 2.586300 8 H 3.232157 2.173052 3.391022 3.807553 2.826246 9 C 2.954702 2.391562 1.395527 2.654529 3.180799 10 H 3.714603 3.390150 2.175663 3.293355 3.745211 11 H 3.665988 3.795648 1.102959 2.556140 4.339448 12 H 2.562746 1.102625 3.797930 3.650522 2.579308 13 C 3.258175 2.521353 1.496952 2.832016 4.096353 14 H 4.319838 3.213516 2.124456 3.890013 5.072960 15 H 3.565876 3.340599 2.166986 2.942362 4.562187 16 C 2.848227 1.492067 2.518277 3.126204 3.554591 17 H 2.870739 2.155742 3.256261 3.259875 3.701574 18 H 3.895472 2.125568 3.299013 4.231546 4.477559 19 C 1.487946 2.790302 3.844348 2.333126 2.249546 20 C 2.328633 3.678944 2.875406 1.492322 3.354685 21 O 2.358933 3.614423 3.794684 2.365592 3.350609 22 O 2.501356 3.364386 4.939182 3.538504 2.924971 23 O 3.540076 4.729219 3.406397 2.509563 4.547324 6 7 8 9 10 6 H 0.000000 7 C 3.363242 0.000000 8 H 4.019431 1.098919 0.000000 9 C 2.701927 1.392322 2.165516 0.000000 10 H 2.970791 2.166333 2.502039 1.099039 0.000000 11 H 2.437160 3.391531 4.306829 2.171629 2.517090 12 H 4.453847 2.172057 2.515230 3.393429 4.303633 13 C 3.489687 2.882208 3.973335 2.495243 3.473554 14 H 4.417197 3.396014 4.407798 2.935135 3.775732 15 H 3.648067 3.867320 4.965865 3.414567 4.327531 16 C 4.017631 2.504536 3.479933 2.902615 3.998822 17 H 4.296472 3.390808 4.313477 3.818879 4.912432 18 H 5.073788 3.023997 3.853975 3.534179 4.574745 19 C 3.334265 3.742524 4.418662 4.188551 5.074397 20 C 2.248254 4.167008 5.088630 3.820806 4.560559 21 O 3.335329 4.498352 5.357209 4.567937 5.449322 22 O 4.511463 4.485724 5.018492 5.175517 6.084171 23 O 2.939369 5.151175 6.122091 4.576561 5.225412 11 12 13 14 15 11 H 0.000000 12 H 4.878364 0.000000 13 C 2.217596 3.510691 0.000000 14 H 2.634118 4.166511 1.127431 0.000000 15 H 2.488993 4.225722 1.124475 1.800985 0.000000 16 C 3.505307 2.203646 1.523277 2.169386 2.186698 17 H 4.122610 2.504872 2.181836 2.940971 2.305369 18 H 4.258179 2.569276 2.169499 2.260461 2.863316 19 C 4.550592 2.865667 3.639543 4.721019 3.616894 20 C 3.050873 4.348843 2.943903 4.007786 2.481158 21 O 4.239420 3.960250 3.449489 4.521955 2.999709 22 O 5.714896 3.034142 4.553326 5.558625 4.535429 23 O 3.221409 5.467572 3.407996 4.299935 2.627827 16 17 18 19 20 16 C 0.000000 17 H 1.124151 0.000000 18 H 1.125414 1.796043 0.000000 19 C 2.976680 2.421021 3.957833 0.000000 20 C 3.342710 3.063731 4.424173 2.282116 0.000000 21 O 3.259842 2.562879 4.264425 1.410139 1.412609 22 O 3.587883 2.848982 4.361176 1.218193 3.407094 23 O 4.142766 3.845950 5.130572 3.411706 1.223129 21 22 23 21 O 0.000000 22 O 2.233154 0.000000 23 O 2.239078 4.440822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336550 0.753103 -1.059581 2 6 0 -1.211089 1.396034 0.316374 3 6 0 -1.527172 -1.265901 -0.051344 4 6 0 0.250674 -0.650889 -1.127835 5 1 0 -0.012223 1.453432 -1.821679 6 1 0 -0.105453 -1.229355 -1.984152 7 6 0 -2.213218 0.966700 -0.553744 8 1 0 -2.755960 1.684580 -1.184382 9 6 0 -2.366026 -0.402212 -0.756937 10 1 0 -3.011206 -0.775173 -1.564730 11 1 0 -1.487516 -2.337318 -0.310213 12 1 0 -0.934253 2.462196 0.365806 13 6 0 -1.112817 -0.905530 1.341247 14 1 0 -1.947521 -1.220401 2.030613 15 1 0 -0.208483 -1.496851 1.652636 16 6 0 -0.860559 0.586106 1.519457 17 1 0 0.211052 0.764666 1.808390 18 1 0 -1.479963 0.963403 2.380005 19 6 0 1.511523 1.083696 -0.208622 20 6 0 1.339524 -1.191299 -0.262164 21 8 0 2.072889 -0.113381 0.281648 22 8 0 2.070088 2.114150 0.123287 23 8 0 1.712920 -2.311773 0.055892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207419 0.8775734 0.6740389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3209047654 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.015274 0.000173 0.015980 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496701683230E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001224939 -0.000664811 0.003032233 2 6 -0.001785938 0.000116355 0.000865182 3 6 -0.004271165 0.002861937 0.001575096 4 6 -0.000889187 0.003618204 -0.002446442 5 1 -0.000329010 -0.000461677 -0.000006940 6 1 0.000196823 0.000220078 0.000128299 7 6 -0.000110503 -0.001408600 0.002915720 8 1 0.000030893 -0.000718942 0.000406561 9 6 0.000001378 0.002311949 -0.002709314 10 1 0.000338674 0.000484082 -0.000219238 11 1 -0.000578521 0.000145702 0.001060238 12 1 0.000139158 -0.000236060 -0.000103729 13 6 0.003373628 -0.002366139 -0.002079047 14 1 -0.000160935 -0.000595706 -0.000803358 15 1 0.000742516 -0.001630853 -0.000090376 16 6 0.000921262 -0.000439932 -0.001357553 17 1 0.000023933 -0.000187904 -0.000358059 18 1 0.000665174 -0.000308523 0.000234757 19 6 0.002971580 0.002818289 -0.003796242 20 6 -0.001142026 0.001969699 -0.001550371 21 8 0.002176073 0.001147454 -0.002399015 22 8 -0.002577294 -0.001759427 0.003586506 23 8 0.001488424 -0.004915176 0.004115091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915176 RMS 0.001848631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006571109 RMS 0.001012213 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09110 -0.00121 0.00580 0.00722 0.01331 Eigenvalues --- 0.01483 0.01896 0.02194 0.02387 0.02620 Eigenvalues --- 0.02785 0.03229 0.03310 0.03490 0.03868 Eigenvalues --- 0.04643 0.04831 0.05416 0.05484 0.06013 Eigenvalues --- 0.06830 0.06905 0.07166 0.07518 0.07797 Eigenvalues --- 0.08130 0.08615 0.10339 0.10489 0.10974 Eigenvalues --- 0.11451 0.12291 0.13150 0.15076 0.15674 Eigenvalues --- 0.16055 0.16208 0.20471 0.21898 0.25006 Eigenvalues --- 0.27354 0.28616 0.31378 0.32983 0.33519 Eigenvalues --- 0.34235 0.34282 0.34311 0.34428 0.34527 Eigenvalues --- 0.34986 0.35290 0.35823 0.35878 0.39079 Eigenvalues --- 0.39423 0.40315 0.51678 0.54529 0.69619 Eigenvalues --- 0.84823 0.91043 1.070671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D30 D17 1 0.51910 0.50851 -0.16596 0.15264 -0.15044 D15 D23 D24 D60 R2 1 0.14949 -0.13830 -0.13673 0.13331 -0.13259 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16414 0.50851 -0.00120 -0.09110 2 R2 -0.00775 -0.13259 -0.00050 -0.00121 3 R3 0.00896 -0.00271 0.00057 0.00580 4 R4 -0.00816 0.04130 -0.00040 0.00722 5 R5 0.04965 -0.09516 0.00015 0.01331 6 R6 0.00666 -0.00426 0.00038 0.01483 7 R7 -0.00205 -0.01618 -0.00017 0.01896 8 R8 -0.15010 0.51910 -0.00015 0.02194 9 R9 0.03557 -0.10848 -0.00014 0.02387 10 R10 0.00660 -0.00371 -0.00003 0.02620 11 R11 0.02257 -0.01604 0.00009 0.02785 12 R12 0.00883 -0.00622 -0.00005 0.03229 13 R13 0.00124 0.02972 0.00008 0.03310 14 R14 0.00113 0.00082 0.00000 0.03490 15 R15 -0.02181 0.10318 0.00000 0.03868 16 R16 0.00111 0.00332 0.00017 0.04643 17 R17 0.00307 -0.00334 0.00022 0.04831 18 R18 0.00869 0.00606 -0.00011 0.05416 19 R19 -0.01511 -0.00029 -0.00054 0.05484 20 R20 0.30692 0.02315 -0.00053 0.06013 21 R21 0.00358 0.00634 0.00008 0.06830 22 R22 0.00374 -0.00305 -0.00041 0.06905 23 R23 -0.00977 0.00164 -0.00056 0.07166 24 R24 -0.00997 -0.04967 0.00004 0.07518 25 R25 -0.01181 0.01610 -0.00031 0.07797 26 R26 -0.00389 0.00889 0.00048 0.08130 27 A1 -0.04024 0.00643 -0.00036 0.08615 28 A2 0.06056 -0.08150 -0.00075 0.10339 29 A3 0.05372 -0.04300 -0.00018 0.10489 30 A4 -0.01311 0.04505 0.00014 0.10974 31 A5 0.01775 0.01428 -0.00070 0.11451 32 A6 -0.04345 -0.00025 0.00041 0.12291 33 A7 0.03386 -0.07975 -0.00016 0.13150 34 A8 -0.00186 -0.01818 -0.00029 0.15076 35 A9 0.00054 -0.04311 -0.00003 0.15674 36 A10 0.02547 -0.00103 -0.00069 0.16055 37 A11 -0.07296 0.04036 -0.00044 0.16208 38 A12 0.03412 0.01570 0.00037 0.20471 39 A13 0.00032 -0.07305 -0.00065 0.21898 40 A14 0.06658 -0.03062 0.00042 0.25006 41 A15 0.02353 -0.03340 -0.00173 0.27354 42 A16 -0.00855 0.03520 -0.00681 0.28616 43 A17 -0.02226 0.03540 -0.00189 0.31378 44 A18 -0.00596 -0.01376 -0.00144 0.32983 45 A19 0.08089 -0.02744 -0.00123 0.33519 46 A20 -0.02011 0.03986 0.00008 0.34235 47 A21 -0.01604 0.01673 -0.00102 0.34282 48 A22 0.00992 -0.06518 0.00032 0.34311 49 A23 0.01801 -0.07529 -0.00086 0.34428 50 A24 -0.02212 0.03355 -0.00096 0.34527 51 A25 -0.02393 0.01124 -0.00344 0.34986 52 A26 0.01519 0.01682 -0.00145 0.35290 53 A27 0.01409 -0.02440 -0.00015 0.35823 54 A28 -0.00285 0.01799 0.00083 0.35878 55 A29 -0.00594 0.02030 0.00144 0.39079 56 A30 0.01068 -0.03851 0.00533 0.39423 57 A31 0.01035 -0.00751 -0.00075 0.40315 58 A32 0.01888 -0.01609 0.00056 0.51678 59 A33 -0.05760 0.03053 0.00059 0.54529 60 A34 -0.01345 -0.00263 -0.00035 0.69619 61 A35 0.02203 -0.03090 0.00058 0.84823 62 A36 0.02222 0.02302 -0.00771 0.91043 63 A37 -0.03681 0.01960 -0.00084 1.07067 64 A38 0.07636 0.00883 0.000001000.00000 65 A39 0.06600 0.00682 0.000001000.00000 66 A40 0.05786 -0.01521 0.000001000.00000 67 A41 0.06309 -0.00171 0.000001000.00000 68 A42 0.08485 0.03466 0.000001000.00000 69 A43 -0.38085 -0.03643 0.000001000.00000 70 A44 -0.01242 -0.00265 0.000001000.00000 71 A45 0.02293 0.01016 0.000001000.00000 72 A46 -0.01071 -0.00749 0.000001000.00000 73 A47 0.00467 -0.00340 0.000001000.00000 74 A48 0.00396 0.00055 0.000001000.00000 75 A49 -0.00865 0.00288 0.000001000.00000 76 A50 0.00689 -0.02573 0.000001000.00000 77 A51 -0.00781 0.02402 0.000001000.00000 78 D1 0.04715 -0.00587 0.000001000.00000 79 D2 0.01556 0.01120 0.000001000.00000 80 D3 -0.01982 0.01082 0.000001000.00000 81 D4 0.04635 0.01210 0.000001000.00000 82 D5 0.01475 0.02918 0.000001000.00000 83 D6 -0.02063 0.02879 0.000001000.00000 84 D7 0.01873 -0.00710 0.000001000.00000 85 D8 -0.01287 0.00998 0.000001000.00000 86 D9 -0.04825 0.00959 0.000001000.00000 87 D10 -0.01951 -0.02129 0.000001000.00000 88 D11 0.04890 -0.11049 0.000001000.00000 89 D12 -0.06762 0.06858 0.000001000.00000 90 D13 -0.06046 0.05962 0.000001000.00000 91 D14 0.00796 -0.02958 0.000001000.00000 92 D15 -0.10857 0.14949 0.000001000.00000 93 D16 0.03128 -0.06124 0.000001000.00000 94 D17 0.09969 -0.15044 0.000001000.00000 95 D18 -0.01684 0.02863 0.000001000.00000 96 D19 -0.00461 -0.01595 0.000001000.00000 97 D20 -0.02085 -0.01439 0.000001000.00000 98 D21 0.01376 -0.01020 0.000001000.00000 99 D22 -0.00249 -0.00864 0.000001000.00000 100 D23 0.09076 -0.13830 0.000001000.00000 101 D24 0.07451 -0.13673 0.000001000.00000 102 D25 -0.03423 0.03868 0.000001000.00000 103 D26 0.00252 0.06042 0.000001000.00000 104 D27 -0.01281 -0.03051 0.000001000.00000 105 D28 0.02394 -0.00877 0.000001000.00000 106 D29 -0.04351 0.13089 0.000001000.00000 107 D30 -0.00677 0.15264 0.000001000.00000 108 D31 -0.02582 -0.01675 0.000001000.00000 109 D32 0.16420 -0.00725 0.000001000.00000 110 D33 -0.22149 -0.05543 0.000001000.00000 111 D34 -0.00493 -0.12728 0.000001000.00000 112 D35 0.18509 -0.11778 0.000001000.00000 113 D36 -0.20060 -0.16596 0.000001000.00000 114 D37 -0.03455 0.02244 0.000001000.00000 115 D38 0.15546 0.03194 0.000001000.00000 116 D39 -0.23023 -0.01624 0.000001000.00000 117 D40 0.00460 0.02546 0.000001000.00000 118 D41 0.00518 0.01374 0.000001000.00000 119 D42 0.02396 0.00116 0.000001000.00000 120 D43 0.00638 0.04247 0.000001000.00000 121 D44 0.00696 0.03075 0.000001000.00000 122 D45 0.02574 0.01817 0.000001000.00000 123 D46 0.02329 0.01210 0.000001000.00000 124 D47 0.02386 0.00038 0.000001000.00000 125 D48 0.04264 -0.01221 0.000001000.00000 126 D49 0.06854 -0.04864 0.000001000.00000 127 D50 0.08213 -0.05392 0.000001000.00000 128 D51 -0.00814 0.02527 0.000001000.00000 129 D52 0.00545 0.01999 0.000001000.00000 130 D53 0.09166 -0.12348 0.000001000.00000 131 D54 0.10525 -0.12876 0.000001000.00000 132 D55 -0.08553 0.01196 0.000001000.00000 133 D56 -0.08579 -0.00386 0.000001000.00000 134 D57 -0.08504 0.03695 0.000001000.00000 135 D58 -0.09397 0.10832 0.000001000.00000 136 D59 -0.09422 0.09250 0.000001000.00000 137 D60 -0.09347 0.13331 0.000001000.00000 138 D61 0.00231 -0.04557 0.000001000.00000 139 D62 0.00205 -0.06139 0.000001000.00000 140 D63 0.00280 -0.02058 0.000001000.00000 141 D64 0.01492 -0.03890 0.000001000.00000 142 D65 0.02153 -0.04982 0.000001000.00000 143 D66 -0.07621 0.01691 0.000001000.00000 144 D67 -0.06959 0.00599 0.000001000.00000 145 D68 -0.09290 0.13040 0.000001000.00000 146 D69 -0.08628 0.11948 0.000001000.00000 147 D70 -0.01390 -0.02450 0.000001000.00000 148 D71 -0.02573 -0.02519 0.000001000.00000 149 D72 0.01879 0.00073 0.000001000.00000 150 D73 0.00696 0.00004 0.000001000.00000 151 D74 -0.03301 0.04207 0.000001000.00000 152 D75 -0.01872 0.02350 0.000001000.00000 153 D76 0.01146 -0.00267 0.000001000.00000 154 D77 0.04183 -0.00980 0.000001000.00000 155 D78 -0.14958 -0.02392 0.000001000.00000 156 D79 0.22472 0.00100 0.000001000.00000 157 D80 0.05015 0.00133 0.000001000.00000 158 D81 -0.14126 -0.01279 0.000001000.00000 159 D82 0.23304 0.01213 0.000001000.00000 160 D83 0.04091 0.00955 0.000001000.00000 161 D84 -0.15049 -0.00457 0.000001000.00000 162 D85 0.22380 0.02035 0.000001000.00000 163 D86 0.09519 -0.08342 0.000001000.00000 164 D87 -0.00481 -0.01573 0.000001000.00000 165 D88 0.00763 -0.01715 0.000001000.00000 166 D89 0.01765 -0.00615 0.000001000.00000 167 D90 0.00055 -0.00445 0.000001000.00000 168 D91 -0.00607 0.03218 0.000001000.00000 169 D92 -0.01127 0.04080 0.000001000.00000 RFO step: Lambda0=1.573276514D-05 Lambda=-1.47246895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.03539606 RMS(Int)= 0.00647895 Iteration 2 RMS(Cart)= 0.00613703 RMS(Int)= 0.00021153 Iteration 3 RMS(Cart)= 0.00001450 RMS(Int)= 0.00021121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09761 -0.00056 0.00000 0.00142 0.00155 4.09916 R2 2.66125 0.00254 0.00000 -0.00059 -0.00053 2.66072 R3 2.06396 0.00023 0.00000 0.00011 0.00011 2.06407 R4 2.81181 -0.00100 0.00000 0.00074 0.00070 2.81251 R5 2.63595 0.00012 0.00000 -0.00036 -0.00035 2.63560 R6 2.08366 0.00004 0.00000 -0.00033 -0.00033 2.08333 R7 2.81960 -0.00170 0.00000 -0.00098 -0.00064 2.81896 R8 4.09587 -0.00108 0.00000 -0.00080 -0.00080 4.09508 R9 2.63716 -0.00012 0.00000 -0.00044 -0.00043 2.63673 R10 2.08429 -0.00094 0.00000 0.00023 0.00023 2.08452 R11 2.82883 -0.00603 0.00000 0.00005 0.00009 2.82893 R12 2.06554 0.00001 0.00000 -0.00020 -0.00020 2.06534 R13 2.82008 -0.00267 0.00000 -0.00051 -0.00060 2.81948 R14 2.07666 0.00067 0.00000 -0.00001 -0.00001 2.07665 R15 2.63111 0.00392 0.00000 -0.00032 -0.00030 2.63081 R16 2.07688 0.00032 0.00000 0.00011 0.00011 2.07699 R17 2.13054 -0.00087 0.00000 -0.00046 -0.00046 2.13008 R18 2.12495 -0.00099 0.00000 0.00008 0.00039 2.12534 R19 2.87858 -0.00017 0.00000 -0.00025 0.00003 2.87861 R20 8.57072 -0.00037 0.00000 -0.29036 -0.29086 8.27986 R21 2.12434 0.00002 0.00000 -0.00001 -0.00001 2.12432 R22 2.12672 0.00019 0.00000 -0.00033 -0.00033 2.12639 R23 2.66478 -0.00014 0.00000 -0.00037 -0.00027 2.66451 R24 2.30205 0.00475 0.00000 -0.00033 -0.00002 2.30203 R25 2.66944 -0.00300 0.00000 -0.00042 -0.00039 2.66906 R26 2.31138 -0.00657 0.00000 0.00005 0.00005 2.31143 A1 1.85755 -0.00003 0.00000 0.00948 0.00867 1.86622 A2 1.59553 -0.00024 0.00000 -0.01462 -0.01427 1.58126 A3 1.70603 0.00038 0.00000 0.01057 0.01104 1.71707 A4 2.19688 0.00061 0.00000 0.00056 0.00065 2.19753 A5 1.87274 -0.00080 0.00000 -0.00146 -0.00143 1.87131 A6 2.10453 0.00018 0.00000 -0.00069 -0.00084 2.10369 A7 1.59647 0.00066 0.00000 0.00788 0.00763 1.60410 A8 1.70717 0.00009 0.00000 -0.00276 -0.00264 1.70453 A9 1.75486 -0.00082 0.00000 -0.00231 -0.00216 1.75270 A10 2.10129 0.00011 0.00000 0.00012 0.00016 2.10144 A11 2.09981 -0.00083 0.00000 -0.00296 -0.00313 2.09668 A12 2.01500 0.00072 0.00000 0.00163 0.00175 2.01676 A13 1.63717 0.00037 0.00000 -0.00544 -0.00579 1.63137 A14 1.70074 -0.00006 0.00000 0.00109 0.00132 1.70206 A15 1.73826 -0.00006 0.00000 -0.00115 -0.00098 1.73728 A16 2.09918 0.00019 0.00000 -0.00054 -0.00050 2.09869 A17 2.08031 -0.00027 0.00000 0.00551 0.00550 2.08581 A18 2.02889 -0.00002 0.00000 -0.00266 -0.00272 2.02617 A19 1.88476 -0.00001 0.00000 -0.00338 -0.00381 1.88096 A20 2.19624 0.00046 0.00000 0.00037 0.00040 2.19664 A21 1.86337 -0.00038 0.00000 0.00180 0.00173 1.86511 A22 1.54248 0.00007 0.00000 0.00942 0.00954 1.55202 A23 1.77994 -0.00004 0.00000 -0.01607 -0.01581 1.76413 A24 2.09501 -0.00008 0.00000 0.00219 0.00220 2.09721 A25 2.10800 0.00006 0.00000 0.00015 0.00020 2.10820 A26 2.06292 -0.00109 0.00000 0.00004 -0.00007 2.06285 A27 2.09939 0.00103 0.00000 -0.00016 -0.00011 2.09928 A28 2.05865 0.00013 0.00000 0.00104 0.00094 2.05959 A29 2.11119 -0.00047 0.00000 -0.00117 -0.00111 2.11007 A30 2.10057 0.00036 0.00000 -0.00009 -0.00005 2.10052 A31 1.87199 -0.00073 0.00000 0.00308 0.00310 1.87508 A32 1.93224 -0.00080 0.00000 -0.00268 -0.00231 1.92993 A33 1.97187 0.00127 0.00000 0.00394 0.00332 1.97519 A34 1.85379 0.00035 0.00000 -0.00054 -0.00083 1.85296 A35 1.90133 0.00015 0.00000 0.00044 0.00076 1.90210 A36 1.92769 -0.00029 0.00000 -0.00422 -0.00402 1.92367 A37 1.46257 0.00091 0.00000 0.05533 0.05562 1.51818 A38 1.98047 0.00062 0.00000 -0.00039 -0.00079 1.97968 A39 1.92300 -0.00018 0.00000 0.00045 0.00065 1.92366 A40 1.88102 -0.00061 0.00000 -0.00181 -0.00177 1.87925 A41 1.92141 -0.00044 0.00000 0.00035 0.00038 1.92178 A42 1.90350 0.00023 0.00000 0.00139 0.00161 1.90511 A43 1.84925 0.00037 0.00000 0.00000 -0.00006 1.84919 A44 1.90137 -0.00029 0.00000 0.00127 0.00107 1.90243 A45 2.35440 -0.00020 0.00000 -0.00082 -0.00030 2.35409 A46 2.02731 0.00048 0.00000 -0.00045 -0.00077 2.02654 A47 1.90263 0.00098 0.00000 -0.00033 -0.00044 1.90220 A48 2.35367 -0.00008 0.00000 -0.00035 -0.00029 2.35337 A49 2.02688 -0.00089 0.00000 0.00067 0.00073 2.02761 A50 1.88311 0.00051 0.00000 -0.00033 -0.00022 1.88289 A51 0.62330 -0.00066 0.00000 0.02331 0.02316 0.64645 D1 -1.15401 -0.00013 0.00000 0.04646 0.04650 -1.10751 D2 3.01808 -0.00037 0.00000 0.04527 0.04530 3.06338 D3 0.96165 -0.00094 0.00000 0.04493 0.04475 1.00640 D4 1.08349 0.00042 0.00000 0.04380 0.04380 1.12729 D5 -1.02761 0.00019 0.00000 0.04261 0.04261 -0.98500 D6 -3.08404 -0.00039 0.00000 0.04227 0.04205 -3.04198 D7 -3.08560 0.00060 0.00000 0.04173 0.04160 -3.04400 D8 1.08649 0.00037 0.00000 0.04054 0.04041 1.12690 D9 -0.96994 -0.00021 0.00000 0.04020 0.03986 -0.93009 D10 0.13628 -0.00045 0.00000 -0.05411 -0.05415 0.08213 D11 1.90616 -0.00014 0.00000 -0.04418 -0.04439 1.86177 D12 -1.76636 -0.00023 0.00000 -0.03520 -0.03537 -1.80173 D13 -1.68209 -0.00040 0.00000 -0.04277 -0.04263 -1.72472 D14 0.08779 -0.00009 0.00000 -0.03285 -0.03287 0.05491 D15 2.69845 -0.00018 0.00000 -0.02387 -0.02385 2.67460 D16 1.94849 -0.00034 0.00000 -0.03916 -0.03894 1.90955 D17 -2.56482 -0.00004 0.00000 -0.02923 -0.02918 -2.59400 D18 0.04584 -0.00012 0.00000 -0.02025 -0.02015 0.02569 D19 1.86465 0.00012 0.00000 0.02921 0.02852 1.89317 D20 -1.29431 0.00024 0.00000 0.02898 0.02820 -1.26611 D21 -0.05450 0.00022 0.00000 0.01533 0.01530 -0.03920 D22 3.06973 0.00034 0.00000 0.01511 0.01498 3.08471 D23 -2.73812 0.00010 0.00000 0.01828 0.01824 -2.71988 D24 0.38611 0.00022 0.00000 0.01805 0.01792 0.40403 D25 -1.76875 -0.00032 0.00000 -0.00011 -0.00011 -1.76886 D26 1.20161 -0.00028 0.00000 0.00009 0.00002 1.20163 D27 -0.02435 0.00019 0.00000 0.00141 0.00141 -0.02294 D28 2.94601 0.00024 0.00000 0.00162 0.00154 2.94755 D29 2.71455 0.00037 0.00000 -0.00170 -0.00168 2.71287 D30 -0.59828 0.00041 0.00000 -0.00150 -0.00155 -0.59982 D31 -1.20887 0.00026 0.00000 0.03030 0.03060 -1.17827 D32 0.95456 0.00000 0.00000 0.03082 0.03102 0.98558 D33 2.96470 0.00001 0.00000 0.03005 0.03030 2.99501 D34 0.50147 0.00032 0.00000 0.03744 0.03748 0.53895 D35 2.66490 0.00006 0.00000 0.03797 0.03790 2.70280 D36 -1.60815 0.00007 0.00000 0.03720 0.03719 -1.57096 D37 -3.02384 0.00037 0.00000 0.03421 0.03426 -2.98958 D38 -0.86041 0.00012 0.00000 0.03473 0.03467 -0.82574 D39 1.14973 0.00012 0.00000 0.03396 0.03396 1.18369 D40 0.91814 0.00053 0.00000 0.04699 0.04693 0.96507 D41 -1.30443 0.00001 0.00000 0.04367 0.04362 -1.26081 D42 2.87756 0.00008 0.00000 0.04074 0.04070 2.91826 D43 3.03372 0.00078 0.00000 0.04556 0.04551 3.07923 D44 0.81115 0.00026 0.00000 0.04224 0.04220 0.85335 D45 -1.29004 0.00033 0.00000 0.03931 0.03929 -1.25075 D46 -1.18436 0.00073 0.00000 0.04280 0.04279 -1.14157 D47 2.87625 0.00021 0.00000 0.03948 0.03948 2.91574 D48 0.77506 0.00028 0.00000 0.03655 0.03656 0.81163 D49 -1.18996 -0.00005 0.00000 -0.00142 -0.00129 -1.19125 D50 1.78113 0.00018 0.00000 -0.00289 -0.00280 1.77833 D51 -2.95108 -0.00023 0.00000 0.00070 0.00076 -2.95031 D52 0.02002 0.00000 0.00000 -0.00076 -0.00075 0.01927 D53 0.61136 0.00005 0.00000 -0.00487 -0.00478 0.60658 D54 -2.70072 0.00028 0.00000 -0.00633 -0.00630 -2.70702 D55 -3.09882 0.00052 0.00000 0.04004 0.03973 -3.05909 D56 -1.08349 0.00011 0.00000 0.03974 0.03928 -1.04422 D57 1.08896 0.00006 0.00000 0.03506 0.03466 1.12363 D58 1.44122 0.00020 0.00000 0.04565 0.04567 1.48689 D59 -2.82664 -0.00022 0.00000 0.04535 0.04522 -2.78142 D60 -0.65419 -0.00027 0.00000 0.04066 0.04061 -0.61358 D61 -1.29607 0.00041 0.00000 0.03990 0.03993 -1.25614 D62 0.71925 0.00000 0.00000 0.03960 0.03948 0.75873 D63 2.89171 -0.00005 0.00000 0.03491 0.03486 2.92657 D64 -0.02299 0.00001 0.00000 0.01885 0.01874 -0.00425 D65 3.12247 -0.00002 0.00000 0.01923 0.01912 3.14159 D66 -1.99839 0.00018 0.00000 0.02866 0.02887 -1.96952 D67 1.14706 0.00015 0.00000 0.02903 0.02926 1.17632 D68 2.62460 0.00014 0.00000 0.02655 0.02650 2.65110 D69 -0.51313 0.00011 0.00000 0.02692 0.02688 -0.48625 D70 0.02688 0.00007 0.00000 -0.01472 -0.01466 0.01222 D71 -2.94530 -0.00007 0.00000 -0.01315 -0.01304 -2.95834 D72 2.99811 0.00002 0.00000 -0.01448 -0.01450 2.98361 D73 0.02594 -0.00012 0.00000 -0.01291 -0.01288 0.01305 D74 1.63023 0.00147 0.00000 0.01159 0.01179 1.64202 D75 -2.62631 0.00039 0.00000 0.01356 0.01381 -2.61250 D76 -0.56718 0.00062 0.00000 0.01155 0.01213 -0.55505 D77 0.10325 0.00012 0.00000 -0.05285 -0.05287 0.05038 D78 -2.06105 0.00024 0.00000 -0.05343 -0.05344 -2.11449 D79 2.20015 -0.00009 0.00000 -0.05442 -0.05450 2.14565 D80 -1.97526 0.00014 0.00000 -0.05948 -0.05939 -2.03464 D81 2.14363 0.00026 0.00000 -0.06006 -0.05996 2.08367 D82 0.12165 -0.00007 0.00000 -0.06106 -0.06102 0.06063 D83 2.27819 -0.00021 0.00000 -0.05670 -0.05656 2.22163 D84 0.11389 -0.00010 0.00000 -0.05728 -0.05713 0.05676 D85 -1.90809 -0.00042 0.00000 -0.05828 -0.05819 -1.96628 D86 -1.42015 0.00004 0.00000 0.00794 0.00740 -1.41276 D87 0.03971 -0.00015 0.00000 -0.00332 -0.00338 0.03633 D88 -3.08818 -0.00025 0.00000 -0.00314 -0.00313 -3.09131 D89 2.05461 -0.00011 0.00000 0.00238 0.00202 2.05663 D90 -1.10528 0.00002 0.00000 0.00215 0.00169 -1.10358 D91 -0.01114 0.00011 0.00000 -0.00928 -0.00917 -0.02031 D92 3.12741 0.00013 0.00000 -0.00958 -0.00948 3.11793 Item Value Threshold Converged? Maximum Force 0.006571 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.171201 0.001800 NO RMS Displacement 0.037658 0.001200 NO Predicted change in Energy=-5.454353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261785 -0.690165 0.684201 2 6 0 0.594621 0.150873 2.491016 3 6 0 1.282470 1.779125 0.441696 4 6 0 0.025831 0.207193 -0.361965 5 1 0 0.245414 -1.639154 0.871808 6 1 0 0.762331 0.051839 -1.154387 7 6 0 1.888274 0.053218 1.979052 8 1 0 2.555490 -0.763371 2.288280 9 6 0 2.240946 0.884918 0.919796 10 1 0 3.183001 0.723807 0.377039 11 1 0 1.452951 2.324324 -0.501959 12 1 0 0.216120 -0.604961 3.198720 13 6 0 0.315769 2.404896 1.398209 14 1 0 0.816472 3.313941 1.838084 15 1 0 -0.592811 2.781129 0.852458 16 6 0 -0.098103 1.471471 2.528630 17 1 0 -1.212746 1.325824 2.521107 18 1 0 0.143775 1.956131 3.514915 19 6 0 -1.700214 -0.520971 1.026804 20 6 0 -1.230786 0.960603 -0.643683 21 8 0 -2.245372 0.503715 0.226233 22 8 0 -2.469035 -1.063117 1.800730 23 8 0 -1.550619 1.840976 -1.430293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.169183 0.000000 3 C 2.922486 2.706298 0.000000 4 C 1.407990 2.909672 2.167022 0.000000 5 H 1.092258 2.438847 3.597931 2.231458 0.000000 6 H 2.231544 3.650602 2.408639 1.092932 2.689261 7 C 2.617635 1.394698 2.389397 2.995457 2.605590 8 H 3.242756 2.173005 3.390389 3.790114 2.847778 9 C 2.966488 2.391220 1.395300 2.647443 3.217978 10 H 3.736337 3.390702 2.174832 3.283404 3.802341 11 H 3.665301 3.797172 1.103082 2.557052 4.365150 12 H 2.560949 1.102449 3.797650 3.657086 2.546553 13 C 3.228433 2.520437 1.497003 2.830579 4.078773 14 H 4.304294 3.237365 2.126668 3.888086 5.078676 15 H 3.491099 3.318601 2.165506 2.912506 4.499099 16 C 2.846292 1.491731 2.521096 3.157419 3.541052 17 H 2.888384 2.155920 3.279563 3.331293 3.692900 18 H 3.896191 2.123815 3.282169 4.254750 4.463454 19 C 1.488315 2.803847 3.811718 2.331980 2.249406 20 C 2.329650 3.716733 2.857356 1.492005 3.351807 21 O 2.360022 3.649562 3.757495 2.364797 3.348533 22 O 2.501536 3.366936 4.898888 3.537696 2.926252 23 O 3.541024 4.778615 3.396257 2.509136 4.542764 6 7 8 9 10 6 H 0.000000 7 C 3.329593 0.000000 8 H 3.966351 1.098916 0.000000 9 C 2.680030 1.392165 2.165304 0.000000 10 H 2.942185 2.166207 2.501661 1.099095 0.000000 11 H 2.463088 3.391584 4.305216 2.171224 2.515425 12 H 4.436133 2.171840 2.515283 3.393103 4.304636 13 C 3.500291 2.888000 3.980765 2.499103 3.477049 14 H 4.427090 3.435251 4.455484 2.961846 3.800514 15 H 3.648679 3.855710 4.953470 3.410327 4.326124 16 C 4.039841 2.501834 3.477620 2.898886 3.994245 17 H 4.362708 3.395538 4.314921 3.832307 4.927681 18 H 5.080485 3.003870 3.836235 3.504321 4.538919 19 C 3.339137 3.756823 4.445345 4.185775 5.081088 20 C 2.249263 4.175000 5.089634 3.808296 4.536459 21 O 3.340147 4.512467 5.376413 4.555589 5.434926 22 O 4.518580 4.501572 5.057015 5.172504 6.096352 23 O 2.937153 5.161947 6.121318 4.562119 5.188610 11 12 13 14 15 11 H 0.000000 12 H 4.879086 0.000000 13 C 2.215923 3.508704 0.000000 14 H 2.619209 4.191604 1.127190 0.000000 15 H 2.495648 4.198204 1.124683 1.800396 0.000000 16 C 3.509644 2.204388 1.523294 2.169792 2.183917 17 H 4.152333 2.495746 2.182121 2.921789 2.299265 18 H 4.240848 2.581551 2.170580 2.260073 2.883029 19 C 4.513897 2.897690 3.572510 4.658158 3.487205 20 C 3.013680 4.394153 2.940601 3.986055 2.441263 21 O 4.185985 4.015443 3.398155 4.457614 2.882660 22 O 5.670900 3.061755 4.465901 5.473078 4.381514 23 O 3.180701 5.525553 3.435380 4.295933 2.648063 16 17 18 19 20 16 C 0.000000 17 H 1.124143 0.000000 18 H 1.125237 1.795854 0.000000 19 C 2.965142 2.425122 3.965731 0.000000 20 C 3.406982 3.185844 4.491596 2.281655 0.000000 21 O 3.293683 2.647381 4.316592 1.409998 1.412404 22 O 3.546166 2.793608 4.345235 1.218183 3.406443 23 O 4.233132 3.999138 5.228701 3.411524 1.223154 21 22 23 21 O 0.000000 22 O 2.232494 0.000000 23 O 2.239426 4.440355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315374 0.732624 -1.076809 2 6 0 -1.279959 1.381400 0.242039 3 6 0 -1.462285 -1.309837 0.022831 4 6 0 0.268055 -0.674016 -1.116308 5 1 0 -0.040495 1.407761 -1.858201 6 1 0 -0.086822 -1.279386 -1.954216 7 6 0 -2.256213 0.855006 -0.603548 8 1 0 -2.826916 1.507661 -1.278793 9 6 0 -2.346007 -0.529110 -0.723067 10 1 0 -2.978388 -0.979500 -1.501046 11 1 0 -1.374931 -2.391749 -0.173703 12 1 0 -1.052553 2.460052 0.228268 13 6 0 -1.044020 -0.852325 1.385459 14 1 0 -1.829317 -1.201537 2.114786 15 1 0 -0.085449 -1.353358 1.693713 16 6 0 -0.905484 0.660814 1.493353 17 1 0 0.141585 0.932227 1.799424 18 1 0 -1.575126 1.035116 2.316540 19 6 0 1.472243 1.110637 -0.220163 20 6 0 1.378400 -1.168875 -0.251249 21 8 0 2.072050 -0.061349 0.284586 22 8 0 1.992295 2.162618 0.106718 23 8 0 1.794130 -2.273169 0.070947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192139 0.8783758 0.6745002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3351129737 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.016861 -0.000526 -0.016640 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500601357998E-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 -0.001122151 -0.000658309 0.003013258 2 6 -0.001700396 0.000230624 0.000846863 3 6 -0.004110440 0.002900808 0.001742656 4 6 -0.000959536 0.003433068 -0.002531372 5 1 -0.000265506 -0.000426194 -0.000033187 6 1 0.000062014 0.000188260 0.000036480 7 6 -0.000398607 -0.001740207 0.003081010 8 1 0.000103103 -0.000633811 0.000474346 9 6 0.000001064 0.002620019 -0.002877584 10 1 0.000322195 0.000422784 -0.000264360 11 1 -0.000576697 0.000057067 0.000973111 12 1 0.000081515 -0.000189104 -0.000028999 13 6 0.003179610 -0.002151852 -0.001998850 14 1 0.000055685 -0.000738003 -0.000775294 15 1 0.000900396 -0.001074009 -0.000096856 16 6 0.000819148 -0.000704051 -0.001614819 17 1 0.000031810 -0.000256621 -0.000501368 18 1 0.000693334 -0.000136865 0.000307630 19 6 0.003047870 0.002245977 -0.003884726 20 6 -0.001094778 0.002021548 -0.001538122 21 8 0.002269861 0.001091497 -0.002437135 22 8 -0.002745142 -0.001727629 0.003714201 23 8 0.001405648 -0.004774994 0.004393117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004774994 RMS 0.001851854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006629599 RMS 0.001011708 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09266 -0.01392 0.00120 0.00679 0.01321 Eigenvalues --- 0.01491 0.01888 0.02191 0.02383 0.02612 Eigenvalues --- 0.02780 0.03224 0.03292 0.03490 0.03856 Eigenvalues --- 0.04651 0.04829 0.05416 0.05495 0.06060 Eigenvalues --- 0.06837 0.06933 0.07192 0.07523 0.07815 Eigenvalues --- 0.08173 0.08647 0.10365 0.10523 0.11026 Eigenvalues --- 0.11423 0.12257 0.13227 0.15259 0.15674 Eigenvalues --- 0.16071 0.16312 0.20504 0.21900 0.25011 Eigenvalues --- 0.27394 0.29945 0.31567 0.33072 0.33565 Eigenvalues --- 0.34236 0.34301 0.34318 0.34447 0.34551 Eigenvalues --- 0.35226 0.35539 0.35824 0.35933 0.39056 Eigenvalues --- 0.40259 0.41019 0.51734 0.54629 0.69645 Eigenvalues --- 0.85007 0.92456 1.074991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D15 D24 1 0.51807 0.50669 -0.15776 0.15369 -0.15255 D17 D30 D23 D68 D60 1 -0.15167 0.15004 -0.14678 0.13833 0.13648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16133 0.50669 -0.00121 -0.09266 2 R2 -0.01000 -0.13458 -0.00153 -0.01392 3 R3 0.00882 -0.00291 -0.00061 0.00120 4 R4 -0.00853 0.04211 -0.00007 0.00679 5 R5 0.04957 -0.09449 0.00009 0.01321 6 R6 0.00665 -0.00458 0.00025 0.01491 7 R7 -0.00249 -0.01340 -0.00007 0.01888 8 R8 -0.14566 0.51807 -0.00007 0.02191 9 R9 0.03403 -0.10704 -0.00002 0.02383 10 R10 0.00656 -0.00294 0.00002 0.02612 11 R11 0.02255 -0.01089 0.00002 0.02780 12 R12 0.00872 -0.00624 0.00004 0.03224 13 R13 0.00075 0.03211 0.00004 0.03292 14 R14 0.00123 0.00020 0.00004 0.03490 15 R15 -0.02280 0.09903 0.00001 0.03856 16 R16 0.00120 0.00317 0.00005 0.04651 17 R17 0.00327 -0.00279 0.00010 0.04829 18 R18 0.00905 0.00825 0.00006 0.05416 19 R19 -0.01430 -0.00188 -0.00038 0.05495 20 R20 0.33962 0.04324 -0.00029 0.06060 21 R21 0.00372 0.00610 -0.00001 0.06837 22 R22 0.00391 -0.00208 -0.00023 0.06933 23 R23 -0.00937 0.00121 -0.00036 0.07192 24 R24 -0.01048 -0.05190 -0.00005 0.07523 25 R25 -0.01173 0.01860 -0.00026 0.07815 26 R26 -0.00395 0.01231 0.00038 0.08173 27 A1 -0.04264 0.00679 -0.00018 0.08647 28 A2 0.06119 -0.07889 -0.00048 0.10365 29 A3 0.05235 -0.05041 -0.00011 0.10523 30 A4 -0.01217 0.04346 0.00017 0.11026 31 A5 0.01784 0.01633 -0.00052 0.11423 32 A6 -0.04343 0.00157 0.00023 0.12257 33 A7 0.03282 -0.08331 -0.00018 0.13227 34 A8 -0.00269 -0.02029 -0.00021 0.15259 35 A9 -0.00091 -0.03831 -0.00003 0.15674 36 A10 0.02537 0.00141 -0.00044 0.16071 37 A11 -0.07179 0.03946 -0.00026 0.16312 38 A12 0.03430 0.01502 0.00019 0.20504 39 A13 -0.00009 -0.07065 -0.00035 0.21900 40 A14 0.06772 -0.02669 0.00022 0.25011 41 A15 0.02176 -0.03579 -0.00062 0.27394 42 A16 -0.00827 0.03403 -0.00441 0.29945 43 A17 -0.02184 0.03477 -0.00229 0.31567 44 A18 -0.00565 -0.01435 -0.00112 0.33072 45 A19 0.08238 -0.02859 -0.00113 0.33565 46 A20 -0.01974 0.04073 0.00005 0.34236 47 A21 -0.01530 0.01586 -0.00033 0.34301 48 A22 0.00814 -0.06894 0.00045 0.34318 49 A23 0.01776 -0.07086 0.00039 0.34447 50 A24 -0.02188 0.03257 -0.00058 0.34551 51 A25 -0.02479 0.01126 0.00112 0.35226 52 A26 0.01669 0.01623 -0.00325 0.35539 53 A27 0.01339 -0.02389 -0.00023 0.35824 54 A28 -0.00299 0.01913 0.00175 0.35933 55 A29 -0.00569 0.01979 0.00025 0.39056 56 A30 0.01053 -0.03877 -0.00078 0.40259 57 A31 0.00984 -0.00598 0.00735 0.41019 58 A32 0.01966 -0.01534 -0.00064 0.51734 59 A33 -0.05576 0.02623 0.00086 0.54629 60 A34 -0.01347 -0.00537 -0.00049 0.69645 61 A35 0.02221 -0.02820 0.00030 0.85007 62 A36 0.01996 0.02529 -0.00813 0.92456 63 A37 -0.04275 0.01722 -0.00116 1.07499 64 A38 0.07579 0.01175 0.000001000.00000 65 A39 0.06424 0.00755 0.000001000.00000 66 A40 0.05552 -0.01917 0.000001000.00000 67 A41 0.06106 -0.00284 0.000001000.00000 68 A42 0.08303 0.03236 0.000001000.00000 69 A43 -0.37139 -0.03272 0.000001000.00000 70 A44 -0.01290 -0.00319 0.000001000.00000 71 A45 0.02347 0.01079 0.000001000.00000 72 A46 -0.01078 -0.00767 0.000001000.00000 73 A47 0.00390 -0.00327 0.000001000.00000 74 A48 0.00460 0.00032 0.000001000.00000 75 A49 -0.00852 0.00297 0.000001000.00000 76 A50 0.00689 -0.02608 0.000001000.00000 77 A51 -0.00863 0.01571 0.000001000.00000 78 D1 0.04228 -0.01216 0.000001000.00000 79 D2 0.01101 0.00359 0.000001000.00000 80 D3 -0.02392 0.00308 0.000001000.00000 81 D4 0.04263 0.00515 0.000001000.00000 82 D5 0.01136 0.02089 0.000001000.00000 83 D6 -0.02358 0.02038 0.000001000.00000 84 D7 0.01469 -0.01239 0.000001000.00000 85 D8 -0.01658 0.00335 0.000001000.00000 86 D9 -0.05152 0.00284 0.000001000.00000 87 D10 -0.01613 -0.00967 0.000001000.00000 88 D11 0.05161 -0.10444 0.000001000.00000 89 D12 -0.06437 0.07571 0.000001000.00000 90 D13 -0.05655 0.06831 0.000001000.00000 91 D14 0.01120 -0.02646 0.000001000.00000 92 D15 -0.10478 0.15369 0.000001000.00000 93 D16 0.03246 -0.05691 0.000001000.00000 94 D17 0.10020 -0.15167 0.000001000.00000 95 D18 -0.01578 0.02847 0.000001000.00000 96 D19 -0.00811 -0.02345 0.000001000.00000 97 D20 -0.02471 -0.02922 0.000001000.00000 98 D21 0.01288 -0.01578 0.000001000.00000 99 D22 -0.00372 -0.02155 0.000001000.00000 100 D23 0.08686 -0.14678 0.000001000.00000 101 D24 0.07027 -0.15255 0.000001000.00000 102 D25 -0.03346 0.04023 0.000001000.00000 103 D26 0.00286 0.06167 0.000001000.00000 104 D27 -0.01335 -0.03341 0.000001000.00000 105 D28 0.02297 -0.01196 0.000001000.00000 106 D29 -0.03998 0.12860 0.000001000.00000 107 D30 -0.00366 0.15004 0.000001000.00000 108 D31 -0.03008 -0.01118 0.000001000.00000 109 D32 0.15553 -0.00044 0.000001000.00000 110 D33 -0.22103 -0.04601 0.000001000.00000 111 D34 -0.01115 -0.12293 0.000001000.00000 112 D35 0.17446 -0.11219 0.000001000.00000 113 D36 -0.20209 -0.15776 0.000001000.00000 114 D37 -0.03702 0.02814 0.000001000.00000 115 D38 0.14859 0.03888 0.000001000.00000 116 D39 -0.22797 -0.00669 0.000001000.00000 117 D40 0.00104 0.01737 0.000001000.00000 118 D41 0.00072 0.00688 0.000001000.00000 119 D42 0.01969 -0.00490 0.000001000.00000 120 D43 0.00278 0.03458 0.000001000.00000 121 D44 0.00246 0.02408 0.000001000.00000 122 D45 0.02143 0.01231 0.000001000.00000 123 D46 0.01980 0.00407 0.000001000.00000 124 D47 0.01949 -0.00642 0.000001000.00000 125 D48 0.03846 -0.01820 0.000001000.00000 126 D49 0.06974 -0.04651 0.000001000.00000 127 D50 0.08291 -0.04938 0.000001000.00000 128 D51 -0.00803 0.02160 0.000001000.00000 129 D52 0.00514 0.01873 0.000001000.00000 130 D53 0.09082 -0.12352 0.000001000.00000 131 D54 0.10399 -0.12640 0.000001000.00000 132 D55 -0.09127 0.01766 0.000001000.00000 133 D56 -0.09141 -0.00019 0.000001000.00000 134 D57 -0.09144 0.04084 0.000001000.00000 135 D58 -0.09847 0.11330 0.000001000.00000 136 D59 -0.09860 0.09545 0.000001000.00000 137 D60 -0.09863 0.13648 0.000001000.00000 138 D61 -0.00320 -0.03661 0.000001000.00000 139 D62 -0.00333 -0.05446 0.000001000.00000 140 D63 -0.00337 -0.01343 0.000001000.00000 141 D64 0.01399 -0.03280 0.000001000.00000 142 D65 0.02018 -0.03894 0.000001000.00000 143 D66 -0.07858 0.02227 0.000001000.00000 144 D67 -0.07239 0.01614 0.000001000.00000 145 D68 -0.09342 0.13833 0.000001000.00000 146 D69 -0.08723 0.13219 0.000001000.00000 147 D70 -0.01269 -0.02455 0.000001000.00000 148 D71 -0.02413 -0.02766 0.000001000.00000 149 D72 0.01955 0.00032 0.000001000.00000 150 D73 0.00811 -0.00279 0.000001000.00000 151 D74 -0.03586 0.03882 0.000001000.00000 152 D75 -0.02179 0.02094 0.000001000.00000 153 D76 0.00732 -0.00237 0.000001000.00000 154 D77 0.04797 -0.01482 0.000001000.00000 155 D78 -0.13916 -0.03118 0.000001000.00000 156 D79 0.22615 -0.00879 0.000001000.00000 157 D80 0.05585 -0.00464 0.000001000.00000 158 D81 -0.13128 -0.02101 0.000001000.00000 159 D82 0.23402 0.00138 0.000001000.00000 160 D83 0.04798 0.00390 0.000001000.00000 161 D84 -0.13914 -0.01247 0.000001000.00000 162 D85 0.22616 0.00992 0.000001000.00000 163 D86 0.09734 -0.08247 0.000001000.00000 164 D87 -0.00431 -0.00611 0.000001000.00000 165 D88 0.00839 -0.00176 0.000001000.00000 166 D89 0.01797 0.00887 0.000001000.00000 167 D90 0.00051 0.00284 0.000001000.00000 168 D91 -0.00591 0.02302 0.000001000.00000 169 D92 -0.01078 0.02786 0.000001000.00000 RFO step: Lambda0=1.573949598D-05 Lambda=-1.40947959D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05478153 RMS(Int)= 0.00210992 Iteration 2 RMS(Cart)= 0.00240738 RMS(Int)= 0.00097589 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00097588 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09916 -0.00055 0.00000 0.04932 0.04948 4.14864 R2 2.66072 0.00251 0.00000 0.01813 0.01816 2.67888 R3 2.06407 0.00024 0.00000 0.00117 0.00117 2.06524 R4 2.81251 -0.00105 0.00000 -0.00278 -0.00216 2.81035 R5 2.63560 -0.00005 0.00000 -0.01231 -0.01251 2.62308 R6 2.08333 0.00008 0.00000 0.00243 0.00243 2.08576 R7 2.81896 -0.00175 0.00000 -0.01396 -0.01382 2.80514 R8 4.09508 -0.00089 0.00000 0.02275 0.02448 4.11956 R9 2.63673 -0.00023 0.00000 -0.01203 -0.01264 2.62410 R10 2.08452 -0.00089 0.00000 -0.00770 -0.00770 2.07683 R11 2.82893 -0.00591 0.00000 -0.06438 -0.06482 2.76411 R12 2.06534 -0.00001 0.00000 -0.00064 -0.00064 2.06471 R13 2.81948 -0.00271 0.00000 -0.02196 -0.02123 2.79825 R14 2.07665 0.00067 0.00000 0.00634 0.00634 2.08299 R15 2.63081 0.00417 0.00000 0.04537 0.04449 2.67531 R16 2.07699 0.00034 0.00000 0.00176 0.00176 2.07875 R17 2.13008 -0.00087 0.00000 -0.00539 -0.00539 2.12469 R18 2.12534 -0.00093 0.00000 -0.00840 -0.01002 2.11533 R19 2.87861 -0.00020 0.00000 0.01568 0.01631 2.89492 R20 8.27986 -0.00004 0.00000 -0.15086 -0.15225 8.12761 R21 2.12432 0.00001 0.00000 0.00327 0.00327 2.12759 R22 2.12639 0.00036 0.00000 -0.01094 -0.01094 2.11545 R23 2.66451 -0.00011 0.00000 -0.00028 -0.00026 2.66425 R24 2.30203 0.00465 0.00000 0.01697 0.01827 2.32030 R25 2.66906 -0.00305 0.00000 -0.02309 -0.02178 2.64728 R26 2.31143 -0.00663 0.00000 -0.02409 -0.02409 2.28733 A1 1.86622 -0.00003 0.00000 -0.00674 -0.00812 1.85810 A2 1.58126 -0.00018 0.00000 -0.01668 -0.01623 1.56504 A3 1.71707 0.00031 0.00000 0.05659 0.05792 1.77499 A4 2.19753 0.00063 0.00000 0.01093 0.01109 2.20862 A5 1.87131 -0.00081 0.00000 -0.01004 -0.00992 1.86140 A6 2.10369 0.00017 0.00000 -0.01490 -0.01559 2.08809 A7 1.60410 0.00064 0.00000 0.01347 0.01348 1.61758 A8 1.70453 0.00009 0.00000 0.02024 0.02080 1.72533 A9 1.75270 -0.00078 0.00000 -0.03975 -0.04018 1.71252 A10 2.10144 0.00011 0.00000 -0.01228 -0.01296 2.08848 A11 2.09668 -0.00084 0.00000 0.01042 0.01050 2.10718 A12 2.01676 0.00072 0.00000 0.00383 0.00450 2.02125 A13 1.63137 0.00031 0.00000 -0.01922 -0.01941 1.61196 A14 1.70206 -0.00005 0.00000 -0.03496 -0.03387 1.66819 A15 1.73728 -0.00002 0.00000 0.02558 0.02489 1.76217 A16 2.09869 0.00018 0.00000 0.01697 0.01615 2.11484 A17 2.08581 -0.00025 0.00000 -0.00761 -0.00734 2.07847 A18 2.02617 -0.00002 0.00000 0.00244 0.00258 2.02875 A19 1.88096 -0.00003 0.00000 0.00777 0.00603 1.88698 A20 2.19664 0.00045 0.00000 -0.00188 -0.00129 2.19536 A21 1.86511 -0.00036 0.00000 0.00079 -0.00046 1.86465 A22 1.55202 0.00013 0.00000 0.02335 0.02312 1.57514 A23 1.76413 -0.00013 0.00000 -0.02981 -0.02712 1.73702 A24 2.09721 -0.00008 0.00000 -0.00189 -0.00153 2.09568 A25 2.10820 0.00007 0.00000 -0.00111 -0.00113 2.10706 A26 2.06285 -0.00109 0.00000 0.00134 0.00130 2.06416 A27 2.09928 0.00101 0.00000 -0.00060 -0.00055 2.09873 A28 2.05959 0.00010 0.00000 -0.00561 -0.00606 2.05353 A29 2.11007 -0.00043 0.00000 0.00213 0.00239 2.11247 A30 2.10052 0.00036 0.00000 0.00316 0.00335 2.10387 A31 1.87508 -0.00083 0.00000 -0.02046 -0.01943 1.85565 A32 1.92993 -0.00066 0.00000 -0.00795 -0.00962 1.92031 A33 1.97519 0.00120 0.00000 0.02640 0.02595 2.00114 A34 1.85296 0.00035 0.00000 0.02354 0.02324 1.87620 A35 1.90210 0.00022 0.00000 -0.01135 -0.01109 1.89101 A36 1.92367 -0.00034 0.00000 -0.01057 -0.00913 1.91454 A37 1.51818 0.00084 0.00000 0.00869 0.00892 1.52710 A38 1.97968 0.00071 0.00000 -0.01296 -0.01425 1.96543 A39 1.92366 -0.00020 0.00000 -0.01838 -0.01799 1.90567 A40 1.87925 -0.00060 0.00000 0.01919 0.01927 1.89852 A41 1.92178 -0.00046 0.00000 0.00347 0.00310 1.92488 A42 1.90511 0.00010 0.00000 0.03602 0.03662 1.94173 A43 1.84919 0.00043 0.00000 -0.02729 -0.02737 1.82182 A44 1.90243 -0.00031 0.00000 0.00086 -0.00034 1.90209 A45 2.35409 -0.00016 0.00000 0.00242 -0.00240 2.35170 A46 2.02654 0.00047 0.00000 -0.00239 0.00189 2.02843 A47 1.90220 0.00095 0.00000 0.00808 0.00706 1.90925 A48 2.35337 -0.00007 0.00000 -0.00111 -0.00084 2.35253 A49 2.02761 -0.00088 0.00000 -0.00686 -0.00661 2.02100 A50 1.88289 0.00053 0.00000 0.00333 0.00103 1.88392 A51 0.64645 -0.00061 0.00000 0.08198 0.08253 0.72899 D1 -1.10751 -0.00023 0.00000 0.06793 0.06742 -1.04009 D2 3.06338 -0.00046 0.00000 0.07559 0.07526 3.13865 D3 1.00640 -0.00105 0.00000 0.07584 0.07520 1.08160 D4 1.12729 0.00037 0.00000 0.07140 0.07115 1.19843 D5 -0.98500 0.00013 0.00000 0.07907 0.07899 -0.90601 D6 -3.04198 -0.00046 0.00000 0.07932 0.07892 -2.96306 D7 -3.04400 0.00054 0.00000 0.05900 0.05809 -2.98591 D8 1.12690 0.00030 0.00000 0.06666 0.06593 1.19282 D9 -0.93009 -0.00029 0.00000 0.06691 0.06586 -0.86422 D10 0.08213 -0.00039 0.00000 -0.07965 -0.07913 0.00300 D11 1.86177 -0.00003 0.00000 -0.04337 -0.04410 1.81767 D12 -1.80173 -0.00007 0.00000 -0.04953 -0.05078 -1.85251 D13 -1.72472 -0.00043 0.00000 -0.05731 -0.05620 -1.78092 D14 0.05491 -0.00007 0.00000 -0.02103 -0.02117 0.03374 D15 2.67460 -0.00011 0.00000 -0.02720 -0.02785 2.64675 D16 1.90955 -0.00038 0.00000 -0.02298 -0.02155 1.88800 D17 -2.59400 -0.00002 0.00000 0.01330 0.01348 -2.58051 D18 0.02569 -0.00006 0.00000 0.00713 0.00680 0.03249 D19 1.89317 0.00003 0.00000 0.06642 0.06574 1.95890 D20 -1.26611 0.00025 0.00000 0.13447 0.13435 -1.13176 D21 -0.03920 0.00016 0.00000 0.05458 0.05479 0.01558 D22 3.08471 0.00038 0.00000 0.12262 0.12340 -3.07508 D23 -2.71988 0.00004 0.00000 0.07804 0.07768 -2.64220 D24 0.40403 0.00026 0.00000 0.14609 0.14630 0.55032 D25 -1.76886 -0.00034 0.00000 -0.00433 -0.00449 -1.77335 D26 1.20163 -0.00026 0.00000 -0.00680 -0.00706 1.19457 D27 -0.02294 0.00016 0.00000 0.02571 0.02582 0.00288 D28 2.94755 0.00024 0.00000 0.02324 0.02325 2.97080 D29 2.71287 0.00032 0.00000 0.03221 0.03262 2.74549 D30 -0.59982 0.00040 0.00000 0.02974 0.03005 -0.56978 D31 -1.17827 0.00019 0.00000 -0.05755 -0.05660 -1.23487 D32 0.98558 -0.00004 0.00000 -0.07669 -0.07611 0.90947 D33 2.99501 0.00003 0.00000 -0.10808 -0.10747 2.88754 D34 0.53895 0.00025 0.00000 -0.06312 -0.06278 0.47617 D35 2.70280 0.00002 0.00000 -0.08226 -0.08228 2.62052 D36 -1.57096 0.00009 0.00000 -0.11364 -0.11365 -1.68460 D37 -2.98958 0.00029 0.00000 -0.06064 -0.06021 -3.04980 D38 -0.82574 0.00006 0.00000 -0.07978 -0.07971 -0.90545 D39 1.18369 0.00013 0.00000 -0.11117 -0.11108 1.07261 D40 0.96507 0.00049 0.00000 0.07666 0.07694 1.04201 D41 -1.26081 -0.00003 0.00000 0.06785 0.06752 -1.19329 D42 2.91826 0.00003 0.00000 0.06753 0.06699 2.98525 D43 3.07923 0.00073 0.00000 0.08503 0.08574 -3.11822 D44 0.85335 0.00020 0.00000 0.07623 0.07632 0.92967 D45 -1.25075 0.00027 0.00000 0.07590 0.07578 -1.17497 D46 -1.14157 0.00069 0.00000 0.08458 0.08504 -1.05653 D47 2.91574 0.00016 0.00000 0.07577 0.07562 2.99136 D48 0.81163 0.00023 0.00000 0.07545 0.07509 0.88671 D49 -1.19125 -0.00007 0.00000 -0.01926 -0.01878 -1.21003 D50 1.77833 0.00016 0.00000 -0.02109 -0.02056 1.75777 D51 -2.95031 -0.00023 0.00000 0.03035 0.03037 -2.91994 D52 0.01927 0.00000 0.00000 0.02852 0.02860 0.04786 D53 0.60658 0.00004 0.00000 -0.00236 -0.00267 0.60391 D54 -2.70702 0.00027 0.00000 -0.00419 -0.00445 -2.71147 D55 -3.05909 0.00042 0.00000 -0.06080 -0.06169 -3.12078 D56 -1.04422 0.00003 0.00000 -0.04852 -0.04996 -1.09417 D57 1.12363 -0.00003 0.00000 -0.04894 -0.05021 1.07342 D58 1.48689 0.00014 0.00000 -0.05152 -0.05167 1.43522 D59 -2.78142 -0.00026 0.00000 -0.03924 -0.03994 -2.82136 D60 -0.61358 -0.00032 0.00000 -0.03966 -0.04018 -0.65376 D61 -1.25614 0.00035 0.00000 -0.08642 -0.08643 -1.34257 D62 0.75873 -0.00005 0.00000 -0.07414 -0.07470 0.68403 D63 2.92657 -0.00011 0.00000 -0.07456 -0.07495 2.85163 D64 -0.00425 -0.00004 0.00000 -0.06640 -0.06674 -0.07099 D65 3.14159 -0.00008 0.00000 -0.10348 -0.10359 3.03801 D66 -1.96952 0.00017 0.00000 -0.06298 -0.06225 -2.03178 D67 1.17632 0.00013 0.00000 -0.10007 -0.09910 1.07722 D68 2.65110 0.00012 0.00000 -0.07221 -0.07290 2.57819 D69 -0.48625 0.00008 0.00000 -0.10929 -0.10975 -0.59600 D70 0.01222 0.00012 0.00000 0.00292 0.00324 0.01545 D71 -2.95834 -0.00003 0.00000 0.00484 0.00510 -2.95325 D72 2.98361 0.00010 0.00000 0.00041 0.00062 2.98424 D73 0.01305 -0.00004 0.00000 0.00233 0.00248 0.01553 D74 1.64202 0.00151 0.00000 0.03596 0.03478 1.67681 D75 -2.61250 0.00039 0.00000 0.02093 0.01977 -2.59273 D76 -0.55505 0.00068 0.00000 0.01535 0.01495 -0.54010 D77 0.05038 0.00013 0.00000 0.06591 0.06664 0.11702 D78 -2.11449 0.00022 0.00000 0.09691 0.09796 -2.01653 D79 2.14565 -0.00010 0.00000 0.10711 0.10800 2.25366 D80 -2.03464 0.00025 0.00000 0.08267 0.08248 -1.95216 D81 2.08367 0.00034 0.00000 0.11367 0.11380 2.19747 D82 0.06063 0.00002 0.00000 0.12386 0.12385 0.18448 D83 2.22163 -0.00011 0.00000 0.06682 0.06604 2.28767 D84 0.05676 -0.00002 0.00000 0.09782 0.09735 0.15412 D85 -1.96628 -0.00033 0.00000 0.10802 0.10740 -1.85888 D86 -1.41276 0.00007 0.00000 -0.00474 -0.00099 -1.41374 D87 0.03633 -0.00015 0.00000 -0.09573 -0.09634 -0.06000 D88 -3.09131 -0.00032 0.00000 -0.14948 -0.15061 3.04127 D89 2.05663 -0.00013 0.00000 -0.14682 -0.14390 1.91273 D90 -1.10358 0.00010 0.00000 -0.07514 -0.07159 -1.17518 D91 -0.02031 0.00012 0.00000 0.10032 0.10110 0.08079 D92 3.11793 0.00016 0.00000 0.12963 0.13015 -3.03511 Item Value Threshold Converged? Maximum Force 0.006630 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.256251 0.001800 NO RMS Displacement 0.054415 0.001200 NO Predicted change in Energy=-5.262820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293072 -0.690588 0.712854 2 6 0 0.637709 0.153634 2.513012 3 6 0 1.252418 1.803880 0.442980 4 6 0 0.033813 0.182160 -0.355344 5 1 0 0.173129 -1.654544 0.931549 6 1 0 0.782727 -0.006527 -1.128189 7 6 0 1.912703 0.074723 1.969950 8 1 0 2.599195 -0.737373 2.260178 9 6 0 2.233264 0.925998 0.885142 10 1 0 3.160952 0.777245 0.313015 11 1 0 1.356332 2.339176 -0.511212 12 1 0 0.308226 -0.603362 3.245563 13 6 0 0.331771 2.390400 1.416582 14 1 0 0.870748 3.264524 1.874338 15 1 0 -0.574627 2.789550 0.894910 16 6 0 -0.095612 1.443925 2.542783 17 1 0 -1.201754 1.242295 2.484571 18 1 0 0.048314 1.917110 3.547050 19 6 0 -1.738749 -0.491028 0.998994 20 6 0 -1.196336 0.938490 -0.683022 21 8 0 -2.256000 0.465684 0.101852 22 8 0 -2.522112 -0.927514 1.837703 23 8 0 -1.461047 1.854388 -1.428769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.195366 0.000000 3 C 2.946818 2.717759 0.000000 4 C 1.417600 2.931377 2.179976 0.000000 5 H 1.092877 2.446706 3.655716 2.246994 0.000000 6 H 2.239357 3.647606 2.442695 1.092595 2.707413 7 C 2.651685 1.388076 2.399499 2.991448 2.663600 8 H 3.280488 2.169157 3.402055 3.777257 2.914147 9 C 3.004231 2.406721 1.388612 2.632429 3.302349 10 H 3.774213 3.405237 2.171031 3.252665 3.901701 11 H 3.660374 3.799861 1.099010 2.534969 4.408098 12 H 2.604569 1.103735 3.813237 3.695792 2.545171 13 C 3.221513 2.509757 1.462702 2.846897 4.077008 14 H 4.283273 3.184313 2.080370 3.895242 5.056951 15 H 3.496252 3.322057 2.124589 2.954965 4.506712 16 C 2.818470 1.484418 2.521096 3.163533 3.502685 17 H 2.775017 2.137666 3.241362 3.273474 3.562844 18 H 3.866432 2.127549 3.331356 4.270707 4.428672 19 C 1.487173 2.890570 3.810884 2.330105 2.239106 20 C 2.327714 3.767540 2.830755 1.480769 3.347551 21 O 2.358681 3.779500 3.770429 2.352161 3.329329 22 O 2.507995 3.407256 4.863419 3.545926 2.934964 23 O 3.525283 4.778597 3.296800 2.486603 4.533678 6 7 8 9 10 6 H 0.000000 7 C 3.298775 0.000000 8 H 3.913402 1.102271 0.000000 9 C 2.650880 1.415711 2.188934 0.000000 10 H 2.889174 2.190227 2.530035 1.100028 0.000000 11 H 2.492390 3.404917 4.323247 2.171609 2.525002 12 H 4.439715 2.159012 2.497494 3.408269 4.317865 13 C 3.524837 2.857957 3.954216 2.458165 3.438662 14 H 4.441024 3.357028 4.376251 2.881608 3.724154 15 H 3.708556 3.835727 4.937234 3.370040 4.282817 16 C 4.043678 2.497235 3.478492 2.905114 4.002692 17 H 4.306943 3.365695 4.291462 3.802311 4.895420 18 H 5.108581 3.059016 3.899911 3.583582 4.631067 19 C 3.334290 3.820463 4.524271 4.218746 5.107461 20 C 2.237839 4.177377 5.086943 3.771134 4.472589 21 O 3.312076 4.584837 5.447810 4.580276 5.430012 22 O 4.535052 4.548578 5.142219 5.191963 6.126018 23 O 2.930508 5.108884 6.067216 4.456908 5.055386 11 12 13 14 15 11 H 0.000000 12 H 4.885735 0.000000 13 C 2.183744 3.508323 0.000000 14 H 2.604402 4.142128 1.124335 0.000000 15 H 2.430765 4.221001 1.119383 1.809416 0.000000 16 C 3.498071 2.201901 1.531927 2.166853 2.180745 17 H 4.089213 2.503118 2.193272 2.959233 2.305278 18 H 4.284686 2.551710 2.200737 2.299975 2.860603 19 C 4.457612 3.041348 3.572682 4.656165 3.482557 20 C 2.916771 4.480490 2.975145 4.027823 2.510540 21 O 4.115186 4.195359 3.482758 4.555410 2.975955 22 O 5.588470 3.177729 4.396652 5.393146 4.300945 23 O 3.002424 5.569582 3.405515 4.282087 2.657020 16 17 18 19 20 16 C 0.000000 17 H 1.125874 0.000000 18 H 1.119450 1.773952 0.000000 19 C 2.971065 2.345147 3.935138 0.000000 20 C 3.445704 3.182133 4.516675 2.273084 0.000000 21 O 3.403289 2.718806 4.391570 1.409862 1.400879 22 O 3.465366 2.621041 4.197719 1.227848 3.404954 23 O 4.219730 3.969398 5.200085 3.387053 1.210405 21 22 23 21 O 0.000000 22 O 2.241651 0.000000 23 O 2.214329 4.419806 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334475 0.726491 -1.083146 2 6 0 -1.334487 1.402840 0.172540 3 6 0 -1.430837 -1.312358 0.104501 4 6 0 0.272058 -0.689555 -1.105688 5 1 0 0.005896 1.405035 -1.874344 6 1 0 -0.089201 -1.299988 -1.936728 7 6 0 -2.280031 0.802218 -0.647188 8 1 0 -2.863569 1.400361 -1.366013 9 6 0 -2.326598 -0.611999 -0.692588 10 1 0 -2.932292 -1.127256 -1.452658 11 1 0 -1.270476 -2.390950 -0.032417 12 1 0 -1.166695 2.491720 0.106071 13 6 0 -1.060526 -0.763970 1.408969 14 1 0 -1.881235 -1.056960 2.119409 15 1 0 -0.115261 -1.241699 1.771278 16 6 0 -0.914532 0.760599 1.443233 17 1 0 0.151325 1.045753 1.667354 18 1 0 -1.504218 1.205915 2.284146 19 6 0 1.508418 1.087980 -0.244773 20 6 0 1.374774 -1.181169 -0.248361 21 8 0 2.135972 -0.093759 0.199499 22 8 0 1.991408 2.142826 0.157261 23 8 0 1.723800 -2.268867 0.151854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256220 0.8761644 0.6724027 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3783680850 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.016430 0.001640 0.000821 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.472874429816E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.001465716 0.002263715 -0.012394531 2 6 0.004486680 -0.002047098 0.004975512 3 6 0.013256921 -0.009471116 -0.009690772 4 6 0.000110682 -0.014812551 0.008038438 5 1 0.001459548 0.001686206 0.000504987 6 1 0.001747069 0.001195536 0.001513886 7 6 0.005222323 0.007436380 -0.011471334 8 1 -0.000933614 0.001993202 -0.001295973 9 6 -0.000738068 -0.012211059 0.009814512 10 1 -0.000728652 -0.000733587 0.001201162 11 1 0.001830484 0.001838331 -0.002302571 12 1 -0.001278350 -0.000218500 -0.001460107 13 6 -0.015349631 0.005495182 0.019699246 14 1 -0.000982079 0.003274151 0.001332827 15 1 -0.003301985 0.001845699 -0.000116278 16 6 -0.003920936 0.000357280 -0.008334962 17 1 -0.000474219 0.001854042 -0.001005977 18 1 0.004261895 0.003234417 0.000987073 19 6 -0.008430032 -0.002266648 0.013676312 20 6 0.005650479 -0.009202426 0.008048283 21 8 -0.007235397 -0.003757030 0.008764091 22 8 0.008911622 0.003969479 -0.012731249 23 8 -0.005030457 0.018276396 -0.017752574 ------------------------------------------------------------------- Cartesian Forces: Max 0.019699246 RMS 0.007293984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025867267 RMS 0.003623710 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09497 -0.00546 0.00310 0.00760 0.01254 Eigenvalues --- 0.01480 0.01896 0.02131 0.02404 0.02594 Eigenvalues --- 0.02786 0.03211 0.03260 0.03493 0.03895 Eigenvalues --- 0.04629 0.04805 0.05326 0.05383 0.06064 Eigenvalues --- 0.06826 0.06983 0.07235 0.07397 0.07864 Eigenvalues --- 0.08191 0.08628 0.10240 0.10620 0.11224 Eigenvalues --- 0.11352 0.12099 0.13422 0.15526 0.15700 Eigenvalues --- 0.16057 0.16292 0.20545 0.21808 0.25001 Eigenvalues --- 0.27401 0.30481 0.31675 0.33111 0.33603 Eigenvalues --- 0.34236 0.34307 0.34322 0.34452 0.34555 Eigenvalues --- 0.35182 0.35739 0.35828 0.36050 0.39016 Eigenvalues --- 0.40211 0.42555 0.51908 0.54622 0.69789 Eigenvalues --- 0.85288 0.93719 1.070221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D36 D17 D30 1 0.50937 0.50261 -0.17925 -0.15488 0.15104 D15 R2 D24 D34 D23 1 0.15103 -0.14349 -0.13990 -0.13816 -0.13613 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16762 0.50261 0.00512 -0.09497 2 R2 -0.01107 -0.14349 0.00036 -0.00546 3 R3 0.00879 -0.00338 0.00090 0.00310 4 R4 -0.00726 0.04112 0.00376 0.00760 5 R5 0.05145 -0.09245 0.00012 0.01254 6 R6 0.00647 -0.00480 -0.00019 0.01480 7 R7 -0.00239 -0.00668 -0.00055 0.01896 8 R8 -0.14994 0.50937 -0.00088 0.02131 9 R9 0.03523 -0.10444 -0.00064 0.02404 10 R10 0.00719 -0.00028 -0.00001 0.02594 11 R11 0.02905 0.01310 -0.00031 0.02786 12 R12 0.00884 -0.00629 -0.00023 0.03211 13 R13 0.00215 0.03692 0.00105 0.03260 14 R14 0.00067 -0.00231 -0.00059 0.03493 15 R15 -0.02553 0.08960 -0.00005 0.03895 16 R16 0.00101 0.00315 0.00033 0.04629 17 R17 0.00362 0.00163 0.00053 0.04805 18 R18 0.01033 0.01050 -0.00072 0.05326 19 R19 -0.01516 -0.00412 -0.00022 0.05383 20 R20 0.34782 0.06241 0.00021 0.06064 21 R21 0.00338 0.00773 -0.00002 0.06826 22 R22 0.00471 -0.00384 0.00013 0.06983 23 R23 -0.00980 -0.00017 0.00081 0.07235 24 R24 -0.01279 -0.05208 0.00063 0.07397 25 R25 -0.01089 0.02538 -0.00065 0.07864 26 R26 -0.00199 0.02352 -0.00057 0.08191 27 A1 -0.04165 0.00642 -0.00096 0.08628 28 A2 0.06241 -0.07734 0.00056 0.10240 29 A3 0.04855 -0.04964 0.00026 0.10620 30 A4 -0.01223 0.04169 -0.00047 0.11224 31 A5 0.01680 0.01951 -0.00045 0.11352 32 A6 -0.04353 0.00293 0.00085 0.12099 33 A7 0.03158 -0.08048 0.00007 0.13422 34 A8 -0.00445 -0.01512 0.00002 0.15526 35 A9 0.00387 -0.04527 -0.00008 0.15700 36 A10 0.02580 0.00036 0.00044 0.16057 37 A11 -0.07440 0.04189 -0.00016 0.16292 38 A12 0.03548 0.01271 0.00050 0.20545 39 A13 0.00251 -0.06649 0.00182 0.21808 40 A14 0.06963 -0.03005 -0.00031 0.25001 41 A15 0.01874 -0.03931 0.00072 0.27401 42 A16 -0.00788 0.03244 0.00959 0.30481 43 A17 -0.02108 0.03466 0.00743 0.31675 44 A18 -0.00461 -0.01588 0.00216 0.33111 45 A19 0.08119 -0.02626 0.00202 0.33603 46 A20 -0.02135 0.04035 0.00009 0.34236 47 A21 -0.01373 0.01610 -0.00002 0.34307 48 A22 0.00884 -0.07738 -0.00184 0.34322 49 A23 0.01816 -0.06607 -0.00112 0.34452 50 A24 -0.02253 0.03502 0.00182 0.34555 51 A25 -0.02464 0.01048 -0.00386 0.35182 52 A26 0.01708 0.01650 0.00613 0.35739 53 A27 0.01296 -0.02366 0.00073 0.35828 54 A28 -0.00255 0.01910 -0.00910 0.36050 55 A29 -0.00608 0.01928 -0.00007 0.39016 56 A30 0.01042 -0.03970 -0.00052 0.40211 57 A31 0.01234 -0.00443 -0.02714 0.42555 58 A32 0.01966 -0.01346 0.00506 0.51908 59 A33 -0.06023 0.02083 -0.00345 0.54622 60 A34 -0.01523 -0.00783 0.00567 0.69789 61 A35 0.02097 -0.02734 0.00174 0.85288 62 A36 0.02400 0.02884 0.03124 0.93719 63 A37 -0.04152 0.00364 -0.00893 1.07022 64 A38 0.07756 0.01091 0.000001000.00000 65 A39 0.06941 0.00457 0.000001000.00000 66 A40 0.05406 -0.01813 0.000001000.00000 67 A41 0.06355 -0.00197 0.000001000.00000 68 A42 0.07668 0.03647 0.000001000.00000 69 A43 -0.37303 -0.03573 0.000001000.00000 70 A44 -0.01245 -0.00321 0.000001000.00000 71 A45 0.02644 0.00821 0.000001000.00000 72 A46 -0.01316 -0.00485 0.000001000.00000 73 A47 0.00320 -0.00694 0.000001000.00000 74 A48 0.00467 -0.00010 0.000001000.00000 75 A49 -0.00765 0.00675 0.000001000.00000 76 A50 0.00745 -0.02827 0.000001000.00000 77 A51 -0.01598 0.02222 0.000001000.00000 78 D1 0.03503 -0.00687 0.000001000.00000 79 D2 0.00271 0.01176 0.000001000.00000 80 D3 -0.03412 0.01361 0.000001000.00000 81 D4 0.03578 0.01030 0.000001000.00000 82 D5 0.00346 0.02894 0.000001000.00000 83 D6 -0.03336 0.03078 0.000001000.00000 84 D7 0.01135 -0.01063 0.000001000.00000 85 D8 -0.02097 0.00801 0.000001000.00000 86 D9 -0.05779 0.00985 0.000001000.00000 87 D10 -0.01276 -0.00562 0.000001000.00000 88 D11 0.05495 -0.10984 0.000001000.00000 89 D12 -0.06075 0.07290 0.000001000.00000 90 D13 -0.05573 0.07251 0.000001000.00000 91 D14 0.01198 -0.03171 0.000001000.00000 92 D15 -0.10372 0.15103 0.000001000.00000 93 D16 0.03140 -0.05066 0.000001000.00000 94 D17 0.09911 -0.15488 0.000001000.00000 95 D18 -0.01659 0.02786 0.000001000.00000 96 D19 -0.01179 -0.01593 0.000001000.00000 97 D20 -0.03263 -0.01969 0.000001000.00000 98 D21 0.00871 -0.00964 0.000001000.00000 99 D22 -0.01214 -0.01340 0.000001000.00000 100 D23 0.07908 -0.13613 0.000001000.00000 101 D24 0.05823 -0.13990 0.000001000.00000 102 D25 -0.03373 0.03602 0.000001000.00000 103 D26 0.00280 0.05524 0.000001000.00000 104 D27 -0.01593 -0.02910 0.000001000.00000 105 D28 0.02061 -0.00988 0.000001000.00000 106 D29 -0.04548 0.13182 0.000001000.00000 107 D30 -0.00894 0.15104 0.000001000.00000 108 D31 -0.02445 -0.02421 0.000001000.00000 109 D32 0.15995 -0.01599 0.000001000.00000 110 D33 -0.21560 -0.06530 0.000001000.00000 111 D34 -0.00157 -0.13816 0.000001000.00000 112 D35 0.18283 -0.12994 0.000001000.00000 113 D36 -0.19273 -0.17925 0.000001000.00000 114 D37 -0.03092 0.01384 0.000001000.00000 115 D38 0.15348 0.02205 0.000001000.00000 116 D39 -0.22208 -0.02726 0.000001000.00000 117 D40 -0.00250 0.01664 0.000001000.00000 118 D41 -0.00431 0.01219 0.000001000.00000 119 D42 0.01502 -0.00134 0.000001000.00000 120 D43 -0.00255 0.03685 0.000001000.00000 121 D44 -0.00436 0.03240 0.000001000.00000 122 D45 0.01497 0.01887 0.000001000.00000 123 D46 0.01560 0.00371 0.000001000.00000 124 D47 0.01379 -0.00073 0.000001000.00000 125 D48 0.03312 -0.01426 0.000001000.00000 126 D49 0.07229 -0.04514 0.000001000.00000 127 D50 0.08490 -0.05773 0.000001000.00000 128 D51 -0.01012 0.02709 0.000001000.00000 129 D52 0.00249 0.01450 0.000001000.00000 130 D53 0.09167 -0.12321 0.000001000.00000 131 D54 0.10427 -0.13580 0.000001000.00000 132 D55 -0.08481 0.00824 0.000001000.00000 133 D56 -0.08604 -0.01021 0.000001000.00000 134 D57 -0.08359 0.03310 0.000001000.00000 135 D58 -0.09291 0.10013 0.000001000.00000 136 D59 -0.09415 0.08168 0.000001000.00000 137 D60 -0.09170 0.12499 0.000001000.00000 138 D61 0.00443 -0.05267 0.000001000.00000 139 D62 0.00319 -0.07112 0.000001000.00000 140 D63 0.00564 -0.02780 0.000001000.00000 141 D64 0.01928 -0.03763 0.000001000.00000 142 D65 0.02822 -0.04937 0.000001000.00000 143 D66 -0.07210 0.01221 0.000001000.00000 144 D67 -0.06316 0.00046 0.000001000.00000 145 D68 -0.08826 0.13497 0.000001000.00000 146 D69 -0.07932 0.12322 0.000001000.00000 147 D70 -0.01431 -0.01871 0.000001000.00000 148 D71 -0.02513 -0.01231 0.000001000.00000 149 D72 0.01817 0.00391 0.000001000.00000 150 D73 0.00734 0.01031 0.000001000.00000 151 D74 -0.04156 0.03892 0.000001000.00000 152 D75 -0.02509 0.02231 0.000001000.00000 153 D76 0.00429 0.00090 0.000001000.00000 154 D77 0.03870 0.00329 0.000001000.00000 155 D78 -0.15119 -0.00880 0.000001000.00000 156 D79 0.22220 0.01457 0.000001000.00000 157 D80 0.04611 0.01506 0.000001000.00000 158 D81 -0.14378 0.00297 0.000001000.00000 159 D82 0.22960 0.02634 0.000001000.00000 160 D83 0.03906 0.02406 0.000001000.00000 161 D84 -0.15084 0.01197 0.000001000.00000 162 D85 0.22255 0.03534 0.000001000.00000 163 D86 0.09797 -0.08163 0.000001000.00000 164 D87 0.00296 -0.01277 0.000001000.00000 165 D88 0.02078 -0.00936 0.000001000.00000 166 D89 0.02571 -0.00047 0.000001000.00000 167 D90 0.00362 -0.00451 0.000001000.00000 168 D91 -0.01288 0.02932 0.000001000.00000 169 D92 -0.02014 0.03867 0.000001000.00000 RFO step: Lambda0=2.756066271D-04 Lambda=-5.69943427D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.03178651 RMS(Int)= 0.00443516 Iteration 2 RMS(Cart)= 0.00451950 RMS(Int)= 0.00029171 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00029162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14864 0.00167 0.00000 -0.06706 -0.06663 4.08201 R2 2.67888 -0.00914 0.00000 -0.00569 -0.00576 2.67312 R3 2.06524 -0.00076 0.00000 -0.00027 -0.00027 2.06497 R4 2.81035 0.00270 0.00000 -0.00026 -0.00049 2.80986 R5 2.62308 0.00223 0.00000 0.01211 0.01201 2.63509 R6 2.08576 -0.00044 0.00000 -0.00017 -0.00017 2.08559 R7 2.80514 0.00535 0.00000 0.01463 0.01530 2.82044 R8 4.11956 0.00303 0.00000 -0.02770 -0.02802 4.09154 R9 2.62410 0.00302 0.00000 0.01004 0.01005 2.63415 R10 2.07683 0.00307 0.00000 0.00440 0.00440 2.08123 R11 2.76411 0.02187 0.00000 0.04722 0.04719 2.81129 R12 2.06471 -0.00008 0.00000 -0.00007 -0.00007 2.06463 R13 2.79825 0.00809 0.00000 0.00982 0.00983 2.80808 R14 2.08299 -0.00239 0.00000 -0.00413 -0.00413 2.07886 R15 2.67531 -0.01470 0.00000 -0.03408 -0.03416 2.64115 R16 2.07875 -0.00114 0.00000 -0.00241 -0.00241 2.07634 R17 2.12469 0.00262 0.00000 0.00705 0.00705 2.13174 R18 2.11533 0.00301 0.00000 0.00446 0.00466 2.11999 R19 2.89492 -0.00815 0.00000 -0.00808 -0.00774 2.88719 R20 8.12761 -0.00164 0.00000 0.26386 0.26373 8.39134 R21 2.12759 0.00019 0.00000 -0.00076 -0.00076 2.12683 R22 2.11545 0.00280 0.00000 0.00258 0.00258 2.11803 R23 2.66425 -0.00081 0.00000 -0.00103 -0.00116 2.66309 R24 2.32030 -0.01379 0.00000 -0.01006 -0.01026 2.31004 R25 2.64728 0.00994 0.00000 0.01519 0.01500 2.66228 R26 2.28733 0.02587 0.00000 0.01940 0.01940 2.30674 A1 1.85810 -0.00008 0.00000 -0.00046 -0.00071 1.85738 A2 1.56504 0.00013 0.00000 0.03604 0.03632 1.60136 A3 1.77499 -0.00115 0.00000 -0.01696 -0.01672 1.75826 A4 2.20862 -0.00176 0.00000 -0.01175 -0.01183 2.19679 A5 1.86140 0.00275 0.00000 0.00269 0.00252 1.86392 A6 2.08809 -0.00057 0.00000 -0.00328 -0.00341 2.08468 A7 1.61758 -0.00099 0.00000 0.00818 0.00786 1.62545 A8 1.72533 -0.00066 0.00000 0.00727 0.00719 1.73252 A9 1.71252 0.00087 0.00000 0.00558 0.00605 1.71857 A10 2.08848 0.00009 0.00000 -0.00334 -0.00336 2.08512 A11 2.10718 0.00089 0.00000 -0.00019 -0.00051 2.10667 A12 2.02125 -0.00066 0.00000 -0.00456 -0.00448 2.01677 A13 1.61196 -0.00108 0.00000 0.00088 0.00087 1.61283 A14 1.66819 0.00096 0.00000 0.00011 -0.00010 1.66809 A15 1.76217 -0.00014 0.00000 0.01531 0.01578 1.77796 A16 2.11484 -0.00028 0.00000 0.00046 0.00049 2.11533 A17 2.07847 0.00058 0.00000 -0.00926 -0.00971 2.06876 A18 2.02875 -0.00020 0.00000 0.00284 0.00303 2.03178 A19 1.88698 0.00054 0.00000 0.00411 0.00385 1.89084 A20 2.19536 -0.00119 0.00000 -0.00264 -0.00248 2.19287 A21 1.86465 0.00121 0.00000 0.00396 0.00384 1.86848 A22 1.57514 -0.00083 0.00000 -0.01718 -0.01724 1.55790 A23 1.73702 -0.00023 0.00000 -0.00115 -0.00088 1.73614 A24 2.09568 0.00028 0.00000 0.00723 0.00708 2.10276 A25 2.10706 -0.00018 0.00000 -0.00245 -0.00230 2.10477 A26 2.06416 0.00222 0.00000 0.00462 0.00435 2.06851 A27 2.09873 -0.00208 0.00000 -0.00195 -0.00186 2.09686 A28 2.05353 0.00050 0.00000 -0.00286 -0.00312 2.05041 A29 2.11247 0.00087 0.00000 -0.00021 -0.00029 2.11218 A30 2.10387 -0.00134 0.00000 -0.00123 -0.00126 2.10261 A31 1.85565 0.00282 0.00000 -0.00093 -0.00135 1.85431 A32 1.92031 0.00257 0.00000 0.01305 0.01379 1.93410 A33 2.00114 -0.00596 0.00000 -0.01784 -0.01869 1.98246 A34 1.87620 -0.00184 0.00000 -0.00427 -0.00453 1.87166 A35 1.89101 0.00057 0.00000 0.00233 0.00281 1.89382 A36 1.91454 0.00199 0.00000 0.00774 0.00801 1.92255 A37 1.52710 -0.00291 0.00000 -0.06847 -0.06791 1.45919 A38 1.96543 0.00242 0.00000 -0.00028 -0.00088 1.96455 A39 1.90567 0.00051 0.00000 0.00429 0.00432 1.90999 A40 1.89852 -0.00002 0.00000 0.00100 0.00132 1.89984 A41 1.92488 -0.00120 0.00000 -0.00296 -0.00258 1.92230 A42 1.94173 -0.00334 0.00000 -0.00819 -0.00821 1.93352 A43 1.82182 0.00161 0.00000 0.00686 0.00675 1.82857 A44 1.90209 0.00111 0.00000 0.00165 0.00150 1.90359 A45 2.35170 0.00002 0.00000 -0.00009 -0.00010 2.35159 A46 2.02843 -0.00107 0.00000 -0.00044 -0.00060 2.02783 A47 1.90925 -0.00325 0.00000 -0.00779 -0.00792 1.90133 A48 2.35253 0.00035 0.00000 0.00159 0.00165 2.35418 A49 2.02100 0.00291 0.00000 0.00629 0.00636 2.02736 A50 1.88392 -0.00177 0.00000 0.00249 0.00210 1.88602 A51 0.72899 0.00245 0.00000 -0.02549 -0.02563 0.70336 D1 -1.04009 0.00100 0.00000 -0.01677 -0.01706 -1.05715 D2 3.13865 0.00121 0.00000 -0.01612 -0.01641 3.12224 D3 1.08160 0.00184 0.00000 -0.01456 -0.01509 1.06651 D4 1.19843 -0.00085 0.00000 -0.01601 -0.01591 1.18252 D5 -0.90601 -0.00064 0.00000 -0.01537 -0.01526 -0.92127 D6 -2.96306 -0.00001 0.00000 -0.01380 -0.01394 -2.97700 D7 -2.98591 -0.00154 0.00000 -0.01280 -0.01298 -2.99890 D8 1.19282 -0.00133 0.00000 -0.01215 -0.01234 1.18049 D9 -0.86422 -0.00070 0.00000 -0.01059 -0.01101 -0.87524 D10 0.00300 0.00045 0.00000 0.02747 0.02763 0.03063 D11 1.81767 -0.00082 0.00000 0.00653 0.00654 1.82421 D12 -1.85251 -0.00003 0.00000 0.02538 0.02537 -1.82715 D13 -1.78092 0.00116 0.00000 -0.01457 -0.01438 -1.79530 D14 0.03374 -0.00012 0.00000 -0.03552 -0.03547 -0.00172 D15 2.64675 0.00067 0.00000 -0.01666 -0.01664 2.63011 D16 1.88800 0.00026 0.00000 0.00937 0.00963 1.89764 D17 -2.58051 -0.00102 0.00000 -0.01157 -0.01146 -2.59197 D18 0.03249 -0.00023 0.00000 0.00728 0.00737 0.03986 D19 1.95890 0.00035 0.00000 -0.03676 -0.03714 1.92177 D20 -1.13176 -0.00111 0.00000 -0.06626 -0.06670 -1.19846 D21 0.01558 -0.00004 0.00000 -0.03035 -0.03051 -0.01493 D22 -3.07508 -0.00150 0.00000 -0.05986 -0.06008 -3.13516 D23 -2.64220 -0.00033 0.00000 -0.00515 -0.00513 -2.64734 D24 0.55032 -0.00179 0.00000 -0.03465 -0.03470 0.51562 D25 -1.77335 0.00059 0.00000 -0.01387 -0.01377 -1.78712 D26 1.19457 0.00016 0.00000 -0.01267 -0.01268 1.18189 D27 0.00288 -0.00075 0.00000 -0.00114 -0.00134 0.00153 D28 2.97080 -0.00117 0.00000 0.00006 -0.00025 2.97054 D29 2.74549 0.00003 0.00000 -0.02543 -0.02564 2.71985 D30 -0.56978 -0.00039 0.00000 -0.02423 -0.02455 -0.59433 D31 -1.23487 -0.00120 0.00000 -0.04285 -0.04301 -1.27788 D32 0.90947 -0.00071 0.00000 -0.04374 -0.04380 0.86567 D33 2.88754 0.00144 0.00000 -0.03289 -0.03285 2.85469 D34 0.47617 -0.00164 0.00000 -0.02973 -0.03004 0.44614 D35 2.62052 -0.00115 0.00000 -0.03062 -0.03082 2.58969 D36 -1.68460 0.00101 0.00000 -0.01977 -0.01987 -1.70447 D37 -3.04980 -0.00074 0.00000 -0.05292 -0.05323 -3.10303 D38 -0.90545 -0.00025 0.00000 -0.05381 -0.05402 -0.95947 D39 1.07261 0.00191 0.00000 -0.04295 -0.04307 1.02955 D40 1.04201 -0.00124 0.00000 -0.02366 -0.02351 1.01850 D41 -1.19329 0.00025 0.00000 -0.01468 -0.01466 -1.20795 D42 2.98525 0.00016 0.00000 -0.01853 -0.01848 2.96677 D43 -3.11822 -0.00156 0.00000 -0.02306 -0.02291 -3.14112 D44 0.92967 -0.00007 0.00000 -0.01407 -0.01405 0.91562 D45 -1.17497 -0.00017 0.00000 -0.01793 -0.01787 -1.19284 D46 -1.05653 -0.00155 0.00000 -0.01679 -0.01630 -1.07283 D47 2.99136 -0.00005 0.00000 -0.00781 -0.00745 2.98391 D48 0.88671 -0.00015 0.00000 -0.01166 -0.01127 0.87544 D49 -1.21003 0.00019 0.00000 -0.00231 -0.00254 -1.21258 D50 1.75777 0.00024 0.00000 -0.03028 -0.03055 1.72722 D51 -2.91994 -0.00024 0.00000 -0.00305 -0.00302 -2.92297 D52 0.04786 -0.00019 0.00000 -0.03101 -0.03103 0.01683 D53 0.60391 -0.00050 0.00000 0.01427 0.01442 0.61833 D54 -2.71147 -0.00045 0.00000 -0.01369 -0.01359 -2.72506 D55 -3.12078 -0.00117 0.00000 -0.06311 -0.06316 3.09925 D56 -1.09417 -0.00049 0.00000 -0.06207 -0.06226 -1.15644 D57 1.07342 -0.00027 0.00000 -0.05470 -0.05475 1.01867 D58 1.43522 0.00003 0.00000 -0.07062 -0.07065 1.36458 D59 -2.82136 0.00071 0.00000 -0.06957 -0.06975 -2.89111 D60 -0.65376 0.00092 0.00000 -0.06221 -0.06224 -0.71600 D61 -1.34257 -0.00019 0.00000 -0.05379 -0.05365 -1.39622 D62 0.68403 0.00048 0.00000 -0.05274 -0.05276 0.63128 D63 2.85163 0.00070 0.00000 -0.04538 -0.04525 2.80638 D64 -0.07099 0.00068 0.00000 0.01881 0.01862 -0.05237 D65 3.03801 0.00102 0.00000 0.02253 0.02241 3.06042 D66 -2.03178 -0.00019 0.00000 0.01358 0.01359 -2.01818 D67 1.07722 0.00015 0.00000 0.01730 0.01738 1.09460 D68 2.57819 0.00086 0.00000 0.03286 0.03287 2.61106 D69 -0.59600 0.00120 0.00000 0.03658 0.03666 -0.55934 D70 0.01545 0.00031 0.00000 0.02849 0.02840 0.04386 D71 -2.95325 0.00003 0.00000 0.05620 0.05615 -2.89710 D72 2.98424 0.00008 0.00000 0.02963 0.02944 3.01368 D73 0.01553 -0.00020 0.00000 0.05734 0.05719 0.07272 D74 1.67681 -0.00490 0.00000 -0.01945 -0.01820 1.65860 D75 -2.59273 -0.00124 0.00000 -0.01610 -0.01513 -2.60785 D76 -0.54010 -0.00053 0.00000 -0.01155 -0.01001 -0.55011 D77 0.11702 0.00006 0.00000 0.06455 0.06406 0.18107 D78 -2.01653 -0.00143 0.00000 0.06136 0.06097 -1.95556 D79 2.25366 -0.00069 0.00000 0.05960 0.05911 2.31277 D80 -1.95216 -0.00017 0.00000 0.07528 0.07538 -1.87678 D81 2.19747 -0.00166 0.00000 0.07209 0.07229 2.26976 D82 0.18448 -0.00092 0.00000 0.07033 0.07043 0.25491 D83 2.28767 0.00060 0.00000 0.07477 0.07472 2.36239 D84 0.15412 -0.00088 0.00000 0.07158 0.07163 0.22575 D85 -1.85888 -0.00015 0.00000 0.06981 0.06977 -1.78911 D86 -1.41374 -0.00015 0.00000 0.03292 0.03288 -1.38086 D87 -0.06000 0.00046 0.00000 0.04198 0.04206 -0.01794 D88 3.04127 0.00163 0.00000 0.06533 0.06547 3.10674 D89 1.91273 0.00096 0.00000 0.04973 0.04945 1.96218 D90 -1.17518 -0.00063 0.00000 0.01858 0.01827 -1.15691 D91 0.08079 -0.00085 0.00000 -0.03802 -0.03788 0.04291 D92 -3.03511 -0.00110 0.00000 -0.04091 -0.04084 -3.07594 Item Value Threshold Converged? Maximum Force 0.025867 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.180920 0.001800 NO RMS Displacement 0.032986 0.001200 NO Predicted change in Energy=-2.788217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275800 -0.694922 0.719879 2 6 0 0.620079 0.157327 2.491076 3 6 0 1.254846 1.792772 0.429292 4 6 0 0.032954 0.182266 -0.346033 5 1 0 0.193246 -1.663760 0.908085 6 1 0 0.783381 0.004414 -1.119923 7 6 0 1.909649 0.087842 1.965133 8 1 0 2.601571 -0.706465 2.282164 9 6 0 2.234020 0.910342 0.882701 10 1 0 3.146560 0.728302 0.298420 11 1 0 1.361822 2.318484 -0.532546 12 1 0 0.295154 -0.592427 3.232915 13 6 0 0.343208 2.415865 1.426207 14 1 0 0.929528 3.247235 1.913638 15 1 0 -0.540725 2.885288 0.919403 16 6 0 -0.125015 1.450353 2.513786 17 1 0 -1.227088 1.249452 2.405345 18 1 0 -0.017394 1.912596 3.529156 19 6 0 -1.719662 -0.510567 1.023519 20 6 0 -1.205184 0.942685 -0.657301 21 8 0 -2.248818 0.473276 0.164433 22 8 0 -2.497348 -0.994832 1.832841 23 8 0 -1.486990 1.856718 -1.415699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160108 0.000000 3 C 2.935292 2.707132 0.000000 4 C 1.414552 2.897331 2.165151 0.000000 5 H 1.092736 2.450388 3.647444 2.237480 0.000000 6 H 2.235130 3.617922 2.412585 1.092555 2.691446 7 C 2.634305 1.394430 2.386285 2.978656 2.670487 8 H 3.274162 2.171656 3.390131 3.780881 2.933349 9 C 2.983719 2.399730 1.393931 2.623847 3.285027 10 H 3.730381 3.393650 2.174582 3.226146 3.849119 11 H 3.651163 3.789864 1.101340 2.522718 4.393092 12 H 2.579117 1.103645 3.804009 3.671208 2.561830 13 C 3.249472 2.512290 1.487672 2.868111 4.115128 14 H 4.291675 3.158596 2.103468 3.912032 5.066667 15 H 3.595539 3.355503 2.158211 3.039205 4.607893 16 C 2.800544 1.492515 2.523169 3.132342 3.518134 17 H 2.743417 2.147584 3.218692 3.208844 3.570146 18 H 3.841608 2.136575 3.352925 4.244251 4.438997 19 C 1.486916 2.841513 3.808696 2.329667 2.236603 20 C 2.332838 3.722990 2.820475 1.485971 3.346579 21 O 2.359238 3.707245 3.753249 2.356214 3.329206 22 O 2.502779 3.388081 4.880536 3.540548 2.922658 23 O 3.540980 4.752953 3.305411 2.501640 4.540587 6 7 8 9 10 6 H 0.000000 7 C 3.285271 0.000000 8 H 3.922417 1.100086 0.000000 9 C 2.633545 1.397634 2.169713 0.000000 10 H 2.849618 2.172112 2.508149 1.098751 0.000000 11 H 2.456527 3.393269 4.313918 2.178650 2.530706 12 H 4.420609 2.162552 2.497297 3.397208 4.299547 13 C 3.534349 2.857248 3.947381 2.477331 3.461006 14 H 4.442942 3.308331 4.308513 2.868031 3.724136 15 H 3.769820 3.863106 4.963047 3.406020 4.316745 16 C 4.014942 2.509445 3.484220 2.918406 4.016517 17 H 4.244952 3.373758 4.301096 3.796408 4.882575 18 H 5.088843 3.080485 3.908126 3.616227 4.674486 19 C 3.335381 3.796923 4.505066 4.203618 5.073527 20 C 2.246945 4.160541 5.084441 3.768392 4.460610 21 O 3.326204 4.547958 5.422440 4.561005 5.403064 22 O 4.525537 4.539967 5.126795 5.188284 6.097322 23 O 2.945012 5.108434 6.079509 4.474839 5.067673 11 12 13 14 15 11 H 0.000000 12 H 4.877487 0.000000 13 C 2.209926 3.509462 0.000000 14 H 2.652032 4.109249 1.128067 0.000000 15 H 2.459494 4.259758 1.121850 1.811395 0.000000 16 C 3.499210 2.206047 1.527833 2.168184 2.184928 17 H 4.059125 2.528758 2.187479 2.980588 2.314104 18 H 4.308643 2.541768 2.192192 2.299526 2.833869 19 C 4.463228 2.991257 3.602998 4.683118 3.596187 20 C 2.915118 4.443126 2.984759 4.059270 2.588670 21 O 4.114279 4.125906 3.476252 4.566886 3.050469 22 O 5.609484 3.149636 4.457237 5.453910 4.440503 23 O 3.018098 5.548330 3.426179 4.342532 2.721411 16 17 18 19 20 16 C 0.000000 17 H 1.125472 0.000000 18 H 1.120815 1.779345 0.000000 19 C 2.934110 2.291231 3.879130 0.000000 20 C 3.388257 3.078049 4.458474 2.280741 0.000000 21 O 3.314314 2.582260 4.286286 1.409249 1.408816 22 O 3.474274 2.641615 4.181003 1.222420 3.409466 23 O 4.178632 3.877719 5.158917 3.407045 1.220672 21 22 23 21 O 0.000000 22 O 2.236223 0.000000 23 O 2.234079 4.439051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334697 0.741063 -1.072704 2 6 0 -1.273107 1.409478 0.205676 3 6 0 -1.458378 -1.287445 0.061305 4 6 0 0.250417 -0.670299 -1.116417 5 1 0 0.031251 1.425516 -1.868642 6 1 0 -0.131420 -1.259672 -1.953385 7 6 0 -2.256778 0.857474 -0.614151 8 1 0 -2.843902 1.495254 -1.291434 9 6 0 -2.338762 -0.534200 -0.713672 10 1 0 -2.934457 -1.001730 -1.509798 11 1 0 -1.324590 -2.366581 -0.113380 12 1 0 -1.086087 2.496663 0.172724 13 6 0 -1.094948 -0.785965 1.413934 14 1 0 -1.966802 -1.031578 2.086303 15 1 0 -0.201356 -1.332890 1.815074 16 6 0 -0.854688 0.722072 1.462655 17 1 0 0.232334 0.935047 1.661931 18 1 0 -1.399367 1.183850 2.326549 19 6 0 1.514561 1.075165 -0.231743 20 6 0 1.342508 -1.198920 -0.258508 21 8 0 2.104362 -0.118860 0.229150 22 8 0 2.040115 2.114630 0.139222 23 8 0 1.684430 -2.310073 0.113604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219342 0.8809297 0.6758251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6167344119 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.009115 -0.001476 0.010280 Ang= -1.58 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) = -0.487398076949E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001533879 -0.000156050 -0.001013390 2 6 -0.002583583 0.000012479 0.002053259 3 6 -0.003404808 -0.001832006 -0.003024365 4 6 0.002136489 0.000621428 0.001712654 5 1 0.001411054 0.000607848 0.000541033 6 1 -0.000025774 -0.000186137 -0.000242802 7 6 0.003842202 0.001089612 -0.002377325 8 1 -0.000353616 -0.000077711 -0.000073179 9 6 -0.000625718 -0.005212026 0.001816834 10 1 0.001126544 0.001094253 0.000857255 11 1 0.001225000 0.001400555 0.000383345 12 1 -0.001159041 -0.000146349 -0.001288070 13 6 -0.001226238 0.000132175 0.006500553 14 1 -0.001772811 0.000755146 -0.000461489 15 1 -0.000386135 -0.000847132 -0.000462211 16 6 0.000070334 -0.002166832 -0.006414617 17 1 -0.000041224 0.001949964 0.000183160 18 1 0.003583036 0.002051104 0.000677702 19 6 -0.002978236 -0.000736780 0.003360445 20 6 0.000148411 0.000841320 0.000715638 21 8 -0.001811358 0.000782471 0.001074126 22 8 0.001828815 0.000897625 -0.003587536 23 8 -0.000537222 -0.000874955 -0.000931019 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500553 RMS 0.001990421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004626317 RMS 0.000851393 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09507 -0.00123 0.00485 0.00768 0.01230 Eigenvalues --- 0.01488 0.01888 0.02132 0.02392 0.02613 Eigenvalues --- 0.02767 0.03192 0.03311 0.03511 0.03933 Eigenvalues --- 0.04613 0.04843 0.05306 0.05456 0.05991 Eigenvalues --- 0.06821 0.06919 0.07245 0.07325 0.07845 Eigenvalues --- 0.08174 0.08548 0.10206 0.10540 0.11190 Eigenvalues --- 0.11354 0.11965 0.13327 0.15368 0.15652 Eigenvalues --- 0.16033 0.16209 0.20487 0.21873 0.25004 Eigenvalues --- 0.27400 0.30554 0.31743 0.33101 0.33587 Eigenvalues --- 0.34236 0.34308 0.34324 0.34449 0.34554 Eigenvalues --- 0.35183 0.35765 0.35828 0.36163 0.39096 Eigenvalues --- 0.40290 0.42755 0.51932 0.54612 0.69697 Eigenvalues --- 0.85178 0.93922 1.064781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D36 D17 D30 1 0.51102 0.50973 -0.16820 -0.15395 0.15254 D15 R2 D54 D60 D23 1 0.14959 -0.14384 -0.13777 0.13744 -0.13451 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16580 0.51102 -0.00243 -0.09507 2 R2 -0.00858 -0.14384 -0.00042 -0.00123 3 R3 0.00896 -0.00370 -0.00316 0.00485 4 R4 -0.00637 0.03967 0.00177 0.00768 5 R5 0.05107 -0.09479 0.00115 0.01230 6 R6 0.00651 -0.00478 0.00042 0.01488 7 R7 -0.00303 -0.00832 -0.00052 0.01888 8 R8 -0.15253 0.50973 0.00002 0.02132 9 R9 0.03553 -0.10556 -0.00061 0.02392 10 R10 0.00688 -0.00030 -0.00015 0.02613 11 R11 0.02584 0.01257 0.00022 0.02767 12 R12 0.00899 -0.00629 0.00059 0.03192 13 R13 0.00147 0.03693 -0.00020 0.03311 14 R14 0.00088 -0.00223 0.00031 0.03511 15 R15 -0.02210 0.09173 -0.00079 0.03933 16 R16 0.00110 0.00311 0.00097 0.04613 17 R17 0.00286 0.00136 0.00037 0.04843 18 R18 0.00983 0.00869 -0.00006 0.05306 19 R19 -0.01500 -0.00164 -0.00042 0.05456 20 R20 0.31697 0.00414 0.00021 0.05991 21 R21 0.00328 0.00801 0.00004 0.06821 22 R22 0.00439 -0.00455 0.00009 0.06919 23 R23 -0.00978 0.00040 0.00045 0.07245 24 R24 -0.01156 -0.05040 0.00033 0.07325 25 R25 -0.01264 0.02484 0.00004 0.07845 26 R26 -0.00347 0.02351 -0.00086 0.08174 27 A1 -0.04022 0.00692 -0.00082 0.08548 28 A2 0.06040 -0.08293 0.00035 0.10206 29 A3 0.05082 -0.04864 -0.00060 0.10540 30 A4 -0.01249 0.04354 -0.00016 0.11190 31 A5 0.01529 0.02059 -0.00068 0.11354 32 A6 -0.04403 0.00541 -0.00024 0.11965 33 A7 0.03183 -0.08045 -0.00126 0.13327 34 A8 -0.00414 -0.01719 -0.00021 0.15368 35 A9 0.00555 -0.04556 -0.00004 0.15652 36 A10 0.02537 0.00236 0.00070 0.16033 37 A11 -0.07567 0.04264 -0.00099 0.16209 38 A12 0.03549 0.01415 0.00028 0.20487 39 A13 0.00403 -0.06555 -0.00089 0.21873 40 A14 0.06841 -0.02783 0.00019 0.25004 41 A15 0.01913 -0.04387 0.00098 0.27400 42 A16 -0.00809 0.03095 0.00028 0.30554 43 A17 -0.02192 0.03881 -0.00077 0.31743 44 A18 -0.00553 -0.01560 0.00155 0.33101 45 A19 0.07943 -0.02636 0.00022 0.33587 46 A20 -0.02010 0.03833 -0.00031 0.34236 47 A21 -0.01384 0.01609 -0.00034 0.34308 48 A22 0.01169 -0.07397 -0.00009 0.34324 49 A23 0.01913 -0.06419 0.00013 0.34449 50 A24 -0.02299 0.03141 -0.00004 0.34554 51 A25 -0.02371 0.01038 -0.00094 0.35183 52 A26 0.01534 0.01770 0.00000 0.35765 53 A27 0.01372 -0.02480 0.00005 0.35828 54 A28 -0.00280 0.02030 -0.00088 0.36163 55 A29 -0.00583 0.01842 -0.00064 0.39096 56 A30 0.01120 -0.04039 0.00076 0.40290 57 A31 0.01253 -0.00252 -0.00441 0.42755 58 A32 0.01834 -0.01774 0.00046 0.51932 59 A33 -0.06091 0.02424 -0.00030 0.54612 60 A34 -0.01491 -0.00704 0.00314 0.69697 61 A35 0.02013 -0.02683 -0.00335 0.85178 62 A36 0.02642 0.02643 0.00233 0.93922 63 A37 -0.03416 0.01898 -0.00622 1.06478 64 A38 0.07817 0.00993 0.000001000.00000 65 A39 0.07057 0.00327 0.000001000.00000 66 A40 0.05745 -0.01871 0.000001000.00000 67 A41 0.06681 -0.00064 0.000001000.00000 68 A42 0.07983 0.03780 0.000001000.00000 69 A43 -0.38408 -0.03512 0.000001000.00000 70 A44 -0.01159 -0.00438 0.000001000.00000 71 A45 0.02608 0.00859 0.000001000.00000 72 A46 -0.01419 -0.00422 0.000001000.00000 73 A47 0.00404 -0.00750 0.000001000.00000 74 A48 0.00420 -0.00014 0.000001000.00000 75 A49 -0.00804 0.00736 0.000001000.00000 76 A50 0.00702 -0.02673 0.000001000.00000 77 A51 -0.01458 0.02538 0.000001000.00000 78 D1 0.03645 -0.00441 0.000001000.00000 79 D2 0.00403 0.01375 0.000001000.00000 80 D3 -0.03345 0.01532 0.000001000.00000 81 D4 0.03620 0.01123 0.000001000.00000 82 D5 0.00378 0.02939 0.000001000.00000 83 D6 -0.03369 0.03096 0.000001000.00000 84 D7 0.01276 -0.01008 0.000001000.00000 85 D8 -0.01966 0.00808 0.000001000.00000 86 D9 -0.05714 0.00964 0.000001000.00000 87 D10 -0.01459 -0.01017 0.000001000.00000 88 D11 0.05521 -0.11059 0.000001000.00000 89 D12 -0.06341 0.06657 0.000001000.00000 90 D13 -0.05555 0.07285 0.000001000.00000 91 D14 0.01424 -0.02756 0.000001000.00000 92 D15 -0.10437 0.14959 0.000001000.00000 93 D16 0.03208 -0.05353 0.000001000.00000 94 D17 0.10187 -0.15395 0.000001000.00000 95 D18 -0.01674 0.02321 0.000001000.00000 96 D19 -0.00813 -0.00904 0.000001000.00000 97 D20 -0.02681 -0.00847 0.000001000.00000 98 D21 0.01080 -0.00391 0.000001000.00000 99 D22 -0.00788 -0.00334 0.000001000.00000 100 D23 0.08152 -0.13451 0.000001000.00000 101 D24 0.06284 -0.13394 0.000001000.00000 102 D25 -0.03408 0.03777 0.000001000.00000 103 D26 0.00242 0.05687 0.000001000.00000 104 D27 -0.01549 -0.02933 0.000001000.00000 105 D28 0.02100 -0.01022 0.000001000.00000 106 D29 -0.04669 0.13344 0.000001000.00000 107 D30 -0.01020 0.15254 0.000001000.00000 108 D31 -0.01921 -0.01293 0.000001000.00000 109 D32 0.17121 -0.00456 0.000001000.00000 110 D33 -0.21585 -0.05454 0.000001000.00000 111 D34 0.00374 -0.12659 0.000001000.00000 112 D35 0.19416 -0.11823 0.000001000.00000 113 D36 -0.19291 -0.16820 0.000001000.00000 114 D37 -0.02730 0.02705 0.000001000.00000 115 D38 0.16312 0.03542 0.000001000.00000 116 D39 -0.22394 -0.01456 0.000001000.00000 117 D40 -0.00060 0.01789 0.000001000.00000 118 D41 -0.00261 0.01297 0.000001000.00000 119 D42 0.01698 0.00024 0.000001000.00000 120 D43 -0.00072 0.03690 0.000001000.00000 121 D44 -0.00273 0.03198 0.000001000.00000 122 D45 0.01687 0.01924 0.000001000.00000 123 D46 0.01779 0.00256 0.000001000.00000 124 D47 0.01578 -0.00236 0.000001000.00000 125 D48 0.03537 -0.01509 0.000001000.00000 126 D49 0.07181 -0.04288 0.000001000.00000 127 D50 0.08736 -0.05685 0.000001000.00000 128 D51 -0.01010 0.02638 0.000001000.00000 129 D52 0.00546 0.01240 0.000001000.00000 130 D53 0.09207 -0.12379 0.000001000.00000 131 D54 0.10762 -0.13777 0.000001000.00000 132 D55 -0.07666 0.02550 0.000001000.00000 133 D56 -0.07786 0.00666 0.000001000.00000 134 D57 -0.07463 0.04629 0.000001000.00000 135 D58 -0.08598 0.11665 0.000001000.00000 136 D59 -0.08717 0.09781 0.000001000.00000 137 D60 -0.08395 0.13744 0.000001000.00000 138 D61 0.01170 -0.03626 0.000001000.00000 139 D62 0.01051 -0.05511 0.000001000.00000 140 D63 0.01374 -0.01548 0.000001000.00000 141 D64 0.01743 -0.03555 0.000001000.00000 142 D65 0.02655 -0.04876 0.000001000.00000 143 D66 -0.07262 0.01403 0.000001000.00000 144 D67 -0.06349 0.00083 0.000001000.00000 145 D68 -0.09300 0.13335 0.000001000.00000 146 D69 -0.08387 0.12014 0.000001000.00000 147 D70 -0.01663 -0.02399 0.000001000.00000 148 D71 -0.03004 -0.01718 0.000001000.00000 149 D72 0.01588 -0.00141 0.000001000.00000 150 D73 0.00247 0.00540 0.000001000.00000 151 D74 -0.03799 0.04003 0.000001000.00000 152 D75 -0.02190 0.02369 0.000001000.00000 153 D76 0.00796 0.00193 0.000001000.00000 154 D77 0.03052 -0.01235 0.000001000.00000 155 D78 -0.16345 -0.02303 0.000001000.00000 156 D79 0.21852 -0.00198 0.000001000.00000 157 D80 0.03850 -0.00598 0.000001000.00000 158 D81 -0.15547 -0.01666 0.000001000.00000 159 D82 0.22650 0.00439 0.000001000.00000 160 D83 0.02981 0.00325 0.000001000.00000 161 D84 -0.16416 -0.00742 0.000001000.00000 162 D85 0.21781 0.01363 0.000001000.00000 163 D86 0.09179 -0.08922 0.000001000.00000 164 D87 -0.00027 -0.01854 0.000001000.00000 165 D88 0.01507 -0.01881 0.000001000.00000 166 D89 0.02110 -0.00360 0.000001000.00000 167 D90 0.00136 -0.00301 0.000001000.00000 168 D91 -0.01001 0.03166 0.000001000.00000 169 D92 -0.01739 0.04217 0.000001000.00000 RFO step: Lambda0=6.219173792D-05 Lambda=-2.26587814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.03607444 RMS(Int)= 0.00612846 Iteration 2 RMS(Cart)= 0.00588867 RMS(Int)= 0.00029786 Iteration 3 RMS(Cart)= 0.00001350 RMS(Int)= 0.00029767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08201 -0.00145 0.00000 0.00231 0.00268 4.08469 R2 2.67312 -0.00057 0.00000 -0.00550 -0.00536 2.66775 R3 2.06497 0.00016 0.00000 -0.00016 -0.00016 2.06481 R4 2.80986 0.00214 0.00000 0.00069 0.00051 2.81037 R5 2.63509 0.00215 0.00000 0.00024 0.00019 2.63528 R6 2.08559 -0.00043 0.00000 -0.00093 -0.00093 2.08466 R7 2.82044 -0.00013 0.00000 -0.00065 -0.00012 2.82032 R8 4.09154 -0.00123 0.00000 0.00231 0.00219 4.09373 R9 2.63415 0.00295 0.00000 0.00025 0.00014 2.63429 R10 2.08123 0.00045 0.00000 0.00166 0.00166 2.08289 R11 2.81129 0.00189 0.00000 0.00806 0.00815 2.81944 R12 2.06463 0.00018 0.00000 -0.00008 -0.00008 2.06455 R13 2.80808 0.00153 0.00000 0.00308 0.00300 2.81107 R14 2.07886 -0.00019 0.00000 -0.00111 -0.00111 2.07775 R15 2.64115 -0.00300 0.00000 -0.00449 -0.00466 2.63648 R16 2.07634 0.00030 0.00000 0.00038 0.00038 2.07671 R17 2.13174 -0.00056 0.00000 -0.00059 -0.00059 2.13115 R18 2.11999 0.00025 0.00000 0.00254 0.00281 2.12280 R19 2.88719 -0.00463 0.00000 -0.00365 -0.00340 2.88378 R20 8.39134 -0.00058 0.00000 -0.28462 -0.28489 8.10644 R21 2.12683 -0.00033 0.00000 -0.00089 -0.00089 2.12594 R22 2.11803 0.00180 0.00000 0.00340 0.00340 2.12144 R23 2.66309 -0.00001 0.00000 0.00003 0.00003 2.66312 R24 2.31004 -0.00337 0.00000 -0.00239 -0.00245 2.30759 R25 2.66228 0.00091 0.00000 0.00251 0.00238 2.66466 R26 2.30674 0.00005 0.00000 0.00293 0.00293 2.30967 A1 1.85738 -0.00014 0.00000 0.00975 0.00935 1.86673 A2 1.60136 -0.00038 0.00000 -0.01427 -0.01402 1.58734 A3 1.75826 0.00049 0.00000 -0.00788 -0.00759 1.75067 A4 2.19679 0.00016 0.00000 -0.00059 -0.00043 2.19635 A5 1.86392 -0.00011 0.00000 0.00154 0.00148 1.86540 A6 2.08468 0.00001 0.00000 0.00636 0.00611 2.09079 A7 1.62545 -0.00006 0.00000 0.00192 0.00182 1.62727 A8 1.73252 -0.00038 0.00000 -0.01091 -0.01086 1.72167 A9 1.71857 0.00016 0.00000 0.00939 0.00956 1.72813 A10 2.08512 0.00005 0.00000 0.00615 0.00615 2.09127 A11 2.10667 -0.00054 0.00000 -0.00680 -0.00717 2.09950 A12 2.01677 0.00059 0.00000 0.00039 0.00073 2.01750 A13 1.61283 -0.00045 0.00000 0.00393 0.00391 1.61674 A14 1.66809 0.00071 0.00000 0.01490 0.01490 1.68299 A15 1.77796 0.00045 0.00000 -0.01854 -0.01837 1.75959 A16 2.11533 -0.00002 0.00000 -0.00735 -0.00739 2.10794 A17 2.06876 -0.00009 0.00000 0.01163 0.01136 2.08012 A18 2.03178 -0.00015 0.00000 -0.00467 -0.00437 2.02741 A19 1.89084 0.00011 0.00000 -0.00790 -0.00802 1.88282 A20 2.19287 0.00007 0.00000 0.00229 0.00249 2.19537 A21 1.86848 -0.00036 0.00000 0.00114 0.00097 1.86945 A22 1.55790 -0.00007 0.00000 0.00410 0.00404 1.56195 A23 1.73614 0.00043 0.00000 -0.00235 -0.00217 1.73397 A24 2.10276 0.00008 0.00000 -0.00062 -0.00066 2.10210 A25 2.10477 0.00009 0.00000 0.00136 0.00145 2.10622 A26 2.06851 -0.00054 0.00000 -0.00209 -0.00228 2.06623 A27 2.09686 0.00047 0.00000 0.00089 0.00101 2.09787 A28 2.05041 0.00016 0.00000 0.00481 0.00455 2.05495 A29 2.11218 0.00009 0.00000 -0.00250 -0.00237 2.10980 A30 2.10261 -0.00009 0.00000 -0.00147 -0.00133 2.10127 A31 1.85431 0.00073 0.00000 0.00840 0.00839 1.86270 A32 1.93410 0.00008 0.00000 -0.00433 -0.00359 1.93051 A33 1.98246 -0.00114 0.00000 0.00107 -0.00029 1.98217 A34 1.87166 -0.00054 0.00000 -0.00624 -0.00660 1.86507 A35 1.89382 0.00023 0.00000 0.00565 0.00632 1.90014 A36 1.92255 0.00066 0.00000 -0.00427 -0.00400 1.91855 A37 1.45919 -0.00005 0.00000 0.06591 0.06614 1.52532 A38 1.96455 0.00206 0.00000 0.00787 0.00658 1.97113 A39 1.90999 0.00054 0.00000 0.00386 0.00435 1.91435 A40 1.89984 -0.00040 0.00000 -0.01090 -0.01062 1.88923 A41 1.92230 -0.00146 0.00000 -0.00056 -0.00042 1.92188 A42 1.93352 -0.00188 0.00000 -0.01040 -0.00983 1.92369 A43 1.82857 0.00107 0.00000 0.01024 0.01007 1.83864 A44 1.90359 0.00063 0.00000 0.00017 0.00012 1.90372 A45 2.35159 -0.00001 0.00000 0.00099 0.00131 2.35291 A46 2.02783 -0.00062 0.00000 -0.00098 -0.00131 2.02652 A47 1.90133 0.00081 0.00000 -0.00079 -0.00093 1.90041 A48 2.35418 -0.00015 0.00000 -0.00003 0.00002 2.35421 A49 2.02736 -0.00065 0.00000 0.00103 0.00108 2.02843 A50 1.88602 -0.00096 0.00000 -0.00041 -0.00048 1.88554 A51 0.70336 0.00013 0.00000 -0.00051 -0.00079 0.70257 D1 -1.05715 -0.00051 0.00000 0.01867 0.01850 -1.03865 D2 3.12224 -0.00048 0.00000 0.01368 0.01352 3.13576 D3 1.06651 -0.00104 0.00000 0.01358 0.01307 1.07958 D4 1.18252 -0.00052 0.00000 0.01498 0.01491 1.19743 D5 -0.92127 -0.00049 0.00000 0.00999 0.00993 -0.91134 D6 -2.97700 -0.00106 0.00000 0.00989 0.00948 -2.96751 D7 -2.99890 -0.00053 0.00000 0.01696 0.01692 -2.98198 D8 1.18049 -0.00050 0.00000 0.01197 0.01195 1.19243 D9 -0.87524 -0.00107 0.00000 0.01187 0.01149 -0.86374 D10 0.03063 -0.00012 0.00000 -0.02215 -0.02206 0.00857 D11 1.82421 -0.00009 0.00000 -0.02196 -0.02195 1.80226 D12 -1.82715 -0.00050 0.00000 -0.01669 -0.01669 -1.84384 D13 -1.79530 0.00042 0.00000 -0.01093 -0.01091 -1.80621 D14 -0.00172 0.00045 0.00000 -0.01073 -0.01080 -0.01252 D15 2.63011 0.00004 0.00000 -0.00546 -0.00554 2.62457 D16 1.89764 0.00032 0.00000 -0.02640 -0.02617 1.87147 D17 -2.59197 0.00035 0.00000 -0.02620 -0.02606 -2.61803 D18 0.03986 -0.00006 0.00000 -0.02093 -0.02080 0.01906 D19 1.92177 -0.00014 0.00000 0.01329 0.01281 1.93458 D20 -1.19846 -0.00058 0.00000 0.00233 0.00178 -1.19668 D21 -0.01493 -0.00015 0.00000 0.00527 0.00515 -0.00978 D22 -3.13516 -0.00058 0.00000 -0.00569 -0.00589 -3.14105 D23 -2.64734 -0.00030 0.00000 -0.00653 -0.00667 -2.65400 D24 0.51562 -0.00073 0.00000 -0.01749 -0.01770 0.49792 D25 -1.78712 0.00014 0.00000 0.00190 0.00197 -1.78515 D26 1.18189 0.00027 0.00000 0.00303 0.00320 1.18509 D27 0.00153 -0.00033 0.00000 -0.00853 -0.00848 -0.00695 D28 2.97054 -0.00019 0.00000 -0.00741 -0.00725 2.96329 D29 2.71985 0.00008 0.00000 -0.00912 -0.00907 2.71078 D30 -0.59433 0.00021 0.00000 -0.00799 -0.00783 -0.60216 D31 -1.27788 0.00006 0.00000 0.05870 0.05912 -1.21876 D32 0.86567 0.00000 0.00000 0.06618 0.06634 0.93201 D33 2.85469 0.00135 0.00000 0.07451 0.07484 2.92953 D34 0.44614 -0.00003 0.00000 0.06519 0.06543 0.51157 D35 2.58969 -0.00010 0.00000 0.07267 0.07265 2.66235 D36 -1.70447 0.00125 0.00000 0.08100 0.08115 -1.62332 D37 -3.10303 0.00025 0.00000 0.06606 0.06623 -3.03679 D38 -0.95947 0.00018 0.00000 0.07353 0.07345 -0.88602 D39 1.02955 0.00153 0.00000 0.08186 0.08195 1.11150 D40 1.01850 0.00012 0.00000 0.01424 0.01435 1.03285 D41 -1.20795 0.00004 0.00000 0.01198 0.01194 -1.19601 D42 2.96677 -0.00006 0.00000 0.01204 0.01204 2.97882 D43 -3.14112 0.00011 0.00000 0.00899 0.00919 -3.13193 D44 0.91562 0.00004 0.00000 0.00673 0.00677 0.92239 D45 -1.19284 -0.00007 0.00000 0.00679 0.00688 -1.18597 D46 -1.07283 0.00026 0.00000 0.00428 0.00468 -1.06816 D47 2.98391 0.00019 0.00000 0.00202 0.00226 2.98617 D48 0.87544 0.00008 0.00000 0.00208 0.00236 0.87781 D49 -1.21258 -0.00017 0.00000 0.00801 0.00783 -1.20475 D50 1.72722 0.00065 0.00000 0.01250 0.01241 1.73963 D51 -2.92297 -0.00072 0.00000 -0.01100 -0.01107 -2.93403 D52 0.01683 0.00010 0.00000 -0.00651 -0.00649 0.01034 D53 0.61833 0.00006 0.00000 -0.00894 -0.00902 0.60930 D54 -2.72506 0.00089 0.00000 -0.00445 -0.00444 -2.72951 D55 3.09925 -0.00019 0.00000 0.07969 0.07951 -3.10443 D56 -1.15644 -0.00037 0.00000 0.07483 0.07459 -1.08185 D57 1.01867 -0.00030 0.00000 0.06653 0.06623 1.08489 D58 1.36458 0.00011 0.00000 0.08240 0.08242 1.44700 D59 -2.89111 -0.00007 0.00000 0.07754 0.07750 -2.81361 D60 -0.71600 0.00000 0.00000 0.06924 0.06914 -0.64686 D61 -1.39622 0.00083 0.00000 0.08520 0.08528 -1.31095 D62 0.63128 0.00065 0.00000 0.08035 0.08035 0.71163 D63 2.80638 0.00072 0.00000 0.07205 0.07199 2.87837 D64 -0.05237 0.00019 0.00000 0.03010 0.02997 -0.02239 D65 3.06042 0.00074 0.00000 0.03985 0.03980 3.10021 D66 -2.01818 0.00001 0.00000 0.03931 0.03928 -1.97890 D67 1.09460 0.00056 0.00000 0.04906 0.04911 1.14371 D68 2.61106 -0.00019 0.00000 0.03602 0.03597 2.64703 D69 -0.55934 0.00036 0.00000 0.04577 0.04579 -0.51355 D70 0.04386 0.00004 0.00000 -0.01917 -0.01914 0.02472 D71 -2.89710 -0.00081 0.00000 -0.02350 -0.02356 -2.92066 D72 3.01368 0.00013 0.00000 -0.01799 -0.01786 2.99581 D73 0.07272 -0.00071 0.00000 -0.02232 -0.02229 0.05043 D74 1.65860 -0.00087 0.00000 0.00429 0.00494 1.66355 D75 -2.60785 -0.00026 0.00000 0.00847 0.00932 -2.59854 D76 -0.55011 0.00006 0.00000 0.00928 0.01090 -0.53921 D77 0.18107 0.00007 0.00000 -0.08962 -0.08970 0.09137 D78 -1.95556 -0.00102 0.00000 -0.09968 -0.09966 -2.05522 D79 2.31277 -0.00036 0.00000 -0.10573 -0.10592 2.20685 D80 -1.87678 -0.00031 0.00000 -0.10456 -0.10434 -1.98113 D81 2.26976 -0.00139 0.00000 -0.11462 -0.11430 2.15546 D82 0.25491 -0.00073 0.00000 -0.12068 -0.12056 0.13435 D83 2.36239 -0.00017 0.00000 -0.09792 -0.09781 2.26458 D84 0.22575 -0.00125 0.00000 -0.10798 -0.10776 0.11799 D85 -1.78911 -0.00059 0.00000 -0.11404 -0.11402 -1.90313 D86 -1.38086 0.00051 0.00000 -0.01101 -0.01122 -1.39207 D87 -0.01794 0.00028 0.00000 0.01359 0.01365 -0.00429 D88 3.10674 0.00063 0.00000 0.02229 0.02240 3.12914 D89 1.96218 -0.00006 0.00000 0.03393 0.03344 1.99562 D90 -1.15691 -0.00053 0.00000 0.02237 0.02181 -1.13510 D91 0.04291 -0.00030 0.00000 -0.02679 -0.02671 0.01620 D92 -3.07594 -0.00074 0.00000 -0.03447 -0.03446 -3.11040 Item Value Threshold Converged? Maximum Force 0.004626 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.198760 0.001800 NO RMS Displacement 0.037731 0.001200 NO Predicted change in Energy=-1.304717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282138 -0.686289 0.712687 2 6 0 0.623762 0.141112 2.492279 3 6 0 1.252881 1.790117 0.439518 4 6 0 0.039854 0.180315 -0.354202 5 1 0 0.177386 -1.658056 0.908622 6 1 0 0.799020 -0.001921 -1.118430 7 6 0 1.912245 0.074229 1.963081 8 1 0 2.602373 -0.726194 2.266309 9 6 0 2.234889 0.911762 0.894936 10 1 0 3.156767 0.748785 0.319375 11 1 0 1.377897 2.331361 -0.512484 12 1 0 0.288550 -0.619256 3.217828 13 6 0 0.306692 2.395842 1.421270 14 1 0 0.833044 3.284974 1.873188 15 1 0 -0.606983 2.788853 0.899132 16 6 0 -0.103415 1.443513 2.540938 17 1 0 -1.212731 1.259692 2.505595 18 1 0 0.087785 1.915639 3.541341 19 6 0 -1.720927 -0.473247 1.022882 20 6 0 -1.192353 0.945914 -0.683365 21 8 0 -2.236795 0.514290 0.159935 22 8 0 -2.505607 -0.943011 1.832045 23 8 0 -1.470203 1.833821 -1.475989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161525 0.000000 3 C 2.926345 2.707183 0.000000 4 C 1.411713 2.906018 2.166308 0.000000 5 H 1.092650 2.438078 3.642341 2.234558 0.000000 6 H 2.233887 3.617788 2.417559 1.092513 2.690381 7 C 2.637648 1.394529 2.387525 2.981091 2.668788 8 H 3.276543 2.172137 3.389707 3.775624 2.931252 9 C 2.987039 2.396066 1.394006 2.629361 3.292031 10 H 3.747025 3.392181 2.173382 3.239137 3.875152 11 H 3.655539 3.794010 1.102216 2.538190 4.401842 12 H 2.570196 1.103154 3.801845 3.668864 2.534540 13 C 3.216884 2.516227 1.491983 2.851678 4.088229 14 H 4.285011 3.211065 2.113355 3.902477 5.078761 15 H 3.495268 3.326167 2.160513 2.965420 4.515565 16 C 2.812561 1.492449 2.525003 3.161967 3.516111 17 H 2.804882 2.150374 3.260257 3.303403 3.604997 18 H 3.861108 2.129965 3.315798 4.264846 4.439655 19 C 1.487186 2.834454 3.782416 2.328917 2.240629 20 C 2.332711 3.745757 2.820056 1.487557 3.345335 21 O 2.359578 3.709700 3.726089 2.357755 3.332850 22 O 2.502535 3.377008 4.851325 3.538490 2.926166 23 O 3.542986 4.795529 3.329604 2.504547 4.538074 6 7 8 9 10 6 H 0.000000 7 C 3.277312 0.000000 8 H 3.902961 1.099500 0.000000 9 C 2.636319 1.395168 2.167627 0.000000 10 H 2.861785 2.169246 2.504689 1.098950 0.000000 11 H 2.479208 3.392432 4.309254 2.174978 2.522085 12 H 4.409627 2.166033 2.504116 3.395302 4.301074 13 C 3.527283 2.874238 3.966276 2.489470 3.471296 14 H 4.444616 3.388456 4.401651 2.924770 3.774424 15 H 3.719653 3.853269 4.952241 3.405837 4.320163 16 C 4.036662 2.504345 3.479129 2.908564 4.005843 17 H 4.332709 3.386018 4.307670 3.821173 4.912545 18 H 5.088846 3.034856 3.863695 3.552645 4.600138 19 C 3.340283 3.792577 4.505664 4.193221 5.077419 20 C 2.247941 4.171575 5.088857 3.773353 4.467571 21 O 3.334195 4.545274 5.421545 4.549084 5.401011 22 O 4.528963 4.535346 5.130989 5.175969 6.100231 23 O 2.940606 5.134619 6.094615 4.494350 5.080303 11 12 13 14 15 11 H 0.000000 12 H 4.879349 0.000000 13 C 2.211570 3.509810 0.000000 14 H 2.626342 4.165038 1.127755 0.000000 15 H 2.478247 4.218239 1.123339 1.807927 0.000000 16 C 3.507983 2.206091 1.526032 2.171134 2.181524 17 H 4.119300 2.508300 2.185234 2.947356 2.299128 18 H 4.274425 2.563331 2.184769 2.283248 2.868183 19 C 4.452626 2.979447 3.535764 4.622771 3.449272 20 C 2.924867 4.456696 2.962924 4.013652 2.498676 21 O 4.101206 4.124682 3.405956 4.476141 2.894190 22 O 5.594634 3.135685 4.384712 5.387405 4.289744 23 O 3.047550 5.580566 3.444900 4.315991 2.701561 16 17 18 19 20 16 C 0.000000 17 H 1.124999 0.000000 18 H 1.122616 1.787283 0.000000 19 C 2.931690 2.336617 3.914186 0.000000 20 C 3.439407 3.204425 4.519653 2.281378 0.000000 21 O 3.329255 2.665793 4.336053 1.409264 1.410076 22 O 3.459559 2.641419 4.221286 1.221125 3.408807 23 O 4.261003 4.030996 5.254295 3.410246 1.222223 21 22 23 21 O 0.000000 22 O 2.234265 0.000000 23 O 2.237201 4.441390 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309380 0.722355 -1.088488 2 6 0 -1.326468 1.381299 0.161307 3 6 0 -1.408352 -1.324064 0.105271 4 6 0 0.269727 -0.688660 -1.108485 5 1 0 -0.016946 1.383075 -1.895237 6 1 0 -0.102905 -1.305715 -1.929444 7 6 0 -2.289248 0.766604 -0.638640 8 1 0 -2.895191 1.356970 -1.340923 9 6 0 -2.324060 -0.627461 -0.681797 10 1 0 -2.919148 -1.145362 -1.446873 11 1 0 -1.256330 -2.407168 -0.031318 12 1 0 -1.164459 2.469901 0.086155 13 6 0 -1.019550 -0.767600 1.433877 14 1 0 -1.820687 -1.079917 2.163581 15 1 0 -0.058119 -1.227326 1.789113 16 6 0 -0.904885 0.754050 1.448253 17 1 0 0.149974 1.060280 1.691397 18 1 0 -1.536044 1.182940 2.271635 19 6 0 1.466501 1.109818 -0.238391 20 6 0 1.385011 -1.170075 -0.249876 21 8 0 2.092446 -0.055929 0.246637 22 8 0 1.956743 2.170411 0.116504 23 8 0 1.784751 -2.267642 0.109825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197998 0.8822183 0.6761309 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6195375536 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.010090 -0.001386 -0.017107 Ang= 2.28 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) = -0.498470503105E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.000988165 -0.000724754 0.000790727 2 6 -0.002416438 0.000601382 0.001546791 3 6 -0.004260209 0.000404808 -0.000964070 4 6 0.001543808 0.002102075 -0.000248933 5 1 0.000934510 0.000262188 0.000437791 6 1 -0.000075675 -0.000206321 -0.000281946 7 6 0.002116216 -0.000312585 -0.000282918 8 1 -0.000094905 -0.000349719 0.000162434 9 6 -0.000387479 -0.002474304 -0.000217853 10 1 0.000987587 0.000997813 0.000581195 11 1 0.000448511 0.000794583 0.000627695 12 1 -0.000733714 -0.000084473 -0.000823509 13 6 0.000959349 -0.000734614 0.002777004 14 1 -0.001185588 -0.000168659 -0.000521387 15 1 0.000376851 -0.000592332 -0.000410055 16 6 0.000385094 -0.001970093 -0.004394504 17 1 0.000003826 0.001154097 0.000041491 18 1 0.002315754 0.001259913 0.000292680 19 6 -0.001424417 -0.000084885 0.001046986 20 6 -0.000641370 0.002248775 -0.000515650 21 8 -0.000493187 0.001295336 -0.000403973 22 8 0.000330760 -0.000004477 -0.001243580 23 8 0.000322552 -0.003413755 0.002003586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394504 RMS 0.001349232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003852655 RMS 0.000634097 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 50 51 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09016 0.00087 0.00417 0.00563 0.01265 Eigenvalues --- 0.01517 0.01869 0.02094 0.02396 0.02602 Eigenvalues --- 0.02731 0.03195 0.03285 0.03521 0.03924 Eigenvalues --- 0.04632 0.04844 0.05349 0.05439 0.06000 Eigenvalues --- 0.06808 0.06942 0.07229 0.07382 0.07782 Eigenvalues --- 0.08189 0.08542 0.10283 0.10571 0.11164 Eigenvalues --- 0.11316 0.11954 0.13339 0.15429 0.15664 Eigenvalues --- 0.16045 0.16316 0.20525 0.21898 0.25010 Eigenvalues --- 0.27399 0.30602 0.31898 0.33111 0.33595 Eigenvalues --- 0.34238 0.34307 0.34327 0.34455 0.34563 Eigenvalues --- 0.35192 0.35779 0.35829 0.36351 0.39035 Eigenvalues --- 0.40267 0.42977 0.51984 0.54698 0.69708 Eigenvalues --- 0.85352 0.94152 1.069111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D36 D15 D30 1 0.51690 0.51064 -0.16996 0.15527 0.15289 D17 R2 D60 D29 D23 1 -0.14484 -0.14442 0.13634 0.13584 -0.13499 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16154 0.51690 -0.00227 -0.09016 2 R2 -0.01093 -0.14442 -0.00017 0.00087 3 R3 0.00879 -0.00340 -0.00210 0.00417 4 R4 -0.00753 0.03990 0.00066 0.00563 5 R5 0.05034 -0.09541 0.00073 0.01265 6 R6 0.00656 -0.00488 0.00055 0.01517 7 R7 -0.00315 -0.00888 -0.00023 0.01869 8 R8 -0.14638 0.51064 0.00000 0.02094 9 R9 0.03371 -0.10443 -0.00040 0.02396 10 R10 0.00669 -0.00050 0.00002 0.02602 11 R11 0.02448 0.00856 0.00011 0.02731 12 R12 0.00881 -0.00633 -0.00035 0.03195 13 R13 0.00083 0.03619 -0.00026 0.03285 14 R14 0.00112 -0.00213 0.00029 0.03521 15 R15 -0.02320 0.09674 -0.00070 0.03924 16 R16 0.00120 0.00408 0.00069 0.04632 17 R17 0.00316 0.00128 0.00030 0.04844 18 R18 0.00988 0.00897 -0.00009 0.05349 19 R19 -0.01398 0.00051 0.00025 0.05439 20 R20 0.35208 0.01490 0.00008 0.06000 21 R21 0.00357 0.00838 -0.00006 0.06808 22 R22 0.00427 -0.00523 0.00006 0.06942 23 R23 -0.00927 -0.00048 0.00035 0.07229 24 R24 -0.01158 -0.04738 0.00018 0.07382 25 R25 -0.01223 0.02277 -0.00018 0.07782 26 R26 -0.00380 0.02106 -0.00062 0.08189 27 A1 -0.04288 0.00600 -0.00048 0.08542 28 A2 0.06093 -0.08614 0.00011 0.10283 29 A3 0.05046 -0.04717 -0.00057 0.10571 30 A4 -0.01153 0.04318 0.00014 0.11164 31 A5 0.01634 0.02080 -0.00052 0.11316 32 A6 -0.04406 0.00548 -0.00009 0.11954 33 A7 0.03124 -0.08114 -0.00090 0.13339 34 A8 -0.00435 -0.01681 -0.00019 0.15429 35 A9 0.00201 -0.04676 0.00004 0.15664 36 A10 0.02513 0.00152 0.00061 0.16045 37 A11 -0.07317 0.04497 -0.00099 0.16316 38 A12 0.03527 0.01327 0.00017 0.20525 39 A13 0.00200 -0.06345 -0.00088 0.21898 40 A14 0.06878 -0.02887 0.00020 0.25010 41 A15 0.01908 -0.04497 0.00068 0.27399 42 A16 -0.00791 0.03131 -0.00083 0.30602 43 A17 -0.02169 0.03691 -0.00160 0.31898 44 A18 -0.00526 -0.01394 0.00097 0.33111 45 A19 0.08184 -0.02558 -0.00007 0.33595 46 A20 -0.01954 0.03690 -0.00020 0.34238 47 A21 -0.01381 0.01572 -0.00019 0.34307 48 A22 0.00901 -0.07079 0.00019 0.34327 49 A23 0.01823 -0.06151 0.00028 0.34455 50 A24 -0.02221 0.02871 -0.00033 0.34563 51 A25 -0.02481 0.01028 -0.00031 0.35192 52 A26 0.01703 0.01731 -0.00050 0.35779 53 A27 0.01303 -0.02464 0.00001 0.35829 54 A28 -0.00311 0.01907 -0.00232 0.36351 55 A29 -0.00548 0.01992 -0.00048 0.39035 56 A30 0.01095 -0.03907 0.00078 0.40267 57 A31 0.01136 -0.00382 0.00063 0.42977 58 A32 0.01936 -0.01422 -0.00053 0.51984 59 A33 -0.05775 0.02336 0.00038 0.54698 60 A34 -0.01447 -0.00731 0.00175 0.69708 61 A35 0.02089 -0.02669 -0.00310 0.85352 62 A36 0.02253 0.02536 -0.00283 0.94152 63 A37 -0.04209 0.01761 -0.00424 1.06911 64 A38 0.07639 0.01049 0.000001000.00000 65 A39 0.06691 0.00268 0.000001000.00000 66 A40 0.05515 -0.01672 0.000001000.00000 67 A41 0.06305 0.00043 0.000001000.00000 68 A42 0.07977 0.03648 0.000001000.00000 69 A43 -0.37201 -0.03681 0.000001000.00000 70 A44 -0.01247 -0.00466 0.000001000.00000 71 A45 0.02541 0.00975 0.000001000.00000 72 A46 -0.01280 -0.00510 0.000001000.00000 73 A47 0.00339 -0.00641 0.000001000.00000 74 A48 0.00484 -0.00045 0.000001000.00000 75 A49 -0.00812 0.00669 0.000001000.00000 76 A50 0.00693 -0.02637 0.000001000.00000 77 A51 -0.01271 0.02567 0.000001000.00000 78 D1 0.03500 -0.00700 0.000001000.00000 79 D2 0.00338 0.01118 0.000001000.00000 80 D3 -0.03284 0.01363 0.000001000.00000 81 D4 0.03582 0.00658 0.000001000.00000 82 D5 0.00420 0.02476 0.000001000.00000 83 D6 -0.03202 0.02721 0.000001000.00000 84 D7 0.01053 -0.01280 0.000001000.00000 85 D8 -0.02109 0.00538 0.000001000.00000 86 D9 -0.05730 0.00783 0.000001000.00000 87 D10 -0.01285 -0.00631 0.000001000.00000 88 D11 0.05593 -0.10286 0.000001000.00000 89 D12 -0.06143 0.06706 0.000001000.00000 90 D13 -0.05295 0.08190 0.000001000.00000 91 D14 0.01583 -0.01465 0.000001000.00000 92 D15 -0.10153 0.15527 0.000001000.00000 93 D16 0.03297 -0.04829 0.000001000.00000 94 D17 0.10175 -0.14484 0.000001000.00000 95 D18 -0.01561 0.02508 0.000001000.00000 96 D19 -0.01078 -0.00645 0.000001000.00000 97 D20 -0.02913 -0.00456 0.000001000.00000 98 D21 0.01083 -0.00080 0.000001000.00000 99 D22 -0.00751 0.00109 0.000001000.00000 100 D23 0.08017 -0.13499 0.000001000.00000 101 D24 0.06183 -0.13310 0.000001000.00000 102 D25 -0.03298 0.03983 0.000001000.00000 103 D26 0.00303 0.05688 0.000001000.00000 104 D27 -0.01491 -0.02800 0.000001000.00000 105 D28 0.02111 -0.01095 0.000001000.00000 106 D29 -0.04077 0.13584 0.000001000.00000 107 D30 -0.00476 0.15289 0.000001000.00000 108 D31 -0.02689 -0.01499 0.000001000.00000 109 D32 0.15812 -0.00505 0.000001000.00000 110 D33 -0.21753 -0.05633 0.000001000.00000 111 D34 -0.00724 -0.12862 0.000001000.00000 112 D35 0.17776 -0.11868 0.000001000.00000 113 D36 -0.19788 -0.16996 0.000001000.00000 114 D37 -0.03301 0.02545 0.000001000.00000 115 D38 0.15200 0.03539 0.000001000.00000 116 D39 -0.22365 -0.01590 0.000001000.00000 117 D40 -0.00231 0.01623 0.000001000.00000 118 D41 -0.00436 0.01095 0.000001000.00000 119 D42 0.01495 0.00034 0.000001000.00000 120 D43 -0.00159 0.03429 0.000001000.00000 121 D44 -0.00363 0.02900 0.000001000.00000 122 D45 0.01568 0.01839 0.000001000.00000 123 D46 0.01641 0.00136 0.000001000.00000 124 D47 0.01436 -0.00392 0.000001000.00000 125 D48 0.03368 -0.01454 0.000001000.00000 126 D49 0.07173 -0.04242 0.000001000.00000 127 D50 0.08641 -0.04736 0.000001000.00000 128 D51 -0.00902 0.02572 0.000001000.00000 129 D52 0.00566 0.02078 0.000001000.00000 130 D53 0.09101 -0.12497 0.000001000.00000 131 D54 0.10570 -0.12991 0.000001000.00000 132 D55 -0.08706 0.02329 0.000001000.00000 133 D56 -0.08783 0.00513 0.000001000.00000 134 D57 -0.08619 0.04511 0.000001000.00000 135 D58 -0.09465 0.11452 0.000001000.00000 136 D59 -0.09542 0.09635 0.000001000.00000 137 D60 -0.09377 0.13634 0.000001000.00000 138 D61 0.00125 -0.03895 0.000001000.00000 139 D62 0.00048 -0.05711 0.000001000.00000 140 D63 0.00213 -0.01713 0.000001000.00000 141 D64 0.01553 -0.04168 0.000001000.00000 142 D65 0.02329 -0.05306 0.000001000.00000 143 D66 -0.07671 0.00597 0.000001000.00000 144 D67 -0.06895 -0.00540 0.000001000.00000 145 D68 -0.09354 0.12045 0.000001000.00000 146 D69 -0.08578 0.10907 0.000001000.00000 147 D70 -0.01438 -0.02442 0.000001000.00000 148 D71 -0.02706 -0.02643 0.000001000.00000 149 D72 0.01762 -0.00393 0.000001000.00000 150 D73 0.00493 -0.00594 0.000001000.00000 151 D74 -0.03948 0.04167 0.000001000.00000 152 D75 -0.02412 0.02564 0.000001000.00000 153 D76 0.00456 0.00327 0.000001000.00000 154 D77 0.04229 -0.01014 0.000001000.00000 155 D78 -0.14572 -0.02140 0.000001000.00000 156 D79 0.22290 0.00176 0.000001000.00000 157 D80 0.05001 -0.00175 0.000001000.00000 158 D81 -0.13800 -0.01301 0.000001000.00000 159 D82 0.23062 0.01016 0.000001000.00000 160 D83 0.04263 0.00814 0.000001000.00000 161 D84 -0.14538 -0.00311 0.000001000.00000 162 D85 0.22324 0.02005 0.000001000.00000 163 D86 0.09623 -0.09080 0.000001000.00000 164 D87 -0.00127 -0.02556 0.000001000.00000 165 D88 0.01348 -0.02696 0.000001000.00000 166 D89 0.01995 -0.01194 0.000001000.00000 167 D90 0.00062 -0.00996 0.000001000.00000 168 D91 -0.00844 0.04053 0.000001000.00000 169 D92 -0.01470 0.04957 0.000001000.00000 RFO step: Lambda0=5.726352725D-05 Lambda=-1.12556931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02733421 RMS(Int)= 0.00058136 Iteration 2 RMS(Cart)= 0.00067380 RMS(Int)= 0.00019039 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00019039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08469 -0.00126 0.00000 0.00268 0.00279 4.08748 R2 2.66775 0.00094 0.00000 -0.00141 -0.00135 2.66641 R3 2.06481 0.00024 0.00000 0.00036 0.00036 2.06517 R4 2.81037 0.00146 0.00000 0.00587 0.00589 2.81626 R5 2.63528 0.00133 0.00000 0.00127 0.00122 2.63649 R6 2.08466 -0.00026 0.00000 -0.00158 -0.00158 2.08308 R7 2.82032 -0.00099 0.00000 -0.00534 -0.00522 2.81510 R8 4.09373 -0.00126 0.00000 0.01763 0.01788 4.11161 R9 2.63429 0.00196 0.00000 0.00107 0.00095 2.63524 R10 2.08289 -0.00010 0.00000 -0.00040 -0.00040 2.08249 R11 2.81944 -0.00167 0.00000 -0.00867 -0.00876 2.81068 R12 2.06455 0.00018 0.00000 -0.00006 -0.00006 2.06449 R13 2.81107 0.00010 0.00000 0.00048 0.00066 2.81173 R14 2.07775 0.00024 0.00000 0.00040 0.00040 2.07815 R15 2.63648 -0.00013 0.00000 0.00407 0.00389 2.64037 R16 2.07671 0.00038 0.00000 0.00156 0.00156 2.07828 R17 2.13115 -0.00090 0.00000 -0.00318 -0.00318 2.12797 R18 2.12280 -0.00025 0.00000 0.00122 0.00094 2.12374 R19 2.88378 -0.00276 0.00000 -0.00946 -0.00935 2.87443 R20 8.10644 -0.00019 0.00000 -0.00761 -0.00782 8.09862 R21 2.12594 -0.00019 0.00000 -0.00181 -0.00181 2.12412 R22 2.12144 0.00119 0.00000 0.00602 0.00602 2.12745 R23 2.66312 0.00016 0.00000 0.00052 0.00045 2.66357 R24 2.30759 -0.00094 0.00000 -0.00301 -0.00286 2.30473 R25 2.66466 -0.00065 0.00000 -0.00128 -0.00111 2.66354 R26 2.30967 -0.00385 0.00000 -0.00568 -0.00568 2.30398 A1 1.86673 -0.00015 0.00000 0.00733 0.00712 1.87385 A2 1.58734 -0.00030 0.00000 -0.00816 -0.00811 1.57923 A3 1.75067 0.00051 0.00000 -0.02246 -0.02217 1.72850 A4 2.19635 0.00040 0.00000 0.00249 0.00260 2.19895 A5 1.86540 -0.00047 0.00000 0.00095 0.00089 1.86628 A6 2.09079 0.00009 0.00000 0.00872 0.00836 2.09915 A7 1.62727 0.00014 0.00000 -0.01091 -0.01088 1.61639 A8 1.72167 -0.00019 0.00000 -0.01442 -0.01433 1.70733 A9 1.72813 -0.00016 0.00000 0.01539 0.01527 1.74339 A10 2.09127 0.00001 0.00000 0.00828 0.00805 2.09931 A11 2.09950 -0.00056 0.00000 -0.00753 -0.00751 2.09199 A12 2.01750 0.00062 0.00000 0.00336 0.00356 2.02106 A13 1.61674 -0.00026 0.00000 0.00297 0.00303 1.61977 A14 1.68299 0.00044 0.00000 0.01786 0.01793 1.70092 A15 1.75959 0.00035 0.00000 -0.01671 -0.01676 1.74283 A16 2.10794 0.00008 0.00000 -0.00215 -0.00226 2.10568 A17 2.08012 -0.00014 0.00000 0.00613 0.00603 2.08615 A18 2.02741 -0.00014 0.00000 -0.00564 -0.00545 2.02196 A19 1.88282 0.00004 0.00000 -0.00720 -0.00738 1.87545 A20 2.19537 0.00024 0.00000 0.00623 0.00630 2.20167 A21 1.86945 -0.00051 0.00000 -0.00334 -0.00358 1.86587 A22 1.56195 0.00004 0.00000 -0.01064 -0.01066 1.55129 A23 1.73397 0.00025 0.00000 0.00414 0.00448 1.73845 A24 2.10210 0.00013 0.00000 0.00494 0.00494 2.10705 A25 2.10622 0.00012 0.00000 0.00145 0.00144 2.10766 A26 2.06623 -0.00079 0.00000 -0.00507 -0.00507 2.06116 A27 2.09787 0.00069 0.00000 0.00455 0.00455 2.10242 A28 2.05495 0.00007 0.00000 0.00551 0.00528 2.06024 A29 2.10980 -0.00003 0.00000 -0.00019 -0.00033 2.10948 A30 2.10127 0.00009 0.00000 0.00049 0.00036 2.10163 A31 1.86270 0.00019 0.00000 0.00772 0.00777 1.87048 A32 1.93051 -0.00037 0.00000 -0.00793 -0.00798 1.92252 A33 1.98217 -0.00011 0.00000 0.00044 0.00003 1.98220 A34 1.86507 -0.00019 0.00000 -0.01133 -0.01141 1.85366 A35 1.90014 0.00011 0.00000 0.00199 0.00221 1.90235 A36 1.91855 0.00037 0.00000 0.00837 0.00864 1.92719 A37 1.52532 0.00027 0.00000 0.01778 0.01784 1.54316 A38 1.97113 0.00148 0.00000 0.01017 0.00951 1.98064 A39 1.91435 0.00031 0.00000 0.01180 0.01190 1.92624 A40 1.88923 -0.00037 0.00000 -0.01467 -0.01443 1.87480 A41 1.92188 -0.00107 0.00000 -0.00253 -0.00249 1.91939 A42 1.92369 -0.00113 0.00000 -0.01687 -0.01672 1.90697 A43 1.83864 0.00073 0.00000 0.01205 0.01201 1.85065 A44 1.90372 0.00035 0.00000 0.00026 0.00006 1.90377 A45 2.35291 -0.00005 0.00000 0.00086 -0.00002 2.35289 A46 2.02652 -0.00029 0.00000 -0.00093 -0.00008 2.02644 A47 1.90041 0.00119 0.00000 0.00611 0.00588 1.90629 A48 2.35421 -0.00019 0.00000 -0.00077 -0.00086 2.35334 A49 2.02843 -0.00100 0.00000 -0.00487 -0.00496 2.02347 A50 1.88554 -0.00055 0.00000 -0.00344 -0.00391 1.88163 A51 0.70257 -0.00025 0.00000 -0.03826 -0.03805 0.66452 D1 -1.03865 -0.00055 0.00000 -0.02421 -0.02438 -1.06303 D2 3.13576 -0.00057 0.00000 -0.02813 -0.02833 3.10743 D3 1.07958 -0.00113 0.00000 -0.03182 -0.03209 1.04749 D4 1.19743 -0.00028 0.00000 -0.02288 -0.02300 1.17443 D5 -0.91134 -0.00029 0.00000 -0.02680 -0.02695 -0.93829 D6 -2.96751 -0.00085 0.00000 -0.03050 -0.03072 -2.99823 D7 -2.98198 -0.00019 0.00000 -0.01860 -0.01870 -3.00067 D8 1.19243 -0.00020 0.00000 -0.02252 -0.02264 1.16979 D9 -0.86374 -0.00076 0.00000 -0.02622 -0.02641 -0.89015 D10 0.00857 -0.00020 0.00000 0.02185 0.02194 0.03051 D11 1.80226 0.00001 0.00000 0.00495 0.00485 1.80711 D12 -1.84384 -0.00028 0.00000 0.02158 0.02142 -1.82241 D13 -1.80621 0.00012 0.00000 0.02546 0.02559 -1.78062 D14 -0.01252 0.00033 0.00000 0.00856 0.00850 -0.00402 D15 2.62457 0.00004 0.00000 0.02518 0.02507 2.64964 D16 1.87147 0.00012 0.00000 0.00003 0.00031 1.87178 D17 -2.61803 0.00033 0.00000 -0.01687 -0.01678 -2.63480 D18 0.01906 0.00004 0.00000 -0.00024 -0.00020 0.01886 D19 1.93458 -0.00024 0.00000 -0.02853 -0.02859 1.90599 D20 -1.19668 -0.00038 0.00000 -0.05417 -0.05416 -1.25084 D21 -0.00978 -0.00013 0.00000 -0.02791 -0.02789 -0.03767 D22 -3.14105 -0.00027 0.00000 -0.05355 -0.05346 3.08868 D23 -2.65400 -0.00026 0.00000 -0.04941 -0.04950 -2.70350 D24 0.49792 -0.00040 0.00000 -0.07505 -0.07507 0.42285 D25 -1.78515 -0.00002 0.00000 0.00600 0.00599 -1.77916 D26 1.18509 0.00019 0.00000 0.01261 0.01258 1.19768 D27 -0.00695 -0.00016 0.00000 -0.01587 -0.01593 -0.02288 D28 2.96329 0.00005 0.00000 -0.00925 -0.00933 2.95396 D29 2.71078 0.00019 0.00000 -0.00400 -0.00392 2.70686 D30 -0.60216 0.00040 0.00000 0.00262 0.00268 -0.59948 D31 -1.21876 0.00016 0.00000 0.04202 0.04213 -1.17663 D32 0.93201 0.00005 0.00000 0.05466 0.05475 0.98676 D33 2.92953 0.00088 0.00000 0.06716 0.06727 2.99679 D34 0.51157 0.00008 0.00000 0.03667 0.03664 0.54821 D35 2.66235 -0.00002 0.00000 0.04931 0.04926 2.71160 D36 -1.62332 0.00080 0.00000 0.06181 0.06178 -1.56155 D37 -3.03679 0.00029 0.00000 0.04936 0.04934 -2.98746 D38 -0.88602 0.00018 0.00000 0.06199 0.06195 -0.82407 D39 1.11150 0.00101 0.00000 0.07450 0.07447 1.18597 D40 1.03285 0.00029 0.00000 -0.02150 -0.02138 1.01147 D41 -1.19601 0.00000 0.00000 -0.02224 -0.02229 -1.21830 D42 2.97882 -0.00015 0.00000 -0.02564 -0.02571 2.95311 D43 -3.13193 0.00039 0.00000 -0.02102 -0.02083 3.13042 D44 0.92239 0.00010 0.00000 -0.02175 -0.02174 0.90066 D45 -1.18597 -0.00005 0.00000 -0.02516 -0.02515 -1.21112 D46 -1.06816 0.00045 0.00000 -0.02580 -0.02559 -1.09375 D47 2.98617 0.00016 0.00000 -0.02654 -0.02650 2.95967 D48 0.87781 0.00000 0.00000 -0.02994 -0.02992 0.84789 D49 -1.20475 -0.00021 0.00000 0.00810 0.00809 -1.19666 D50 1.73963 0.00054 0.00000 0.04120 0.04125 1.78087 D51 -2.93403 -0.00058 0.00000 -0.01434 -0.01445 -2.94848 D52 0.01034 0.00016 0.00000 0.01875 0.01871 0.02905 D53 0.60930 0.00002 0.00000 -0.00840 -0.00849 0.60081 D54 -2.72951 0.00076 0.00000 0.02470 0.02467 -2.70484 D55 -3.10443 -0.00008 0.00000 0.04909 0.04894 -3.05549 D56 -1.08185 -0.00039 0.00000 0.03590 0.03564 -1.04621 D57 1.08489 -0.00028 0.00000 0.04112 0.04086 1.12575 D58 1.44700 0.00006 0.00000 0.05381 0.05374 1.50075 D59 -2.81361 -0.00025 0.00000 0.04063 0.04045 -2.77316 D60 -0.64686 -0.00013 0.00000 0.04584 0.04566 -0.60120 D61 -1.31095 0.00058 0.00000 0.05886 0.05887 -1.25208 D62 0.71163 0.00027 0.00000 0.04567 0.04557 0.75720 D63 2.87837 0.00038 0.00000 0.05089 0.05079 2.92916 D64 -0.02239 0.00003 0.00000 0.02816 0.02814 0.00575 D65 3.10021 0.00044 0.00000 0.06173 0.06173 -3.12125 D66 -1.97890 0.00004 0.00000 0.03536 0.03548 -1.94342 D67 1.14371 0.00045 0.00000 0.06893 0.06906 1.21277 D68 2.64703 -0.00018 0.00000 0.04435 0.04429 2.69132 D69 -0.51355 0.00023 0.00000 0.07792 0.07787 -0.43567 D70 0.02472 0.00006 0.00000 -0.01295 -0.01290 0.01182 D71 -2.92066 -0.00067 0.00000 -0.04580 -0.04582 -2.96648 D72 2.99581 0.00021 0.00000 -0.00668 -0.00664 2.98917 D73 0.05043 -0.00051 0.00000 -0.03953 -0.03956 0.01087 D74 1.66355 0.00009 0.00000 -0.00017 -0.00023 1.66332 D75 -2.59854 0.00002 0.00000 -0.00150 -0.00144 -2.59998 D76 -0.53921 0.00024 0.00000 -0.00112 -0.00077 -0.53998 D77 0.09137 0.00015 0.00000 -0.05479 -0.05486 0.03651 D78 -2.05522 -0.00052 0.00000 -0.07547 -0.07538 -2.13061 D79 2.20685 -0.00012 0.00000 -0.07877 -0.07879 2.12806 D80 -1.98113 -0.00010 0.00000 -0.06616 -0.06622 -2.04735 D81 2.15546 -0.00076 0.00000 -0.08684 -0.08674 2.06872 D82 0.13435 -0.00037 0.00000 -0.09014 -0.09015 0.04420 D83 2.26458 -0.00014 0.00000 -0.05840 -0.05863 2.20595 D84 0.11799 -0.00081 0.00000 -0.07908 -0.07916 0.03883 D85 -1.90313 -0.00041 0.00000 -0.08238 -0.08256 -1.98569 D86 -1.39207 0.00036 0.00000 -0.01101 -0.01023 -1.40231 D87 -0.00429 0.00016 0.00000 0.04564 0.04544 0.04115 D88 3.12914 0.00027 0.00000 0.06591 0.06564 -3.08840 D89 1.99562 -0.00014 0.00000 0.06352 0.06389 2.05952 D90 -1.13510 -0.00029 0.00000 0.03653 0.03698 -1.09812 D91 0.01620 -0.00012 0.00000 -0.04564 -0.04558 -0.02938 D92 -3.11040 -0.00044 0.00000 -0.07218 -0.07208 3.10071 Item Value Threshold Converged? Maximum Force 0.003853 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.148208 0.001800 NO RMS Displacement 0.027416 0.001200 NO Predicted change in Energy=-6.373346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275714 -0.687685 0.697983 2 6 0 0.608737 0.136601 2.491550 3 6 0 1.263029 1.789297 0.446027 4 6 0 0.034746 0.186883 -0.364876 5 1 0 0.199105 -1.651893 0.895851 6 1 0 0.793648 0.023059 -1.133474 7 6 0 1.899726 0.055829 1.968742 8 1 0 2.579663 -0.753594 2.271862 9 6 0 2.234746 0.902777 0.909177 10 1 0 3.177552 0.762155 0.360678 11 1 0 1.411866 2.345009 -0.493891 12 1 0 0.247628 -0.625891 3.200992 13 6 0 0.298726 2.387650 1.407428 14 1 0 0.787502 3.304685 1.841233 15 1 0 -0.616862 2.747512 0.864099 16 6 0 -0.090634 1.450989 2.540898 17 1 0 -1.204621 1.301264 2.549739 18 1 0 0.166213 1.932632 3.525517 19 6 0 -1.713654 -0.476606 1.027788 20 6 0 -1.203428 0.953385 -0.670269 21 8 0 -2.230194 0.544040 0.204282 22 8 0 -2.499610 -0.984360 1.810036 23 8 0 -1.506177 1.808507 -1.484882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.163004 0.000000 3 C 2.926884 2.709920 0.000000 4 C 1.411001 2.913961 2.175770 0.000000 5 H 1.092841 2.431617 3.629885 2.235519 0.000000 6 H 2.236722 3.631513 2.415521 1.092481 2.697612 7 C 2.626819 1.395172 2.393524 2.990167 2.638090 8 H 3.261076 2.173767 3.396100 3.783318 2.892647 9 C 2.979359 2.394752 1.394511 2.641159 3.266551 10 H 3.760433 3.395696 2.174329 3.276370 3.871071 11 H 3.669567 3.799335 1.102005 2.563321 4.401977 12 H 2.557882 1.102317 3.801842 3.663515 2.523630 13 C 3.207956 2.517668 1.487346 2.837979 4.073026 14 H 4.286778 3.239078 2.114031 3.892846 5.080120 15 H 3.456090 3.311728 2.151035 2.914068 4.474547 16 C 2.829226 1.489688 2.517010 3.171310 3.523919 17 H 2.871896 2.155943 3.279188 3.357508 3.664277 18 H 3.880246 2.119113 3.272126 4.266156 4.445789 19 C 1.490301 2.812849 3.785948 2.331659 2.248855 20 C 2.329351 3.734726 2.833421 1.487906 3.347731 21 O 2.362389 3.668396 3.716411 2.362510 3.346921 22 O 2.504076 3.373846 4.869409 3.539070 2.926499 23 O 3.536936 4.804180 3.375986 2.501704 4.533238 6 7 8 9 10 6 H 0.000000 7 C 3.293665 0.000000 8 H 3.922927 1.099709 0.000000 9 C 2.650111 1.397225 2.172428 0.000000 10 H 2.908909 2.172006 2.511492 1.099777 0.000000 11 H 2.486506 3.397487 4.314450 2.173883 2.520588 12 H 4.416659 2.170855 2.513559 3.396746 4.310280 13 C 3.506055 2.883690 3.977101 2.490237 3.467789 14 H 4.429220 3.436331 4.457231 2.955065 3.790626 15 H 3.660940 3.846896 4.945433 3.396579 4.311920 16 C 4.040043 2.497072 3.473190 2.893172 3.988596 17 H 4.380976 3.394942 4.315143 3.831381 4.928090 18 H 5.074086 2.991823 3.822591 3.490654 4.522653 19 C 3.347728 3.771656 4.478506 4.184092 5.089544 20 C 2.251306 4.171277 5.087405 3.783947 4.504710 21 O 3.347333 4.517511 5.393836 4.534453 5.414403 22 O 4.530419 4.523421 5.105443 5.175613 6.114011 23 O 2.932662 5.157478 6.113230 4.532811 5.141815 11 12 13 14 15 11 H 0.000000 12 H 4.881994 0.000000 13 C 2.203614 3.507266 0.000000 14 H 2.600695 4.194024 1.126074 0.000000 15 H 2.474245 4.193836 1.123836 1.799298 0.000000 16 C 3.502389 2.205352 1.521082 2.167220 2.183928 17 H 4.147179 2.499416 2.178339 2.912770 2.297493 18 H 4.228162 2.580307 2.170462 2.259500 2.891432 19 C 4.477264 2.931165 3.521045 4.606043 3.409499 20 C 2.967742 4.425645 2.937755 3.974929 2.432537 21 O 4.122565 4.060617 3.352894 4.405368 2.809535 22 O 5.629603 3.100093 4.400367 5.403887 4.285604 23 O 3.128079 5.564130 3.458112 4.308429 2.681478 16 17 18 19 20 16 C 0.000000 17 H 1.124038 0.000000 18 H 1.125800 1.797207 0.000000 19 C 2.939272 2.395051 3.946768 0.000000 20 C 3.434751 3.238745 4.521002 2.277850 0.000000 21 O 3.295459 2.669524 4.324530 1.409501 1.409486 22 O 3.502606 2.729145 4.307938 1.219612 3.403947 23 O 4.282346 4.077549 5.283597 3.402690 1.219215 21 22 23 21 O 0.000000 22 O 2.233167 0.000000 23 O 2.230775 4.432099 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304291 0.719909 -1.090364 2 6 0 -1.319502 1.375748 0.179185 3 6 0 -1.417478 -1.330970 0.091184 4 6 0 0.277567 -0.690652 -1.113303 5 1 0 -0.040295 1.381831 -1.888750 6 1 0 -0.093804 -1.314945 -1.929303 7 6 0 -2.282188 0.779239 -0.635626 8 1 0 -2.879392 1.382525 -1.334735 9 6 0 -2.327853 -0.616305 -0.686718 10 1 0 -2.953926 -1.125913 -1.433605 11 1 0 -1.290057 -2.416652 -0.048364 12 1 0 -1.131545 2.460029 0.115089 13 6 0 -1.005562 -0.794648 1.415904 14 1 0 -1.769294 -1.141675 2.167122 15 1 0 -0.027112 -1.249300 1.730441 16 6 0 -0.923371 0.723611 1.458626 17 1 0 0.112034 1.043825 1.756723 18 1 0 -1.611628 1.110353 2.261220 19 6 0 1.451918 1.118250 -0.227072 20 6 0 1.390762 -1.158716 -0.244062 21 8 0 2.062231 -0.041392 0.292006 22 8 0 1.955880 2.180664 0.096583 23 8 0 1.831078 -2.249630 0.076115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214743 0.8814728 0.6762741 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7020801609 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004109 0.000321 -0.002623 Ang= -0.56 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) = -0.502964957487E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451137 0.000398967 -0.000693139 2 6 0.000553980 -0.000630128 0.000043345 3 6 0.001148472 -0.001155787 -0.000902630 4 6 0.000050452 0.000384746 0.001979109 5 1 0.000032905 0.000243009 -0.000006165 6 1 -0.000491526 -0.000244740 -0.000145836 7 6 0.000189675 0.000775701 -0.000194084 8 1 -0.000231403 0.000018241 -0.000262660 9 6 0.000103540 -0.000312867 0.000400434 10 1 -0.000307063 0.000006242 0.000075521 11 1 0.000296123 -0.000055629 -0.000135200 12 1 -0.000208146 -0.000105748 -0.000059201 13 6 -0.000589695 0.001353955 0.000499556 14 1 0.000070784 0.000486804 0.000082512 15 1 -0.000528841 -0.000446624 0.000332000 16 6 -0.000526184 -0.000123371 0.000241585 17 1 -0.000090604 -0.000146164 0.000038236 18 1 0.000384981 0.000160985 0.000097323 19 6 0.001766003 0.000156754 -0.001496155 20 6 0.000633073 -0.002117680 0.000357443 21 8 0.000467643 -0.000943232 0.000127085 22 8 -0.000863024 -0.000451767 0.001670022 23 8 -0.000410010 0.002748335 -0.002049103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748335 RMS 0.000795976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003398512 RMS 0.000400940 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 46 49 50 51 52 54 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08873 0.00104 0.00452 0.00855 0.01274 Eigenvalues --- 0.01469 0.01853 0.02073 0.02418 0.02587 Eigenvalues --- 0.02697 0.03190 0.03253 0.03512 0.03879 Eigenvalues --- 0.04647 0.04817 0.05359 0.05485 0.05995 Eigenvalues --- 0.06812 0.06944 0.07212 0.07471 0.07717 Eigenvalues --- 0.08193 0.08544 0.10348 0.10569 0.11125 Eigenvalues --- 0.11373 0.12036 0.13265 0.15374 0.15700 Eigenvalues --- 0.16077 0.16370 0.20512 0.21930 0.25011 Eigenvalues --- 0.27390 0.30600 0.31894 0.33118 0.33588 Eigenvalues --- 0.34238 0.34306 0.34327 0.34454 0.34563 Eigenvalues --- 0.35217 0.35778 0.35828 0.36342 0.39020 Eigenvalues --- 0.40273 0.43130 0.51971 0.54711 0.69712 Eigenvalues --- 0.85216 0.94240 1.067061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D36 D15 D30 1 0.51895 0.51265 -0.16850 0.15555 0.15172 R2 D17 D23 D29 D60 1 -0.14435 -0.14424 -0.13667 0.13570 0.13541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15908 0.51895 -0.00007 -0.08873 2 R2 -0.01237 -0.14435 -0.00032 0.00104 3 R3 0.00866 -0.00346 -0.00016 0.00452 4 R4 -0.00872 0.03700 -0.00073 0.00855 5 R5 0.04968 -0.09569 -0.00001 0.01274 6 R6 0.00666 -0.00469 -0.00009 0.01469 7 R7 -0.00223 -0.00901 -0.00003 0.01853 8 R8 -0.14420 0.51265 0.00012 0.02073 9 R9 0.03293 -0.10533 0.00010 0.02418 10 R10 0.00670 -0.00064 -0.00020 0.02587 11 R11 0.02389 0.00720 0.00009 0.02697 12 R12 0.00872 -0.00676 -0.00001 0.03190 13 R13 0.00067 0.03476 0.00013 0.03253 14 R14 0.00117 -0.00226 -0.00031 0.03512 15 R15 -0.02424 0.09821 0.00011 0.03879 16 R16 0.00116 0.00399 0.00003 0.04647 17 R17 0.00354 0.00146 0.00007 0.04817 18 R18 0.00958 0.00885 -0.00013 0.05359 19 R19 -0.01298 0.00148 -0.00024 0.05485 20 R20 0.35852 0.01978 -0.00011 0.05995 21 R21 0.00382 0.00838 0.00007 0.06812 22 R22 0.00392 -0.00438 -0.00023 0.06944 23 R23 -0.00875 -0.00076 0.00003 0.07212 24 R24 -0.01079 -0.04568 0.00000 0.07471 25 R25 -0.01129 0.02217 0.00021 0.07717 26 R26 -0.00342 0.02190 -0.00005 0.08193 27 A1 -0.04435 0.00517 -0.00027 0.08544 28 A2 0.06124 -0.08615 -0.00026 0.10348 29 A3 0.05151 -0.04773 0.00015 0.10569 30 A4 -0.01162 0.04243 -0.00018 0.11125 31 A5 0.01753 0.02094 0.00017 0.11373 32 A6 -0.04367 0.00369 -0.00025 0.12036 33 A7 0.03163 -0.08055 0.00014 0.13265 34 A8 -0.00373 -0.01744 -0.00014 0.15374 35 A9 -0.00075 -0.04684 -0.00002 0.15700 36 A10 0.02517 0.00088 0.00014 0.16077 37 A11 -0.07106 0.04413 0.00085 0.16370 38 A12 0.03440 0.01300 0.00036 0.20512 39 A13 0.00053 -0.06359 0.00077 0.21930 40 A14 0.06846 -0.02928 -0.00022 0.25011 41 A15 0.01986 -0.04379 -0.00060 0.27390 42 A16 -0.00836 0.03225 0.00052 0.30600 43 A17 -0.02140 0.03537 0.00142 0.31894 44 A18 -0.00508 -0.01293 -0.00099 0.33118 45 A19 0.08340 -0.02476 -0.00015 0.33588 46 A20 -0.01848 0.03515 0.00013 0.34238 47 A21 -0.01377 0.01697 0.00006 0.34306 48 A22 0.00730 -0.06839 -0.00008 0.34327 49 A23 0.01878 -0.06252 -0.00027 0.34454 50 A24 -0.02160 0.02535 0.00020 0.34563 51 A25 -0.02553 0.00979 0.00028 0.35217 52 A26 0.01808 0.01793 0.00016 0.35778 53 A27 0.01247 -0.02503 -0.00002 0.35828 54 A28 -0.00320 0.01812 0.00135 0.36342 55 A29 -0.00555 0.02036 0.00030 0.39020 56 A30 0.01037 -0.03824 -0.00048 0.40273 57 A31 0.01031 -0.00593 -0.00098 0.43130 58 A32 0.02024 -0.01182 0.00068 0.51971 59 A33 -0.05536 0.02199 -0.00026 0.54711 60 A34 -0.01360 -0.00641 0.00007 0.69712 61 A35 0.02172 -0.02514 0.00329 0.85216 62 A36 0.01906 0.02409 0.00241 0.94240 63 A37 -0.04523 0.01701 -0.00012 1.06706 64 A38 0.07508 0.01171 0.000001000.00000 65 A39 0.06320 0.00167 0.000001000.00000 66 A40 0.05435 -0.01660 0.000001000.00000 67 A41 0.05991 0.00047 0.000001000.00000 68 A42 0.08222 0.03488 0.000001000.00000 69 A43 -0.36612 -0.03524 0.000001000.00000 70 A44 -0.01312 -0.00506 0.000001000.00000 71 A45 0.02402 0.01033 0.000001000.00000 72 A46 -0.01110 -0.00524 0.000001000.00000 73 A47 0.00259 -0.00783 0.000001000.00000 74 A48 0.00524 0.00005 0.000001000.00000 75 A49 -0.00788 0.00791 0.000001000.00000 76 A50 0.00709 -0.02419 0.000001000.00000 77 A51 -0.00928 0.02576 0.000001000.00000 78 D1 0.03779 -0.00731 0.000001000.00000 79 D2 0.00672 0.00929 0.000001000.00000 80 D3 -0.02804 0.01207 0.000001000.00000 81 D4 0.03863 0.00494 0.000001000.00000 82 D5 0.00756 0.02154 0.000001000.00000 83 D6 -0.02719 0.02432 0.000001000.00000 84 D7 0.01121 -0.01268 0.000001000.00000 85 D8 -0.01986 0.00393 0.000001000.00000 86 D9 -0.05462 0.00670 0.000001000.00000 87 D10 -0.01345 -0.00718 0.000001000.00000 88 D11 0.05518 -0.10131 0.000001000.00000 89 D12 -0.06285 0.06617 0.000001000.00000 90 D13 -0.05272 0.08220 0.000001000.00000 91 D14 0.01591 -0.01193 0.000001000.00000 92 D15 -0.10212 0.15555 0.000001000.00000 93 D16 0.03369 -0.05011 0.000001000.00000 94 D17 0.10232 -0.14424 0.000001000.00000 95 D18 -0.01571 0.02324 0.000001000.00000 96 D19 -0.00988 -0.00716 0.000001000.00000 97 D20 -0.02685 -0.00490 0.000001000.00000 98 D21 0.01310 -0.00027 0.000001000.00000 99 D22 -0.00387 0.00199 0.000001000.00000 100 D23 0.08376 -0.13667 0.000001000.00000 101 D24 0.06679 -0.13442 0.000001000.00000 102 D25 -0.03228 0.04064 0.000001000.00000 103 D26 0.00332 0.05666 0.000001000.00000 104 D27 -0.01365 -0.02815 0.000001000.00000 105 D28 0.02195 -0.01213 0.000001000.00000 106 D29 -0.03765 0.13570 0.000001000.00000 107 D30 -0.00204 0.15172 0.000001000.00000 108 D31 -0.03175 -0.01677 0.000001000.00000 109 D32 0.15166 -0.00620 0.000001000.00000 110 D33 -0.21974 -0.05642 0.000001000.00000 111 D34 -0.01365 -0.12885 0.000001000.00000 112 D35 0.16975 -0.11828 0.000001000.00000 113 D36 -0.20165 -0.16850 0.000001000.00000 114 D37 -0.03730 0.02473 0.000001000.00000 115 D38 0.14611 0.03530 0.000001000.00000 116 D39 -0.22529 -0.01492 0.000001000.00000 117 D40 -0.00159 0.01578 0.000001000.00000 118 D41 -0.00284 0.00973 0.000001000.00000 119 D42 0.01630 0.00157 0.000001000.00000 120 D43 -0.00060 0.03293 0.000001000.00000 121 D44 -0.00185 0.02688 0.000001000.00000 122 D45 0.01729 0.01872 0.000001000.00000 123 D46 0.01710 0.00112 0.000001000.00000 124 D47 0.01585 -0.00493 0.000001000.00000 125 D48 0.03499 -0.01309 0.000001000.00000 126 D49 0.07100 -0.04232 0.000001000.00000 127 D50 0.08316 -0.04435 0.000001000.00000 128 D51 -0.00831 0.02579 0.000001000.00000 129 D52 0.00384 0.02377 0.000001000.00000 130 D53 0.09054 -0.12456 0.000001000.00000 131 D54 0.10270 -0.12658 0.000001000.00000 132 D55 -0.09290 0.02142 0.000001000.00000 133 D56 -0.09292 0.00451 0.000001000.00000 134 D57 -0.09315 0.04347 0.000001000.00000 135 D58 -0.09978 0.11336 0.000001000.00000 136 D59 -0.09980 0.09645 0.000001000.00000 137 D60 -0.10003 0.13541 0.000001000.00000 138 D61 -0.00500 -0.03963 0.000001000.00000 139 D62 -0.00502 -0.05653 0.000001000.00000 140 D63 -0.00526 -0.01758 0.000001000.00000 141 D64 0.01373 -0.03951 0.000001000.00000 142 D65 0.01885 -0.05211 0.000001000.00000 143 D66 -0.08026 0.00695 0.000001000.00000 144 D67 -0.07514 -0.00565 0.000001000.00000 145 D68 -0.09568 0.12048 0.000001000.00000 146 D69 -0.09056 0.10788 0.000001000.00000 147 D70 -0.01295 -0.02488 0.000001000.00000 148 D71 -0.02350 -0.02857 0.000001000.00000 149 D72 0.01881 -0.00551 0.000001000.00000 150 D73 0.00826 -0.00920 0.000001000.00000 151 D74 -0.03913 0.04171 0.000001000.00000 152 D75 -0.02434 0.02532 0.000001000.00000 153 D76 0.00372 0.00441 0.000001000.00000 154 D77 0.05005 -0.01013 0.000001000.00000 155 D78 -0.13438 -0.02129 0.000001000.00000 156 D79 0.22569 0.00087 0.000001000.00000 157 D80 0.05740 0.00075 0.000001000.00000 158 D81 -0.12703 -0.01041 0.000001000.00000 159 D82 0.23304 0.01175 0.000001000.00000 160 D83 0.05030 0.00953 0.000001000.00000 161 D84 -0.13413 -0.00163 0.000001000.00000 162 D85 0.22594 0.02053 0.000001000.00000 163 D86 0.09819 -0.09249 0.000001000.00000 164 D87 -0.00467 -0.02573 0.000001000.00000 165 D88 0.00838 -0.02766 0.000001000.00000 166 D89 0.01769 -0.01379 0.000001000.00000 167 D90 -0.00016 -0.01140 0.000001000.00000 168 D91 -0.00562 0.03968 0.000001000.00000 169 D92 -0.00955 0.04957 0.000001000.00000 RFO step: Lambda0=5.583231048D-08 Lambda=-2.11346900D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02144614 RMS(Int)= 0.00021686 Iteration 2 RMS(Cart)= 0.00025185 RMS(Int)= 0.00007023 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08748 0.00016 0.00000 0.00994 0.01000 4.09748 R2 2.66641 -0.00051 0.00000 -0.00191 -0.00189 2.66451 R3 2.06517 -0.00020 0.00000 -0.00043 -0.00043 2.06473 R4 2.81626 -0.00127 0.00000 -0.00473 -0.00478 2.81148 R5 2.63649 -0.00010 0.00000 -0.00128 -0.00130 2.63519 R6 2.08308 0.00010 0.00000 0.00016 0.00016 2.08323 R7 2.81510 0.00027 0.00000 0.00052 0.00067 2.81577 R8 4.11161 -0.00001 0.00000 -0.00755 -0.00753 4.10408 R9 2.63524 -0.00021 0.00000 -0.00061 -0.00063 2.63461 R10 2.08249 0.00013 0.00000 0.00046 0.00046 2.08294 R11 2.81068 0.00178 0.00000 0.00370 0.00371 2.81439 R12 2.06449 -0.00020 0.00000 -0.00015 -0.00015 2.06434 R13 2.81173 -0.00018 0.00000 0.00011 0.00011 2.81184 R14 2.07815 -0.00023 0.00000 -0.00035 -0.00035 2.07780 R15 2.64037 -0.00065 0.00000 -0.00141 -0.00145 2.63893 R16 2.07828 -0.00030 0.00000 -0.00073 -0.00073 2.07755 R17 2.12797 0.00046 0.00000 0.00024 0.00024 2.12821 R18 2.12374 0.00015 0.00000 0.00071 0.00077 2.12452 R19 2.87443 0.00029 0.00000 0.00389 0.00401 2.87844 R20 8.09862 0.00013 0.00000 -0.18089 -0.18106 7.91756 R21 2.12412 0.00011 0.00000 0.00052 0.00052 2.12465 R22 2.12745 0.00024 0.00000 -0.00093 -0.00093 2.12652 R23 2.66357 0.00000 0.00000 0.00005 0.00007 2.66364 R24 2.30473 0.00175 0.00000 0.00191 0.00200 2.30673 R25 2.66354 0.00040 0.00000 0.00083 0.00087 2.66441 R26 2.30398 0.00340 0.00000 0.00337 0.00337 2.30735 A1 1.87385 0.00008 0.00000 0.00161 0.00138 1.87523 A2 1.57923 -0.00012 0.00000 -0.01463 -0.01455 1.56468 A3 1.72850 -0.00015 0.00000 0.00849 0.00863 1.73714 A4 2.19895 -0.00017 0.00000 0.00066 0.00068 2.19963 A5 1.86628 0.00028 0.00000 0.00120 0.00118 1.86747 A6 2.09915 -0.00002 0.00000 0.00152 0.00149 2.10063 A7 1.61639 -0.00004 0.00000 0.00119 0.00110 1.61749 A8 1.70733 0.00000 0.00000 -0.00300 -0.00298 1.70435 A9 1.74339 0.00004 0.00000 -0.00158 -0.00149 1.74190 A10 2.09931 0.00010 0.00000 0.00218 0.00218 2.10149 A11 2.09199 0.00005 0.00000 -0.00128 -0.00136 2.09063 A12 2.02106 -0.00014 0.00000 0.00044 0.00050 2.02156 A13 1.61977 0.00007 0.00000 -0.00106 -0.00116 1.61862 A14 1.70092 -0.00007 0.00000 0.00207 0.00213 1.70305 A15 1.74283 -0.00005 0.00000 -0.00274 -0.00269 1.74014 A16 2.10568 -0.00013 0.00000 -0.00261 -0.00261 2.10307 A17 2.08615 -0.00005 0.00000 0.00348 0.00346 2.08961 A18 2.02196 0.00020 0.00000 -0.00021 -0.00020 2.02176 A19 1.87545 0.00005 0.00000 -0.00012 -0.00023 1.87522 A20 2.20167 -0.00018 0.00000 -0.00195 -0.00193 2.19973 A21 1.86587 0.00046 0.00000 0.00178 0.00172 1.86760 A22 1.55129 0.00010 0.00000 0.00915 0.00916 1.56045 A23 1.73845 -0.00003 0.00000 -0.00052 -0.00040 1.73805 A24 2.10705 -0.00036 0.00000 -0.00466 -0.00468 2.10237 A25 2.10766 -0.00012 0.00000 -0.00038 -0.00037 2.10729 A26 2.06116 0.00028 0.00000 0.00101 0.00097 2.06213 A27 2.10242 -0.00018 0.00000 -0.00129 -0.00128 2.10114 A28 2.06024 0.00008 0.00000 0.00094 0.00090 2.06114 A29 2.10948 -0.00009 0.00000 -0.00168 -0.00167 2.10781 A30 2.10163 -0.00001 0.00000 -0.00020 -0.00019 2.10144 A31 1.87048 0.00012 0.00000 0.00324 0.00326 1.87373 A32 1.92252 0.00046 0.00000 0.00050 0.00061 1.92313 A33 1.98220 -0.00046 0.00000 -0.00012 -0.00037 1.98184 A34 1.85366 0.00002 0.00000 0.00085 0.00074 1.85440 A35 1.90235 0.00017 0.00000 0.00255 0.00267 1.90502 A36 1.92719 -0.00028 0.00000 -0.00658 -0.00649 1.92070 A37 1.54316 0.00005 0.00000 0.03786 0.03799 1.58115 A38 1.98064 0.00004 0.00000 -0.00061 -0.00079 1.97985 A39 1.92624 -0.00012 0.00000 -0.00305 -0.00295 1.92329 A40 1.87480 0.00000 0.00000 0.00011 0.00012 1.87492 A41 1.91939 0.00006 0.00000 0.00092 0.00094 1.92032 A42 1.90697 -0.00008 0.00000 0.00236 0.00244 1.90942 A43 1.85065 0.00011 0.00000 0.00039 0.00036 1.85101 A44 1.90377 -0.00025 0.00000 -0.00073 -0.00083 1.90295 A45 2.35289 -0.00009 0.00000 -0.00030 -0.00021 2.35268 A46 2.02644 0.00034 0.00000 0.00108 0.00108 2.02751 A47 1.90629 -0.00096 0.00000 -0.00374 -0.00378 1.90252 A48 2.35334 0.00012 0.00000 0.00030 0.00029 2.35363 A49 2.02347 0.00084 0.00000 0.00358 0.00357 2.02704 A50 1.88163 0.00047 0.00000 0.00225 0.00224 1.88387 A51 0.66452 0.00028 0.00000 0.01724 0.01717 0.68169 D1 -1.06303 0.00028 0.00000 0.02406 0.02401 -1.03903 D2 3.10743 0.00019 0.00000 0.02202 0.02199 3.12941 D3 1.04749 0.00033 0.00000 0.02277 0.02263 1.07012 D4 1.17443 0.00007 0.00000 0.01926 0.01927 1.19370 D5 -0.93829 -0.00002 0.00000 0.01723 0.01725 -0.92104 D6 -2.99823 0.00012 0.00000 0.01797 0.01790 -2.98034 D7 -3.00067 0.00001 0.00000 0.01892 0.01886 -2.98181 D8 1.16979 -0.00008 0.00000 0.01689 0.01684 1.18663 D9 -0.89015 0.00006 0.00000 0.01763 0.01748 -0.87267 D10 0.03051 -0.00001 0.00000 -0.02715 -0.02714 0.00337 D11 1.80711 0.00007 0.00000 -0.01604 -0.01610 1.79101 D12 -1.82241 -0.00019 0.00000 -0.02726 -0.02732 -1.84974 D13 -1.78062 0.00016 0.00000 -0.00930 -0.00924 -1.78986 D14 -0.00402 0.00025 0.00000 0.00181 0.00180 -0.00222 D15 2.64964 -0.00002 0.00000 -0.00940 -0.00942 2.64022 D16 1.87178 -0.00004 0.00000 -0.01649 -0.01640 1.85539 D17 -2.63480 0.00004 0.00000 -0.00538 -0.00535 -2.64015 D18 0.01886 -0.00022 0.00000 -0.01659 -0.01657 0.00228 D19 1.90599 0.00033 0.00000 0.02559 0.02539 1.93139 D20 -1.25084 0.00039 0.00000 0.02971 0.02950 -1.22135 D21 -0.03767 0.00023 0.00000 0.02019 0.02016 -0.01751 D22 3.08868 0.00029 0.00000 0.02431 0.02426 3.11295 D23 -2.70350 0.00010 0.00000 0.01379 0.01378 -2.68972 D24 0.42285 0.00016 0.00000 0.01791 0.01788 0.44073 D25 -1.77916 0.00006 0.00000 0.00605 0.00607 -1.77309 D26 1.19768 -0.00012 0.00000 0.00139 0.00141 1.19908 D27 -0.02288 0.00005 0.00000 0.00360 0.00359 -0.01929 D28 2.95396 -0.00013 0.00000 -0.00106 -0.00107 2.95289 D29 2.70686 0.00003 0.00000 0.00740 0.00739 2.71426 D30 -0.59948 -0.00015 0.00000 0.00275 0.00273 -0.59676 D31 -1.17663 0.00005 0.00000 0.02183 0.02193 -1.15471 D32 0.98676 0.00006 0.00000 0.02024 0.02030 1.00706 D33 2.99679 0.00012 0.00000 0.01918 0.01926 3.01606 D34 0.54821 0.00003 0.00000 0.02194 0.02197 0.57018 D35 2.71160 0.00004 0.00000 0.02035 0.02034 2.73194 D36 -1.56155 0.00011 0.00000 0.01928 0.01930 -1.54224 D37 -2.98746 0.00007 0.00000 0.02601 0.02601 -2.96145 D38 -0.82407 0.00008 0.00000 0.02441 0.02438 -0.79968 D39 1.18597 0.00015 0.00000 0.02335 0.02335 1.20932 D40 1.01147 -0.00014 0.00000 0.02188 0.02190 1.03337 D41 -1.21830 0.00001 0.00000 0.02049 0.02049 -1.19781 D42 2.95311 0.00037 0.00000 0.02357 0.02356 2.97666 D43 3.13042 -0.00027 0.00000 0.01931 0.01933 -3.13344 D44 0.90066 -0.00012 0.00000 0.01792 0.01791 0.91857 D45 -1.21112 0.00024 0.00000 0.02100 0.02098 -1.19014 D46 -1.09375 -0.00009 0.00000 0.01899 0.01904 -1.07471 D47 2.95967 0.00006 0.00000 0.01760 0.01762 2.97729 D48 0.84789 0.00041 0.00000 0.02068 0.02069 0.86858 D49 -1.19666 0.00013 0.00000 0.00254 0.00256 -1.19410 D50 1.78087 -0.00004 0.00000 -0.00394 -0.00392 1.77695 D51 -2.94848 0.00020 0.00000 0.00117 0.00117 -2.94731 D52 0.02905 0.00002 0.00000 -0.00531 -0.00531 0.02374 D53 0.60081 0.00011 0.00000 -0.00065 -0.00063 0.60018 D54 -2.70484 -0.00007 0.00000 -0.00713 -0.00712 -2.71196 D55 -3.05549 0.00009 0.00000 0.02967 0.02958 -3.02591 D56 -1.04621 0.00042 0.00000 0.03272 0.03257 -1.01364 D57 1.12575 0.00008 0.00000 0.02433 0.02421 1.14996 D58 1.50075 0.00006 0.00000 0.03165 0.03165 1.53240 D59 -2.77316 0.00038 0.00000 0.03470 0.03464 -2.73852 D60 -0.60120 0.00004 0.00000 0.02631 0.02628 -0.57492 D61 -1.25208 0.00004 0.00000 0.03052 0.03053 -1.22155 D62 0.75720 0.00037 0.00000 0.03356 0.03351 0.79071 D63 2.92916 0.00003 0.00000 0.02517 0.02515 2.95431 D64 0.00575 0.00015 0.00000 0.00794 0.00789 0.01364 D65 -3.12125 -0.00010 0.00000 -0.00547 -0.00550 -3.12675 D66 -1.94342 -0.00003 0.00000 0.00774 0.00777 -1.93565 D67 1.21277 -0.00029 0.00000 -0.00568 -0.00562 1.20715 D68 2.69132 -0.00005 0.00000 -0.00176 -0.00180 2.68952 D69 -0.43567 -0.00031 0.00000 -0.01518 -0.01519 -0.45086 D70 0.01182 -0.00007 0.00000 -0.01343 -0.01342 -0.00160 D71 -2.96648 0.00011 0.00000 -0.00683 -0.00681 -2.97330 D72 2.98917 -0.00025 0.00000 -0.01798 -0.01798 2.97119 D73 0.01087 -0.00006 0.00000 -0.01138 -0.01137 -0.00051 D74 1.66332 -0.00035 0.00000 0.00382 0.00392 1.66724 D75 -2.59998 0.00003 0.00000 0.00835 0.00847 -2.59151 D76 -0.53998 0.00010 0.00000 0.00840 0.00865 -0.53133 D77 0.03651 -0.00008 0.00000 -0.03412 -0.03411 0.00241 D78 -2.13061 0.00000 0.00000 -0.03037 -0.03037 -2.16098 D79 2.12806 -0.00011 0.00000 -0.03272 -0.03275 2.09531 D80 -2.04735 -0.00006 0.00000 -0.03992 -0.03986 -2.08721 D81 2.06872 0.00003 0.00000 -0.03617 -0.03612 2.03260 D82 0.04420 -0.00009 0.00000 -0.03852 -0.03850 0.00570 D83 2.20595 -0.00003 0.00000 -0.03870 -0.03862 2.16733 D84 0.03883 0.00006 0.00000 -0.03495 -0.03488 0.00394 D85 -1.98569 -0.00006 0.00000 -0.03730 -0.03726 -2.02295 D86 -1.40231 0.00008 0.00000 -0.00565 -0.00577 -1.40808 D87 0.04115 -0.00012 0.00000 -0.01510 -0.01512 0.02604 D88 -3.08840 -0.00017 0.00000 -0.01835 -0.01835 -3.10675 D89 2.05952 -0.00013 0.00000 -0.01515 -0.01522 2.04430 D90 -1.09812 -0.00007 0.00000 -0.01083 -0.01091 -1.10903 D91 -0.02938 -0.00001 0.00000 0.00474 0.00478 -0.02460 D92 3.10071 0.00019 0.00000 0.01530 0.01533 3.11604 Item Value Threshold Converged? Maximum Force 0.003399 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.097195 0.001800 NO RMS Displacement 0.021418 0.001200 NO Predicted change in Energy=-1.132674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284989 -0.680569 0.700609 2 6 0 0.619076 0.129924 2.497069 3 6 0 1.255079 1.790526 0.450839 4 6 0 0.041921 0.184057 -0.364120 5 1 0 0.180568 -1.646554 0.910194 6 1 0 0.806648 0.007283 -1.123914 7 6 0 1.904994 0.053230 1.963103 8 1 0 2.584728 -0.762178 2.249499 9 6 0 2.233111 0.909263 0.909704 10 1 0 3.174238 0.776292 0.357202 11 1 0 1.402676 2.351148 -0.486640 12 1 0 0.260631 -0.638667 3.201391 13 6 0 0.280826 2.378017 1.411947 14 1 0 0.744106 3.316071 1.828778 15 1 0 -0.650800 2.700554 0.871604 16 6 0 -0.078560 1.445002 2.561066 17 1 0 -1.191808 1.292371 2.599336 18 1 0 0.202999 1.928675 3.537335 19 6 0 -1.719505 -0.451738 1.021961 20 6 0 -1.190130 0.948796 -0.697681 21 8 0 -2.226296 0.552430 0.172489 22 8 0 -2.509982 -0.932927 1.817975 23 8 0 -1.477537 1.801239 -1.523254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168294 0.000000 3 C 2.922415 2.710933 0.000000 4 C 1.409998 2.919322 2.171786 0.000000 5 H 1.092611 2.422052 3.630304 2.234779 0.000000 6 H 2.234658 3.627911 2.420928 1.092402 2.695320 7 C 2.632182 1.394485 2.393226 2.983978 2.640365 8 H 3.262054 2.172769 3.394030 3.767258 2.890648 9 C 2.985317 2.394202 1.394177 2.636260 3.277977 10 H 3.769168 3.394949 2.172697 3.268403 3.890764 11 H 3.667299 3.801366 1.102247 2.561826 4.407530 12 H 2.559955 1.102399 3.802032 3.665730 2.504362 13 C 3.190783 2.519092 1.489310 2.832834 4.056967 14 H 4.278427 3.257880 2.118277 3.887336 5.078290 15 H 3.405151 3.295886 2.153501 2.887843 4.426061 16 C 2.832308 1.490041 2.520127 3.187666 3.514292 17 H 2.884437 2.154309 3.294155 3.395956 3.657035 18 H 3.885010 2.119146 3.263804 4.276797 4.436737 19 C 1.487773 2.825462 3.768565 2.329824 2.247300 20 C 2.330091 3.761676 2.829604 1.487964 3.346628 21 O 2.359633 3.698421 3.705447 2.359757 3.342564 22 O 2.502555 3.373695 4.843753 3.538559 2.927865 23 O 3.539365 4.832398 3.371105 2.503522 4.534122 6 7 8 9 10 6 H 0.000000 7 C 3.276911 0.000000 8 H 3.890186 1.099523 0.000000 9 C 2.642719 1.396460 2.170806 0.000000 10 H 2.896646 2.170879 2.509023 1.099391 0.000000 11 H 2.501014 3.396173 4.310046 2.172195 2.516083 12 H 4.407226 2.171637 2.514514 3.396850 4.310525 13 C 3.511047 2.889001 3.983752 2.494174 3.471288 14 H 4.435130 3.465810 4.494108 2.975661 3.810716 15 H 3.655127 3.838200 4.935357 3.395161 4.312576 16 C 4.053357 2.495811 3.473013 2.890992 3.985584 17 H 4.416771 3.395652 4.313443 3.838190 4.935166 18 H 5.077734 2.981994 3.817309 3.473471 4.502166 19 C 3.346182 3.778589 4.486607 4.181878 5.089075 20 C 2.248387 4.178708 5.085553 3.782040 4.493356 21 O 3.343142 4.530238 5.402602 4.533997 5.408327 22 O 4.531968 4.526100 5.115803 5.168708 6.112744 23 O 2.931767 5.162532 6.107927 4.525905 5.121098 11 12 13 14 15 11 H 0.000000 12 H 4.883117 0.000000 13 C 2.205425 3.507549 0.000000 14 H 2.593444 4.213997 1.126199 0.000000 15 H 2.486699 4.172411 1.124245 1.800223 0.000000 16 C 3.507659 2.206070 1.523203 2.171157 2.181319 17 H 4.168405 2.490173 2.181094 2.904631 2.293627 18 H 4.220199 2.589870 2.173762 2.266458 2.903600 19 C 4.458706 2.950558 3.487252 4.573480 3.331919 20 C 2.955296 4.452809 2.942264 3.965887 2.412922 21 O 4.103569 4.096067 3.339863 4.382271 2.754159 22 O 5.604042 3.110743 4.349231 5.351933 4.189793 23 O 3.110080 5.594340 3.469858 4.297270 2.688421 16 17 18 19 20 16 C 0.000000 17 H 1.124315 0.000000 18 H 1.125307 1.797279 0.000000 19 C 2.942647 2.410081 3.960996 0.000000 20 C 3.478684 3.314871 4.564684 2.280111 0.000000 21 O 3.333880 2.739938 4.372380 1.409536 1.409944 22 O 3.481170 2.701862 4.301770 1.220669 3.407553 23 O 4.331941 4.163692 5.333854 3.407723 1.220997 21 22 23 21 O 0.000000 22 O 2.234812 0.000000 23 O 2.235108 4.439078 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293898 0.708050 -1.096746 2 6 0 -1.362728 1.359388 0.141337 3 6 0 -1.378917 -1.351466 0.128240 4 6 0 0.289031 -0.701931 -1.101682 5 1 0 -0.062435 1.354783 -1.902080 6 1 0 -0.073431 -1.340501 -1.910504 7 6 0 -2.301824 0.711102 -0.660170 8 1 0 -2.905544 1.274419 -1.386218 9 6 0 -2.310970 -0.685315 -0.666272 10 1 0 -2.922166 -1.234528 -1.396660 11 1 0 -1.225560 -2.437542 0.019306 12 1 0 -1.200722 2.445450 0.043834 13 6 0 -0.969984 -0.766059 1.435189 14 1 0 -1.698730 -1.134140 2.210927 15 1 0 0.038194 -1.160418 1.738477 16 6 0 -0.958815 0.757083 1.442992 17 1 0 0.056411 1.133124 1.746296 18 1 0 -1.675986 1.132161 2.224848 19 6 0 1.428641 1.136057 -0.234983 20 6 0 1.418904 -1.144026 -0.240301 21 8 0 2.070917 -0.007705 0.280848 22 8 0 1.900909 2.212726 0.093317 23 8 0 1.876493 -2.226285 0.091604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196743 0.8813361 0.6755477 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5922494352 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.008833 0.000024 -0.010319 Ang= 1.56 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) = -0.504033588861E-01 A.U. after 14 cycles NFock= 13 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 0.000292589 -0.000149285 -0.000063457 2 6 0.000134559 0.000115293 0.000266949 3 6 0.000101673 0.000107647 -0.000001576 4 6 0.000157016 0.000026621 -0.000096477 5 1 0.000045516 -0.000043818 -0.000119236 6 1 -0.000029718 -0.000151233 -0.000131352 7 6 -0.000094112 -0.000062132 0.000476832 8 1 0.000024819 0.000031573 0.000052755 9 6 -0.000029316 0.000045259 -0.000312221 10 1 0.000078078 0.000003967 -0.000022972 11 1 0.000040775 -0.000000135 -0.000014731 12 1 -0.000053348 0.000019104 -0.000087569 13 6 -0.000456923 -0.000069347 0.000893159 14 1 0.000037281 -0.000086419 0.000036196 15 1 0.000017664 -0.000058747 0.000213754 16 6 -0.000168256 -0.000164739 -0.000980480 17 1 0.000062354 0.000057424 -0.000192455 18 1 0.000527173 0.000379309 0.000096809 19 6 -0.000482883 -0.000400040 -0.000179177 20 6 -0.000195314 0.000672007 -0.000213278 21 8 -0.000330729 0.000027680 -0.000377921 22 8 0.000194132 0.000500585 -0.000033464 23 8 0.000126970 -0.000800575 0.000789913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980480 RMS 0.000295907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122908 RMS 0.000158803 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 52 54 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08629 0.00078 0.00471 0.01032 0.01327 Eigenvalues --- 0.01367 0.01804 0.02038 0.02424 0.02578 Eigenvalues --- 0.02709 0.03185 0.03241 0.03532 0.03871 Eigenvalues --- 0.04643 0.04813 0.05355 0.05410 0.05994 Eigenvalues --- 0.06732 0.06959 0.07144 0.07491 0.07599 Eigenvalues --- 0.08181 0.08549 0.10334 0.10560 0.11129 Eigenvalues --- 0.11283 0.12078 0.13307 0.15411 0.15677 Eigenvalues --- 0.16060 0.16422 0.20501 0.21943 0.25017 Eigenvalues --- 0.27406 0.30589 0.31952 0.33114 0.33596 Eigenvalues --- 0.34238 0.34305 0.34326 0.34458 0.34565 Eigenvalues --- 0.35215 0.35776 0.35829 0.36339 0.38950 Eigenvalues --- 0.40257 0.43372 0.52011 0.54748 0.69592 Eigenvalues --- 0.85397 0.94460 1.042381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D36 D15 D30 1 0.52915 0.51090 -0.16729 0.16310 0.15556 R2 D29 D23 D24 D60 1 -0.14331 0.14160 -0.13965 -0.13538 0.13525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15756 0.52915 0.00017 -0.08629 2 R2 -0.01368 -0.14331 -0.00009 0.00078 3 R3 0.00861 -0.00317 0.00004 0.00471 4 R4 -0.00869 0.03636 -0.00010 0.01032 5 R5 0.04971 -0.09580 0.00009 0.01327 6 R6 0.00663 -0.00455 0.00001 0.01367 7 R7 -0.00253 -0.01001 0.00003 0.01804 8 R8 -0.14046 0.51090 -0.00003 0.02038 9 R9 0.03190 -0.10421 -0.00004 0.02424 10 R10 0.00665 -0.00091 0.00008 0.02578 11 R11 0.02340 0.00278 0.00002 0.02709 12 R12 0.00864 -0.00661 0.00011 0.03185 13 R13 0.00052 0.03375 0.00009 0.03241 14 R14 0.00128 -0.00182 0.00014 0.03532 15 R15 -0.02483 0.10078 -0.00001 0.03871 16 R16 0.00130 0.00389 -0.00001 0.04643 17 R17 0.00365 0.00010 -0.00008 0.04813 18 R18 0.00977 0.00915 -0.00002 0.05355 19 R19 -0.01288 -0.00339 -0.00004 0.05410 20 R20 0.37800 0.01813 0.00011 0.05994 21 R21 0.00390 0.00781 -0.00005 0.06732 22 R22 0.00410 -0.00141 0.00008 0.06959 23 R23 -0.00883 -0.00121 0.00008 0.07144 24 R24 -0.01131 -0.04507 -0.00005 0.07491 25 R25 -0.01139 0.02058 -0.00011 0.07599 26 R26 -0.00374 0.01969 0.00011 0.08181 27 A1 -0.04541 0.00182 0.00023 0.08549 28 A2 0.06177 -0.09301 0.00010 0.10334 29 A3 0.05025 -0.04622 0.00003 0.10560 30 A4 -0.01086 0.04423 -0.00006 0.11129 31 A5 0.01800 0.02113 0.00005 0.11283 32 A6 -0.04371 0.00567 -0.00013 0.12078 33 A7 0.03124 -0.08324 0.00003 0.13307 34 A8 -0.00441 -0.02024 0.00007 0.15411 35 A9 -0.00184 -0.04414 0.00002 0.15677 36 A10 0.02524 0.00229 0.00001 0.16060 37 A11 -0.07035 0.04218 0.00002 0.16422 38 A12 0.03460 0.01411 -0.00009 0.20501 39 A13 -0.00003 -0.06175 -0.00045 0.21943 40 A14 0.06907 -0.03178 0.00017 0.25017 41 A15 0.01883 -0.04145 0.00039 0.27406 42 A16 -0.00814 0.03154 0.00026 0.30589 43 A17 -0.02104 0.03401 -0.00023 0.31952 44 A18 -0.00509 -0.01179 0.00033 0.33114 45 A19 0.08450 -0.02279 0.00005 0.33596 46 A20 -0.01872 0.03520 -0.00004 0.34238 47 A21 -0.01406 0.01593 -0.00006 0.34305 48 A22 0.00597 -0.06028 -0.00008 0.34326 49 A23 0.01752 -0.05839 -0.00001 0.34458 50 A24 -0.02146 0.02036 0.00001 0.34565 51 A25 -0.02599 0.01053 -0.00014 0.35215 52 A26 0.01901 0.01582 0.00010 0.35776 53 A27 0.01215 -0.02389 -0.00002 0.35829 54 A28 -0.00335 0.01849 0.00011 0.36339 55 A29 -0.00530 0.02091 -0.00004 0.38950 56 A30 0.01034 -0.03679 0.00014 0.40257 57 A31 0.00997 -0.00845 0.00000 0.43372 58 A32 0.02018 -0.00672 -0.00017 0.52011 59 A33 -0.05373 0.01967 0.00017 0.54748 60 A34 -0.01369 -0.00545 0.00007 0.69592 61 A35 0.02150 -0.02461 -0.00081 0.85397 62 A36 0.01805 0.02268 -0.00077 0.94460 63 A37 -0.04912 0.01991 -0.00141 1.04238 64 A38 0.07476 0.01620 0.000001000.00000 65 A39 0.06235 -0.00123 0.000001000.00000 66 A40 0.05255 -0.01550 0.000001000.00000 67 A41 0.05866 -0.00298 0.000001000.00000 68 A42 0.08040 0.03357 0.000001000.00000 69 A43 -0.35927 -0.03327 0.000001000.00000 70 A44 -0.01356 -0.00490 0.000001000.00000 71 A45 0.02463 0.01032 0.000001000.00000 72 A46 -0.01121 -0.00538 0.000001000.00000 73 A47 0.00274 -0.00633 0.000001000.00000 74 A48 0.00546 0.00018 0.000001000.00000 75 A49 -0.00820 0.00615 0.000001000.00000 76 A50 0.00689 -0.02474 0.000001000.00000 77 A51 -0.01002 0.03060 0.000001000.00000 78 D1 0.03570 -0.00903 0.000001000.00000 79 D2 0.00482 0.00681 0.000001000.00000 80 D3 -0.02967 0.00826 0.000001000.00000 81 D4 0.03758 0.00233 0.000001000.00000 82 D5 0.00669 0.01817 0.000001000.00000 83 D6 -0.02780 0.01962 0.000001000.00000 84 D7 0.00958 -0.01402 0.000001000.00000 85 D8 -0.02131 0.00183 0.000001000.00000 86 D9 -0.05580 0.00327 0.000001000.00000 87 D10 -0.01193 -0.00591 0.000001000.00000 88 D11 0.05577 -0.08750 0.000001000.00000 89 D12 -0.06041 0.06251 0.000001000.00000 90 D13 -0.05164 0.09468 0.000001000.00000 91 D14 0.01605 0.01309 0.000001000.00000 92 D15 -0.10012 0.16310 0.000001000.00000 93 D16 0.03352 -0.04839 0.000001000.00000 94 D17 0.10121 -0.12998 0.000001000.00000 95 D18 -0.01496 0.02003 0.000001000.00000 96 D19 -0.01228 -0.00327 0.000001000.00000 97 D20 -0.02975 0.00100 0.000001000.00000 98 D21 0.01183 0.00666 0.000001000.00000 99 D22 -0.00564 0.01093 0.000001000.00000 100 D23 0.08123 -0.13965 0.000001000.00000 101 D24 0.06376 -0.13538 0.000001000.00000 102 D25 -0.03201 0.04792 0.000001000.00000 103 D26 0.00368 0.06188 0.000001000.00000 104 D27 -0.01432 -0.02579 0.000001000.00000 105 D28 0.02138 -0.01184 0.000001000.00000 106 D29 -0.03595 0.14160 0.000001000.00000 107 D30 -0.00026 0.15556 0.000001000.00000 108 D31 -0.03465 -0.01167 0.000001000.00000 109 D32 0.14522 -0.00465 0.000001000.00000 110 D33 -0.21914 -0.05328 0.000001000.00000 111 D34 -0.01740 -0.12568 0.000001000.00000 112 D35 0.16247 -0.11866 0.000001000.00000 113 D36 -0.20189 -0.16729 0.000001000.00000 114 D37 -0.03877 0.03124 0.000001000.00000 115 D38 0.14111 0.03827 0.000001000.00000 116 D39 -0.22326 -0.01037 0.000001000.00000 117 D40 -0.00304 0.01610 0.000001000.00000 118 D41 -0.00478 0.00707 0.000001000.00000 119 D42 0.01437 0.00301 0.000001000.00000 120 D43 -0.00188 0.03246 0.000001000.00000 121 D44 -0.00362 0.02343 0.000001000.00000 122 D45 0.01553 0.01936 0.000001000.00000 123 D46 0.01560 0.00177 0.000001000.00000 124 D47 0.01386 -0.00726 0.000001000.00000 125 D48 0.03301 -0.01133 0.000001000.00000 126 D49 0.07165 -0.03954 0.000001000.00000 127 D50 0.08378 -0.02594 0.000001000.00000 128 D51 -0.00794 0.03025 0.000001000.00000 129 D52 0.00418 0.04385 0.000001000.00000 130 D53 0.08982 -0.11859 0.000001000.00000 131 D54 0.10195 -0.10499 0.000001000.00000 132 D55 -0.09671 0.02166 0.000001000.00000 133 D56 -0.09692 0.00703 0.000001000.00000 134 D57 -0.09715 0.04618 0.000001000.00000 135 D58 -0.10255 0.11073 0.000001000.00000 136 D59 -0.10276 0.09610 0.000001000.00000 137 D60 -0.10299 0.13525 0.000001000.00000 138 D61 -0.00872 -0.04059 0.000001000.00000 139 D62 -0.00893 -0.05522 0.000001000.00000 140 D63 -0.00916 -0.01607 0.000001000.00000 141 D64 0.01356 -0.04065 0.000001000.00000 142 D65 0.01945 -0.04440 0.000001000.00000 143 D66 -0.08112 0.00247 0.000001000.00000 144 D67 -0.07524 -0.00128 0.000001000.00000 145 D68 -0.09403 0.10449 0.000001000.00000 146 D69 -0.08815 0.10073 0.000001000.00000 147 D70 -0.01210 -0.03199 0.000001000.00000 148 D71 -0.02260 -0.05138 0.000001000.00000 149 D72 0.01961 -0.01463 0.000001000.00000 150 D73 0.00912 -0.03401 0.000001000.00000 151 D74 -0.04059 0.03815 0.000001000.00000 152 D75 -0.02623 0.02180 0.000001000.00000 153 D76 0.00097 0.00140 0.000001000.00000 154 D77 0.05371 -0.01429 0.000001000.00000 155 D78 -0.12785 -0.02224 0.000001000.00000 156 D79 0.22608 0.00021 0.000001000.00000 157 D80 0.06087 0.00090 0.000001000.00000 158 D81 -0.12069 -0.00704 0.000001000.00000 159 D82 0.23324 0.01541 0.000001000.00000 160 D83 0.05472 0.00884 0.000001000.00000 161 D84 -0.12684 0.00089 0.000001000.00000 162 D85 0.22709 0.02335 0.000001000.00000 163 D86 0.10063 -0.09015 0.000001000.00000 164 D87 -0.00333 -0.03283 0.000001000.00000 165 D88 0.01022 -0.03632 0.000001000.00000 166 D89 0.01948 -0.02343 0.000001000.00000 167 D90 0.00109 -0.01892 0.000001000.00000 168 D91 -0.00631 0.04525 0.000001000.00000 169 D92 -0.01095 0.04821 0.000001000.00000 RFO step: Lambda0=3.167217258D-07 Lambda=-2.23315417D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00981310 RMS(Int)= 0.00003711 Iteration 2 RMS(Cart)= 0.00004568 RMS(Int)= 0.00001404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09748 0.00031 0.00000 0.00064 0.00064 4.09812 R2 2.66451 0.00002 0.00000 0.00055 0.00056 2.66507 R3 2.06473 0.00004 0.00000 0.00020 0.00020 2.06494 R4 2.81148 0.00045 0.00000 0.00233 0.00232 2.81380 R5 2.63519 -0.00017 0.00000 -0.00004 -0.00004 2.63515 R6 2.08323 -0.00005 0.00000 -0.00033 -0.00033 2.08290 R7 2.81577 -0.00009 0.00000 -0.00065 -0.00063 2.81514 R8 4.10408 0.00028 0.00000 0.00177 0.00178 4.10586 R9 2.63461 0.00002 0.00000 -0.00022 -0.00022 2.63439 R10 2.08294 0.00002 0.00000 0.00011 0.00011 2.08305 R11 2.81439 0.00026 0.00000 0.00132 0.00132 2.81570 R12 2.06434 0.00010 0.00000 0.00029 0.00029 2.06463 R13 2.81184 0.00011 0.00000 -0.00033 -0.00033 2.81151 R14 2.07780 0.00001 0.00000 0.00002 0.00002 2.07782 R15 2.63893 0.00023 0.00000 0.00024 0.00025 2.63917 R16 2.07755 0.00008 0.00000 0.00027 0.00027 2.07782 R17 2.12821 -0.00004 0.00000 -0.00037 -0.00037 2.12784 R18 2.12452 -0.00009 0.00000 -0.00020 -0.00018 2.12433 R19 2.87844 -0.00089 0.00000 -0.00239 -0.00237 2.87606 R20 7.91756 -0.00010 0.00000 -0.07984 -0.07987 7.83769 R21 2.12465 -0.00008 0.00000 -0.00053 -0.00053 2.12412 R22 2.12652 0.00038 0.00000 0.00059 0.00059 2.12711 R23 2.66364 0.00001 0.00000 -0.00043 -0.00043 2.66321 R24 2.30673 -0.00024 0.00000 -0.00037 -0.00035 2.30638 R25 2.66441 -0.00017 0.00000 -0.00118 -0.00117 2.66323 R26 2.30735 -0.00112 0.00000 -0.00218 -0.00218 2.30517 A1 1.87523 -0.00010 0.00000 0.00198 0.00192 1.87715 A2 1.56468 0.00003 0.00000 -0.00187 -0.00184 1.56284 A3 1.73714 0.00012 0.00000 0.00564 0.00567 1.74281 A4 2.19963 0.00006 0.00000 -0.00083 -0.00083 2.19880 A5 1.86747 -0.00010 0.00000 -0.00156 -0.00155 1.86592 A6 2.10063 0.00002 0.00000 -0.00017 -0.00019 2.10044 A7 1.61749 0.00008 0.00000 0.00282 0.00280 1.62030 A8 1.70435 -0.00004 0.00000 0.00066 0.00067 1.70503 A9 1.74190 -0.00001 0.00000 -0.00093 -0.00092 1.74098 A10 2.10149 0.00000 0.00000 -0.00011 -0.00011 2.10139 A11 2.09063 -0.00010 0.00000 -0.00104 -0.00105 2.08958 A12 2.02156 0.00009 0.00000 0.00011 0.00011 2.02168 A13 1.61862 -0.00002 0.00000 -0.00282 -0.00284 1.61577 A14 1.70305 0.00000 0.00000 0.00145 0.00147 1.70452 A15 1.74014 0.00006 0.00000 0.00038 0.00039 1.74053 A16 2.10307 -0.00002 0.00000 -0.00033 -0.00033 2.10274 A17 2.08961 -0.00004 0.00000 0.00082 0.00083 2.09044 A18 2.02176 0.00004 0.00000 -0.00008 -0.00008 2.02167 A19 1.87522 0.00001 0.00000 -0.00228 -0.00232 1.87290 A20 2.19973 0.00004 0.00000 0.00024 0.00024 2.19997 A21 1.86760 -0.00013 0.00000 -0.00010 -0.00011 1.86749 A22 1.56045 0.00002 0.00000 0.00350 0.00351 1.56395 A23 1.73805 0.00005 0.00000 -0.00477 -0.00475 1.73330 A24 2.10237 0.00005 0.00000 0.00137 0.00137 2.10375 A25 2.10729 0.00003 0.00000 0.00014 0.00014 2.10743 A26 2.06213 -0.00009 0.00000 -0.00026 -0.00026 2.06187 A27 2.10114 0.00006 0.00000 0.00007 0.00008 2.10122 A28 2.06114 -0.00005 0.00000 0.00017 0.00017 2.06130 A29 2.10781 0.00004 0.00000 -0.00034 -0.00034 2.10747 A30 2.10144 0.00002 0.00000 -0.00013 -0.00013 2.10131 A31 1.87373 0.00003 0.00000 0.00161 0.00161 1.87534 A32 1.92313 0.00005 0.00000 0.00005 0.00007 1.92320 A33 1.98184 -0.00012 0.00000 0.00115 0.00112 1.98296 A34 1.85440 -0.00002 0.00000 0.00025 0.00022 1.85462 A35 1.90502 0.00003 0.00000 -0.00111 -0.00109 1.90393 A36 1.92070 0.00004 0.00000 -0.00193 -0.00191 1.91879 A37 1.58115 0.00014 0.00000 0.01531 0.01535 1.59649 A38 1.97985 0.00037 0.00000 -0.00034 -0.00036 1.97949 A39 1.92329 -0.00001 0.00000 0.00072 0.00073 1.92401 A40 1.87492 -0.00008 0.00000 -0.00113 -0.00112 1.87380 A41 1.92032 -0.00021 0.00000 -0.00036 -0.00036 1.91996 A42 1.90942 -0.00032 0.00000 0.00008 0.00009 1.90951 A43 1.85101 0.00024 0.00000 0.00111 0.00111 1.85212 A44 1.90295 0.00011 0.00000 0.00132 0.00131 1.90425 A45 2.35268 0.00008 0.00000 0.00022 0.00024 2.35293 A46 2.02751 -0.00019 0.00000 -0.00152 -0.00153 2.02598 A47 1.90252 0.00033 0.00000 0.00178 0.00178 1.90429 A48 2.35363 0.00000 0.00000 0.00013 0.00013 2.35376 A49 2.02704 -0.00032 0.00000 -0.00191 -0.00191 2.02512 A50 1.88387 -0.00020 0.00000 -0.00130 -0.00130 1.88257 A51 0.68169 0.00019 0.00000 0.00906 0.00905 0.69074 D1 -1.03903 -0.00009 0.00000 0.01301 0.01302 -1.02600 D2 3.12941 -0.00009 0.00000 0.01251 0.01252 -3.14125 D3 1.07012 -0.00017 0.00000 0.01245 0.01244 1.08256 D4 1.19370 -0.00003 0.00000 0.01186 0.01186 1.20556 D5 -0.92104 -0.00004 0.00000 0.01135 0.01135 -0.90969 D6 -2.98034 -0.00012 0.00000 0.01129 0.01128 -2.96906 D7 -2.98181 0.00001 0.00000 0.01184 0.01183 -2.96998 D8 1.18663 0.00000 0.00000 0.01134 0.01132 1.19795 D9 -0.87267 -0.00008 0.00000 0.01128 0.01125 -0.86142 D10 0.00337 -0.00002 0.00000 -0.01483 -0.01482 -0.01146 D11 1.79101 0.00004 0.00000 -0.01193 -0.01194 1.77907 D12 -1.84974 -0.00003 0.00000 -0.00848 -0.00849 -1.85822 D13 -1.78986 -0.00002 0.00000 -0.01356 -0.01354 -1.80340 D14 -0.00222 0.00004 0.00000 -0.01066 -0.01066 -0.01288 D15 2.64022 -0.00002 0.00000 -0.00721 -0.00721 2.63301 D16 1.85539 0.00003 0.00000 -0.00832 -0.00830 1.84709 D17 -2.64015 0.00009 0.00000 -0.00542 -0.00542 -2.64558 D18 0.00228 0.00002 0.00000 -0.00197 -0.00197 0.00032 D19 1.93139 -0.00006 0.00000 0.00838 0.00833 1.93972 D20 -1.22135 0.00001 0.00000 0.01175 0.01170 -1.20964 D21 -0.01751 0.00003 0.00000 0.00446 0.00446 -0.01304 D22 3.11295 0.00010 0.00000 0.00784 0.00784 3.12078 D23 -2.68972 0.00005 0.00000 0.00954 0.00954 -2.68018 D24 0.44073 0.00012 0.00000 0.01291 0.01291 0.45364 D25 -1.77309 0.00000 0.00000 -0.00240 -0.00241 -1.77550 D26 1.19908 0.00001 0.00000 -0.00267 -0.00268 1.19640 D27 -0.01929 0.00001 0.00000 0.00006 0.00006 -0.01922 D28 2.95289 0.00002 0.00000 -0.00020 -0.00021 2.95268 D29 2.71426 -0.00002 0.00000 -0.00282 -0.00281 2.71144 D30 -0.59676 -0.00001 0.00000 -0.00309 -0.00309 -0.59984 D31 -1.15471 -0.00004 0.00000 0.00645 0.00646 -1.14824 D32 1.00706 -0.00005 0.00000 0.00627 0.00628 1.01334 D33 3.01606 0.00018 0.00000 0.00734 0.00735 3.02341 D34 0.57018 0.00002 0.00000 0.00894 0.00894 0.57912 D35 2.73194 0.00001 0.00000 0.00877 0.00876 2.74070 D36 -1.54224 0.00024 0.00000 0.00983 0.00983 -1.53242 D37 -2.96145 -0.00002 0.00000 0.00615 0.00616 -2.95529 D38 -0.79968 -0.00003 0.00000 0.00598 0.00598 -0.79371 D39 1.20932 0.00020 0.00000 0.00704 0.00704 1.21636 D40 1.03337 0.00006 0.00000 0.01320 0.01319 1.04656 D41 -1.19781 0.00001 0.00000 0.01211 0.01211 -1.18570 D42 2.97666 -0.00006 0.00000 0.01047 0.01047 2.98714 D43 -3.13344 0.00004 0.00000 0.01255 0.01253 -3.12090 D44 0.91857 -0.00001 0.00000 0.01145 0.01145 0.93002 D45 -1.19014 -0.00008 0.00000 0.00981 0.00981 -1.18033 D46 -1.07471 0.00010 0.00000 0.01294 0.01293 -1.06178 D47 2.97729 0.00005 0.00000 0.01185 0.01184 2.98914 D48 0.86858 -0.00002 0.00000 0.01021 0.01021 0.87879 D49 -1.19410 -0.00010 0.00000 -0.00312 -0.00311 -1.19721 D50 1.77695 0.00000 0.00000 -0.00511 -0.00510 1.77185 D51 -2.94731 -0.00009 0.00000 -0.00305 -0.00305 -2.95036 D52 0.02374 0.00001 0.00000 -0.00504 -0.00504 0.01870 D53 0.60018 -0.00004 0.00000 -0.00421 -0.00420 0.59598 D54 -2.71196 0.00005 0.00000 -0.00619 -0.00619 -2.71815 D55 -3.02591 -0.00008 0.00000 0.00731 0.00729 -3.01862 D56 -1.01364 -0.00006 0.00000 0.00852 0.00848 -1.00516 D57 1.14996 -0.00006 0.00000 0.00688 0.00685 1.15681 D58 1.53240 -0.00008 0.00000 0.01020 0.01020 1.54260 D59 -2.73852 -0.00006 0.00000 0.01141 0.01139 -2.72713 D60 -0.57492 -0.00006 0.00000 0.00976 0.00976 -0.56516 D61 -1.22155 -0.00003 0.00000 0.00916 0.00916 -1.21239 D62 0.79071 -0.00001 0.00000 0.01037 0.01036 0.80107 D63 2.95431 -0.00001 0.00000 0.00872 0.00872 2.96303 D64 0.01364 -0.00007 0.00000 -0.00113 -0.00114 0.01250 D65 -3.12675 0.00004 0.00000 0.00266 0.00266 -3.12409 D66 -1.93565 -0.00006 0.00000 0.00328 0.00330 -1.93235 D67 1.20715 0.00004 0.00000 0.00707 0.00709 1.21424 D68 2.68952 -0.00013 0.00000 0.00173 0.00173 2.69126 D69 -0.45086 -0.00003 0.00000 0.00553 0.00553 -0.44533 D70 -0.00160 0.00010 0.00000 0.00039 0.00039 -0.00121 D71 -2.97330 0.00000 0.00000 0.00239 0.00240 -2.97090 D72 2.97119 0.00010 0.00000 0.00013 0.00013 2.97132 D73 -0.00051 0.00001 0.00000 0.00213 0.00213 0.00163 D74 1.66724 -0.00008 0.00000 0.00360 0.00360 1.67084 D75 -2.59151 -0.00003 0.00000 0.00565 0.00566 -2.58585 D76 -0.53133 0.00001 0.00000 0.00347 0.00349 -0.52784 D77 0.00241 0.00006 0.00000 -0.01143 -0.01143 -0.00902 D78 -2.16098 -0.00004 0.00000 -0.01184 -0.01184 -2.17282 D79 2.09531 -0.00002 0.00000 -0.01303 -0.01303 2.08228 D80 -2.08721 0.00008 0.00000 -0.01344 -0.01343 -2.10064 D81 2.03260 -0.00002 0.00000 -0.01385 -0.01384 2.01875 D82 0.00570 0.00000 0.00000 -0.01504 -0.01503 -0.00933 D83 2.16733 0.00006 0.00000 -0.01200 -0.01199 2.15533 D84 0.00394 -0.00003 0.00000 -0.01241 -0.01240 -0.00846 D85 -2.02295 -0.00001 0.00000 -0.01360 -0.01359 -2.03654 D86 -1.40808 0.00018 0.00000 0.00137 0.00134 -1.40674 D87 0.02604 -0.00008 0.00000 -0.00518 -0.00518 0.02085 D88 -3.10675 -0.00014 0.00000 -0.00786 -0.00785 -3.11460 D89 2.04430 -0.00020 0.00000 -0.00691 -0.00693 2.03736 D90 -1.10903 -0.00012 0.00000 -0.00334 -0.00337 -1.11241 D91 -0.02460 0.00009 0.00000 0.00394 0.00395 -0.02065 D92 3.11604 0.00001 0.00000 0.00095 0.00096 3.11699 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.051023 0.001800 NO RMS Displacement 0.009807 0.001200 NO Predicted change in Energy=-1.117860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288619 -0.678151 0.703296 2 6 0 0.624130 0.126937 2.498203 3 6 0 1.250259 1.792092 0.452696 4 6 0 0.045548 0.179502 -0.365206 5 1 0 0.169032 -1.647389 0.915813 6 1 0 0.814790 -0.002575 -1.119392 7 6 0 1.908845 0.054299 1.960841 8 1 0 2.591507 -0.759730 2.244222 9 6 0 2.231661 0.912675 0.907539 10 1 0 3.170732 0.781552 0.350826 11 1 0 1.395358 2.356323 -0.483072 12 1 0 0.269637 -0.643483 3.202254 13 6 0 0.273021 2.372662 1.416057 14 1 0 0.726588 3.316739 1.829435 15 1 0 -0.664233 2.682896 0.878452 16 6 0 -0.073884 1.441112 2.568530 17 1 0 -1.186388 1.288327 2.617991 18 1 0 0.218653 1.925142 3.541750 19 6 0 -1.724165 -0.438848 1.018038 20 6 0 -1.182474 0.946370 -0.707826 21 8 0 -2.224839 0.559057 0.158002 22 8 0 -2.518860 -0.905926 1.817963 23 8 0 -1.464303 1.792665 -1.539919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168633 0.000000 3 C 2.921137 2.710881 0.000000 4 C 1.410294 2.921751 2.172726 0.000000 5 H 1.092717 2.420600 3.635045 2.234678 0.000000 6 H 2.235196 3.624930 2.425268 1.092557 2.695268 7 C 2.635669 1.394463 2.393358 2.982959 2.648542 8 H 3.267450 2.172845 3.394157 3.764727 2.901895 9 C 2.987348 2.394108 1.394061 2.633725 3.287618 10 H 3.771216 3.394839 2.172507 3.262198 3.902456 11 H 3.667598 3.801704 1.102303 2.564065 4.414800 12 H 2.560789 1.102225 3.801804 3.668009 2.499152 13 C 3.182912 2.517459 1.490007 2.834536 4.052390 14 H 4.272935 3.260765 2.119951 3.888768 5.078202 15 H 3.386502 3.288830 2.154084 2.884000 4.409886 16 C 2.831339 1.489706 2.520574 3.195736 3.511313 17 H 2.887747 2.154333 3.298413 3.412715 3.654176 18 H 3.884750 2.118241 3.259473 4.282701 4.434071 19 C 1.489001 2.832930 3.760838 2.329722 2.248381 20 C 2.330088 3.770134 2.824933 1.487789 3.345199 21 O 2.361562 3.712128 3.699125 2.360607 3.342648 22 O 2.503666 3.377561 4.832133 3.538442 2.930598 23 O 3.538245 4.841759 3.367397 2.502379 4.531266 6 7 8 9 10 6 H 0.000000 7 C 3.269255 0.000000 8 H 3.878647 1.099534 0.000000 9 C 2.636978 1.396590 2.170979 0.000000 10 H 2.885630 2.171038 2.509183 1.099535 0.000000 11 H 2.511247 3.396424 4.310300 2.171939 2.515401 12 H 4.402792 2.171408 2.514442 3.396599 4.310188 13 C 3.516215 2.889208 3.984108 2.495280 3.473195 14 H 4.440856 3.472537 4.501952 2.982392 3.819332 15 H 3.659322 3.834295 4.931211 3.394220 4.312825 16 C 4.058908 2.494745 3.471770 2.890272 3.985068 17 H 4.431610 3.396342 4.313552 3.840549 4.937748 18 H 5.079145 2.975916 3.810847 3.466462 4.494949 19 C 3.347422 3.785609 4.497946 4.181792 5.088671 20 C 2.249210 4.180171 5.086088 3.777149 4.483114 21 O 3.344623 4.537880 5.411903 4.532906 5.403598 22 O 4.534018 4.532882 5.130197 5.167556 6.113226 23 O 2.931552 5.162884 6.106066 4.519356 5.106938 11 12 13 14 15 11 H 0.000000 12 H 4.883412 0.000000 13 C 2.206036 3.505374 0.000000 14 H 2.591783 4.216253 1.126004 0.000000 15 H 2.490444 4.163768 1.124148 1.800141 0.000000 16 C 3.508355 2.205708 1.521947 2.169099 2.178739 17 H 4.174041 2.488627 2.179519 2.897542 2.289861 18 H 4.215417 2.591465 2.172971 2.264191 2.906344 19 C 4.449465 2.964443 3.471565 4.557301 3.299731 20 C 2.946812 4.463741 2.943408 3.962431 2.408396 21 O 4.092306 4.115335 3.333342 4.371432 2.732257 22 O 5.590897 3.124236 4.324959 5.325783 4.147525 23 O 3.100371 5.606208 3.477424 4.298296 2.698358 16 17 18 19 20 16 C 0.000000 17 H 1.124035 0.000000 18 H 1.125620 1.798056 0.000000 19 C 2.943077 2.414993 3.966373 0.000000 20 C 3.494030 3.343352 4.580398 2.278347 0.000000 21 O 3.348921 2.767989 4.391650 1.409308 1.409323 22 O 3.471289 2.688917 4.298880 1.220484 3.405369 23 O 4.351575 4.197595 5.354741 3.404456 1.219845 21 22 23 21 O 0.000000 22 O 2.233404 0.000000 23 O 2.232294 4.435071 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288582 0.702297 -1.100735 2 6 0 -1.380736 1.352230 0.121531 3 6 0 -1.362442 -1.358456 0.148448 4 6 0 0.293525 -0.707987 -1.098709 5 1 0 -0.067647 1.341890 -1.911939 6 1 0 -0.068241 -1.353362 -1.902635 7 6 0 -2.311586 0.680459 -0.670156 8 1 0 -2.922424 1.225254 -1.404357 9 6 0 -2.302664 -0.716028 -0.655713 10 1 0 -2.905174 -1.283745 -1.379354 11 1 0 -1.197434 -2.444506 0.057133 12 1 0 -1.232555 2.438532 0.007990 13 6 0 -0.956443 -0.746793 1.445041 14 1 0 -1.672266 -1.116580 2.231642 15 1 0 0.061333 -1.116692 1.746727 16 6 0 -0.973021 0.775016 1.432949 17 1 0 0.033297 1.172976 1.736936 18 1 0 -1.702544 1.147253 2.205125 19 6 0 1.421156 1.140592 -0.239168 20 6 0 1.427403 -1.137745 -0.236650 21 8 0 2.074285 0.003785 0.277786 22 8 0 1.883009 2.221100 0.090644 23 8 0 1.894082 -2.213951 0.098033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206818 0.8807180 0.6755227 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5950363466 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004566 -0.000038 -0.003958 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504045190516E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412334 0.000043153 -0.000528352 2 6 0.000298084 -0.000020554 0.000333877 3 6 -0.000030158 0.000310870 0.000306190 4 6 0.000054449 -0.000121776 0.000589764 5 1 0.000009030 0.000086271 0.000010524 6 1 -0.000185630 -0.000052230 -0.000029684 7 6 -0.000181364 -0.000225435 0.000303590 8 1 0.000003649 0.000032742 0.000017872 9 6 -0.000058452 0.000058550 -0.000304677 10 1 0.000066818 0.000091112 0.000103416 11 1 -0.000074910 -0.000070235 -0.000002880 12 1 -0.000103023 -0.000084594 -0.000055867 13 6 -0.000079149 0.000250287 0.000131166 14 1 0.000202052 0.000033849 -0.000128166 15 1 0.000045533 0.000136393 -0.000004695 16 6 -0.000180331 -0.000498761 -0.000407175 17 1 -0.000102251 -0.000045163 -0.000091557 18 1 0.000373920 0.000325832 0.000035215 19 6 0.000181305 -0.000485558 0.000110051 20 6 0.000349854 -0.000721967 0.000304932 21 8 0.000022656 -0.000336188 0.000224082 22 8 0.000001700 0.000021765 0.000264182 23 8 -0.000201449 0.001271638 -0.001181807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271638 RMS 0.000313289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734916 RMS 0.000172199 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08694 0.00042 0.00497 0.00913 0.01366 Eigenvalues --- 0.01434 0.01796 0.02056 0.02432 0.02569 Eigenvalues --- 0.02717 0.03184 0.03243 0.03532 0.03876 Eigenvalues --- 0.04644 0.04799 0.05354 0.05387 0.06008 Eigenvalues --- 0.06708 0.06978 0.07147 0.07480 0.07595 Eigenvalues --- 0.08172 0.08543 0.10327 0.10564 0.11153 Eigenvalues --- 0.11262 0.12089 0.13327 0.15435 0.15674 Eigenvalues --- 0.16056 0.16486 0.20499 0.21958 0.25021 Eigenvalues --- 0.27425 0.30582 0.31979 0.33135 0.33600 Eigenvalues --- 0.34240 0.34303 0.34327 0.34460 0.34567 Eigenvalues --- 0.35220 0.35774 0.35829 0.36334 0.38919 Eigenvalues --- 0.40248 0.43416 0.52062 0.54764 0.69560 Eigenvalues --- 0.85596 0.94490 1.034781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D36 D30 1 0.52415 0.51729 0.16065 -0.16047 0.15364 R2 D23 D29 D60 D17 1 -0.14247 -0.13980 0.13832 0.13675 -0.13617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15662 0.52415 0.00022 -0.08694 2 R2 -0.01456 -0.14247 0.00001 0.00042 3 R3 0.00855 -0.00303 0.00000 0.00497 4 R4 -0.00891 0.03689 -0.00002 0.00913 5 R5 0.04969 -0.09530 -0.00007 0.01366 6 R6 0.00665 -0.00478 -0.00005 0.01434 7 R7 -0.00256 -0.01057 0.00003 0.01796 8 R8 -0.13916 0.51729 0.00004 0.02056 9 R9 0.03142 -0.10381 0.00007 0.02432 10 R10 0.00664 -0.00114 -0.00001 0.02569 11 R11 0.02321 0.00175 -0.00004 0.02717 12 R12 0.00857 -0.00685 -0.00003 0.03184 13 R13 0.00036 0.03290 0.00003 0.03243 14 R14 0.00131 -0.00178 -0.00015 0.03532 15 R15 -0.02521 0.10059 0.00005 0.03876 16 R16 0.00131 0.00402 0.00002 0.04644 17 R17 0.00373 -0.00044 0.00000 0.04799 18 R18 0.00991 0.00919 0.00003 0.05354 19 R19 -0.01242 -0.00688 -0.00005 0.05387 20 R20 0.38635 0.01269 -0.00016 0.06008 21 R21 0.00399 0.00712 0.00004 0.06708 22 R22 0.00411 0.00159 -0.00014 0.06978 23 R23 -0.00874 -0.00130 0.00007 0.07147 24 R24 -0.01144 -0.04545 -0.00006 0.07480 25 R25 -0.01133 0.02110 0.00014 0.07595 26 R26 -0.00361 0.01960 0.00003 0.08172 27 A1 -0.04604 0.00265 0.00007 0.08543 28 A2 0.06178 -0.09057 -0.00008 0.10327 29 A3 0.04969 -0.04571 0.00007 0.10564 30 A4 -0.01056 0.04338 0.00005 0.11153 31 A5 0.01815 0.02064 -0.00005 0.11262 32 A6 -0.04401 0.00578 -0.00014 0.12089 33 A7 0.03093 -0.08166 -0.00001 0.13327 34 A8 -0.00492 -0.02075 -0.00004 0.15435 35 A9 -0.00220 -0.04406 -0.00005 0.15674 36 A10 0.02525 0.00374 -0.00021 0.16056 37 A11 -0.07005 0.04001 0.00055 0.16486 38 A12 0.03469 0.01479 0.00019 0.20499 39 A13 -0.00002 -0.06550 0.00065 0.21958 40 A14 0.06929 -0.02830 -0.00026 0.25021 41 A15 0.01816 -0.04043 -0.00049 0.27425 42 A16 -0.00804 0.03181 -0.00014 0.30582 43 A17 -0.02085 0.03400 0.00012 0.31979 44 A18 -0.00511 -0.01242 -0.00024 0.33135 45 A19 0.08513 -0.02369 -0.00012 0.33600 46 A20 -0.01854 0.03646 0.00005 0.34240 47 A21 -0.01376 0.01628 0.00007 0.34303 48 A22 0.00531 -0.06256 0.00006 0.34327 49 A23 0.01743 -0.06262 0.00001 0.34460 50 A24 -0.02148 0.02197 -0.00011 0.34567 51 A25 -0.02628 0.01064 0.00023 0.35220 52 A26 0.01954 0.01487 0.00003 0.35774 53 A27 0.01191 -0.02286 -0.00002 0.35829 54 A28 -0.00336 0.01985 0.00004 0.36334 55 A29 -0.00525 0.01995 0.00000 0.38919 56 A30 0.01030 -0.03785 -0.00025 0.40248 57 A31 0.00976 -0.00796 0.00017 0.43416 58 A32 0.02017 -0.00683 -0.00008 0.52062 59 A33 -0.05318 0.01785 0.00024 0.54764 60 A34 -0.01370 -0.00592 -0.00009 0.69560 61 A35 0.02153 -0.02339 0.00072 0.85596 62 A36 0.01766 0.02350 0.00162 0.94490 63 A37 -0.05069 0.02104 -0.00042 1.03478 64 A38 0.07460 0.01998 0.000001000.00000 65 A39 0.06171 0.00158 0.000001000.00000 66 A40 0.05188 -0.01834 0.000001000.00000 67 A41 0.05809 -0.00546 0.000001000.00000 68 A42 0.07995 0.02830 0.000001000.00000 69 A43 -0.35627 -0.02927 0.000001000.00000 70 A44 -0.01384 -0.00496 0.000001000.00000 71 A45 0.02494 0.01015 0.000001000.00000 72 A46 -0.01121 -0.00516 0.000001000.00000 73 A47 0.00239 -0.00641 0.000001000.00000 74 A48 0.00564 0.00097 0.000001000.00000 75 A49 -0.00805 0.00545 0.000001000.00000 76 A50 0.00702 -0.02473 0.000001000.00000 77 A51 -0.01041 0.03088 0.000001000.00000 78 D1 0.03461 -0.00509 0.000001000.00000 79 D2 0.00376 0.00935 0.000001000.00000 80 D3 -0.03060 0.01021 0.000001000.00000 81 D4 0.03678 0.00645 0.000001000.00000 82 D5 0.00593 0.02088 0.000001000.00000 83 D6 -0.02843 0.02174 0.000001000.00000 84 D7 0.00879 -0.00985 0.000001000.00000 85 D8 -0.02206 0.00459 0.000001000.00000 86 D9 -0.05641 0.00545 0.000001000.00000 87 D10 -0.01123 -0.00964 0.000001000.00000 88 D11 0.05629 -0.09443 0.000001000.00000 89 D12 -0.05973 0.06365 0.000001000.00000 90 D13 -0.05063 0.08737 0.000001000.00000 91 D14 0.01690 0.00257 0.000001000.00000 92 D15 -0.09912 0.16065 0.000001000.00000 93 D16 0.03345 -0.05137 0.000001000.00000 94 D17 0.10097 -0.13617 0.000001000.00000 95 D18 -0.01504 0.02191 0.000001000.00000 96 D19 -0.01317 -0.00653 0.000001000.00000 97 D20 -0.03094 -0.00235 0.000001000.00000 98 D21 0.01164 0.00236 0.000001000.00000 99 D22 -0.00612 0.00654 0.000001000.00000 100 D23 0.07974 -0.13980 0.000001000.00000 101 D24 0.06197 -0.13561 0.000001000.00000 102 D25 -0.03154 0.04546 0.000001000.00000 103 D26 0.00406 0.06078 0.000001000.00000 104 D27 -0.01450 -0.02773 0.000001000.00000 105 D28 0.02110 -0.01242 0.000001000.00000 106 D29 -0.03471 0.13832 0.000001000.00000 107 D30 0.00089 0.15364 0.000001000.00000 108 D31 -0.03582 -0.01257 0.000001000.00000 109 D32 0.14274 -0.00386 0.000001000.00000 110 D33 -0.21879 -0.04790 0.000001000.00000 111 D34 -0.01912 -0.12515 0.000001000.00000 112 D35 0.15944 -0.11644 0.000001000.00000 113 D36 -0.20208 -0.16047 0.000001000.00000 114 D37 -0.03916 0.03070 0.000001000.00000 115 D38 0.13940 0.03941 0.000001000.00000 116 D39 -0.22213 -0.00462 0.000001000.00000 117 D40 -0.00370 0.02025 0.000001000.00000 118 D41 -0.00578 0.01103 0.000001000.00000 119 D42 0.01351 0.00603 0.000001000.00000 120 D43 -0.00258 0.03673 0.000001000.00000 121 D44 -0.00467 0.02752 0.000001000.00000 122 D45 0.01462 0.02252 0.000001000.00000 123 D46 0.01490 0.00643 0.000001000.00000 124 D47 0.01282 -0.00279 0.000001000.00000 125 D48 0.03211 -0.00779 0.000001000.00000 126 D49 0.07227 -0.04171 0.000001000.00000 127 D50 0.08432 -0.03279 0.000001000.00000 128 D51 -0.00759 0.02625 0.000001000.00000 129 D52 0.00446 0.03517 0.000001000.00000 130 D53 0.08975 -0.12194 0.000001000.00000 131 D54 0.10180 -0.11302 0.000001000.00000 132 D55 -0.09796 0.02000 0.000001000.00000 133 D56 -0.09825 0.00499 0.000001000.00000 134 D57 -0.09856 0.04380 0.000001000.00000 135 D58 -0.10348 0.11296 0.000001000.00000 136 D59 -0.10378 0.09795 0.000001000.00000 137 D60 -0.10408 0.13675 0.000001000.00000 138 D61 -0.01006 -0.03793 0.000001000.00000 139 D62 -0.01036 -0.05294 0.000001000.00000 140 D63 -0.01066 -0.01414 0.000001000.00000 141 D64 0.01389 -0.03955 0.000001000.00000 142 D65 0.01941 -0.04088 0.000001000.00000 143 D66 -0.08140 0.00597 0.000001000.00000 144 D67 -0.07588 0.00465 0.000001000.00000 145 D68 -0.09357 0.11310 0.000001000.00000 146 D69 -0.08806 0.11177 0.000001000.00000 147 D70 -0.01221 -0.02751 0.000001000.00000 148 D71 -0.02263 -0.04231 0.000001000.00000 149 D72 0.01939 -0.00888 0.000001000.00000 150 D73 0.00897 -0.02368 0.000001000.00000 151 D74 -0.04141 0.03903 0.000001000.00000 152 D75 -0.02728 0.02293 0.000001000.00000 153 D76 -0.00028 0.00413 0.000001000.00000 154 D77 0.05505 -0.01443 0.000001000.00000 155 D78 -0.12503 -0.02691 0.000001000.00000 156 D79 0.22586 -0.00482 0.000001000.00000 157 D80 0.06208 0.00051 0.000001000.00000 158 D81 -0.11801 -0.01197 0.000001000.00000 159 D82 0.23288 0.01012 0.000001000.00000 160 D83 0.05625 0.00782 0.000001000.00000 161 D84 -0.12384 -0.00466 0.000001000.00000 162 D85 0.22706 0.01743 0.000001000.00000 163 D86 0.10147 -0.08660 0.000001000.00000 164 D87 -0.00292 -0.02766 0.000001000.00000 165 D88 0.01093 -0.03104 0.000001000.00000 166 D89 0.02018 -0.01940 0.000001000.00000 167 D90 0.00149 -0.01498 0.000001000.00000 168 D91 -0.00672 0.04136 0.000001000.00000 169 D92 -0.01104 0.04240 0.000001000.00000 RFO step: Lambda0=5.753980021D-07 Lambda=-1.34258626D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197842 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09812 0.00018 0.00000 -0.00067 -0.00067 4.09745 R2 2.66507 -0.00002 0.00000 -0.00032 -0.00032 2.66475 R3 2.06494 -0.00007 0.00000 -0.00015 -0.00015 2.06479 R4 2.81380 -0.00033 0.00000 -0.00140 -0.00140 2.81240 R5 2.63515 -0.00024 0.00000 -0.00007 -0.00007 2.63508 R6 2.08290 0.00006 0.00000 0.00018 0.00018 2.08308 R7 2.81514 0.00000 0.00000 0.00029 0.00030 2.81543 R8 4.10586 0.00020 0.00000 -0.00091 -0.00091 4.10495 R9 2.63439 0.00001 0.00000 0.00042 0.00042 2.63481 R10 2.08305 -0.00004 0.00000 -0.00011 -0.00011 2.08294 R11 2.81570 -0.00019 0.00000 -0.00120 -0.00120 2.81451 R12 2.06463 -0.00010 0.00000 -0.00018 -0.00018 2.06445 R13 2.81151 0.00011 0.00000 0.00032 0.00032 2.81183 R14 2.07782 -0.00002 0.00000 -0.00003 -0.00003 2.07778 R15 2.63917 0.00022 0.00000 0.00015 0.00015 2.63932 R16 2.07782 -0.00001 0.00000 -0.00006 -0.00006 2.07776 R17 2.12784 0.00006 0.00000 0.00024 0.00024 2.12808 R18 2.12433 0.00000 0.00000 -0.00005 -0.00005 2.12428 R19 2.87606 0.00000 0.00000 0.00157 0.00157 2.87764 R20 7.83769 0.00017 0.00000 0.01532 0.01532 7.85301 R21 2.12412 0.00010 0.00000 0.00027 0.00027 2.12439 R22 2.12711 0.00027 0.00000 -0.00024 -0.00024 2.12687 R23 2.66321 0.00014 0.00000 0.00048 0.00048 2.66368 R24 2.30638 0.00004 0.00000 0.00026 0.00026 2.30664 R25 2.66323 0.00042 0.00000 0.00102 0.00102 2.66425 R26 2.30517 0.00173 0.00000 0.00165 0.00165 2.30683 A1 1.87715 -0.00002 0.00000 -0.00051 -0.00051 1.87664 A2 1.56284 -0.00002 0.00000 0.00053 0.00053 1.56337 A3 1.74281 -0.00010 0.00000 -0.00140 -0.00140 1.74140 A4 2.19880 0.00001 0.00000 0.00001 0.00001 2.19880 A5 1.86592 0.00014 0.00000 0.00081 0.00081 1.86673 A6 2.10044 -0.00008 0.00000 -0.00022 -0.00022 2.10022 A7 1.62030 0.00009 0.00000 -0.00014 -0.00014 1.62016 A8 1.70503 -0.00001 0.00000 -0.00017 -0.00017 1.70486 A9 1.74098 -0.00011 0.00000 0.00018 0.00018 1.74116 A10 2.10139 -0.00001 0.00000 0.00015 0.00015 2.10154 A11 2.08958 -0.00010 0.00000 -0.00010 -0.00010 2.08948 A12 2.02168 0.00011 0.00000 0.00000 0.00000 2.02168 A13 1.61577 -0.00001 0.00000 0.00064 0.00064 1.61641 A14 1.70452 -0.00003 0.00000 -0.00067 -0.00067 1.70384 A15 1.74053 0.00004 0.00000 0.00008 0.00008 1.74061 A16 2.10274 -0.00001 0.00000 0.00018 0.00018 2.10293 A17 2.09044 0.00001 0.00000 -0.00013 -0.00013 2.09031 A18 2.02167 0.00000 0.00000 -0.00008 -0.00008 2.02160 A19 1.87290 0.00003 0.00000 0.00081 0.00081 1.87371 A20 2.19997 -0.00007 0.00000 -0.00046 -0.00046 2.19952 A21 1.86749 0.00020 0.00000 0.00053 0.00053 1.86801 A22 1.56395 0.00009 0.00000 -0.00020 -0.00020 1.56375 A23 1.73330 -0.00011 0.00000 0.00126 0.00126 1.73456 A24 2.10375 -0.00015 0.00000 -0.00100 -0.00100 2.10275 A25 2.10743 0.00003 0.00000 0.00017 0.00017 2.10761 A26 2.06187 -0.00006 0.00000 -0.00009 -0.00009 2.06178 A27 2.10122 0.00003 0.00000 -0.00002 -0.00002 2.10120 A28 2.06130 0.00005 0.00000 0.00009 0.00009 2.06139 A29 2.10747 0.00001 0.00000 0.00016 0.00016 2.10763 A30 2.10131 -0.00005 0.00000 -0.00010 -0.00010 2.10122 A31 1.87534 -0.00009 0.00000 -0.00123 -0.00123 1.87411 A32 1.92320 0.00011 0.00000 -0.00008 -0.00008 1.92312 A33 1.98296 -0.00015 0.00000 -0.00052 -0.00053 1.98243 A34 1.85462 0.00000 0.00000 0.00033 0.00033 1.85495 A35 1.90393 0.00016 0.00000 0.00093 0.00093 1.90486 A36 1.91879 -0.00002 0.00000 0.00060 0.00060 1.91939 A37 1.59649 -0.00007 0.00000 -0.00352 -0.00352 1.59298 A38 1.97949 0.00022 0.00000 0.00019 0.00018 1.97967 A39 1.92401 -0.00003 0.00000 -0.00041 -0.00041 1.92361 A40 1.87380 -0.00002 0.00000 0.00045 0.00045 1.87425 A41 1.91996 -0.00010 0.00000 0.00065 0.00065 1.92062 A42 1.90951 -0.00025 0.00000 -0.00093 -0.00093 1.90858 A43 1.85212 0.00016 0.00000 0.00001 0.00001 1.85213 A44 1.90425 -0.00013 0.00000 -0.00086 -0.00086 1.90339 A45 2.35293 0.00003 0.00000 0.00020 0.00020 2.35312 A46 2.02598 0.00010 0.00000 0.00066 0.00066 2.02664 A47 1.90429 -0.00044 0.00000 -0.00160 -0.00160 1.90269 A48 2.35376 0.00001 0.00000 0.00008 0.00007 2.35383 A49 2.02512 0.00043 0.00000 0.00154 0.00153 2.02666 A50 1.88257 0.00023 0.00000 0.00112 0.00112 1.88370 A51 0.69074 0.00007 0.00000 -0.00104 -0.00104 0.68970 D1 -1.02600 0.00001 0.00000 -0.00239 -0.00238 -1.02839 D2 -3.14125 0.00000 0.00000 -0.00249 -0.00249 3.13944 D3 1.08256 -0.00009 0.00000 -0.00249 -0.00249 1.08007 D4 1.20556 0.00000 0.00000 -0.00229 -0.00229 1.20327 D5 -0.90969 -0.00001 0.00000 -0.00240 -0.00240 -0.91209 D6 -2.96906 -0.00010 0.00000 -0.00240 -0.00240 -2.97146 D7 -2.96998 -0.00009 0.00000 -0.00254 -0.00255 -2.97253 D8 1.19795 -0.00010 0.00000 -0.00265 -0.00265 1.19530 D9 -0.86142 -0.00019 0.00000 -0.00265 -0.00265 -0.86407 D10 -0.01146 -0.00007 0.00000 0.00268 0.00268 -0.00878 D11 1.77907 0.00004 0.00000 0.00285 0.00285 1.78192 D12 -1.85822 -0.00003 0.00000 0.00071 0.00071 -1.85751 D13 -1.80340 -0.00002 0.00000 0.00238 0.00238 -1.80102 D14 -0.01288 0.00009 0.00000 0.00256 0.00256 -0.01032 D15 2.63301 0.00001 0.00000 0.00042 0.00042 2.63343 D16 1.84709 -0.00013 0.00000 0.00123 0.00123 1.84831 D17 -2.64558 -0.00002 0.00000 0.00140 0.00140 -2.64417 D18 0.00032 -0.00009 0.00000 -0.00074 -0.00074 -0.00042 D19 1.93972 0.00008 0.00000 -0.00018 -0.00018 1.93954 D20 -1.20964 0.00013 0.00000 -0.00039 -0.00040 -1.21004 D21 -0.01304 0.00010 0.00000 0.00068 0.00068 -0.01236 D22 3.12078 0.00015 0.00000 0.00047 0.00047 3.12125 D23 -2.68018 -0.00003 0.00000 -0.00045 -0.00045 -2.68064 D24 0.45364 0.00003 0.00000 -0.00067 -0.00067 0.45297 D25 -1.77550 -0.00005 0.00000 -0.00007 -0.00007 -1.77557 D26 1.19640 -0.00003 0.00000 0.00035 0.00035 1.19675 D27 -0.01922 0.00000 0.00000 -0.00032 -0.00032 -0.01955 D28 2.95268 0.00001 0.00000 0.00009 0.00009 2.95277 D29 2.71144 0.00003 0.00000 -0.00018 -0.00018 2.71126 D30 -0.59984 0.00005 0.00000 0.00023 0.00023 -0.59961 D31 -1.14824 -0.00002 0.00000 -0.00112 -0.00112 -1.14936 D32 1.01334 0.00000 0.00000 -0.00043 -0.00043 1.01291 D33 3.02341 0.00016 0.00000 -0.00038 -0.00038 3.02303 D34 0.57912 0.00000 0.00000 -0.00120 -0.00120 0.57792 D35 2.74070 0.00002 0.00000 -0.00051 -0.00051 2.74019 D36 -1.53242 0.00018 0.00000 -0.00046 -0.00046 -1.53287 D37 -2.95529 0.00001 0.00000 -0.00102 -0.00102 -2.95631 D38 -0.79371 0.00003 0.00000 -0.00034 -0.00034 -0.79405 D39 1.21636 0.00019 0.00000 -0.00029 -0.00029 1.21607 D40 1.04656 -0.00002 0.00000 -0.00263 -0.00263 1.04393 D41 -1.18570 0.00001 0.00000 -0.00225 -0.00225 -1.18796 D42 2.98714 0.00016 0.00000 -0.00132 -0.00131 2.98582 D43 -3.12090 -0.00004 0.00000 -0.00242 -0.00242 -3.12332 D44 0.93002 -0.00001 0.00000 -0.00204 -0.00204 0.92798 D45 -1.18033 0.00014 0.00000 -0.00110 -0.00110 -1.18143 D46 -1.06178 -0.00004 0.00000 -0.00266 -0.00266 -1.06444 D47 2.98914 -0.00001 0.00000 -0.00228 -0.00228 2.98686 D48 0.87879 0.00014 0.00000 -0.00134 -0.00134 0.87745 D49 -1.19721 0.00002 0.00000 0.00096 0.00096 -1.19625 D50 1.77185 0.00006 0.00000 0.00192 0.00192 1.77378 D51 -2.95036 0.00006 0.00000 0.00133 0.00133 -2.94903 D52 0.01870 0.00010 0.00000 0.00230 0.00230 0.02100 D53 0.59598 0.00006 0.00000 0.00140 0.00141 0.59738 D54 -2.71815 0.00010 0.00000 0.00237 0.00237 -2.71578 D55 -3.01862 0.00002 0.00000 -0.00145 -0.00145 -3.02007 D56 -1.00516 0.00004 0.00000 -0.00178 -0.00178 -1.00694 D57 1.15681 -0.00002 0.00000 -0.00144 -0.00144 1.15537 D58 1.54260 0.00001 0.00000 -0.00222 -0.00222 1.54038 D59 -2.72713 0.00003 0.00000 -0.00255 -0.00255 -2.72968 D60 -0.56516 -0.00003 0.00000 -0.00221 -0.00221 -0.56737 D61 -1.21239 0.00001 0.00000 -0.00221 -0.00221 -1.21460 D62 0.80107 0.00003 0.00000 -0.00254 -0.00254 0.79853 D63 2.96303 -0.00003 0.00000 -0.00220 -0.00220 2.96084 D64 0.01250 0.00006 0.00000 0.00056 0.00056 0.01306 D65 -3.12409 -0.00001 0.00000 -0.00266 -0.00266 -3.12675 D66 -1.93235 0.00002 0.00000 -0.00098 -0.00098 -1.93333 D67 1.21424 -0.00005 0.00000 -0.00420 -0.00420 1.21004 D68 2.69126 0.00001 0.00000 -0.00129 -0.00129 2.68997 D69 -0.44533 -0.00006 0.00000 -0.00451 -0.00451 -0.44984 D70 -0.00121 0.00002 0.00000 -0.00008 -0.00007 -0.00128 D71 -2.97090 -0.00002 0.00000 -0.00106 -0.00106 -2.97196 D72 2.97132 0.00004 0.00000 0.00036 0.00036 2.97168 D73 0.00163 0.00000 0.00000 -0.00063 -0.00063 0.00100 D74 1.67084 -0.00003 0.00000 -0.00042 -0.00042 1.67042 D75 -2.58585 -0.00008 0.00000 -0.00173 -0.00173 -2.58758 D76 -0.52784 0.00010 0.00000 -0.00012 -0.00012 -0.52796 D77 -0.00902 0.00003 0.00000 0.00207 0.00207 -0.00695 D78 -2.17282 -0.00003 0.00000 0.00196 0.00196 -2.17085 D79 2.08228 -0.00002 0.00000 0.00211 0.00211 2.08440 D80 -2.10064 0.00013 0.00000 0.00332 0.00332 -2.09732 D81 2.01875 0.00007 0.00000 0.00322 0.00322 2.02197 D82 -0.00933 0.00008 0.00000 0.00337 0.00337 -0.00596 D83 2.15533 0.00005 0.00000 0.00205 0.00205 2.15738 D84 -0.00846 -0.00001 0.00000 0.00194 0.00194 -0.00652 D85 -2.03654 -0.00001 0.00000 0.00209 0.00209 -2.03445 D86 -1.40674 -0.00003 0.00000 -0.00105 -0.00105 -1.40779 D87 0.02085 -0.00006 0.00000 -0.00032 -0.00032 0.02054 D88 -3.11460 -0.00010 0.00000 -0.00014 -0.00014 -3.11475 D89 2.03736 -0.00002 0.00000 0.00014 0.00014 2.03750 D90 -1.11241 0.00004 0.00000 -0.00009 -0.00009 -1.11250 D91 -0.02065 0.00000 0.00000 -0.00014 -0.00014 -0.02079 D92 3.11699 0.00006 0.00000 0.00240 0.00240 3.11940 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.008905 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-6.425118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288203 -0.678625 0.702663 2 6 0 0.622848 0.126942 2.497788 3 6 0 1.250757 1.791922 0.452466 4 6 0 0.044705 0.180624 -0.364723 5 1 0 0.170904 -1.647312 0.914155 6 1 0 0.812832 -0.000871 -1.120046 7 6 0 1.907936 0.053901 1.961470 8 1 0 2.590402 -0.759991 2.245642 9 6 0 2.231736 0.912193 0.908297 10 1 0 3.171651 0.781366 0.353007 11 1 0 1.396041 2.355146 -0.483813 12 1 0 0.267430 -0.643258 3.201762 13 6 0 0.274456 2.373867 1.414969 14 1 0 0.730884 3.316709 1.828361 15 1 0 -0.661563 2.686585 0.876712 16 6 0 -0.074922 1.441477 2.567116 17 1 0 -1.187612 1.288569 2.615190 18 1 0 0.216267 1.925889 3.540401 19 6 0 -1.722958 -0.441696 1.019300 20 6 0 -1.184069 0.946831 -0.706856 21 8 0 -2.225091 0.556595 0.160151 22 8 0 -2.516304 -0.910639 1.819681 23 8 0 -1.466135 1.796021 -1.537202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168277 0.000000 3 C 2.921404 2.711046 0.000000 4 C 1.410124 2.920805 2.172244 0.000000 5 H 1.092640 2.420769 3.634222 2.234459 0.000000 6 H 2.234703 3.625073 2.424599 1.092462 2.694590 7 C 2.635188 1.394426 2.393678 2.983096 2.647314 8 H 3.267074 2.172900 3.394464 3.765546 2.900718 9 C 2.987152 2.394080 1.394283 2.634175 3.286050 10 H 3.771528 3.394813 2.172775 3.264019 3.901006 11 H 3.667174 3.801666 1.102246 2.562974 4.413042 12 H 2.560367 1.102320 3.802061 3.667180 2.500117 13 C 3.184599 2.518441 1.489374 2.833797 4.053569 14 H 4.274158 3.261046 2.118568 3.887865 5.078470 15 H 3.390328 3.290801 2.153456 2.884409 4.413283 16 C 2.831344 1.489863 2.520313 3.193704 3.511883 17 H 2.887309 2.154281 3.297936 3.409697 3.654926 18 H 3.884680 2.118622 3.259365 4.280816 4.434748 19 C 1.488259 2.830562 3.762091 2.329685 2.247505 20 C 2.330542 3.769206 2.826055 1.487956 3.345625 21 O 2.360429 3.709435 3.700406 2.359835 3.341635 22 O 2.503197 3.375008 4.833618 3.538537 2.929804 23 O 3.539546 4.840539 3.367536 2.503368 4.532724 6 7 8 9 10 6 H 0.000000 7 C 3.270778 0.000000 8 H 3.881221 1.099516 0.000000 9 C 2.638399 1.396668 2.171021 0.000000 10 H 2.888911 2.171022 2.509123 1.099502 0.000000 11 H 2.509131 3.396641 4.310510 2.172204 2.515918 12 H 4.403198 2.171547 2.514754 3.396749 4.310390 13 C 3.515044 2.889491 3.984305 2.494825 3.472400 14 H 4.439162 3.471179 4.500157 2.980062 3.816016 15 H 3.658320 3.835368 4.932355 3.394207 4.312500 16 C 4.057541 2.494774 3.471852 2.890067 3.984753 17 H 4.429043 3.396200 4.313532 3.840193 4.937399 18 H 5.078195 2.976424 3.811412 3.466650 4.494853 19 C 3.346843 3.783740 4.495587 4.181499 5.088912 20 C 2.248663 4.180644 5.086956 3.778577 4.485866 21 O 3.343449 4.536448 5.410328 4.533153 5.404863 22 O 4.533522 4.530379 5.126654 5.166935 6.112843 23 O 2.931984 5.163335 6.107257 4.520604 5.109938 11 12 13 14 15 11 H 0.000000 12 H 4.883406 0.000000 13 C 2.205374 3.506526 0.000000 14 H 2.590982 4.216914 1.126131 0.000000 15 H 2.488898 4.166142 1.124120 1.800445 0.000000 16 C 3.508089 2.205924 1.522780 2.170617 2.179887 17 H 4.173328 2.488609 2.180836 2.900531 2.292048 18 H 4.215499 2.591874 2.172909 2.265015 2.905940 19 C 4.450822 2.960644 3.474710 4.560869 3.306513 20 C 2.947892 4.462346 2.943785 3.963672 2.409864 21 O 4.094151 4.111412 3.335384 4.374808 2.737688 22 O 5.592663 3.119426 4.328985 5.330551 4.155631 23 O 3.100693 5.604740 3.475468 4.297255 2.695815 16 17 18 19 20 16 C 0.000000 17 H 1.124176 0.000000 18 H 1.125491 1.798074 0.000000 19 C 2.942464 2.413975 3.965098 0.000000 20 C 3.491959 3.339579 4.578066 2.279917 0.000000 21 O 3.346599 2.763941 4.388769 1.409560 1.409862 22 O 3.471521 2.689753 4.298106 1.220621 3.407115 23 O 4.348172 4.192546 5.350644 3.407203 1.220720 21 22 23 21 O 0.000000 22 O 2.234194 0.000000 23 O 2.234546 4.438189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289677 0.703703 -1.099840 2 6 0 -1.377390 1.353278 0.125053 3 6 0 -1.364639 -1.357668 0.144582 4 6 0 0.293048 -0.706417 -1.099037 5 1 0 -0.066580 1.344354 -1.910093 6 1 0 -0.068228 -1.350229 -1.904306 7 6 0 -2.309864 0.685750 -0.668244 8 1 0 -2.920051 1.233798 -1.400535 9 6 0 -2.303873 -0.710866 -0.657609 10 1 0 -2.908544 -1.275231 -1.382018 11 1 0 -1.200994 -2.443541 0.049472 12 1 0 -1.226815 2.439672 0.014672 13 6 0 -0.958527 -0.751508 1.442997 14 1 0 -1.677320 -1.122135 2.226669 15 1 0 0.057485 -1.125913 1.744966 16 6 0 -0.970434 0.771203 1.434735 17 1 0 0.037186 1.166037 1.739006 18 1 0 -1.698324 1.142710 2.208613 19 6 0 1.421710 1.140929 -0.238300 20 6 0 1.426848 -1.138982 -0.237991 21 8 0 2.074088 0.002695 0.277146 22 8 0 1.883971 2.221114 0.092504 23 8 0 1.891047 -2.217067 0.097285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199496 0.8811032 0.6754549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5798343977 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000955 0.000020 0.000537 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504106148438E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014098 -0.000109926 -0.000214429 2 6 0.000104791 0.000085659 0.000325218 3 6 0.000224447 -0.000108287 0.000037258 4 6 0.000107135 0.000105891 0.000071748 5 1 0.000076082 0.000005250 -0.000012245 6 1 -0.000071721 -0.000083340 -0.000081010 7 6 -0.000022663 -0.000040760 0.000124781 8 1 0.000002812 0.000021810 0.000017110 9 6 -0.000110443 0.000016984 -0.000198653 10 1 0.000047896 0.000069985 0.000057556 11 1 0.000002417 -0.000038716 -0.000045557 12 1 -0.000081164 -0.000030133 -0.000087267 13 6 -0.000376602 0.000037012 0.000694258 14 1 0.000052057 -0.000042431 -0.000002209 15 1 -0.000001604 0.000105192 0.000090767 16 6 -0.000127112 -0.000187819 -0.000737325 17 1 0.000013748 0.000042642 -0.000164935 18 1 0.000390477 0.000307240 0.000096636 19 6 -0.000253433 -0.000277674 -0.000090687 20 6 -0.000097728 0.000197694 0.000002372 21 8 -0.000098162 0.000007434 -0.000193195 22 8 0.000148563 0.000258611 -0.000021568 23 8 0.000056110 -0.000342318 0.000331377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737325 RMS 0.000190051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591335 RMS 0.000094017 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08677 -0.00723 0.00482 0.00877 0.01355 Eigenvalues --- 0.01454 0.01779 0.02051 0.02416 0.02574 Eigenvalues --- 0.02711 0.03189 0.03234 0.03572 0.03869 Eigenvalues --- 0.04650 0.04797 0.05347 0.05359 0.06016 Eigenvalues --- 0.06703 0.06993 0.07132 0.07476 0.07606 Eigenvalues --- 0.08165 0.08523 0.10347 0.10551 0.11139 Eigenvalues --- 0.11257 0.12060 0.13321 0.15420 0.15674 Eigenvalues --- 0.16020 0.16364 0.20464 0.22266 0.25056 Eigenvalues --- 0.27610 0.30634 0.32014 0.33165 0.33607 Eigenvalues --- 0.34244 0.34304 0.34332 0.34461 0.34572 Eigenvalues --- 0.35247 0.35774 0.35829 0.36343 0.38926 Eigenvalues --- 0.40277 0.43474 0.52101 0.54777 0.69537 Eigenvalues --- 0.85840 0.94741 1.027811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D36 D15 D30 1 0.52165 0.51926 -0.16199 0.16093 0.15499 R2 D23 D29 D24 D17 1 -0.14261 -0.14030 0.13805 -0.13641 -0.13586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15681 0.52165 0.00010 -0.08677 2 R2 -0.01433 -0.14261 0.00014 -0.00723 3 R3 0.00857 -0.00322 0.00000 0.00482 4 R4 -0.00881 0.03451 -0.00003 0.00877 5 R5 0.04971 -0.09528 -0.00002 0.01355 6 R6 0.00664 -0.00452 -0.00001 0.01454 7 R7 -0.00257 -0.01086 0.00002 0.01779 8 R8 -0.13939 0.51926 0.00002 0.02051 9 R9 0.03148 -0.10249 0.00003 0.02416 10 R10 0.00665 -0.00142 0.00002 0.02574 11 R11 0.02333 -0.00196 -0.00002 0.02711 12 R12 0.00860 -0.00719 0.00003 0.03189 13 R13 0.00039 0.03291 0.00005 0.03234 14 R14 0.00131 -0.00167 0.00002 0.03572 15 R15 -0.02515 0.10041 0.00000 0.03869 16 R16 0.00131 0.00394 -0.00002 0.04650 17 R17 0.00370 -0.00053 -0.00003 0.04797 18 R18 0.00990 0.00879 -0.00005 0.05347 19 R19 -0.01260 -0.00448 -0.00003 0.05359 20 R20 0.38471 0.04000 0.00000 0.06016 21 R21 0.00396 0.00726 -0.00001 0.06703 22 R22 0.00412 0.00156 0.00001 0.06993 23 R23 -0.00880 -0.00047 0.00003 0.07132 24 R24 -0.01144 -0.04477 -0.00002 0.07476 25 R25 -0.01141 0.02308 0.00001 0.07606 26 R26 -0.00372 0.02196 0.00006 0.08165 27 A1 -0.04590 0.00173 0.00010 0.08523 28 A2 0.06178 -0.08972 0.00006 0.10347 29 A3 0.04981 -0.04631 0.00003 0.10551 30 A4 -0.01060 0.04336 0.00002 0.11139 31 A5 0.01809 0.02165 -0.00004 0.11257 32 A6 -0.04392 0.00481 -0.00006 0.12060 33 A7 0.03098 -0.08135 -0.00001 0.13321 34 A8 -0.00480 -0.02096 -0.00002 0.15420 35 A9 -0.00216 -0.04478 0.00000 0.15674 36 A10 0.02521 0.00423 -0.00004 0.16020 37 A11 -0.07007 0.03988 0.00006 0.16364 38 A12 0.03467 0.01465 0.00003 0.20464 39 A13 -0.00001 -0.06659 -0.00020 0.22266 40 A14 0.06927 -0.02838 0.00006 0.25056 41 A15 0.01829 -0.04010 0.00020 0.27610 42 A16 -0.00805 0.03268 0.00019 0.30634 43 A17 -0.02091 0.03403 -0.00007 0.32014 44 A18 -0.00509 -0.01296 0.00009 0.33165 45 A19 0.08497 -0.02233 0.00005 0.33607 46 A20 -0.01863 0.03643 -0.00004 0.34244 47 A21 -0.01389 0.01772 -0.00002 0.34304 48 A22 0.00546 -0.06415 -0.00005 0.34332 49 A23 0.01737 -0.06246 -0.00001 0.34461 50 A24 -0.02146 0.02086 0.00002 0.34572 51 A25 -0.02624 0.01089 -0.00008 0.35247 52 A26 0.01944 0.01474 0.00008 0.35774 53 A27 0.01195 -0.02275 0.00000 0.35829 54 A28 -0.00338 0.02041 0.00021 0.36343 55 A29 -0.00526 0.02002 0.00009 0.38926 56 A30 0.01032 -0.03843 0.00009 0.40277 57 A31 0.00987 -0.01012 -0.00004 0.43474 58 A32 0.02018 -0.00788 -0.00002 0.52101 59 A33 -0.05326 0.01722 -0.00006 0.54777 60 A34 -0.01372 -0.00485 0.00007 0.69537 61 A35 0.02145 -0.02209 -0.00040 0.85840 62 A36 0.01772 0.02502 -0.00020 0.94741 63 A37 -0.05030 0.01503 -0.00100 1.02781 64 A38 0.07460 0.02091 0.000001000.00000 65 A39 0.06177 0.00201 0.000001000.00000 66 A40 0.05211 -0.01772 0.000001000.00000 67 A41 0.05822 -0.00473 0.000001000.00000 68 A42 0.08010 0.02539 0.000001000.00000 69 A43 -0.35696 -0.02919 0.000001000.00000 70 A44 -0.01374 -0.00647 0.000001000.00000 71 A45 0.02489 0.01004 0.000001000.00000 72 A46 -0.01125 -0.00355 0.000001000.00000 73 A47 0.00256 -0.00955 0.000001000.00000 74 A48 0.00559 0.00171 0.000001000.00000 75 A49 -0.00815 0.00786 0.000001000.00000 76 A50 0.00693 -0.02252 0.000001000.00000 77 A51 -0.01038 0.02896 0.000001000.00000 78 D1 0.03479 -0.00722 0.000001000.00000 79 D2 0.00397 0.00666 0.000001000.00000 80 D3 -0.03041 0.00789 0.000001000.00000 81 D4 0.03691 0.00444 0.000001000.00000 82 D5 0.00608 0.01832 0.000001000.00000 83 D6 -0.02829 0.01955 0.000001000.00000 84 D7 0.00894 -0.01260 0.000001000.00000 85 D8 -0.02189 0.00128 0.000001000.00000 86 D9 -0.05627 0.00251 0.000001000.00000 87 D10 -0.01134 -0.00773 0.000001000.00000 88 D11 0.05616 -0.09349 0.000001000.00000 89 D12 -0.05978 0.06429 0.000001000.00000 90 D13 -0.05081 0.08891 0.000001000.00000 91 D14 0.01669 0.00315 0.000001000.00000 92 D15 -0.09925 0.16093 0.000001000.00000 93 D16 0.03348 -0.05009 0.000001000.00000 94 D17 0.10098 -0.13586 0.000001000.00000 95 D18 -0.01496 0.02192 0.000001000.00000 96 D19 -0.01308 -0.00751 0.000001000.00000 97 D20 -0.03082 -0.00362 0.000001000.00000 98 D21 0.01157 0.00234 0.000001000.00000 99 D22 -0.00616 0.00623 0.000001000.00000 100 D23 0.07994 -0.14030 0.000001000.00000 101 D24 0.06220 -0.13641 0.000001000.00000 102 D25 -0.03163 0.04454 0.000001000.00000 103 D26 0.00395 0.06147 0.000001000.00000 104 D27 -0.01442 -0.02865 0.000001000.00000 105 D28 0.02116 -0.01171 0.000001000.00000 106 D29 -0.03488 0.13805 0.000001000.00000 107 D30 0.00070 0.15499 0.000001000.00000 108 D31 -0.03562 -0.01664 0.000001000.00000 109 D32 0.14323 -0.00596 0.000001000.00000 110 D33 -0.21895 -0.04933 0.000001000.00000 111 D34 -0.01884 -0.12930 0.000001000.00000 112 D35 0.16001 -0.11862 0.000001000.00000 113 D36 -0.20217 -0.16199 0.000001000.00000 114 D37 -0.03911 0.02730 0.000001000.00000 115 D38 0.13973 0.03798 0.000001000.00000 116 D39 -0.22245 -0.00539 0.000001000.00000 117 D40 -0.00358 0.01797 0.000001000.00000 118 D41 -0.00561 0.00913 0.000001000.00000 119 D42 0.01363 0.00564 0.000001000.00000 120 D43 -0.00246 0.03515 0.000001000.00000 121 D44 -0.00449 0.02632 0.000001000.00000 122 D45 0.01475 0.02282 0.000001000.00000 123 D46 0.01504 0.00437 0.000001000.00000 124 D47 0.01301 -0.00446 0.000001000.00000 125 D48 0.03225 -0.00796 0.000001000.00000 126 D49 0.07211 -0.04093 0.000001000.00000 127 D50 0.08415 -0.03164 0.000001000.00000 128 D51 -0.00773 0.02766 0.000001000.00000 129 D52 0.00431 0.03695 0.000001000.00000 130 D53 0.08974 -0.12140 0.000001000.00000 131 D54 0.10178 -0.11211 0.000001000.00000 132 D55 -0.09769 0.01533 0.000001000.00000 133 D56 -0.09798 -0.00014 0.000001000.00000 134 D57 -0.09826 0.03938 0.000001000.00000 135 D58 -0.10328 0.10936 0.000001000.00000 136 D59 -0.10357 0.09389 0.000001000.00000 137 D60 -0.10386 0.13341 0.000001000.00000 138 D61 -0.00975 -0.04265 0.000001000.00000 139 D62 -0.01004 -0.05812 0.000001000.00000 140 D63 -0.01033 -0.01861 0.000001000.00000 141 D64 0.01380 -0.03950 0.000001000.00000 142 D65 0.01956 -0.04758 0.000001000.00000 143 D66 -0.08132 0.00413 0.000001000.00000 144 D67 -0.07556 -0.00395 0.000001000.00000 145 D68 -0.09360 0.11315 0.000001000.00000 146 D69 -0.08784 0.10507 0.000001000.00000 147 D70 -0.01216 -0.02643 0.000001000.00000 148 D71 -0.02257 -0.04163 0.000001000.00000 149 D72 0.01943 -0.00619 0.000001000.00000 150 D73 0.00902 -0.02139 0.000001000.00000 151 D74 -0.04126 0.03941 0.000001000.00000 152 D75 -0.02701 0.02082 0.000001000.00000 153 D76 -0.00007 0.00499 0.000001000.00000 154 D77 0.05483 -0.00946 0.000001000.00000 155 D78 -0.12562 -0.02377 0.000001000.00000 156 D79 0.22591 -0.00052 0.000001000.00000 157 D80 0.06184 0.00770 0.000001000.00000 158 D81 -0.11861 -0.00660 0.000001000.00000 159 D82 0.23292 0.01665 0.000001000.00000 160 D83 0.05599 0.01211 0.000001000.00000 161 D84 -0.12446 -0.00220 0.000001000.00000 162 D85 0.22707 0.02105 0.000001000.00000 163 D86 0.10135 -0.08819 0.000001000.00000 164 D87 -0.00290 -0.02759 0.000001000.00000 165 D88 0.01092 -0.03074 0.000001000.00000 166 D89 0.02008 -0.01935 0.000001000.00000 167 D90 0.00142 -0.01526 0.000001000.00000 168 D91 -0.00668 0.04131 0.000001000.00000 169 D92 -0.01121 0.04769 0.000001000.00000 RFO step: Lambda0=1.162159966D-07 Lambda=-7.23097355D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03600125 RMS(Int)= 0.00611397 Iteration 2 RMS(Cart)= 0.00598182 RMS(Int)= 0.00023017 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00022988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09745 0.00016 0.00000 0.00595 0.00615 4.10360 R2 2.66475 -0.00005 0.00000 0.00148 0.00145 2.66620 R3 2.06479 0.00002 0.00000 0.00094 0.00094 2.06573 R4 2.81240 0.00015 0.00000 0.00835 0.00823 2.82063 R5 2.63508 -0.00007 0.00000 0.00010 0.00011 2.63519 R6 2.08308 -0.00001 0.00000 -0.00055 -0.00055 2.08253 R7 2.81543 -0.00003 0.00000 0.00151 0.00183 2.81726 R8 4.10495 0.00016 0.00000 -0.00382 -0.00396 4.10099 R9 2.63481 -0.00009 0.00000 -0.00576 -0.00573 2.62908 R10 2.08294 0.00002 0.00000 0.00093 0.00093 2.08387 R11 2.81451 0.00026 0.00000 0.01336 0.01344 2.82795 R12 2.06445 0.00002 0.00000 0.00199 0.00199 2.06644 R13 2.81183 -0.00001 0.00000 -0.00014 -0.00023 2.81160 R14 2.07778 -0.00001 0.00000 -0.00027 -0.00027 2.07751 R15 2.63932 0.00005 0.00000 -0.00058 -0.00054 2.63878 R16 2.07776 0.00000 0.00000 -0.00057 -0.00057 2.07719 R17 2.12808 -0.00002 0.00000 0.00098 0.00098 2.12905 R18 2.12428 0.00001 0.00000 0.00000 0.00027 2.12455 R19 2.87764 -0.00059 0.00000 -0.00599 -0.00579 2.87184 R20 7.85301 0.00000 0.00000 0.28721 0.28691 8.13991 R21 2.12439 -0.00003 0.00000 -0.00144 -0.00144 2.12295 R22 2.12687 0.00032 0.00000 -0.00113 -0.00113 2.12574 R23 2.66368 -0.00003 0.00000 -0.00287 -0.00279 2.66089 R24 2.30664 -0.00019 0.00000 -0.00447 -0.00439 2.30225 R25 2.66425 -0.00013 0.00000 -0.00885 -0.00888 2.65537 R26 2.30683 -0.00048 0.00000 -0.01265 -0.01265 2.29417 A1 1.87664 -0.00007 0.00000 -0.00716 -0.00808 1.86856 A2 1.56337 0.00001 0.00000 0.01625 0.01662 1.57999 A3 1.74140 0.00004 0.00000 -0.01560 -0.01514 1.72626 A4 2.19880 0.00004 0.00000 0.00003 0.00009 2.19890 A5 1.86673 -0.00003 0.00000 -0.00105 -0.00106 1.86567 A6 2.10022 0.00000 0.00000 0.00317 0.00311 2.10333 A7 1.62016 0.00003 0.00000 -0.01067 -0.01104 1.60911 A8 1.70486 -0.00004 0.00000 -0.00194 -0.00175 1.70311 A9 1.74116 0.00000 0.00000 0.00995 0.01013 1.75129 A10 2.10154 0.00002 0.00000 -0.00003 -0.00001 2.10152 A11 2.08948 -0.00009 0.00000 0.00430 0.00421 2.09369 A12 2.02168 0.00008 0.00000 -0.00303 -0.00297 2.01871 A13 1.61641 -0.00002 0.00000 0.01142 0.01106 1.62747 A14 1.70384 0.00000 0.00000 -0.01125 -0.01098 1.69286 A15 1.74061 0.00005 0.00000 0.00109 0.00126 1.74187 A16 2.10293 -0.00002 0.00000 -0.00068 -0.00061 2.10232 A17 2.09031 0.00000 0.00000 -0.00607 -0.00606 2.08424 A18 2.02160 0.00001 0.00000 0.00603 0.00596 2.02755 A19 1.87371 0.00002 0.00000 0.00549 0.00487 1.87859 A20 2.19952 0.00002 0.00000 -0.00029 -0.00026 2.19925 A21 1.86801 -0.00008 0.00000 -0.00856 -0.00858 1.85943 A22 1.56375 0.00001 0.00000 -0.00782 -0.00761 1.55614 A23 1.73456 0.00004 0.00000 0.02034 0.02073 1.75529 A24 2.10275 0.00003 0.00000 0.00124 0.00113 2.10388 A25 2.10761 0.00002 0.00000 0.00014 0.00020 2.10781 A26 2.06178 -0.00005 0.00000 0.00143 0.00131 2.06309 A27 2.10120 0.00003 0.00000 -0.00155 -0.00151 2.09969 A28 2.06139 0.00000 0.00000 -0.00261 -0.00271 2.05868 A29 2.10763 0.00001 0.00000 0.00194 0.00197 2.10960 A30 2.10122 0.00000 0.00000 0.00207 0.00208 2.10330 A31 1.87411 0.00002 0.00000 0.00008 -0.00005 1.87406 A32 1.92312 0.00006 0.00000 0.00460 0.00504 1.92816 A33 1.98243 -0.00014 0.00000 -0.00089 -0.00137 1.98106 A34 1.85495 -0.00003 0.00000 -0.00083 -0.00106 1.85389 A35 1.90486 0.00005 0.00000 -0.00759 -0.00716 1.89770 A36 1.91939 0.00004 0.00000 0.00433 0.00426 1.92365 A37 1.59298 0.00001 0.00000 -0.05631 -0.05601 1.53696 A38 1.97967 0.00027 0.00000 -0.00126 -0.00157 1.97810 A39 1.92361 0.00000 0.00000 -0.00236 -0.00221 1.92140 A40 1.87425 -0.00005 0.00000 -0.00077 -0.00074 1.87352 A41 1.92062 -0.00017 0.00000 0.00122 0.00118 1.92179 A42 1.90858 -0.00024 0.00000 0.00379 0.00402 1.91260 A43 1.85213 0.00018 0.00000 -0.00055 -0.00060 1.85153 A44 1.90339 0.00004 0.00000 0.00381 0.00366 1.90705 A45 2.35312 0.00003 0.00000 0.00120 0.00169 2.35482 A46 2.02664 -0.00007 0.00000 -0.00499 -0.00534 2.02131 A47 1.90269 0.00017 0.00000 0.01400 0.01388 1.91657 A48 2.35383 -0.00002 0.00000 -0.00259 -0.00253 2.35130 A49 2.02666 -0.00015 0.00000 -0.01141 -0.01135 2.01531 A50 1.88370 -0.00010 0.00000 -0.00798 -0.00793 1.87576 A51 0.68970 0.00014 0.00000 -0.01620 -0.01638 0.67331 D1 -1.02839 -0.00004 0.00000 -0.05276 -0.05268 -1.08107 D2 3.13944 -0.00005 0.00000 -0.05046 -0.05042 3.08902 D3 1.08007 -0.00012 0.00000 -0.04921 -0.04933 1.03074 D4 1.20327 -0.00001 0.00000 -0.04802 -0.04798 1.15529 D5 -0.91209 -0.00002 0.00000 -0.04571 -0.04571 -0.95780 D6 -2.97146 -0.00009 0.00000 -0.04446 -0.04463 -3.01608 D7 -2.97253 0.00000 0.00000 -0.04307 -0.04312 -3.01565 D8 1.19530 -0.00002 0.00000 -0.04076 -0.04085 1.15445 D9 -0.86407 -0.00009 0.00000 -0.03951 -0.03977 -0.90384 D10 -0.00878 -0.00001 0.00000 0.06172 0.06164 0.05286 D11 1.78192 0.00004 0.00000 0.05568 0.05538 1.83730 D12 -1.85751 -0.00002 0.00000 0.04015 0.03992 -1.81760 D13 -1.80102 0.00002 0.00000 0.04597 0.04611 -1.75490 D14 -0.01032 0.00007 0.00000 0.03992 0.03985 0.02954 D15 2.63343 0.00000 0.00000 0.02439 0.02439 2.65783 D16 1.84831 0.00000 0.00000 0.04078 0.04094 1.88925 D17 -2.64417 0.00004 0.00000 0.03474 0.03468 -2.60949 D18 -0.00042 -0.00002 0.00000 0.01920 0.01922 0.01880 D19 1.93954 -0.00003 0.00000 -0.02520 -0.02596 1.91357 D20 -1.21004 0.00002 0.00000 -0.02137 -0.02214 -1.23218 D21 -0.01236 0.00004 0.00000 -0.01087 -0.01095 -0.02331 D22 3.12125 0.00009 0.00000 -0.00705 -0.00713 3.11412 D23 -2.68064 0.00000 0.00000 -0.01471 -0.01482 -2.69546 D24 0.45297 0.00005 0.00000 -0.01089 -0.01100 0.44197 D25 -1.77557 0.00001 0.00000 0.00385 0.00380 -1.77177 D26 1.19675 0.00003 0.00000 0.00384 0.00369 1.20044 D27 -0.01955 -0.00002 0.00000 -0.00490 -0.00493 -0.02447 D28 2.95277 0.00000 0.00000 -0.00491 -0.00503 2.94774 D29 2.71126 0.00001 0.00000 -0.00215 -0.00216 2.70910 D30 -0.59961 0.00002 0.00000 -0.00216 -0.00227 -0.60188 D31 -1.14936 -0.00003 0.00000 -0.02362 -0.02320 -1.17256 D32 1.01291 -0.00004 0.00000 -0.02475 -0.02450 0.98842 D33 3.02303 0.00014 0.00000 -0.02706 -0.02676 2.99628 D34 0.57792 -0.00001 0.00000 -0.02907 -0.02898 0.54894 D35 2.74019 -0.00003 0.00000 -0.03021 -0.03028 2.70991 D36 -1.53287 0.00015 0.00000 -0.03252 -0.03254 -1.56541 D37 -2.95631 0.00000 0.00000 -0.02586 -0.02577 -2.98208 D38 -0.79405 -0.00002 0.00000 -0.02700 -0.02706 -0.82111 D39 1.21607 0.00016 0.00000 -0.02930 -0.02932 1.18675 D40 1.04393 0.00003 0.00000 -0.05103 -0.05112 0.99281 D41 -1.18796 0.00000 0.00000 -0.04896 -0.04899 -1.23695 D42 2.98582 -0.00003 0.00000 -0.05059 -0.05056 2.93526 D43 -3.12332 0.00001 0.00000 -0.05114 -0.05125 3.10861 D44 0.92798 -0.00002 0.00000 -0.04906 -0.04913 0.87885 D45 -1.18143 -0.00005 0.00000 -0.05069 -0.05069 -1.23212 D46 -1.06444 0.00003 0.00000 -0.04757 -0.04764 -1.11208 D47 2.98686 0.00000 0.00000 -0.04549 -0.04551 2.94135 D48 0.87745 -0.00003 0.00000 -0.04712 -0.04708 0.83037 D49 -1.19625 -0.00004 0.00000 0.00128 0.00146 -1.19479 D50 1.77378 0.00003 0.00000 0.01062 0.01071 1.78448 D51 -2.94903 -0.00002 0.00000 0.00762 0.00770 -2.94132 D52 0.02100 0.00004 0.00000 0.01696 0.01695 0.03795 D53 0.59738 0.00001 0.00000 0.00831 0.00839 0.60577 D54 -2.71578 0.00007 0.00000 0.01764 0.01763 -2.69814 D55 -3.02007 -0.00006 0.00000 -0.03625 -0.03657 -3.05664 D56 -1.00694 -0.00005 0.00000 -0.03479 -0.03523 -1.04216 D57 1.15537 -0.00005 0.00000 -0.02620 -0.02670 1.12867 D58 1.54038 -0.00006 0.00000 -0.04882 -0.04877 1.49161 D59 -2.72968 -0.00005 0.00000 -0.04737 -0.04742 -2.77710 D60 -0.56737 -0.00005 0.00000 -0.03877 -0.03890 -0.60627 D61 -1.21460 -0.00003 0.00000 -0.04682 -0.04679 -1.26139 D62 0.79853 -0.00002 0.00000 -0.04537 -0.04544 0.75309 D63 2.96084 -0.00002 0.00000 -0.03677 -0.03692 2.92392 D64 0.01306 -0.00001 0.00000 -0.02150 -0.02175 -0.00869 D65 -3.12675 0.00003 0.00000 -0.02051 -0.02070 3.13574 D66 -1.93333 -0.00002 0.00000 -0.03294 -0.03259 -1.96592 D67 1.21004 0.00002 0.00000 -0.03195 -0.03154 1.17850 D68 2.68997 -0.00007 0.00000 -0.03630 -0.03645 2.65352 D69 -0.44984 -0.00002 0.00000 -0.03531 -0.03539 -0.48524 D70 -0.00128 0.00004 0.00000 0.01004 0.01004 0.00876 D71 -2.97196 -0.00003 0.00000 0.00076 0.00084 -2.97112 D72 2.97168 0.00006 0.00000 0.01020 0.01011 2.98179 D73 0.00100 -0.00001 0.00000 0.00091 0.00090 0.00190 D74 1.67042 -0.00010 0.00000 -0.01658 -0.01609 1.65433 D75 -2.58758 -0.00006 0.00000 -0.01463 -0.01419 -2.60177 D76 -0.52796 0.00001 0.00000 -0.02184 -0.02106 -0.54902 D77 -0.00695 0.00004 0.00000 0.04516 0.04508 0.03812 D78 -2.17085 -0.00003 0.00000 0.04825 0.04822 -2.12264 D79 2.08440 -0.00001 0.00000 0.04602 0.04593 2.13033 D80 -2.09732 0.00006 0.00000 0.05097 0.05101 -2.04630 D81 2.02197 -0.00001 0.00000 0.05406 0.05415 2.07612 D82 -0.00596 0.00001 0.00000 0.05183 0.05186 0.04590 D83 2.15738 0.00005 0.00000 0.05389 0.05402 2.21140 D84 -0.00652 -0.00002 0.00000 0.05698 0.05716 0.05064 D85 -2.03445 0.00000 0.00000 0.05475 0.05487 -1.97958 D86 -1.40779 0.00010 0.00000 -0.00154 -0.00209 -1.40988 D87 0.02054 -0.00005 0.00000 -0.00278 -0.00280 0.01774 D88 -3.11475 -0.00008 0.00000 -0.00582 -0.00584 -3.12058 D89 2.03750 -0.00011 0.00000 -0.00559 -0.00594 2.03156 D90 -1.11250 -0.00006 0.00000 -0.00153 -0.00190 -1.11440 D91 -0.02079 0.00003 0.00000 0.01466 0.01487 -0.00592 D92 3.11940 0.00000 0.00000 0.01388 0.01405 3.13344 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.167588 0.001800 NO RMS Displacement 0.038538 0.001200 NO Predicted change in Energy=-7.931874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269668 -0.690090 0.688951 2 6 0 0.603590 0.145458 2.493063 3 6 0 1.272866 1.782861 0.443076 4 6 0 0.033828 0.195718 -0.366438 5 1 0 0.219082 -1.648223 0.884025 6 1 0 0.781268 0.032645 -1.147792 7 6 0 1.894606 0.057069 1.973397 8 1 0 2.568517 -0.756793 2.276865 9 6 0 2.238044 0.897655 0.912570 10 1 0 3.182969 0.753634 0.369786 11 1 0 1.427488 2.328198 -0.502825 12 1 0 0.233366 -0.615048 3.199484 13 6 0 0.305518 2.394681 1.407122 14 1 0 0.798921 3.308089 1.844810 15 1 0 -0.609884 2.760743 0.866749 16 6 0 -0.091069 1.463690 2.540923 17 1 0 -1.204354 1.313235 2.545714 18 1 0 0.163155 1.941105 3.527247 19 6 0 -1.712253 -0.494292 1.018349 20 6 0 -1.215679 0.947976 -0.660534 21 8 0 -2.244966 0.513417 0.191647 22 8 0 -2.490286 -0.998350 1.808819 23 8 0 -1.523066 1.818866 -1.448518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171530 0.000000 3 C 2.924954 2.707668 0.000000 4 C 1.410890 2.916145 2.170150 0.000000 5 H 1.093137 2.440111 3.616246 2.235642 0.000000 6 H 2.236165 3.646933 2.415737 1.093513 2.696229 7 C 2.625287 1.394484 2.388891 2.992749 2.627191 8 H 3.252878 2.172955 3.389887 3.784043 2.873064 9 C 2.976501 2.394827 1.391252 2.643321 3.249387 10 H 3.755916 3.395788 2.170983 3.281826 3.849413 11 H 3.662066 3.797171 1.102737 2.551149 4.381269 12 H 2.561533 1.102028 3.798462 3.662371 2.535549 13 C 3.219072 2.515377 1.496486 2.838092 4.077521 14 H 4.296898 3.234289 2.125042 3.893821 5.081767 15 H 3.472119 3.310156 2.163447 2.917957 4.486254 16 C 2.846133 1.490832 2.522529 3.174288 3.539140 17 H 2.886957 2.152937 3.283026 3.355976 3.682067 18 H 3.894413 2.118459 3.281556 4.268944 4.457917 19 C 1.492612 2.819076 3.798329 2.332927 2.253809 20 C 2.323640 3.728129 2.847428 1.487834 3.344316 21 O 2.365912 3.680514 3.748313 2.367550 3.350165 22 O 2.506047 3.368762 4.874598 3.539590 2.935687 23 O 3.526279 4.781111 3.375894 2.495882 4.527311 6 7 8 9 10 6 H 0.000000 7 C 3.313900 0.000000 8 H 3.942810 1.099373 0.000000 9 C 2.667495 1.396384 2.169727 0.000000 10 H 2.931046 2.171785 2.509162 1.099199 0.000000 11 H 2.470454 3.392329 4.306483 2.169515 2.514440 12 H 4.429278 2.171347 2.514806 3.396613 4.310526 13 C 3.511856 2.882759 3.976105 2.494058 3.471141 14 H 4.436723 3.433103 4.454370 2.958097 3.792706 15 H 3.665542 3.847986 4.946082 3.403512 4.319860 16 C 4.051602 2.498715 3.474719 2.897706 3.992160 17 H 4.384585 3.392499 4.311827 3.832750 4.929140 18 H 5.087265 2.993654 3.824640 3.497212 4.527574 19 C 3.344768 3.771676 4.469649 4.189696 5.093245 20 C 2.250121 4.171951 5.084750 3.795443 4.521883 21 O 3.344148 4.529783 5.397331 4.556835 5.436167 22 O 4.528528 4.513122 5.086148 5.172543 6.109508 23 O 2.931036 5.147224 6.103569 4.535340 5.156327 11 12 13 14 15 11 H 0.000000 12 H 4.878085 0.000000 13 C 2.216108 3.503746 0.000000 14 H 2.620434 4.188794 1.126647 0.000000 15 H 2.492732 4.189115 1.124262 1.800256 0.000000 16 C 3.509671 2.204566 1.519714 2.162976 2.180453 17 H 4.153352 2.492534 2.178447 2.912700 2.295125 18 H 4.241445 2.578037 2.172770 2.259080 2.889229 19 C 4.487582 2.925297 3.545237 4.631105 3.439979 20 C 2.986003 4.409366 2.946556 3.988169 2.446570 21 O 4.154833 4.057418 3.394333 4.450661 2.860023 22 O 5.635474 3.082069 4.414809 5.419003 4.307457 23 O 3.139988 5.532894 3.439471 4.295977 2.661108 16 17 18 19 20 16 C 0.000000 17 H 1.123416 0.000000 18 H 1.124895 1.796582 0.000000 19 C 2.963134 2.420322 3.967729 0.000000 20 C 3.432205 3.227006 4.519402 2.268341 0.000000 21 O 3.325867 2.695221 4.354717 1.408083 1.405164 22 O 3.514806 2.745917 4.316727 1.218299 3.392714 23 O 4.253517 4.038704 5.255142 3.387024 1.214025 21 22 23 21 O 0.000000 22 O 2.227301 0.000000 23 O 2.217088 4.413895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310945 0.718481 -1.090852 2 6 0 -1.305748 1.379719 0.199345 3 6 0 -1.438027 -1.321365 0.064776 4 6 0 0.272687 -0.691721 -1.112745 5 1 0 -0.038046 1.382938 -1.885617 6 1 0 -0.087258 -1.312332 -1.938003 7 6 0 -2.271652 0.807525 -0.627825 8 1 0 -2.855206 1.427455 -1.323363 9 6 0 -2.336275 -0.585419 -0.701457 10 1 0 -2.968562 -1.075677 -1.455181 11 1 0 -1.321576 -2.405726 -0.098412 12 1 0 -1.098432 2.460932 0.149701 13 6 0 -1.025225 -0.808060 1.408496 14 1 0 -1.799174 -1.150980 2.151962 15 1 0 -0.054265 -1.276694 1.727217 16 6 0 -0.923525 0.706849 1.473601 17 1 0 0.115033 1.011690 1.774487 18 1 0 -1.607769 1.096503 2.276949 19 6 0 1.467025 1.107761 -0.230717 20 6 0 1.387770 -1.159146 -0.245706 21 8 0 2.083315 -0.053815 0.272895 22 8 0 1.969081 2.164514 0.109085 23 8 0 1.808529 -2.246430 0.092865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251659 0.8775332 0.6760070 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5990541871 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.015892 0.000853 0.017546 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499859947984E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002536906 0.000739670 0.000300842 2 6 0.000107461 -0.000427698 0.000305262 3 6 -0.005765364 0.004435205 0.000998139 4 6 -0.000489618 -0.001813434 0.002119278 5 1 -0.000506145 0.000599425 0.000204385 6 1 -0.000476663 0.000330978 0.000563785 7 6 0.000215032 -0.000381996 0.000759649 8 1 -0.000056118 -0.000237706 0.000086539 9 6 0.001707760 -0.001293224 0.001180041 10 1 0.000099072 -0.000319521 -0.000155246 11 1 -0.000346186 0.000513962 0.000935523 12 1 -0.000056288 -0.000324050 0.000067598 13 6 0.003000014 0.000122546 -0.003060093 14 1 0.000335095 -0.000025777 -0.000957560 15 1 0.000543672 -0.000844171 -0.000306991 16 6 0.000070562 -0.002835771 -0.000686261 17 1 -0.000645621 -0.000064285 -0.000186957 18 1 0.000552544 0.000626899 0.000288365 19 6 0.004284349 -0.000284931 -0.000861829 20 6 0.004665434 -0.005219463 0.003331049 21 8 0.000491529 -0.002577907 0.002866923 22 8 -0.002410833 -0.002835630 0.003927887 23 8 -0.002782783 0.012116878 -0.011720326 ------------------------------------------------------------------- Cartesian Forces: Max 0.012116878 RMS 0.002757841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017004016 RMS 0.001678499 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 50 51 52 54 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08703 -0.00315 0.00149 0.00681 0.01198 Eigenvalues --- 0.01390 0.01710 0.02034 0.02355 0.02543 Eigenvalues --- 0.02665 0.03067 0.03213 0.03565 0.03867 Eigenvalues --- 0.04641 0.04770 0.05227 0.05395 0.06045 Eigenvalues --- 0.06720 0.06965 0.07076 0.07481 0.07673 Eigenvalues --- 0.08048 0.08391 0.10291 0.10520 0.11095 Eigenvalues --- 0.11270 0.12059 0.13249 0.15330 0.15691 Eigenvalues --- 0.16048 0.16299 0.20428 0.22905 0.25183 Eigenvalues --- 0.28199 0.31052 0.32028 0.33295 0.33662 Eigenvalues --- 0.34250 0.34303 0.34347 0.34460 0.34607 Eigenvalues --- 0.35334 0.35792 0.35830 0.36678 0.39053 Eigenvalues --- 0.40382 0.43655 0.52075 0.54958 0.69480 Eigenvalues --- 0.86530 0.96718 1.011211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D36 D30 1 0.52679 0.51879 0.15919 -0.15810 0.15412 R2 D29 D60 D17 D23 1 -0.14237 0.13674 0.13628 -0.13536 -0.13444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16070 0.52679 -0.00045 -0.08703 2 R2 -0.01157 -0.14237 0.00081 -0.00315 3 R3 0.00865 -0.00321 -0.00057 0.00149 4 R4 -0.00920 0.03577 -0.00003 0.00681 5 R5 0.04967 -0.09619 -0.00005 0.01198 6 R6 0.00671 -0.00471 -0.00004 0.01390 7 R7 -0.00243 -0.01199 -0.00030 0.01710 8 R8 -0.14452 0.51879 -0.00011 0.02034 9 R9 0.03391 -0.10475 0.00003 0.02355 10 R10 0.00660 -0.00129 -0.00004 0.02543 11 R11 0.02264 -0.00062 0.00007 0.02665 12 R12 0.00859 -0.00691 -0.00004 0.03067 13 R13 0.00100 0.03227 0.00013 0.03213 14 R14 0.00120 -0.00177 -0.00005 0.03565 15 R15 -0.02382 0.10133 -0.00026 0.03867 16 R16 0.00122 0.00411 0.00031 0.04641 17 R17 0.00342 -0.00036 0.00017 0.04770 18 R18 0.00939 0.00772 -0.00010 0.05227 19 R19 -0.01330 -0.00348 0.00013 0.05395 20 R20 0.35407 0.02173 -0.00044 0.06045 21 R21 0.00388 0.00712 -0.00014 0.06720 22 R22 0.00402 -0.00043 -0.00031 0.06965 23 R23 -0.00901 -0.00009 -0.00021 0.07076 24 R24 -0.01103 -0.04473 0.00004 0.07481 25 R25 -0.01082 0.02057 -0.00079 0.07673 26 R26 -0.00266 0.02039 0.00061 0.08048 27 A1 -0.04352 0.00178 0.00033 0.08391 28 A2 0.06123 -0.08936 -0.00041 0.10291 29 A3 0.05142 -0.04746 0.00014 0.10520 30 A4 -0.01187 0.04422 0.00017 0.11095 31 A5 0.01801 0.02025 0.00008 0.11270 32 A6 -0.04382 0.00516 -0.00022 0.12059 33 A7 0.03241 -0.08083 -0.00024 0.13249 34 A8 -0.00312 -0.02279 -0.00018 0.15330 35 A9 -0.00126 -0.04368 -0.00019 0.15691 36 A10 0.02532 0.00348 0.00069 0.16048 37 A11 -0.07135 0.04019 0.00123 0.16299 38 A12 0.03436 0.01468 0.00037 0.20428 39 A13 0.00020 -0.06463 0.00442 0.22905 40 A14 0.06873 -0.03311 -0.00196 0.25183 41 A15 0.02031 -0.04114 -0.00490 0.28199 42 A16 -0.00815 0.03317 0.00452 0.31052 43 A17 -0.02145 0.03454 0.00118 0.32028 44 A18 -0.00529 -0.01236 -0.00228 0.33295 45 A19 0.08295 -0.02235 -0.00205 0.33662 46 A20 -0.01962 0.03624 0.00069 0.34250 47 A21 -0.01420 0.01701 0.00015 0.34303 48 A22 0.00743 -0.06202 0.00110 0.34347 49 A23 0.01812 -0.06189 0.00028 0.34460 50 A24 -0.02231 0.02291 -0.00119 0.34607 51 A25 -0.02514 0.01069 0.00215 0.35334 52 A26 0.01735 0.01644 -0.00122 0.35792 53 A27 0.01300 -0.02417 -0.00012 0.35830 54 A28 -0.00306 0.01896 -0.00499 0.36678 55 A29 -0.00559 0.02088 -0.00181 0.39053 56 A30 0.01025 -0.03758 -0.00320 0.40382 57 A31 0.00986 -0.00994 0.00189 0.43655 58 A32 0.01998 -0.00970 -0.00097 0.52075 59 A33 -0.05579 0.02138 0.00319 0.54958 60 A34 -0.01355 -0.00441 0.00025 0.69480 61 A35 0.02241 -0.02541 0.00910 0.86530 62 A36 0.01951 0.02489 0.01567 0.96718 63 A37 -0.04443 0.01693 0.00116 1.01121 64 A38 0.07572 0.01644 0.000001000.00000 65 A39 0.06476 0.00095 0.000001000.00000 66 A40 0.05520 -0.01852 0.000001000.00000 67 A41 0.05998 -0.00167 0.000001000.00000 68 A42 0.08172 0.02946 0.000001000.00000 69 A43 -0.36796 -0.02983 0.000001000.00000 70 A44 -0.01347 -0.00515 0.000001000.00000 71 A45 0.02433 0.01060 0.000001000.00000 72 A46 -0.01091 -0.00543 0.000001000.00000 73 A47 0.00243 -0.00764 0.000001000.00000 74 A48 0.00504 0.00110 0.000001000.00000 75 A49 -0.00748 0.00657 0.000001000.00000 76 A50 0.00753 -0.02429 0.000001000.00000 77 A51 -0.01033 0.03327 0.000001000.00000 78 D1 0.03967 -0.01022 0.000001000.00000 79 D2 0.00854 0.00352 0.000001000.00000 80 D3 -0.02623 0.00528 0.000001000.00000 81 D4 0.04024 0.00230 0.000001000.00000 82 D5 0.00910 0.01604 0.000001000.00000 83 D6 -0.02567 0.01781 0.000001000.00000 84 D7 0.01258 -0.01426 0.000001000.00000 85 D8 -0.01855 -0.00052 0.000001000.00000 86 D9 -0.05333 0.00124 0.000001000.00000 87 D10 -0.01463 -0.00810 0.000001000.00000 88 D11 0.05316 -0.09106 0.000001000.00000 89 D12 -0.06293 0.06353 0.000001000.00000 90 D13 -0.05449 0.08756 0.000001000.00000 91 D14 0.01330 0.00460 0.000001000.00000 92 D15 -0.10279 0.15919 0.000001000.00000 93 D16 0.03281 -0.05239 0.000001000.00000 94 D17 0.10060 -0.13536 0.000001000.00000 95 D18 -0.01549 0.01923 0.000001000.00000 96 D19 -0.01029 -0.00113 0.000001000.00000 97 D20 -0.02789 0.00689 0.000001000.00000 98 D21 0.01191 0.00947 0.000001000.00000 99 D22 -0.00568 0.01750 0.000001000.00000 100 D23 0.08375 -0.13444 0.000001000.00000 101 D24 0.06616 -0.12641 0.000001000.00000 102 D25 -0.03299 0.04419 0.000001000.00000 103 D26 0.00307 0.06157 0.000001000.00000 104 D27 -0.01345 -0.03068 0.000001000.00000 105 D28 0.02261 -0.01330 0.000001000.00000 106 D29 -0.03850 0.13674 0.000001000.00000 107 D30 -0.00244 0.15412 0.000001000.00000 108 D31 -0.03125 -0.01204 0.000001000.00000 109 D32 0.15208 -0.00152 0.000001000.00000 110 D33 -0.21950 -0.04650 0.000001000.00000 111 D34 -0.01300 -0.12364 0.000001000.00000 112 D35 0.17033 -0.11312 0.000001000.00000 113 D36 -0.20125 -0.15810 0.000001000.00000 114 D37 -0.03745 0.03325 0.000001000.00000 115 D38 0.14587 0.04377 0.000001000.00000 116 D39 -0.22571 -0.00121 0.000001000.00000 117 D40 -0.00063 0.01451 0.000001000.00000 118 D41 -0.00135 0.00491 0.000001000.00000 119 D42 0.01817 0.00032 0.000001000.00000 120 D43 0.00078 0.03209 0.000001000.00000 121 D44 0.00006 0.02250 0.000001000.00000 122 D45 0.01958 0.01791 0.000001000.00000 123 D46 0.01797 0.00104 0.000001000.00000 124 D47 0.01725 -0.00856 0.000001000.00000 125 D48 0.03677 -0.01315 0.000001000.00000 126 D49 0.07063 -0.03973 0.000001000.00000 127 D50 0.08273 -0.02766 0.000001000.00000 128 D51 -0.00868 0.03292 0.000001000.00000 129 D52 0.00343 0.04499 0.000001000.00000 130 D53 0.09031 -0.11932 0.000001000.00000 131 D54 0.10241 -0.10725 0.000001000.00000 132 D55 -0.09238 0.01919 0.000001000.00000 133 D56 -0.09248 0.00327 0.000001000.00000 134 D57 -0.09287 0.04466 0.000001000.00000 135 D58 -0.09905 0.11081 0.000001000.00000 136 D59 -0.09915 0.09489 0.000001000.00000 137 D60 -0.09954 0.13628 0.000001000.00000 138 D61 -0.00374 -0.04486 0.000001000.00000 139 D62 -0.00384 -0.06078 0.000001000.00000 140 D63 -0.00423 -0.01939 0.000001000.00000 141 D64 0.01464 -0.04263 0.000001000.00000 142 D65 0.02071 -0.05377 0.000001000.00000 143 D66 -0.07854 0.00083 0.000001000.00000 144 D67 -0.07247 -0.01031 0.000001000.00000 145 D68 -0.09299 0.10660 0.000001000.00000 146 D69 -0.08692 0.09545 0.000001000.00000 147 D70 -0.01263 -0.02977 0.000001000.00000 148 D71 -0.02316 -0.04745 0.000001000.00000 149 D72 0.01942 -0.00899 0.000001000.00000 150 D73 0.00889 -0.02667 0.000001000.00000 151 D74 -0.03779 0.04147 0.000001000.00000 152 D75 -0.02357 0.02234 0.000001000.00000 153 D76 0.00548 0.00266 0.000001000.00000 154 D77 0.04936 -0.01552 0.000001000.00000 155 D78 -0.13662 -0.02748 0.000001000.00000 156 D79 0.22680 -0.00759 0.000001000.00000 157 D80 0.05686 0.00100 0.000001000.00000 158 D81 -0.12912 -0.01096 0.000001000.00000 159 D82 0.23429 0.00893 0.000001000.00000 160 D83 0.04938 0.00706 0.000001000.00000 161 D84 -0.13660 -0.00490 0.000001000.00000 162 D85 0.22681 0.01499 0.000001000.00000 163 D86 0.09835 -0.09472 0.000001000.00000 164 D87 -0.00292 -0.03662 0.000001000.00000 165 D88 0.01082 -0.04298 0.000001000.00000 166 D89 0.01952 -0.02702 0.000001000.00000 167 D90 0.00107 -0.01860 0.000001000.00000 168 D91 -0.00708 0.04835 0.000001000.00000 169 D92 -0.01184 0.05712 0.000001000.00000 RFO step: Lambda0=2.284410410D-06 Lambda=-3.41511762D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06764595 RMS(Int)= 0.00238135 Iteration 2 RMS(Cart)= 0.00273791 RMS(Int)= 0.00092906 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00092904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10360 -0.00066 0.00000 0.02991 0.02942 4.13301 R2 2.66620 0.00136 0.00000 -0.00320 -0.00281 2.66338 R3 2.06573 -0.00072 0.00000 -0.00524 -0.00524 2.06049 R4 2.82063 -0.00325 0.00000 -0.02221 -0.02149 2.79913 R5 2.63519 -0.00046 0.00000 -0.00526 -0.00509 2.63011 R6 2.08253 0.00029 0.00000 0.00099 0.00099 2.08352 R7 2.81726 -0.00067 0.00000 -0.00113 -0.00090 2.81636 R8 4.10099 -0.00069 0.00000 -0.01771 -0.01716 4.08383 R9 2.62908 0.00319 0.00000 0.01823 0.01836 2.64745 R10 2.08387 -0.00060 0.00000 -0.00282 -0.00282 2.08105 R11 2.82795 -0.00504 0.00000 -0.03103 -0.03156 2.79639 R12 2.06644 -0.00078 0.00000 -0.00171 -0.00171 2.06473 R13 2.81160 0.00106 0.00000 0.01436 0.01420 2.82579 R14 2.07751 0.00017 0.00000 0.00044 0.00044 2.07795 R15 2.63878 0.00025 0.00000 -0.00063 -0.00031 2.63848 R16 2.07719 0.00020 0.00000 0.00050 0.00050 2.07769 R17 2.12905 -0.00025 0.00000 -0.00337 -0.00337 2.12568 R18 2.12455 -0.00061 0.00000 -0.00647 -0.00581 2.11874 R19 2.87184 0.00181 0.00000 0.01336 0.01410 2.88594 R20 8.13991 0.00084 0.00000 0.13718 0.13537 8.27529 R21 2.12295 0.00065 0.00000 -0.00032 -0.00032 2.12263 R22 2.12574 0.00064 0.00000 0.00337 0.00337 2.12911 R23 2.66089 0.00166 0.00000 0.01289 0.01345 2.67434 R24 2.30225 0.00433 0.00000 0.01353 0.01558 2.31783 R25 2.65537 0.00440 0.00000 0.01974 0.02033 2.67571 R26 2.29417 0.01700 0.00000 0.03965 0.03965 2.33382 A1 1.86856 0.00030 0.00000 -0.00581 -0.00874 1.85983 A2 1.57999 -0.00027 0.00000 0.01588 0.01729 1.59728 A3 1.72626 -0.00062 0.00000 -0.04178 -0.04049 1.68577 A4 2.19890 0.00001 0.00000 -0.00272 -0.00279 2.19611 A5 1.86567 0.00078 0.00000 0.01181 0.01204 1.87771 A6 2.10333 -0.00054 0.00000 0.00446 0.00403 2.10736 A7 1.60911 0.00101 0.00000 -0.02173 -0.02158 1.58753 A8 1.70311 0.00019 0.00000 -0.03072 -0.02960 1.67351 A9 1.75129 -0.00136 0.00000 0.02174 0.02013 1.77142 A10 2.10152 -0.00029 0.00000 0.01816 0.01748 2.11900 A11 2.09369 -0.00029 0.00000 -0.00660 -0.00640 2.08729 A12 2.01871 0.00061 0.00000 0.00090 0.00109 2.01980 A13 1.62747 0.00029 0.00000 0.03590 0.03527 1.66273 A14 1.69286 -0.00009 0.00000 -0.02619 -0.02434 1.66852 A15 1.74187 -0.00017 0.00000 -0.03941 -0.04113 1.70074 A16 2.10232 0.00015 0.00000 0.00166 0.00180 2.10412 A17 2.08424 -0.00019 0.00000 0.00352 0.00444 2.08869 A18 2.02755 0.00003 0.00000 0.00594 0.00459 2.03214 A19 1.87859 -0.00021 0.00000 0.00276 0.00016 1.87874 A20 2.19925 -0.00058 0.00000 -0.01002 -0.01026 2.18899 A21 1.85943 0.00224 0.00000 0.01007 0.00937 1.86881 A22 1.55614 0.00076 0.00000 -0.01189 -0.01050 1.54565 A23 1.75529 -0.00150 0.00000 0.05018 0.05091 1.80620 A24 2.10388 -0.00137 0.00000 -0.01980 -0.01957 2.08431 A25 2.10781 0.00000 0.00000 0.00671 0.00683 2.11464 A26 2.06309 -0.00040 0.00000 -0.00607 -0.00634 2.05675 A27 2.09969 0.00039 0.00000 -0.00008 -0.00002 2.09967 A28 2.05868 0.00027 0.00000 0.00672 0.00630 2.06497 A29 2.10960 0.00002 0.00000 0.00211 0.00220 2.11179 A30 2.10330 -0.00032 0.00000 -0.00502 -0.00504 2.09826 A31 1.87406 -0.00072 0.00000 0.00746 0.00847 1.88253 A32 1.92816 0.00028 0.00000 -0.01369 -0.01470 1.91346 A33 1.98106 0.00017 0.00000 -0.00205 -0.00296 1.97810 A34 1.85389 0.00028 0.00000 0.00471 0.00431 1.85821 A35 1.89770 0.00059 0.00000 -0.00153 -0.00159 1.89611 A36 1.92365 -0.00058 0.00000 0.00582 0.00718 1.93083 A37 1.53696 -0.00008 0.00000 -0.02324 -0.02284 1.51413 A38 1.97810 0.00048 0.00000 0.00543 0.00509 1.98320 A39 1.92140 0.00009 0.00000 0.00137 0.00094 1.92235 A40 1.87352 -0.00017 0.00000 -0.02123 -0.02094 1.85258 A41 1.92179 -0.00033 0.00000 0.01297 0.01305 1.93484 A42 1.91260 -0.00034 0.00000 -0.02035 -0.02046 1.89214 A43 1.85153 0.00025 0.00000 0.02182 0.02192 1.87345 A44 1.90705 -0.00096 0.00000 -0.01021 -0.01233 1.89473 A45 2.35482 -0.00037 0.00000 0.00234 0.00293 2.35775 A46 2.02131 0.00134 0.00000 0.00805 0.00815 2.02946 A47 1.91657 -0.00457 0.00000 -0.02809 -0.02928 1.88729 A48 2.35130 0.00037 0.00000 -0.00062 -0.00002 2.35128 A49 2.01531 0.00420 0.00000 0.02871 0.02931 2.04461 A50 1.87576 0.00252 0.00000 0.01745 0.01640 1.89216 A51 0.67331 -0.00092 0.00000 -0.00489 -0.00412 0.66920 D1 -1.08107 0.00005 0.00000 -0.10665 -0.10615 -1.18722 D2 3.08902 0.00014 0.00000 -0.11739 -0.11741 2.97161 D3 1.03074 -0.00022 0.00000 -0.11521 -0.11498 0.91576 D4 1.15529 0.00002 0.00000 -0.10473 -0.10453 1.05076 D5 -0.95780 0.00011 0.00000 -0.11548 -0.11580 -1.07360 D6 -3.01608 -0.00025 0.00000 -0.11329 -0.11337 -3.12945 D7 -3.01565 -0.00065 0.00000 -0.10158 -0.10168 -3.11733 D8 1.15445 -0.00056 0.00000 -0.11233 -0.11294 1.04150 D9 -0.90384 -0.00092 0.00000 -0.11015 -0.11051 -1.01435 D10 0.05286 -0.00068 0.00000 0.11617 0.11586 0.16871 D11 1.83730 -0.00013 0.00000 0.09780 0.09727 1.93457 D12 -1.81760 0.00015 0.00000 0.05425 0.05396 -1.76364 D13 -1.75490 -0.00057 0.00000 0.10116 0.10143 -1.65348 D14 0.02954 -0.00001 0.00000 0.08279 0.08284 0.11238 D15 2.65783 0.00026 0.00000 0.03925 0.03953 2.69736 D16 1.88925 -0.00094 0.00000 0.07182 0.07186 1.96111 D17 -2.60949 -0.00039 0.00000 0.05345 0.05328 -2.55622 D18 0.01880 -0.00011 0.00000 0.00991 0.00996 0.02876 D19 1.91357 0.00049 0.00000 0.02830 0.02580 1.93937 D20 -1.23218 0.00063 0.00000 0.09046 0.08783 -1.14435 D21 -0.02331 0.00017 0.00000 0.04733 0.04754 0.02423 D22 3.11412 0.00032 0.00000 0.10950 0.10957 -3.05950 D23 -2.69546 -0.00033 0.00000 0.02259 0.02231 -2.67315 D24 0.44197 -0.00018 0.00000 0.08475 0.08434 0.52631 D25 -1.77177 -0.00053 0.00000 0.00872 0.00788 -1.76389 D26 1.20044 -0.00056 0.00000 0.01243 0.01103 1.21147 D27 -0.02447 0.00026 0.00000 -0.03766 -0.03787 -0.06235 D28 2.94774 0.00023 0.00000 -0.03396 -0.03472 2.91301 D29 2.70910 0.00051 0.00000 -0.00244 -0.00164 2.70746 D30 -0.60188 0.00048 0.00000 0.00126 0.00151 -0.60037 D31 -1.17256 -0.00013 0.00000 0.05253 0.05313 -1.11943 D32 0.98842 -0.00015 0.00000 0.07453 0.07485 1.06327 D33 2.99628 0.00011 0.00000 0.08939 0.08970 3.08598 D34 0.54894 0.00015 0.00000 0.03824 0.03797 0.58691 D35 2.70991 0.00014 0.00000 0.06025 0.05969 2.76961 D36 -1.56541 0.00039 0.00000 0.07510 0.07454 -1.49087 D37 -2.98208 0.00020 0.00000 0.07588 0.07606 -2.90602 D38 -0.82111 0.00019 0.00000 0.09788 0.09778 -0.72333 D39 1.18675 0.00044 0.00000 0.11274 0.11263 1.29938 D40 0.99281 -0.00031 0.00000 -0.11507 -0.11554 0.87727 D41 -1.23695 0.00007 0.00000 -0.10030 -0.10054 -1.33749 D42 2.93526 0.00146 0.00000 -0.08234 -0.08315 2.85211 D43 3.10861 -0.00012 0.00000 -0.11068 -0.11131 2.99730 D44 0.87885 0.00026 0.00000 -0.09591 -0.09631 0.78254 D45 -1.23212 0.00165 0.00000 -0.07795 -0.07892 -1.31104 D46 -1.11208 -0.00015 0.00000 -0.12047 -0.12061 -1.23270 D47 2.94135 0.00023 0.00000 -0.10570 -0.10561 2.83573 D48 0.83037 0.00161 0.00000 -0.08775 -0.08823 0.74214 D49 -1.19479 0.00025 0.00000 0.02601 0.02788 -1.16691 D50 1.78448 0.00000 0.00000 0.05198 0.05356 1.83804 D51 -2.94132 0.00016 0.00000 0.03462 0.03460 -2.90672 D52 0.03795 -0.00009 0.00000 0.06060 0.06028 0.09823 D53 0.60577 0.00019 0.00000 0.00208 0.00182 0.60759 D54 -2.69814 -0.00006 0.00000 0.02806 0.02750 -2.67065 D55 -3.05664 0.00073 0.00000 0.05880 0.05710 -2.99954 D56 -1.04216 0.00081 0.00000 0.06143 0.05920 -0.98297 D57 1.12867 0.00038 0.00000 0.05687 0.05511 1.18378 D58 1.49161 0.00055 0.00000 0.03919 0.03922 1.53083 D59 -2.77710 0.00062 0.00000 0.04181 0.04132 -2.73578 D60 -0.60627 0.00020 0.00000 0.03726 0.03723 -0.56904 D61 -1.26139 0.00055 0.00000 0.00895 0.00839 -1.25300 D62 0.75309 0.00062 0.00000 0.01157 0.01049 0.76358 D63 2.92392 0.00019 0.00000 0.00702 0.00640 2.93032 D64 -0.00869 0.00009 0.00000 -0.06401 -0.06354 -0.07222 D65 3.13574 -0.00008 0.00000 -0.06495 -0.06528 3.07045 D66 -1.96592 0.00019 0.00000 -0.09017 -0.08833 -2.05425 D67 1.17850 0.00002 0.00000 -0.09111 -0.09008 1.08842 D68 2.65352 0.00055 0.00000 -0.10187 -0.10117 2.55236 D69 -0.48524 0.00037 0.00000 -0.10281 -0.10291 -0.58815 D70 0.00876 -0.00002 0.00000 -0.01549 -0.01526 -0.00650 D71 -2.97112 0.00019 0.00000 -0.04206 -0.04142 -3.01255 D72 2.98179 -0.00009 0.00000 -0.01111 -0.01145 2.97034 D73 0.00190 0.00012 0.00000 -0.03768 -0.03761 -0.03570 D74 1.65433 0.00111 0.00000 0.00156 -0.00148 1.65285 D75 -2.60177 0.00055 0.00000 0.00606 0.00344 -2.59834 D76 -0.54902 0.00111 0.00000 0.00995 0.00781 -0.54121 D77 0.03812 0.00012 0.00000 -0.04895 -0.04905 -0.01093 D78 -2.12264 -0.00009 0.00000 -0.06462 -0.06428 -2.18692 D79 2.13033 -0.00001 0.00000 -0.08666 -0.08624 2.04409 D80 -2.04630 0.00051 0.00000 -0.05599 -0.05676 -2.10307 D81 2.07612 0.00030 0.00000 -0.07166 -0.07199 2.00413 D82 0.04590 0.00038 0.00000 -0.09371 -0.09395 -0.04805 D83 2.21140 0.00016 0.00000 -0.06403 -0.06507 2.14633 D84 0.05064 -0.00005 0.00000 -0.07969 -0.08030 -0.02966 D85 -1.97958 0.00003 0.00000 -0.10174 -0.10226 -2.08184 D86 -1.40988 -0.00098 0.00000 -0.12163 -0.12019 -1.53008 D87 0.01774 -0.00009 0.00000 -0.08682 -0.08794 -0.07021 D88 -3.12058 -0.00021 0.00000 -0.13571 -0.13677 3.02583 D89 2.03156 0.00037 0.00000 -0.09779 -0.09988 1.93168 D90 -1.11440 0.00052 0.00000 -0.03264 -0.03433 -1.14873 D91 -0.00592 0.00001 0.00000 0.09345 0.09353 0.08761 D92 3.13344 0.00015 0.00000 0.09415 0.09490 -3.05485 Item Value Threshold Converged? Maximum Force 0.017004 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.237602 0.001800 NO RMS Displacement 0.067796 0.001200 NO Predicted change in Energy=-1.893796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242179 -0.692048 0.645841 2 6 0 0.561063 0.156409 2.494709 3 6 0 1.310244 1.768425 0.448154 4 6 0 0.005699 0.252438 -0.370484 5 1 0 0.305768 -1.621977 0.800383 6 1 0 0.713771 0.126461 -1.193016 7 6 0 1.861360 0.032904 2.014023 8 1 0 2.510885 -0.793853 2.336075 9 6 0 2.249763 0.865469 0.962636 10 1 0 3.223004 0.720188 0.472211 11 1 0 1.492663 2.281503 -0.509038 12 1 0 0.122402 -0.600105 3.166185 13 6 0 0.326086 2.398350 1.356113 14 1 0 0.792834 3.331201 1.777126 15 1 0 -0.570409 2.728506 0.769293 16 6 0 -0.091966 1.495921 2.515040 17 1 0 -1.208804 1.381271 2.549914 18 1 0 0.225702 1.984724 3.479176 19 6 0 -1.672165 -0.585137 1.017021 20 6 0 -1.274974 0.986443 -0.609592 21 8 0 -2.277442 0.398669 0.199370 22 8 0 -2.389534 -1.100306 1.868133 23 8 0 -1.611780 1.936789 -1.322785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.187097 0.000000 3 C 2.915995 2.710767 0.000000 4 C 1.409402 2.920100 2.161069 0.000000 5 H 1.090366 2.469529 3.553571 2.230338 0.000000 6 H 2.228271 3.691007 2.396929 1.092609 2.682749 7 C 2.611964 1.391792 2.401605 3.029446 2.575155 8 H 3.232123 2.174849 3.401626 3.833555 2.811882 9 C 2.955671 2.387828 1.400970 2.681200 3.161144 10 H 3.745938 3.390321 2.181292 3.358567 3.755490 11 H 3.631174 3.795576 1.101246 2.519397 4.284911 12 H 2.548236 1.102550 3.795865 3.639845 2.583576 13 C 3.221486 2.525453 1.479784 2.772854 4.058606 14 H 4.305531 3.263120 2.115691 3.835439 5.072006 15 H 3.438484 3.297420 2.135824 2.786020 4.437946 16 C 2.881611 1.490354 2.512462 3.143570 3.580437 17 H 2.976325 2.153082 3.303465 3.358274 3.791343 18 H 3.925789 2.103421 3.226470 4.227186 4.493399 19 C 1.481238 2.778626 3.841566 2.332795 2.243700 20 C 2.336687 3.700902 2.900634 1.495346 3.360154 21 O 2.351871 3.658468 3.848327 2.357722 3.334248 22 O 2.504357 3.267714 4.892270 3.546613 2.945655 23 O 3.558381 4.739648 3.420935 2.521934 4.566142 6 7 8 9 10 6 H 0.000000 7 C 3.407464 0.000000 8 H 4.065843 1.099604 0.000000 9 C 2.748133 1.396222 2.169763 0.000000 10 H 3.069486 2.168782 2.504680 1.099465 0.000000 11 H 2.391381 3.399702 4.311527 2.178113 2.528762 12 H 4.458727 2.179943 2.536035 3.395467 4.314441 13 C 3.436544 2.895729 3.990468 2.490999 3.462607 14 H 4.370167 3.475145 4.503355 2.977561 3.798148 15 H 3.502916 3.837855 4.935200 3.385507 4.302510 16 C 4.034143 2.491369 3.471301 2.879431 3.970383 17 H 4.390941 3.395759 4.314276 3.840206 4.939109 18 H 5.051805 2.937967 3.774816 3.417971 4.429979 19 C 3.329163 3.723142 4.391056 4.181953 5.095427 20 C 2.243894 4.198712 5.116555 3.861386 4.633897 21 O 3.310619 4.533921 5.377332 4.614765 5.516587 22 O 4.528365 4.401766 4.932240 5.119303 6.063281 23 O 2.949969 5.178973 6.151425 4.613283 5.298798 11 12 13 14 15 11 H 0.000000 12 H 4.867088 0.000000 13 C 2.203030 3.508359 0.000000 14 H 2.611164 4.223048 1.124863 0.000000 15 H 2.467835 4.159896 1.121189 1.799278 0.000000 16 C 3.503318 2.205282 1.527173 2.166943 2.189933 17 H 4.179178 2.465309 2.194424 2.899307 2.322327 18 H 4.195131 2.605758 2.165309 2.243126 2.920697 19 C 4.534602 2.799928 3.606825 4.689529 3.500781 20 C 3.057304 4.327388 2.901874 3.933211 2.330777 21 O 4.273242 3.944464 3.480681 4.529421 2.943962 22 O 5.670892 2.871404 4.458402 5.456555 4.379094 23 O 3.227782 5.440043 3.338391 4.163652 2.467399 16 17 18 19 20 16 C 0.000000 17 H 1.123248 0.000000 18 H 1.126677 1.812593 0.000000 19 C 3.011958 2.535986 4.033397 0.000000 20 C 3.379704 3.184768 4.468403 2.296409 0.000000 21 O 3.367877 2.762707 4.420230 1.415199 1.415924 22 O 3.526712 2.831461 4.353427 1.226543 3.425767 23 O 4.151276 3.933038 5.141738 3.440705 1.235006 21 22 23 21 O 0.000000 22 O 2.245943 0.000000 23 O 2.264039 4.473343 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312264 0.739250 -1.079501 2 6 0 -1.247376 1.363310 0.321022 3 6 0 -1.489230 -1.310720 -0.052239 4 6 0 0.279029 -0.669281 -1.116212 5 1 0 -0.072586 1.407073 -1.850734 6 1 0 -0.047113 -1.273059 -1.966435 7 6 0 -2.238816 0.916489 -0.547586 8 1 0 -2.796148 1.618685 -1.184320 9 6 0 -2.367099 -0.460787 -0.737567 10 1 0 -3.052140 -0.852390 -1.503196 11 1 0 -1.404361 -2.372214 -0.332899 12 1 0 -0.949758 2.424348 0.356206 13 6 0 -1.034799 -0.950991 1.309322 14 1 0 -1.785930 -1.356244 2.042050 15 1 0 -0.064271 -1.466707 1.531082 16 6 0 -0.905428 0.555231 1.525694 17 1 0 0.123662 0.820047 1.889743 18 1 0 -1.634827 0.863555 2.327139 19 6 0 1.464896 1.137936 -0.238933 20 6 0 1.400207 -1.157502 -0.255596 21 8 0 2.132103 -0.032261 0.194961 22 8 0 1.907616 2.202384 0.179824 23 8 0 1.790479 -2.268960 0.115331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143506 0.8822712 0.6721124 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1066641626 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.026199 -0.000595 0.002492 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474549681899E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.000004499 0.001071665 0.000010693 2 6 -0.003838845 -0.001931282 -0.001090305 3 6 0.006306704 -0.009161193 -0.001931451 4 6 -0.001280412 0.000885234 -0.003181542 5 1 0.000781083 -0.001096506 0.000524162 6 1 0.001252830 0.000492527 -0.000020342 7 6 0.001909869 0.001021639 -0.001050974 8 1 -0.000300431 -0.000100916 0.000137496 9 6 -0.001680887 0.005326446 -0.002257522 10 1 -0.001044845 -0.000522524 -0.001279632 11 1 0.001751872 0.001748345 0.000606243 12 1 0.001348218 0.000141823 0.000881868 13 6 -0.003969994 0.000198404 0.006727028 14 1 0.000348871 0.001002471 0.000065816 15 1 -0.002085923 0.002208911 0.001384468 16 6 0.002645907 0.000140397 -0.001131002 17 1 0.000507190 0.000581742 -0.001085090 18 1 -0.002060732 0.000502013 0.000476902 19 6 -0.008367854 0.003317157 0.006559051 20 6 -0.007497475 0.010559671 -0.010985481 21 8 0.002421786 0.005599584 -0.000976240 22 8 0.006594363 0.004698856 -0.011702094 23 8 0.006263203 -0.026684464 0.019317950 ------------------------------------------------------------------- Cartesian Forces: Max 0.026684464 RMS 0.005496672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033397719 RMS 0.003197531 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08721 0.00060 0.00251 0.00800 0.01239 Eigenvalues --- 0.01398 0.01715 0.02059 0.02367 0.02554 Eigenvalues --- 0.02666 0.03064 0.03215 0.03618 0.03840 Eigenvalues --- 0.04644 0.04744 0.05233 0.05378 0.06065 Eigenvalues --- 0.06730 0.06946 0.07054 0.07578 0.07670 Eigenvalues --- 0.08069 0.08382 0.10319 0.10586 0.10879 Eigenvalues --- 0.11382 0.12429 0.13146 0.15138 0.15735 Eigenvalues --- 0.16053 0.16145 0.20467 0.22985 0.25207 Eigenvalues --- 0.28302 0.31081 0.32060 0.33245 0.33657 Eigenvalues --- 0.34250 0.34302 0.34350 0.34458 0.34621 Eigenvalues --- 0.35343 0.35797 0.35829 0.36795 0.39063 Eigenvalues --- 0.40390 0.43656 0.51980 0.54971 0.69505 Eigenvalues --- 0.86836 0.97685 1.007521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D36 D30 1 0.52721 0.51785 0.15852 -0.15770 0.15382 R2 D17 D29 D60 D23 1 -0.14246 -0.13635 0.13626 0.13590 -0.13432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16079 0.52721 -0.00004 -0.08721 2 R2 -0.01092 -0.14246 -0.00107 0.00060 3 R3 0.00898 -0.00314 0.00151 0.00251 4 R4 -0.00958 0.03537 0.00256 0.00800 5 R5 0.04958 -0.09532 -0.00225 0.01239 6 R6 0.00662 -0.00463 0.00002 0.01398 7 R7 -0.00133 -0.01247 -0.00115 0.01715 8 R8 -0.14139 0.51785 -0.00042 0.02059 9 R9 0.03292 -0.10689 -0.00093 0.02367 10 R10 0.00681 -0.00132 0.00121 0.02554 11 R11 0.02330 -0.00005 -0.00004 0.02666 12 R12 0.00867 -0.00688 0.00120 0.03064 13 R13 0.00099 0.03115 -0.00039 0.03215 14 R14 0.00121 -0.00180 -0.00240 0.03618 15 R15 -0.02355 0.10096 0.00066 0.03840 16 R16 0.00123 0.00405 0.00015 0.04644 17 R17 0.00375 -0.00035 -0.00048 0.04744 18 R18 0.00959 0.00782 -0.00010 0.05233 19 R19 -0.01566 -0.00355 0.00121 0.05378 20 R20 0.34787 0.02263 0.00005 0.06065 21 R21 0.00398 0.00712 -0.00103 0.06730 22 R22 0.00383 -0.00035 -0.00068 0.06946 23 R23 -0.01059 0.00069 0.00023 0.07054 24 R24 -0.01253 -0.04444 -0.00042 0.07578 25 R25 -0.01118 0.02004 -0.00107 0.07670 26 R26 -0.00566 0.02004 -0.00017 0.08069 27 A1 -0.04196 0.00037 -0.00071 0.08382 28 A2 0.06034 -0.09097 0.00224 0.10319 29 A3 0.05181 -0.04437 -0.00061 0.10586 30 A4 -0.01321 0.04529 0.00069 0.10879 31 A5 0.02079 0.01762 -0.00278 0.11382 32 A6 -0.04353 0.00272 0.00081 0.12429 33 A7 0.03317 -0.07877 -0.00197 0.13146 34 A8 -0.00073 -0.02259 -0.00110 0.15138 35 A9 -0.00422 -0.04585 -0.00029 0.15735 36 A10 0.02575 -0.00090 -0.00089 0.16053 37 A11 -0.06890 0.04018 0.00062 0.16145 38 A12 0.03280 0.01360 0.00154 0.20467 39 A13 -0.00418 -0.06571 0.00434 0.22985 40 A14 0.07076 -0.03377 0.00283 0.25207 41 A15 0.02495 -0.03953 0.00649 0.28302 42 A16 -0.00833 0.03320 -0.00730 0.31081 43 A17 -0.02087 0.03299 -0.00117 0.32060 44 A18 -0.00351 -0.01557 0.00115 0.33245 45 A19 0.08366 -0.02045 0.00179 0.33657 46 A20 -0.01996 0.03656 -0.00085 0.34250 47 A21 -0.01784 0.01861 0.00021 0.34302 48 A22 0.00692 -0.06127 -0.00172 0.34350 49 A23 0.01515 -0.06466 -0.00054 0.34458 50 A24 -0.02134 0.02679 0.00186 0.34621 51 A25 -0.02564 0.00972 -0.00232 0.35343 52 A26 0.01727 0.01892 0.00177 0.35797 53 A27 0.01349 -0.02570 0.00013 0.35829 54 A28 -0.00330 0.01705 0.00856 0.36795 55 A29 -0.00574 0.02155 0.00541 0.39063 56 A30 0.01025 -0.03684 0.00432 0.40390 57 A31 0.00824 -0.01130 -0.00039 0.43656 58 A32 0.02043 -0.00901 0.00323 0.51980 59 A33 -0.05349 0.02271 -0.00615 0.54971 60 A34 -0.01384 -0.00373 0.00093 0.69505 61 A35 0.02379 -0.02555 -0.01931 0.86836 62 A36 0.01693 0.02408 -0.03097 0.97685 63 A37 -0.04264 0.01605 -0.00515 1.00752 64 A38 0.07492 0.01539 0.000001000.00000 65 A39 0.06318 0.00065 0.000001000.00000 66 A40 0.05813 -0.01640 0.000001000.00000 67 A41 0.05621 -0.00091 0.000001000.00000 68 A42 0.08487 0.02846 0.000001000.00000 69 A43 -0.36611 -0.03005 0.000001000.00000 70 A44 -0.01417 -0.00456 0.000001000.00000 71 A45 0.02461 0.01003 0.000001000.00000 72 A46 -0.00947 -0.00577 0.000001000.00000 73 A47 0.00556 -0.00967 0.000001000.00000 74 A48 0.00467 0.00212 0.000001000.00000 75 A49 -0.01024 0.00756 0.000001000.00000 76 A50 0.00699 -0.02642 0.000001000.00000 77 A51 -0.01121 0.03225 0.000001000.00000 78 D1 0.05064 -0.01282 0.000001000.00000 79 D2 0.02036 0.00033 0.000001000.00000 80 D3 -0.01276 0.00281 0.000001000.00000 81 D4 0.04926 -0.00027 0.000001000.00000 82 D5 0.01898 0.01288 0.000001000.00000 83 D6 -0.01413 0.01536 0.000001000.00000 84 D7 0.01956 -0.01574 0.000001000.00000 85 D8 -0.01071 -0.00258 0.000001000.00000 86 D9 -0.04383 -0.00010 0.000001000.00000 87 D10 -0.01894 -0.01417 0.000001000.00000 88 D11 0.04678 -0.09368 0.000001000.00000 89 D12 -0.06563 0.06031 0.000001000.00000 90 D13 -0.05809 0.08405 0.000001000.00000 91 D14 0.00763 0.00454 0.000001000.00000 92 D15 -0.10478 0.15852 0.000001000.00000 93 D16 0.03018 -0.05684 0.000001000.00000 94 D17 0.09590 -0.13635 0.000001000.00000 95 D18 -0.01651 0.01764 0.000001000.00000 96 D19 -0.01250 -0.00071 0.000001000.00000 97 D20 -0.03427 0.00648 0.000001000.00000 98 D21 0.00811 0.01151 0.000001000.00000 99 D22 -0.01365 0.01870 0.000001000.00000 100 D23 0.08242 -0.13432 0.000001000.00000 101 D24 0.06066 -0.12712 0.000001000.00000 102 D25 -0.03245 0.04295 0.000001000.00000 103 D26 0.00386 0.06051 0.000001000.00000 104 D27 -0.01031 -0.03239 0.000001000.00000 105 D28 0.02600 -0.01483 0.000001000.00000 106 D29 -0.03629 0.13626 0.000001000.00000 107 D30 0.00002 0.15382 0.000001000.00000 108 D31 -0.03601 -0.01513 0.000001000.00000 109 D32 0.14519 -0.00420 0.000001000.00000 110 D33 -0.22213 -0.04822 0.000001000.00000 111 D34 -0.01873 -0.12461 0.000001000.00000 112 D35 0.16246 -0.11368 0.000001000.00000 113 D36 -0.20485 -0.15770 0.000001000.00000 114 D37 -0.04319 0.03133 0.000001000.00000 115 D38 0.13801 0.04226 0.000001000.00000 116 D39 -0.22931 -0.00176 0.000001000.00000 117 D40 0.00432 0.01357 0.000001000.00000 118 D41 0.00570 0.00191 0.000001000.00000 119 D42 0.02430 -0.00266 0.000001000.00000 120 D43 0.00701 0.03045 0.000001000.00000 121 D44 0.00839 0.01879 0.000001000.00000 122 D45 0.02699 0.01422 0.000001000.00000 123 D46 0.02196 0.00071 0.000001000.00000 124 D47 0.02334 -0.01095 0.000001000.00000 125 D48 0.04194 -0.01553 0.000001000.00000 126 D49 0.06735 -0.04104 0.000001000.00000 127 D50 0.07823 -0.02931 0.000001000.00000 128 D51 -0.01177 0.03266 0.000001000.00000 129 D52 -0.00089 0.04440 0.000001000.00000 130 D53 0.08962 -0.11979 0.000001000.00000 131 D54 0.10049 -0.10806 0.000001000.00000 132 D55 -0.09770 0.01701 0.000001000.00000 133 D56 -0.09880 0.00163 0.000001000.00000 134 D57 -0.09979 0.04267 0.000001000.00000 135 D58 -0.10288 0.11025 0.000001000.00000 136 D59 -0.10398 0.09486 0.000001000.00000 137 D60 -0.10497 0.13590 0.000001000.00000 138 D61 -0.00475 -0.04575 0.000001000.00000 139 D62 -0.00585 -0.06114 0.000001000.00000 140 D63 -0.00684 -0.02010 0.000001000.00000 141 D64 0.01928 -0.04080 0.000001000.00000 142 D65 0.02607 -0.05320 0.000001000.00000 143 D66 -0.07390 0.00313 0.000001000.00000 144 D67 -0.06710 -0.00926 0.000001000.00000 145 D68 -0.08467 0.10610 0.000001000.00000 146 D69 -0.07788 0.09371 0.000001000.00000 147 D70 -0.01053 -0.03204 0.000001000.00000 148 D71 -0.02003 -0.04837 0.000001000.00000 149 D72 0.02156 -0.01117 0.000001000.00000 150 D73 0.01206 -0.02750 0.000001000.00000 151 D74 -0.03483 0.04049 0.000001000.00000 152 D75 -0.02231 0.02059 0.000001000.00000 153 D76 0.00707 0.00075 0.000001000.00000 154 D77 0.05672 -0.01698 0.000001000.00000 155 D78 -0.12962 -0.02892 0.000001000.00000 156 D79 0.23154 -0.00907 0.000001000.00000 157 D80 0.06394 0.00047 0.000001000.00000 158 D81 -0.12240 -0.01147 0.000001000.00000 159 D82 0.23876 0.00838 0.000001000.00000 160 D83 0.05709 0.00643 0.000001000.00000 161 D84 -0.12925 -0.00550 0.000001000.00000 162 D85 0.23191 0.01434 0.000001000.00000 163 D86 0.10725 -0.09895 0.000001000.00000 164 D87 0.00388 -0.03618 0.000001000.00000 165 D88 0.02235 -0.04125 0.000001000.00000 166 D89 0.02914 -0.03000 0.000001000.00000 167 D90 0.00613 -0.02248 0.000001000.00000 168 D91 -0.01313 0.04578 0.000001000.00000 169 D92 -0.01855 0.05567 0.000001000.00000 RFO step: Lambda0=1.783390599D-08 Lambda=-4.32916495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03531251 RMS(Int)= 0.00080452 Iteration 2 RMS(Cart)= 0.00091060 RMS(Int)= 0.00028791 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00028791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13301 -0.00123 0.00000 -0.01729 -0.01736 4.11566 R2 2.66338 -0.00235 0.00000 0.00009 0.00006 2.66344 R3 2.06049 0.00140 0.00000 0.00361 0.00361 2.06410 R4 2.79913 0.00294 0.00000 0.00936 0.00961 2.80875 R5 2.63011 0.00227 0.00000 0.00348 0.00361 2.63371 R6 2.08352 -0.00010 0.00000 -0.00044 -0.00044 2.08308 R7 2.81636 0.00057 0.00000 -0.00027 -0.00028 2.81608 R8 4.08383 0.00311 0.00000 0.01834 0.01857 4.10240 R9 2.64745 -0.00572 0.00000 -0.01402 -0.01396 2.63349 R10 2.08105 0.00058 0.00000 0.00133 0.00133 2.08238 R11 2.79639 0.00748 0.00000 0.01918 0.01896 2.81534 R12 2.06473 0.00077 0.00000 0.00086 0.00086 2.06559 R13 2.82579 -0.00469 0.00000 -0.01200 -0.01206 2.81373 R14 2.07795 -0.00006 0.00000 -0.00020 -0.00020 2.07774 R15 2.63848 0.00110 0.00000 0.00240 0.00259 2.64107 R16 2.07769 -0.00029 0.00000 -0.00023 -0.00023 2.07746 R17 2.12568 0.00100 0.00000 0.00254 0.00254 2.12822 R18 2.11874 0.00161 0.00000 0.00462 0.00463 2.12337 R19 2.88594 -0.00227 0.00000 -0.00802 -0.00793 2.87801 R20 8.27529 -0.00261 0.00000 -0.06235 -0.06292 8.21237 R21 2.12263 -0.00060 0.00000 0.00036 0.00036 2.12299 R22 2.12911 0.00004 0.00000 -0.00018 -0.00018 2.12893 R23 2.67434 -0.00475 0.00000 -0.01087 -0.01061 2.66373 R24 2.31783 -0.01136 0.00000 -0.01313 -0.01250 2.30533 R25 2.67571 -0.00787 0.00000 -0.01333 -0.01303 2.66268 R26 2.33382 -0.03340 0.00000 -0.02908 -0.02908 2.30475 A1 1.85983 0.00030 0.00000 0.00945 0.00873 1.86856 A2 1.59728 -0.00050 0.00000 -0.01445 -0.01420 1.58308 A3 1.68577 0.00089 0.00000 0.01326 0.01374 1.69951 A4 2.19611 -0.00004 0.00000 -0.00033 -0.00029 2.19582 A5 1.87771 -0.00100 0.00000 -0.00497 -0.00495 1.87276 A6 2.10736 0.00082 0.00000 0.00272 0.00263 2.11000 A7 1.58753 -0.00132 0.00000 0.00941 0.00933 1.59686 A8 1.67351 -0.00018 0.00000 0.01462 0.01483 1.68835 A9 1.77142 0.00194 0.00000 -0.00859 -0.00882 1.76260 A10 2.11900 0.00050 0.00000 -0.00639 -0.00651 2.11249 A11 2.08729 -0.00059 0.00000 0.00037 0.00040 2.08769 A12 2.01980 -0.00003 0.00000 0.00025 0.00025 2.02004 A13 1.66273 -0.00131 0.00000 -0.01965 -0.01990 1.64283 A14 1.66852 0.00146 0.00000 0.02794 0.02846 1.69698 A15 1.70074 0.00091 0.00000 0.02138 0.02104 1.72178 A16 2.10412 -0.00057 0.00000 -0.00546 -0.00533 2.09879 A17 2.08869 0.00068 0.00000 -0.00037 -0.00014 2.08855 A18 2.03214 -0.00047 0.00000 -0.00455 -0.00534 2.02680 A19 1.87874 0.00008 0.00000 -0.00202 -0.00264 1.87611 A20 2.18899 0.00132 0.00000 0.00831 0.00828 2.19728 A21 1.86881 -0.00351 0.00000 -0.00637 -0.00671 1.86210 A22 1.54565 -0.00095 0.00000 0.00445 0.00469 1.55034 A23 1.80620 0.00284 0.00000 -0.01821 -0.01789 1.78831 A24 2.08431 0.00144 0.00000 0.00655 0.00679 2.09110 A25 2.11464 -0.00038 0.00000 -0.00488 -0.00487 2.10976 A26 2.05675 -0.00009 0.00000 0.00229 0.00225 2.05900 A27 2.09967 0.00044 0.00000 0.00199 0.00200 2.10167 A28 2.06497 0.00021 0.00000 -0.00100 -0.00120 2.06378 A29 2.11179 -0.00086 0.00000 -0.00431 -0.00433 2.10747 A30 2.09826 0.00063 0.00000 0.00235 0.00228 2.10054 A31 1.88253 0.00086 0.00000 -0.00498 -0.00470 1.87783 A32 1.91346 0.00046 0.00000 0.01145 0.01097 1.92443 A33 1.97810 -0.00144 0.00000 -0.00225 -0.00236 1.97575 A34 1.85821 -0.00116 0.00000 -0.00670 -0.00677 1.85144 A35 1.89611 0.00044 0.00000 0.00820 0.00813 1.90424 A36 1.93083 0.00085 0.00000 -0.00606 -0.00559 1.92525 A37 1.51413 -0.00072 0.00000 0.01244 0.01256 1.52669 A38 1.98320 0.00098 0.00000 0.00269 0.00261 1.98580 A39 1.92235 0.00011 0.00000 0.00258 0.00248 1.92483 A40 1.85258 0.00036 0.00000 0.01363 0.01370 1.86627 A41 1.93484 -0.00083 0.00000 -0.01126 -0.01121 1.92363 A42 1.89214 -0.00040 0.00000 0.00516 0.00503 1.89717 A43 1.87345 -0.00025 0.00000 -0.01258 -0.01260 1.86085 A44 1.89473 0.00101 0.00000 0.00689 0.00603 1.90076 A45 2.35775 -0.00038 0.00000 -0.00315 -0.00359 2.35416 A46 2.02946 -0.00057 0.00000 -0.00165 -0.00123 2.02823 A47 1.88729 0.00672 0.00000 0.01882 0.01807 1.90536 A48 2.35128 -0.00016 0.00000 0.00040 0.00075 2.35203 A49 2.04461 -0.00656 0.00000 -0.01921 -0.01886 2.02575 A50 1.89216 -0.00308 0.00000 -0.00791 -0.00858 1.88359 A51 0.66920 0.00172 0.00000 -0.00658 -0.00635 0.66284 D1 -1.18722 0.00069 0.00000 0.05234 0.05252 -1.13470 D2 2.97161 0.00037 0.00000 0.05633 0.05638 3.02799 D3 0.91576 0.00002 0.00000 0.05384 0.05394 0.96970 D4 1.05076 0.00052 0.00000 0.04875 0.04882 1.09958 D5 -1.07360 0.00020 0.00000 0.05274 0.05269 -1.02091 D6 -3.12945 -0.00015 0.00000 0.05025 0.05025 -3.07920 D7 -3.11733 0.00137 0.00000 0.05066 0.05062 -3.06671 D8 1.04150 0.00105 0.00000 0.05465 0.05448 1.09599 D9 -1.01435 0.00070 0.00000 0.05215 0.05205 -0.96230 D10 0.16871 0.00009 0.00000 -0.05738 -0.05744 0.11127 D11 1.93457 -0.00048 0.00000 -0.04926 -0.04949 1.88508 D12 -1.76364 -0.00159 0.00000 -0.03278 -0.03295 -1.79659 D13 -1.65348 0.00053 0.00000 -0.04579 -0.04560 -1.69908 D14 0.11238 -0.00004 0.00000 -0.03768 -0.03765 0.07473 D15 2.69736 -0.00115 0.00000 -0.02119 -0.02111 2.67625 D16 1.96111 0.00082 0.00000 -0.04077 -0.04057 1.92054 D17 -2.55622 0.00025 0.00000 -0.03266 -0.03261 -2.58883 D18 0.02876 -0.00086 0.00000 -0.01618 -0.01607 0.01269 D19 1.93937 0.00026 0.00000 -0.01229 -0.01282 1.92656 D20 -1.14435 -0.00120 0.00000 -0.06067 -0.06125 -1.20560 D21 0.02423 -0.00016 0.00000 -0.02628 -0.02621 -0.00199 D22 -3.05950 -0.00162 0.00000 -0.07467 -0.07465 -3.13414 D23 -2.67315 0.00036 0.00000 -0.02074 -0.02067 -2.69383 D24 0.52631 -0.00110 0.00000 -0.06912 -0.06911 0.45720 D25 -1.76389 0.00103 0.00000 -0.00078 -0.00091 -1.76480 D26 1.21147 0.00086 0.00000 -0.00465 -0.00492 1.20654 D27 -0.06235 0.00005 0.00000 0.02161 0.02155 -0.04080 D28 2.91301 -0.00012 0.00000 0.01774 0.01754 2.93055 D29 2.70746 -0.00034 0.00000 0.00359 0.00376 2.71121 D30 -0.60037 -0.00051 0.00000 -0.00028 -0.00025 -0.60062 D31 -1.11943 0.00007 0.00000 -0.02391 -0.02378 -1.14321 D32 1.06327 -0.00020 0.00000 -0.03478 -0.03472 1.02855 D33 3.08598 -0.00024 0.00000 -0.04083 -0.04078 3.04519 D34 0.58691 -0.00050 0.00000 -0.01783 -0.01792 0.56899 D35 2.76961 -0.00077 0.00000 -0.02870 -0.02887 2.74074 D36 -1.49087 -0.00081 0.00000 -0.03475 -0.03493 -1.52579 D37 -2.90602 -0.00075 0.00000 -0.03624 -0.03622 -2.94224 D38 -0.72333 -0.00102 0.00000 -0.04711 -0.04716 -0.77048 D39 1.29938 -0.00106 0.00000 -0.05316 -0.05322 1.24616 D40 0.87727 0.00155 0.00000 0.05854 0.05836 0.93563 D41 -1.33749 0.00048 0.00000 0.04838 0.04828 -1.28921 D42 2.85211 -0.00107 0.00000 0.04243 0.04200 2.89411 D43 2.99730 0.00099 0.00000 0.05431 0.05400 3.05130 D44 0.78254 -0.00008 0.00000 0.04415 0.04391 0.82646 D45 -1.31104 -0.00163 0.00000 0.03819 0.03764 -1.27340 D46 -1.23270 0.00096 0.00000 0.05903 0.05897 -1.17373 D47 2.83573 -0.00011 0.00000 0.04887 0.04888 2.88461 D48 0.74214 -0.00166 0.00000 0.04291 0.04261 0.78475 D49 -1.16691 -0.00034 0.00000 -0.01616 -0.01571 -1.18262 D50 1.83804 -0.00044 0.00000 -0.04058 -0.04016 1.79788 D51 -2.90672 -0.00113 0.00000 -0.03592 -0.03597 -2.94269 D52 0.09823 -0.00124 0.00000 -0.06035 -0.06042 0.03781 D53 0.60759 0.00009 0.00000 -0.00302 -0.00308 0.60450 D54 -2.67065 -0.00002 0.00000 -0.02744 -0.02754 -2.69818 D55 -2.99954 -0.00150 0.00000 -0.01971 -0.02016 -3.01970 D56 -0.98297 -0.00216 0.00000 -0.02436 -0.02502 -1.00798 D57 1.18378 -0.00174 0.00000 -0.02517 -0.02566 1.15811 D58 1.53083 -0.00067 0.00000 -0.00943 -0.00941 1.52142 D59 -2.73578 -0.00133 0.00000 -0.01408 -0.01427 -2.75005 D60 -0.56904 -0.00091 0.00000 -0.01489 -0.01492 -0.58395 D61 -1.25300 0.00054 0.00000 0.02239 0.02222 -1.23078 D62 0.76358 -0.00013 0.00000 0.01774 0.01736 0.78094 D63 2.93032 0.00030 0.00000 0.01693 0.01671 2.94704 D64 -0.07222 0.00127 0.00000 0.05254 0.05274 -0.01948 D65 3.07045 0.00073 0.00000 0.04150 0.04141 3.11187 D66 -2.05425 0.00132 0.00000 0.06532 0.06590 -1.98835 D67 1.08842 0.00078 0.00000 0.05428 0.05457 1.14300 D68 2.55236 0.00033 0.00000 0.06886 0.06901 2.62137 D69 -0.58815 -0.00021 0.00000 0.05782 0.05768 -0.53047 D70 -0.00650 0.00044 0.00000 0.00917 0.00926 0.00275 D71 -3.01255 0.00067 0.00000 0.03394 0.03414 -2.97841 D72 2.97034 0.00019 0.00000 0.00465 0.00458 2.97492 D73 -0.03570 0.00041 0.00000 0.02942 0.02947 -0.00624 D74 1.65285 -0.00237 0.00000 -0.00143 -0.00221 1.65065 D75 -2.59834 -0.00176 0.00000 -0.00514 -0.00592 -2.60425 D76 -0.54121 -0.00146 0.00000 -0.00249 -0.00309 -0.54431 D77 -0.01093 0.00017 0.00000 0.02103 0.02104 0.01012 D78 -2.18692 -0.00007 0.00000 0.02449 0.02464 -2.16228 D79 2.04409 0.00095 0.00000 0.04313 0.04327 2.08736 D80 -2.10307 -0.00030 0.00000 0.02308 0.02286 -2.08021 D81 2.00413 -0.00054 0.00000 0.02654 0.02646 2.03058 D82 -0.04805 0.00048 0.00000 0.04518 0.04509 -0.00296 D83 2.14633 0.00037 0.00000 0.02978 0.02944 2.17577 D84 -0.02966 0.00013 0.00000 0.03324 0.03304 0.00337 D85 -2.08184 0.00115 0.00000 0.05188 0.05167 -2.03017 D86 -1.53008 0.00214 0.00000 0.06316 0.06396 -1.46612 D87 -0.07021 0.00120 0.00000 0.06042 0.05993 -0.01027 D88 3.02583 0.00235 0.00000 0.09839 0.09804 3.12387 D89 1.93168 0.00005 0.00000 0.07054 0.07025 2.00192 D90 -1.14873 -0.00153 0.00000 0.01919 0.01901 -1.12972 D91 0.08761 -0.00138 0.00000 -0.06932 -0.06936 0.01825 D92 -3.05485 -0.00095 0.00000 -0.06050 -0.06040 -3.11524 Item Value Threshold Converged? Maximum Force 0.033398 0.000450 NO RMS Force 0.003198 0.000300 NO Maximum Displacement 0.150379 0.001800 NO RMS Displacement 0.035269 0.001200 NO Predicted change in Energy=-2.545701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255748 -0.689755 0.665737 2 6 0 0.579768 0.148185 2.494144 3 6 0 1.294367 1.777826 0.449119 4 6 0 0.019168 0.224268 -0.371318 5 1 0 0.267523 -1.632095 0.842508 6 1 0 0.746889 0.082329 -1.174478 7 6 0 1.876194 0.041672 1.993808 8 1 0 2.535033 -0.781967 2.304354 9 6 0 2.242543 0.881335 0.938335 10 1 0 3.196039 0.729248 0.412720 11 1 0 1.476679 2.319509 -0.493022 12 1 0 0.171977 -0.610414 3.182138 13 6 0 0.316026 2.399868 1.384781 14 1 0 0.793578 3.327106 1.809648 15 1 0 -0.592881 2.747420 0.822947 16 6 0 -0.089381 1.479269 2.528286 17 1 0 -1.205590 1.353655 2.548478 18 1 0 0.197779 1.965897 3.502925 19 6 0 -1.690166 -0.534698 1.022896 20 6 0 -1.247904 0.958066 -0.641643 21 8 0 -2.258729 0.463913 0.206538 22 8 0 -2.436145 -1.055602 1.835541 23 8 0 -1.575026 1.857212 -1.397949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.177912 0.000000 3 C 2.922112 2.710813 0.000000 4 C 1.409433 2.920776 2.170897 0.000000 5 H 1.092275 2.448427 3.582838 2.231846 0.000000 6 H 2.233335 3.673016 2.410500 1.093064 2.690218 7 C 2.616091 1.393700 2.395582 3.012591 2.591295 8 H 3.237596 2.173537 3.396128 3.808058 2.828659 9 C 2.963797 2.392252 1.393580 2.662767 3.198002 10 H 3.740645 3.393351 2.171911 3.310926 3.786406 11 H 3.660560 3.800297 1.101948 2.555227 4.342911 12 H 2.553726 1.102317 3.799058 3.653368 2.554766 13 C 3.223310 2.523950 1.489816 2.811627 4.068555 14 H 4.306366 3.258801 2.121814 3.870908 5.079937 15 H 3.457246 3.305152 2.154429 2.857826 4.463276 16 C 2.863814 1.490205 2.515319 3.161411 3.556658 17 H 2.936399 2.154905 3.291962 3.361660 3.741002 18 H 3.912520 2.113678 3.250170 4.251463 4.475291 19 C 1.486325 2.789893 3.818956 2.332742 2.251526 20 C 2.325711 3.718797 2.885293 1.488962 3.347859 21 O 2.356639 3.659220 3.796012 2.362237 3.343599 22 O 2.501283 3.313396 4.885407 3.540743 2.937393 23 O 3.533601 4.765742 3.413412 2.502385 4.537609 6 7 8 9 10 6 H 0.000000 7 C 3.363780 0.000000 8 H 4.005838 1.099495 0.000000 9 C 2.709127 1.397594 2.172126 0.000000 10 H 2.989321 2.171311 2.509777 1.099344 0.000000 11 H 2.449888 3.395950 4.308663 2.168796 2.511075 12 H 4.448654 2.177544 2.526651 3.398119 4.313853 13 C 3.479431 2.892426 3.986689 2.493337 3.468480 14 H 4.408601 3.464108 4.490198 2.973294 3.804220 15 H 3.589902 3.845558 4.943176 3.396354 4.312450 16 C 4.044904 2.493157 3.471438 2.885020 3.978962 17 H 4.391906 3.395048 4.314248 3.834745 4.932108 18 H 5.072223 2.966000 3.801327 3.454629 4.479758 19 C 3.338924 3.740828 4.422170 4.180730 5.083786 20 C 2.242773 4.188719 5.100708 3.832159 4.573038 21 O 3.329647 4.524401 5.378959 4.579434 5.465108 22 O 4.526236 4.452564 5.000727 5.142648 6.077139 23 O 2.931115 5.168280 6.129021 4.580873 5.226269 11 12 13 14 15 11 H 0.000000 12 H 4.877858 0.000000 13 C 2.209009 3.508995 0.000000 14 H 2.604643 4.215944 1.126205 0.000000 15 H 2.489571 4.174428 1.123637 1.797744 0.000000 16 C 3.505261 2.205132 1.522978 2.170382 2.184011 17 H 4.168712 2.481287 2.182674 2.904660 2.301185 18 H 4.210489 2.596334 2.165375 2.252788 2.901414 19 C 4.524756 2.852304 3.573156 4.658486 3.466455 20 C 3.049422 4.370068 2.937867 3.973515 2.403303 21 O 4.229172 3.989575 3.430093 4.481564 2.892994 22 O 5.667784 2.968807 4.440485 5.444255 4.345797 23 O 3.216445 5.488023 3.407952 4.249653 2.586399 16 17 18 19 20 16 C 0.000000 17 H 1.123436 0.000000 18 H 1.126583 1.804232 0.000000 19 C 2.980734 2.475498 3.995980 0.000000 20 C 3.415008 3.214833 4.503683 2.279173 0.000000 21 O 3.335796 2.717614 4.376820 1.409584 1.409030 22 O 3.523176 2.797689 4.341334 1.219926 3.406350 23 O 4.214891 3.995540 5.212794 3.405140 1.219619 21 22 23 21 O 0.000000 22 O 2.234738 0.000000 23 O 2.232289 4.436381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312238 0.723861 -1.084581 2 6 0 -1.277666 1.372403 0.255159 3 6 0 -1.465729 -1.320710 0.009632 4 6 0 0.280731 -0.684949 -1.112188 5 1 0 -0.059744 1.386942 -1.868812 6 1 0 -0.059183 -1.302114 -1.947865 7 6 0 -2.254310 0.858738 -0.596142 8 1 0 -2.820809 1.518985 -1.268483 9 6 0 -2.348868 -0.529874 -0.722972 10 1 0 -2.995461 -0.974638 -1.492815 11 1 0 -1.380742 -2.399033 -0.200810 12 1 0 -1.023883 2.445079 0.247225 13 6 0 -1.033290 -0.880856 1.365758 14 1 0 -1.793307 -1.260367 2.105139 15 1 0 -0.059850 -1.369729 1.641401 16 6 0 -0.921130 0.632183 1.498408 17 1 0 0.111100 0.916611 1.838573 18 1 0 -1.631699 0.978037 2.301318 19 6 0 1.458874 1.123649 -0.227519 20 6 0 1.402745 -1.154685 -0.253444 21 8 0 2.098857 -0.037902 0.250130 22 8 0 1.931672 2.187676 0.136523 23 8 0 1.818472 -2.247065 0.094906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207579 0.8792900 0.6743659 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4181958104 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013755 0.001061 -0.002680 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499462516031E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.000447389 0.000322484 0.000014033 2 6 -0.000042950 -0.000136357 -0.000390926 3 6 -0.000663129 0.000877981 0.000167227 4 6 -0.000077973 -0.002565567 -0.001002081 5 1 -0.000409517 -0.000157169 0.000351248 6 1 0.000769679 0.000407523 0.000633842 7 6 -0.000112227 0.000365145 -0.000063262 8 1 -0.000072615 -0.000026226 -0.000060144 9 6 0.000366136 -0.000021320 0.000103647 10 1 -0.000080027 -0.000328963 -0.000242400 11 1 -0.000139816 0.000519685 0.000143431 12 1 0.000779309 0.000021277 0.000386737 13 6 0.000107114 -0.000873499 0.000045502 14 1 0.000306430 -0.000212873 -0.000101887 15 1 -0.000217525 -0.000022004 0.000226021 16 6 0.000606735 0.000309389 0.000078192 17 1 -0.000063255 -0.000235350 -0.000504646 18 1 -0.000736233 -0.000178811 0.000297309 19 6 0.000559600 0.001182009 -0.000448530 20 6 0.000987056 0.000039435 0.000990765 21 8 -0.000389393 0.000446253 0.000923128 22 8 -0.000963185 -0.000795538 0.000509525 23 8 -0.000961605 0.001062500 -0.002056732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565567 RMS 0.000636766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316644 RMS 0.000292773 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 54 58 59 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08739 0.00010 0.00135 0.00781 0.01232 Eigenvalues --- 0.01407 0.01706 0.02043 0.02350 0.02559 Eigenvalues --- 0.02660 0.03067 0.03218 0.03660 0.03856 Eigenvalues --- 0.04641 0.04750 0.05240 0.05396 0.06045 Eigenvalues --- 0.06719 0.06945 0.07051 0.07544 0.07657 Eigenvalues --- 0.08032 0.08371 0.10308 0.10549 0.10975 Eigenvalues --- 0.11343 0.12235 0.13170 0.15222 0.15689 Eigenvalues --- 0.16045 0.16184 0.20442 0.22990 0.25204 Eigenvalues --- 0.28328 0.31156 0.32056 0.33284 0.33664 Eigenvalues --- 0.34251 0.34302 0.34352 0.34459 0.34619 Eigenvalues --- 0.35349 0.35798 0.35830 0.36852 0.39094 Eigenvalues --- 0.40436 0.43764 0.52058 0.55020 0.69486 Eigenvalues --- 0.87040 0.98070 1.007561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D36 D30 1 0.52596 0.51919 0.15799 -0.15769 0.15363 R2 D17 D60 D23 D29 1 -0.14222 -0.13830 0.13608 -0.13607 0.13592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16036 0.52596 0.00052 -0.08739 2 R2 -0.01123 -0.14222 -0.00183 0.00010 3 R3 0.00874 -0.00310 0.00026 0.00135 4 R4 -0.00936 0.03588 -0.00081 0.00781 5 R5 0.04944 -0.09552 -0.00045 0.01232 6 R6 0.00666 -0.00470 0.00011 0.01407 7 R7 -0.00154 -0.01219 -0.00007 0.01706 8 R8 -0.14358 0.51919 -0.00016 0.02043 9 R9 0.03370 -0.10615 -0.00015 0.02350 10 R10 0.00671 -0.00132 0.00003 0.02559 11 R11 0.02270 -0.00067 -0.00001 0.02660 12 R12 0.00863 -0.00692 0.00007 0.03067 13 R13 0.00141 0.03124 0.00001 0.03218 14 R14 0.00121 -0.00178 -0.00011 0.03660 15 R15 -0.02402 0.10131 0.00003 0.03856 16 R16 0.00123 0.00412 0.00003 0.04641 17 R17 0.00353 -0.00036 -0.00019 0.04750 18 R18 0.00941 0.00787 0.00001 0.05240 19 R19 -0.01419 -0.00384 0.00002 0.05396 20 R20 0.35082 0.02194 -0.00002 0.06045 21 R21 0.00392 0.00710 -0.00010 0.06719 22 R22 0.00382 -0.00026 -0.00001 0.06945 23 R23 -0.00960 0.00000 -0.00007 0.07051 24 R24 -0.01137 -0.04464 -0.00006 0.07544 25 R25 -0.01092 0.02003 -0.00011 0.07657 26 R26 -0.00349 0.01991 0.00002 0.08032 27 A1 -0.04325 0.00151 0.00004 0.08371 28 A2 0.06109 -0.09003 0.00009 0.10308 29 A3 0.05200 -0.04644 -0.00014 0.10549 30 A4 -0.01231 0.04414 0.00031 0.10975 31 A5 0.01940 0.01887 -0.00006 0.11343 32 A6 -0.04356 0.00341 0.00007 0.12235 33 A7 0.03285 -0.07952 -0.00035 0.13170 34 A8 -0.00199 -0.02253 -0.00006 0.15222 35 A9 -0.00282 -0.04484 -0.00007 0.15689 36 A10 0.02536 0.00136 -0.00013 0.16045 37 A11 -0.06983 0.03977 -0.00014 0.16184 38 A12 0.03350 0.01429 -0.00010 0.20442 39 A13 -0.00181 -0.06569 0.00017 0.22990 40 A14 0.06860 -0.03195 0.00020 0.25204 41 A15 0.02263 -0.03999 -0.00008 0.28328 42 A16 -0.00841 0.03420 0.00026 0.31156 43 A17 -0.02147 0.03389 -0.00015 0.32056 44 A18 -0.00497 -0.01337 0.00074 0.33284 45 A19 0.08348 -0.02187 0.00025 0.33664 46 A20 -0.01997 0.03697 -0.00015 0.34251 47 A21 -0.01627 0.01801 0.00009 0.34302 48 A22 0.00701 -0.06212 0.00002 0.34352 49 A23 0.01619 -0.06364 0.00004 0.34459 50 A24 -0.02166 0.02540 -0.00007 0.34619 51 A25 -0.02528 0.01005 -0.00009 0.35349 52 A26 0.01745 0.01768 0.00001 0.35798 53 A27 0.01310 -0.02469 -0.00003 0.35830 54 A28 -0.00322 0.01794 -0.00058 0.36852 55 A29 -0.00546 0.02107 -0.00028 0.39094 56 A30 0.01029 -0.03688 0.00030 0.40436 57 A31 0.00919 -0.01082 -0.00032 0.43764 58 A32 0.01987 -0.00931 -0.00053 0.52058 59 A33 -0.05398 0.02174 0.00055 0.55020 60 A34 -0.01337 -0.00458 0.00001 0.69486 61 A35 0.02254 -0.02483 0.00181 0.87040 62 A36 0.01815 0.02476 0.00205 0.98070 63 A37 -0.04367 0.01646 0.00015 1.00756 64 A38 0.07477 0.01626 0.000001000.00000 65 A39 0.06280 0.00105 0.000001000.00000 66 A40 0.05547 -0.01779 0.000001000.00000 67 A41 0.05842 -0.00161 0.000001000.00000 68 A42 0.08370 0.02875 0.000001000.00000 69 A43 -0.36665 -0.02970 0.000001000.00000 70 A44 -0.01378 -0.00463 0.000001000.00000 71 A45 0.02433 0.01027 0.000001000.00000 72 A46 -0.01042 -0.00568 0.000001000.00000 73 A47 0.00393 -0.00808 0.000001000.00000 74 A48 0.00472 0.00162 0.000001000.00000 75 A49 -0.00860 0.00638 0.000001000.00000 76 A50 0.00700 -0.02506 0.000001000.00000 77 A51 -0.01009 0.03138 0.000001000.00000 78 D1 0.04527 -0.01059 0.000001000.00000 79 D2 0.01473 0.00264 0.000001000.00000 80 D3 -0.01908 0.00467 0.000001000.00000 81 D4 0.04534 0.00139 0.000001000.00000 82 D5 0.01480 0.01462 0.000001000.00000 83 D6 -0.01900 0.01665 0.000001000.00000 84 D7 0.01578 -0.01378 0.000001000.00000 85 D8 -0.01476 -0.00055 0.000001000.00000 86 D9 -0.04856 0.00147 0.000001000.00000 87 D10 -0.01683 -0.01212 0.000001000.00000 88 D11 0.05013 -0.09436 0.000001000.00000 89 D12 -0.06376 0.06141 0.000001000.00000 90 D13 -0.05651 0.08446 0.000001000.00000 91 D14 0.01046 0.00221 0.000001000.00000 92 D15 -0.10344 0.15799 0.000001000.00000 93 D16 0.03182 -0.05606 0.000001000.00000 94 D17 0.09878 -0.13830 0.000001000.00000 95 D18 -0.01511 0.01747 0.000001000.00000 96 D19 -0.01166 -0.00201 0.000001000.00000 97 D20 -0.03030 0.00321 0.000001000.00000 98 D21 0.01021 0.00924 0.000001000.00000 99 D22 -0.00842 0.01447 0.000001000.00000 100 D23 0.08422 -0.13607 0.000001000.00000 101 D24 0.06558 -0.13085 0.000001000.00000 102 D25 -0.03285 0.04335 0.000001000.00000 103 D26 0.00348 0.06105 0.000001000.00000 104 D27 -0.01203 -0.03165 0.000001000.00000 105 D28 0.02430 -0.01395 0.000001000.00000 106 D29 -0.03755 0.13592 0.000001000.00000 107 D30 -0.00122 0.15363 0.000001000.00000 108 D31 -0.03389 -0.01404 0.000001000.00000 109 D32 0.14909 -0.00315 0.000001000.00000 110 D33 -0.22178 -0.04764 0.000001000.00000 111 D34 -0.01607 -0.12409 0.000001000.00000 112 D35 0.16691 -0.11320 0.000001000.00000 113 D36 -0.20396 -0.15769 0.000001000.00000 114 D37 -0.04050 0.03169 0.000001000.00000 115 D38 0.14248 0.04259 0.000001000.00000 116 D39 -0.22839 -0.00190 0.000001000.00000 117 D40 0.00178 0.01502 0.000001000.00000 118 D41 0.00246 0.00385 0.000001000.00000 119 D42 0.02135 -0.00042 0.000001000.00000 120 D43 0.00391 0.03216 0.000001000.00000 121 D44 0.00460 0.02100 0.000001000.00000 122 D45 0.02348 0.01672 0.000001000.00000 123 D46 0.02026 0.00169 0.000001000.00000 124 D47 0.02094 -0.00947 0.000001000.00000 125 D48 0.03983 -0.01374 0.000001000.00000 126 D49 0.06908 -0.04061 0.000001000.00000 127 D50 0.08141 -0.02916 0.000001000.00000 128 D51 -0.00869 0.03042 0.000001000.00000 129 D52 0.00363 0.04188 0.000001000.00000 130 D53 0.09015 -0.11991 0.000001000.00000 131 D54 0.10248 -0.10846 0.000001000.00000 132 D55 -0.09556 0.01807 0.000001000.00000 133 D56 -0.09589 0.00171 0.000001000.00000 134 D57 -0.09652 0.04309 0.000001000.00000 135 D58 -0.10167 0.11106 0.000001000.00000 136 D59 -0.10200 0.09470 0.000001000.00000 137 D60 -0.10264 0.13608 0.000001000.00000 138 D61 -0.00620 -0.04348 0.000001000.00000 139 D62 -0.00653 -0.05984 0.000001000.00000 140 D63 -0.00717 -0.01846 0.000001000.00000 141 D64 0.01533 -0.03887 0.000001000.00000 142 D65 0.02255 -0.05052 0.000001000.00000 143 D66 -0.07784 0.00535 0.000001000.00000 144 D67 -0.07062 -0.00630 0.000001000.00000 145 D68 -0.08976 0.11001 0.000001000.00000 146 D69 -0.08254 0.09836 0.000001000.00000 147 D70 -0.01172 -0.03056 0.000001000.00000 148 D71 -0.02250 -0.04749 0.000001000.00000 149 D72 0.02053 -0.00943 0.000001000.00000 150 D73 0.00976 -0.02636 0.000001000.00000 151 D74 -0.03577 0.04112 0.000001000.00000 152 D75 -0.02234 0.02115 0.000001000.00000 153 D76 0.00628 0.00199 0.000001000.00000 154 D77 0.05346 -0.01610 0.000001000.00000 155 D78 -0.13174 -0.02841 0.000001000.00000 156 D79 0.22857 -0.00841 0.000001000.00000 157 D80 0.06102 0.00076 0.000001000.00000 158 D81 -0.12418 -0.01155 0.000001000.00000 159 D82 0.23613 0.00845 0.000001000.00000 160 D83 0.05375 0.00670 0.000001000.00000 161 D84 -0.13146 -0.00561 0.000001000.00000 162 D85 0.22885 0.01439 0.000001000.00000 163 D86 0.10248 -0.09600 0.000001000.00000 164 D87 -0.00066 -0.03356 0.000001000.00000 165 D88 0.01427 -0.03758 0.000001000.00000 166 D89 0.02312 -0.02471 0.000001000.00000 167 D90 0.00347 -0.01922 0.000001000.00000 168 D91 -0.00868 0.04415 0.000001000.00000 169 D92 -0.01446 0.05337 0.000001000.00000 RFO step: Lambda0=3.038181963D-06 Lambda=-1.84732778D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.08049051 RMS(Int)= 0.00395800 Iteration 2 RMS(Cart)= 0.00407918 RMS(Int)= 0.00125973 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00125972 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11566 -0.00008 0.00000 -0.04541 -0.04604 4.06962 R2 2.66344 -0.00010 0.00000 0.00334 0.00416 2.66761 R3 2.06410 0.00000 0.00000 0.00020 0.00020 2.06430 R4 2.80875 0.00060 0.00000 0.00841 0.00867 2.81741 R5 2.63371 -0.00016 0.00000 0.00340 0.00348 2.63719 R6 2.08308 -0.00006 0.00000 0.00041 0.00041 2.08349 R7 2.81608 -0.00015 0.00000 -0.00115 -0.00069 2.81539 R8 4.10240 0.00025 0.00000 0.00534 0.00575 4.10815 R9 2.63349 0.00033 0.00000 0.00915 0.00888 2.64236 R10 2.08238 0.00011 0.00000 0.00073 0.00073 2.08311 R11 2.81534 -0.00042 0.00000 -0.01002 -0.01010 2.80525 R12 2.06559 -0.00001 0.00000 -0.00254 -0.00254 2.06305 R13 2.81373 0.00086 0.00000 0.00440 0.00435 2.81808 R14 2.07774 -0.00004 0.00000 0.00002 0.00002 2.07777 R15 2.64107 -0.00004 0.00000 -0.00417 -0.00437 2.63670 R16 2.07746 0.00009 0.00000 0.00087 0.00087 2.07833 R17 2.12822 -0.00008 0.00000 0.00002 0.00002 2.12824 R18 2.12337 0.00006 0.00000 -0.00165 -0.00045 2.12292 R19 2.87801 -0.00021 0.00000 -0.00200 -0.00050 2.87752 R20 8.21237 -0.00014 0.00000 -0.23288 -0.23471 7.97766 R21 2.12299 0.00008 0.00000 0.00333 0.00333 2.12632 R22 2.12893 -0.00001 0.00000 -0.00396 -0.00396 2.12498 R23 2.66373 0.00023 0.00000 0.00346 0.00365 2.66738 R24 2.30533 0.00132 0.00000 0.01003 0.01199 2.31731 R25 2.66268 0.00066 0.00000 0.01093 0.01117 2.67385 R26 2.30475 0.00232 0.00000 0.01818 0.01818 2.32293 A1 1.86856 0.00017 0.00000 0.00966 0.00443 1.87298 A2 1.58308 -0.00016 0.00000 -0.00734 -0.00445 1.57863 A3 1.69951 0.00002 0.00000 0.06408 0.06579 1.76530 A4 2.19582 0.00007 0.00000 0.00461 0.00429 2.20012 A5 1.87276 -0.00009 0.00000 -0.01147 -0.01116 1.86160 A6 2.11000 0.00002 0.00000 -0.02326 -0.02489 2.08510 A7 1.59686 0.00009 0.00000 0.03945 0.03968 1.63655 A8 1.68835 0.00013 0.00000 0.03662 0.03871 1.72706 A9 1.76260 -0.00017 0.00000 -0.04032 -0.04285 1.71975 A10 2.11249 -0.00010 0.00000 -0.02592 -0.02762 2.08487 A11 2.08769 0.00005 0.00000 0.01067 0.01119 2.09888 A12 2.02004 0.00003 0.00000 0.00089 0.00171 2.02176 A13 1.64283 -0.00008 0.00000 -0.03886 -0.03954 1.60329 A14 1.69698 0.00008 0.00000 -0.00484 -0.00213 1.69485 A15 1.72178 0.00000 0.00000 0.03837 0.03583 1.75760 A16 2.09879 0.00004 0.00000 0.01371 0.01322 2.11200 A17 2.08855 -0.00008 0.00000 -0.00591 -0.00469 2.08386 A18 2.02680 0.00004 0.00000 -0.00509 -0.00555 2.02125 A19 1.87611 -0.00014 0.00000 0.00447 0.00065 1.87676 A20 2.19728 0.00001 0.00000 0.00166 0.00074 2.19801 A21 1.86210 0.00022 0.00000 0.01474 0.01440 1.87650 A22 1.55034 0.00007 0.00000 0.00420 0.00670 1.55704 A23 1.78831 -0.00033 0.00000 -0.08741 -0.08609 1.70222 A24 2.09110 -0.00004 0.00000 0.02280 0.02135 2.11245 A25 2.10976 -0.00005 0.00000 -0.00472 -0.00461 2.10515 A26 2.05900 0.00002 0.00000 0.00613 0.00588 2.06488 A27 2.10167 0.00002 0.00000 -0.00110 -0.00110 2.10057 A28 2.06378 -0.00006 0.00000 -0.00804 -0.00855 2.05523 A29 2.10747 0.00007 0.00000 0.00539 0.00568 2.11314 A30 2.10054 -0.00002 0.00000 0.00209 0.00219 2.10273 A31 1.87783 -0.00021 0.00000 -0.01558 -0.01452 1.86332 A32 1.92443 0.00006 0.00000 -0.00314 -0.00375 1.92069 A33 1.97575 0.00018 0.00000 0.01433 0.01302 1.98877 A34 1.85144 0.00006 0.00000 0.01334 0.01271 1.86415 A35 1.90424 0.00003 0.00000 -0.00623 -0.00587 1.89837 A36 1.92525 -0.00012 0.00000 -0.00310 -0.00188 1.92336 A37 1.52669 0.00020 0.00000 0.03033 0.03102 1.55771 A38 1.98580 -0.00002 0.00000 -0.01318 -0.01401 1.97179 A39 1.92483 -0.00002 0.00000 -0.00697 -0.00714 1.91769 A40 1.86627 -0.00005 0.00000 0.01446 0.01491 1.88119 A41 1.92363 -0.00007 0.00000 -0.00520 -0.00547 1.91816 A42 1.89717 0.00024 0.00000 0.02569 0.02625 1.92342 A43 1.86085 -0.00008 0.00000 -0.01368 -0.01370 1.84715 A44 1.90076 0.00016 0.00000 0.00530 0.00419 1.90495 A45 2.35416 -0.00011 0.00000 -0.00359 -0.00167 2.35249 A46 2.02823 -0.00005 0.00000 -0.00161 -0.00249 2.02574 A47 1.90536 -0.00026 0.00000 -0.01105 -0.01139 1.89397 A48 2.35203 0.00027 0.00000 0.00563 0.00532 2.35735 A49 2.02575 0.00000 0.00000 0.00580 0.00556 2.03132 A50 1.88359 -0.00003 0.00000 0.00298 0.00332 1.88691 A51 0.66284 -0.00014 0.00000 0.02777 0.02802 0.69086 D1 -1.13470 0.00018 0.00000 0.13233 0.13286 -1.00185 D2 3.02799 0.00026 0.00000 0.14871 0.14825 -3.10695 D3 0.96970 0.00023 0.00000 0.14697 0.14668 1.11639 D4 1.09958 0.00023 0.00000 0.13683 0.13683 1.23641 D5 -1.02091 0.00031 0.00000 0.15321 0.15222 -0.86869 D6 -3.07920 0.00028 0.00000 0.15147 0.15065 -2.92854 D7 -3.06671 0.00023 0.00000 0.11807 0.11772 -2.94898 D8 1.09599 0.00031 0.00000 0.13444 0.13312 1.22910 D9 -0.96230 0.00028 0.00000 0.13271 0.13155 -0.83075 D10 0.11127 -0.00030 0.00000 -0.14703 -0.14747 -0.03620 D11 1.88508 -0.00032 0.00000 -0.13710 -0.13772 1.74735 D12 -1.79659 0.00003 0.00000 -0.05642 -0.05669 -1.85328 D13 -1.69908 -0.00026 0.00000 -0.14744 -0.14731 -1.84639 D14 0.07473 -0.00028 0.00000 -0.13751 -0.13756 -0.06283 D15 2.67625 0.00007 0.00000 -0.05683 -0.05653 2.61972 D16 1.92054 -0.00025 0.00000 -0.07605 -0.07640 1.84415 D17 -2.58883 -0.00027 0.00000 -0.06612 -0.06665 -2.65548 D18 0.01269 0.00008 0.00000 0.01456 0.01438 0.02707 D19 1.92656 -0.00001 0.00000 -0.00642 -0.01030 1.91626 D20 -1.20560 -0.00008 0.00000 -0.01972 -0.02339 -1.22900 D21 -0.00199 -0.00017 0.00000 -0.03832 -0.03758 -0.03957 D22 -3.13414 -0.00024 0.00000 -0.05162 -0.05067 3.09837 D23 -2.69383 -0.00019 0.00000 0.01988 0.01846 -2.67537 D24 0.45720 -0.00025 0.00000 0.00658 0.00537 0.46257 D25 -1.76480 -0.00004 0.00000 -0.02430 -0.02555 -1.79035 D26 1.20654 -0.00006 0.00000 -0.02238 -0.02453 1.18202 D27 -0.04080 0.00016 0.00000 0.03975 0.03926 -0.00154 D28 2.93055 0.00014 0.00000 0.04166 0.04029 2.97084 D29 2.71121 0.00009 0.00000 -0.00252 -0.00136 2.70986 D30 -0.60062 0.00007 0.00000 -0.00060 -0.00033 -0.60096 D31 -1.14321 -0.00007 0.00000 -0.06978 -0.06823 -1.21144 D32 1.02855 -0.00019 0.00000 -0.09205 -0.09107 0.93747 D33 3.04519 -0.00032 0.00000 -0.10379 -0.10276 2.94243 D34 0.56899 -0.00005 0.00000 -0.04441 -0.04442 0.52457 D35 2.74074 -0.00017 0.00000 -0.06667 -0.06727 2.67348 D36 -1.52579 -0.00030 0.00000 -0.07842 -0.07896 -1.60475 D37 -2.94224 -0.00014 0.00000 -0.09050 -0.09011 -3.03235 D38 -0.77048 -0.00027 0.00000 -0.11277 -0.11296 -0.88344 D39 1.24616 -0.00039 0.00000 -0.12451 -0.12465 1.12152 D40 0.93563 0.00024 0.00000 0.13753 0.13663 1.07226 D41 -1.28921 0.00023 0.00000 0.13319 0.13311 -1.15610 D42 2.89411 0.00029 0.00000 0.11791 0.11735 3.01146 D43 3.05130 0.00028 0.00000 0.14328 0.14270 -3.08919 D44 0.82646 0.00027 0.00000 0.13893 0.13918 0.96564 D45 -1.27340 0.00033 0.00000 0.12365 0.12342 -1.14999 D46 -1.17373 0.00034 0.00000 0.14545 0.14472 -1.02901 D47 2.88461 0.00033 0.00000 0.14110 0.14120 3.02581 D48 0.78475 0.00039 0.00000 0.12582 0.12543 0.91019 D49 -1.18262 -0.00008 0.00000 -0.02957 -0.02680 -1.20942 D50 1.79788 -0.00015 0.00000 -0.03337 -0.03133 1.76655 D51 -2.94269 -0.00013 0.00000 -0.00282 -0.00225 -2.94494 D52 0.03781 -0.00020 0.00000 -0.00661 -0.00678 0.03103 D53 0.60450 -0.00014 0.00000 -0.00922 -0.00941 0.59510 D54 -2.69818 -0.00022 0.00000 -0.01301 -0.01394 -2.71212 D55 -3.01970 -0.00002 0.00000 -0.07094 -0.07307 -3.09277 D56 -1.00798 -0.00004 0.00000 -0.06543 -0.06799 -1.07597 D57 1.15811 -0.00002 0.00000 -0.06136 -0.06374 1.09437 D58 1.52142 0.00010 0.00000 -0.04684 -0.04674 1.47468 D59 -2.75005 0.00008 0.00000 -0.04133 -0.04166 -2.79171 D60 -0.58395 0.00009 0.00000 -0.03726 -0.03741 -0.62137 D61 -1.23078 0.00008 0.00000 -0.05726 -0.05780 -1.28857 D62 0.78094 0.00006 0.00000 -0.05175 -0.05271 0.72823 D63 2.94704 0.00008 0.00000 -0.04768 -0.04847 2.89857 D64 -0.01948 0.00005 0.00000 0.01388 0.01331 -0.00616 D65 3.11187 0.00025 0.00000 0.06305 0.06185 -3.10946 D66 -1.98835 0.00026 0.00000 0.04009 0.04278 -1.94557 D67 1.14300 0.00046 0.00000 0.08927 0.09132 1.23431 D68 2.62137 0.00038 0.00000 0.08103 0.08206 2.70343 D69 -0.53047 0.00059 0.00000 0.13021 0.13060 -0.39987 D70 0.00275 0.00003 0.00000 0.02211 0.02234 0.02509 D71 -2.97841 0.00009 0.00000 0.02557 0.02650 -2.95191 D72 2.97492 0.00000 0.00000 0.02364 0.02300 2.99792 D73 -0.00624 0.00006 0.00000 0.02710 0.02716 0.02092 D74 1.65065 0.00034 0.00000 0.02931 0.02640 1.67705 D75 -2.60425 0.00015 0.00000 0.01675 0.01439 -2.58986 D76 -0.54431 0.00016 0.00000 0.01537 0.01371 -0.53060 D77 0.01012 0.00004 0.00000 0.05833 0.05828 0.06840 D78 -2.16228 0.00013 0.00000 0.08153 0.08203 -2.08025 D79 2.08736 0.00013 0.00000 0.08602 0.08646 2.17382 D80 -2.08021 0.00017 0.00000 0.07312 0.07239 -2.00782 D81 2.03058 0.00027 0.00000 0.09632 0.09613 2.12672 D82 -0.00296 0.00026 0.00000 0.10081 0.10056 0.09760 D83 2.17577 0.00015 0.00000 0.06239 0.06153 2.23730 D84 0.00337 0.00025 0.00000 0.08559 0.08528 0.08866 D85 -2.03017 0.00024 0.00000 0.09008 0.08971 -1.94046 D86 -1.46612 0.00008 0.00000 0.09429 0.09406 -1.37206 D87 -0.01027 0.00020 0.00000 0.04685 0.04610 0.03582 D88 3.12387 0.00025 0.00000 0.05733 0.05644 -3.10288 D89 2.00192 0.00008 0.00000 0.04094 0.03806 2.03998 D90 -1.12972 0.00001 0.00000 0.02689 0.02426 -1.10546 D91 0.01825 -0.00016 0.00000 -0.03804 -0.03703 -0.01878 D92 -3.11524 -0.00032 0.00000 -0.07693 -0.07532 3.09262 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.294596 0.001800 NO RMS Displacement 0.081030 0.001200 NO Predicted change in Energy=-1.589594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294657 -0.680483 0.728224 2 6 0 0.638299 0.130234 2.491774 3 6 0 1.236727 1.797617 0.443006 4 6 0 0.044893 0.162507 -0.351957 5 1 0 0.138296 -1.660909 0.939449 6 1 0 0.825222 -0.026687 -1.091646 7 6 0 1.923276 0.072659 1.950429 8 1 0 2.619741 -0.725529 2.244964 9 6 0 2.230730 0.918848 0.884483 10 1 0 3.162536 0.784015 0.316039 11 1 0 1.350176 2.355269 -0.501077 12 1 0 0.322107 -0.634630 3.220190 13 6 0 0.287885 2.377733 1.426277 14 1 0 0.792352 3.281523 1.870163 15 1 0 -0.634239 2.745783 0.900683 16 6 0 -0.093208 1.426694 2.552756 17 1 0 -1.202861 1.240875 2.538254 18 1 0 0.125931 1.898119 3.549857 19 6 0 -1.734898 -0.435266 1.025520 20 6 0 -1.168445 0.956447 -0.700300 21 8 0 -2.219302 0.575064 0.167056 22 8 0 -2.545960 -0.905113 1.816190 23 8 0 -1.442611 1.797478 -1.553843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153549 0.000000 3 C 2.927024 2.708456 0.000000 4 C 1.411637 2.905164 2.173941 0.000000 5 H 1.092382 2.422377 3.662569 2.236359 0.000000 6 H 2.234615 3.591721 2.419210 1.091718 2.695904 7 C 2.642013 1.395542 2.391476 2.972773 2.685794 8 H 3.285763 2.172409 3.395003 3.763303 2.955820 9 C 2.993302 2.396067 1.398277 2.622731 3.322115 10 H 3.777146 3.396031 2.179965 3.248412 3.938568 11 H 3.665031 3.796671 1.102334 2.556209 4.435478 12 H 2.567566 1.102536 3.803302 3.670492 2.507750 13 C 3.190504 2.511836 1.484472 2.851032 4.070627 14 H 4.264165 3.215704 2.106234 3.901893 5.071652 15 H 3.447370 3.315422 2.146859 2.950193 4.474064 16 C 2.794583 1.489841 2.521380 3.170898 3.491367 17 H 2.791534 2.150710 3.263682 3.327625 3.574245 18 H 3.845477 2.123082 3.300984 4.271191 4.413736 19 C 1.490910 2.846358 3.762399 2.328612 2.240194 20 C 2.341736 3.759825 2.792771 1.491265 3.353640 21 O 2.365496 3.710534 3.676265 2.359271 3.339826 22 O 2.510477 3.415825 4.847588 3.543049 2.923205 23 O 3.558921 4.845296 3.341595 2.516014 4.547110 6 7 8 9 10 6 H 0.000000 7 C 3.235709 0.000000 8 H 3.852485 1.099508 0.000000 9 C 2.602801 1.395280 2.169381 0.000000 10 H 2.846374 2.170950 2.508805 1.099805 0.000000 11 H 2.509594 3.398329 4.317854 2.181389 2.534002 12 H 4.383452 2.162474 2.497689 3.392885 4.302869 13 C 3.522769 2.874475 3.967119 2.489283 3.469320 14 H 4.440455 3.403269 4.419988 2.936448 3.777647 15 H 3.712949 3.845575 4.944238 3.397941 4.313449 16 C 4.029577 2.502482 3.476621 2.905466 4.001975 17 H 4.346954 3.388658 4.308718 3.824684 4.919721 18 H 5.073208 3.020087 3.847774 3.534596 4.573814 19 C 3.347170 3.807320 4.531466 4.192819 5.096555 20 C 2.257080 4.167276 5.084681 3.750646 4.451974 21 O 3.348965 4.538038 5.424535 4.520583 5.387952 22 O 4.537842 4.576913 5.186575 5.197276 6.139261 23 O 2.946908 5.155979 6.107307 4.495648 5.072567 11 12 13 14 15 11 H 0.000000 12 H 4.883058 0.000000 13 C 2.200832 3.506227 0.000000 14 H 2.606126 4.168928 1.126214 0.000000 15 H 2.460760 4.209740 1.123399 1.806121 0.000000 16 C 3.503072 2.206130 1.522715 2.165766 2.182214 17 H 4.122792 2.511590 2.179739 2.931120 2.295587 18 H 4.256505 2.561638 2.183083 2.275806 2.883491 19 C 4.431171 3.014564 3.487867 4.573285 3.368398 20 C 2.887880 4.485924 2.943345 3.982209 2.459725 21 O 4.044343 4.152559 3.334852 4.392670 2.786153 22 O 5.583879 3.204713 4.354284 5.354919 4.221596 23 O 3.036298 5.640990 3.494628 4.349858 2.752715 16 17 18 19 20 16 C 0.000000 17 H 1.125198 0.000000 18 H 1.124489 1.794715 0.000000 19 C 2.914531 2.319672 3.908920 0.000000 20 C 3.458272 3.251202 4.541585 2.288272 0.000000 21 O 3.307130 2.664401 4.323648 1.411515 1.414942 22 O 3.463502 2.632595 4.242961 1.226269 3.419894 23 O 4.338493 4.136730 5.340244 3.423987 1.229242 21 22 23 21 O 0.000000 22 O 2.239927 0.000000 23 O 2.249230 4.458531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292562 0.718522 -1.092177 2 6 0 -1.367622 1.367617 0.116227 3 6 0 -1.368862 -1.340487 0.159870 4 6 0 0.275666 -0.692948 -1.105925 5 1 0 -0.031430 1.373358 -1.904284 6 1 0 -0.114773 -1.321254 -1.908818 7 6 0 -2.313844 0.697489 -0.660387 8 1 0 -2.937673 1.246540 -1.380316 9 6 0 -2.307655 -0.697758 -0.652993 10 1 0 -2.910803 -1.262121 -1.379132 11 1 0 -1.189570 -2.424624 0.072457 12 1 0 -1.246732 2.457600 0.002617 13 6 0 -0.980887 -0.723453 1.453084 14 1 0 -1.751569 -1.043035 2.209572 15 1 0 0.004360 -1.138820 1.797733 16 6 0 -0.927663 0.797987 1.420675 17 1 0 0.113906 1.150012 1.660014 18 1 0 -1.588455 1.226878 2.223098 19 6 0 1.445965 1.123938 -0.238884 20 6 0 1.390305 -1.163652 -0.234209 21 8 0 2.064598 -0.032407 0.283164 22 8 0 1.946186 2.195611 0.085204 23 8 0 1.842334 -2.261710 0.083554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168246 0.8824688 0.6743869 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4595285283 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 0.029539 -0.002860 -0.009233 Ang= 3.56 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) = -0.494646087495E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 -0.003239505 0.000136002 -0.000841548 2 6 -0.000656909 -0.001127348 0.000840860 3 6 0.003416710 -0.005557993 -0.002389666 4 6 -0.000464339 0.006540603 0.000958768 5 1 0.001176588 -0.000080656 -0.000048037 6 1 -0.000925701 -0.000595296 -0.001208347 7 6 0.001173928 0.000191009 -0.000972344 8 1 -0.000016649 -0.000137997 0.000030733 9 6 -0.001642824 0.001840441 -0.000314023 10 1 -0.000428482 0.000547539 0.000159096 11 1 0.001035927 -0.000129403 0.000154591 12 1 -0.001333213 -0.000282747 -0.000483013 13 6 -0.001674378 0.002372939 0.003834178 14 1 -0.000676500 0.001083054 0.000033543 15 1 -0.000657037 -0.000032591 0.000400075 16 6 -0.000566962 -0.001340085 -0.001711420 17 1 0.000244142 0.001289542 0.001033796 18 1 0.001208553 0.001209195 -0.000485783 19 6 -0.006653706 -0.001991844 0.005096585 20 6 -0.005221168 0.003087012 -0.008815584 21 8 0.003341387 0.000838428 -0.002326080 22 8 0.008224340 0.005075128 -0.008470147 23 8 0.004335798 -0.012934936 0.015523767 ------------------------------------------------------------------- Cartesian Forces: Max 0.015523767 RMS 0.003723712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020596118 RMS 0.002076178 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 50 51 57 58 59 60 61 62 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08646 0.00109 0.00402 0.00490 0.01250 Eigenvalues --- 0.01399 0.01671 0.02019 0.02343 0.02586 Eigenvalues --- 0.02625 0.03067 0.03225 0.03650 0.03899 Eigenvalues --- 0.04632 0.04791 0.05205 0.05404 0.06018 Eigenvalues --- 0.06702 0.06994 0.07128 0.07341 0.07712 Eigenvalues --- 0.08050 0.08401 0.10255 0.10523 0.11197 Eigenvalues --- 0.11282 0.11908 0.13347 0.15416 0.15687 Eigenvalues --- 0.16044 0.16441 0.20449 0.23008 0.25179 Eigenvalues --- 0.28357 0.31234 0.32006 0.33306 0.33667 Eigenvalues --- 0.34252 0.34303 0.34353 0.34463 0.34612 Eigenvalues --- 0.35338 0.35797 0.35830 0.36907 0.39128 Eigenvalues --- 0.40456 0.43783 0.52179 0.55088 0.69501 Eigenvalues --- 0.87477 0.98503 1.009881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D36 D15 D30 1 0.52746 0.51776 -0.16042 0.15996 0.15489 R2 D29 D60 D17 D23 1 -0.14196 0.13760 0.13674 -0.13324 -0.13240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15848 0.52746 -0.00111 -0.08646 2 R2 -0.01305 -0.14196 -0.00013 0.00109 3 R3 0.00874 -0.00319 -0.00112 0.00402 4 R4 -0.00786 0.03510 -0.00165 0.00490 5 R5 0.05010 -0.09687 0.00023 0.01250 6 R6 0.00663 -0.00466 -0.00069 0.01399 7 R7 -0.00304 -0.01156 -0.00035 0.01671 8 R8 -0.14393 0.51776 0.00040 0.02019 9 R9 0.03188 -0.10327 -0.00006 0.02343 10 R10 0.00666 -0.00122 0.00078 0.02586 11 R11 0.02519 -0.00140 0.00038 0.02625 12 R12 0.00883 -0.00681 0.00042 0.03067 13 R13 -0.00036 0.03270 -0.00025 0.03225 14 R14 0.00119 -0.00168 0.00139 0.03650 15 R15 -0.02412 0.10170 0.00089 0.03899 16 R16 0.00115 0.00406 0.00020 0.04632 17 R17 0.00351 -0.00056 0.00036 0.04791 18 R18 0.00993 0.00770 0.00027 0.05205 19 R19 -0.01260 -0.00247 -0.00090 0.05404 20 R20 0.36731 0.02402 -0.00001 0.06018 21 R21 0.00365 0.00717 -0.00011 0.06702 22 R22 0.00410 -0.00077 -0.00058 0.06994 23 R23 -0.00873 -0.00117 0.00027 0.07128 24 R24 -0.01170 -0.04490 0.00009 0.07341 25 R25 -0.01250 0.02036 0.00082 0.07712 26 R26 -0.00485 0.02034 0.00043 0.08050 27 A1 -0.04447 0.00221 -0.00010 0.08401 28 A2 0.06120 -0.08833 0.00023 0.10255 29 A3 0.04979 -0.05008 0.00009 0.10523 30 A4 -0.01108 0.04435 -0.00042 0.11197 31 A5 0.01620 0.02239 -0.00138 0.11282 32 A6 -0.04405 0.00903 -0.00074 0.11908 33 A7 0.03010 -0.08316 -0.00005 0.13347 34 A8 -0.00563 -0.02313 -0.00078 0.15416 35 A9 0.00188 -0.04174 -0.00002 0.15687 36 A10 0.02533 0.00788 -0.00028 0.16044 37 A11 -0.07257 0.03962 0.00015 0.16441 38 A12 0.03526 0.01469 0.00136 0.20449 39 A13 0.00231 -0.06291 -0.00191 0.23008 40 A14 0.06874 -0.03165 0.00047 0.25179 41 A15 0.01787 -0.04263 0.00279 0.28357 42 A16 -0.00804 0.03109 -0.00283 0.31234 43 A17 -0.02118 0.03440 -0.00040 0.32006 44 A18 -0.00491 -0.01177 -0.00244 0.33306 45 A19 0.08324 -0.02327 -0.00036 0.33667 46 A20 -0.01742 0.03553 0.00021 0.34252 47 A21 -0.01260 0.01415 -0.00021 0.34303 48 A22 0.00797 -0.06306 -0.00064 0.34353 49 A23 0.01956 -0.05719 -0.00015 0.34463 50 A24 -0.02141 0.01746 0.00086 0.34612 51 A25 -0.02550 0.01135 -0.00075 0.35338 52 A26 0.01851 0.01454 0.00039 0.35797 53 A27 0.01215 -0.02296 0.00018 0.35830 54 A28 -0.00312 0.02080 0.00493 0.36907 55 A29 -0.00576 0.01962 0.00329 0.39128 56 A30 0.01046 -0.03853 0.00266 0.40456 57 A31 0.01129 -0.00924 0.00067 0.43783 58 A32 0.02020 -0.00969 0.00381 0.52179 59 A33 -0.05685 0.02029 -0.00481 0.55088 60 A34 -0.01442 -0.00472 0.00028 0.69501 61 A35 0.02087 -0.02474 -0.01522 0.87477 62 A36 0.02084 0.02498 -0.01887 0.98503 63 A37 -0.04617 0.01690 -0.00390 1.00988 64 A38 0.07564 0.01781 0.000001000.00000 65 A39 0.06580 0.00100 0.000001000.00000 66 A40 0.05430 -0.01952 0.000001000.00000 67 A41 0.06176 -0.00189 0.000001000.00000 68 A42 0.07960 0.03010 0.000001000.00000 69 A43 -0.36620 -0.03085 0.000001000.00000 70 A44 -0.01270 -0.00592 0.000001000.00000 71 A45 0.02482 0.01073 0.000001000.00000 72 A46 -0.01218 -0.00478 0.000001000.00000 73 A47 0.00266 -0.00546 0.000001000.00000 74 A48 0.00536 0.00055 0.000001000.00000 75 A49 -0.00811 0.00538 0.000001000.00000 76 A50 0.00690 -0.02439 0.000001000.00000 77 A51 -0.01078 0.03396 0.000001000.00000 78 D1 0.03141 -0.01021 0.000001000.00000 79 D2 -0.00032 0.00409 0.000001000.00000 80 D3 -0.03618 0.00541 0.000001000.00000 81 D4 0.03276 0.00257 0.000001000.00000 82 D5 0.00103 0.01687 0.000001000.00000 83 D6 -0.03482 0.01819 0.000001000.00000 84 D7 0.00792 -0.01489 0.000001000.00000 85 D8 -0.02381 -0.00059 0.000001000.00000 86 D9 -0.05966 0.00073 0.000001000.00000 87 D10 -0.01054 -0.00188 0.000001000.00000 88 D11 0.05908 -0.08722 0.000001000.00000 89 D12 -0.06113 0.06609 0.000001000.00000 90 D13 -0.04993 0.09198 0.000001000.00000 91 D14 0.01969 0.00664 0.000001000.00000 92 D15 -0.10052 0.15996 0.000001000.00000 93 D16 0.03398 -0.04790 0.000001000.00000 94 D17 0.10361 -0.13324 0.000001000.00000 95 D18 -0.01661 0.02007 0.000001000.00000 96 D19 -0.00991 -0.00095 0.000001000.00000 97 D20 -0.02754 0.00744 0.000001000.00000 98 D21 0.01335 0.00932 0.000001000.00000 99 D22 -0.00427 0.01772 0.000001000.00000 100 D23 0.08002 -0.13240 0.000001000.00000 101 D24 0.06240 -0.12400 0.000001000.00000 102 D25 -0.03191 0.04545 0.000001000.00000 103 D26 0.00373 0.06274 0.000001000.00000 104 D27 -0.01574 -0.02927 0.000001000.00000 105 D28 0.01990 -0.01198 0.000001000.00000 106 D29 -0.03849 0.13760 0.000001000.00000 107 D30 -0.00285 0.15489 0.000001000.00000 108 D31 -0.02940 -0.01030 0.000001000.00000 109 D32 0.15309 0.00060 0.000001000.00000 110 D33 -0.21656 -0.04609 0.000001000.00000 111 D34 -0.01070 -0.12463 0.000001000.00000 112 D35 0.17179 -0.11373 0.000001000.00000 113 D36 -0.19786 -0.16042 0.000001000.00000 114 D37 -0.03378 0.03456 0.000001000.00000 115 D38 0.14870 0.04547 0.000001000.00000 116 D39 -0.22095 -0.00122 0.000001000.00000 117 D40 -0.00432 0.01439 0.000001000.00000 118 D41 -0.00759 0.00603 0.000001000.00000 119 D42 0.01163 0.00127 0.000001000.00000 120 D43 -0.00420 0.03183 0.000001000.00000 121 D44 -0.00747 0.02347 0.000001000.00000 122 D45 0.01174 0.01871 0.000001000.00000 123 D46 0.01426 0.00032 0.000001000.00000 124 D47 0.01099 -0.00804 0.000001000.00000 125 D48 0.03021 -0.01280 0.000001000.00000 126 D49 0.07277 -0.03918 0.000001000.00000 127 D50 0.08451 -0.03009 0.000001000.00000 128 D51 -0.00831 0.03253 0.000001000.00000 129 D52 0.00344 0.04162 0.000001000.00000 130 D53 0.09129 -0.11979 0.000001000.00000 131 D54 0.10304 -0.11069 0.000001000.00000 132 D55 -0.08989 0.02146 0.000001000.00000 133 D56 -0.09044 0.00590 0.000001000.00000 134 D57 -0.08933 0.04647 0.000001000.00000 135 D58 -0.09748 0.11173 0.000001000.00000 136 D59 -0.09803 0.09617 0.000001000.00000 137 D60 -0.09692 0.13674 0.000001000.00000 138 D61 -0.00246 -0.04178 0.000001000.00000 139 D62 -0.00301 -0.05735 0.000001000.00000 140 D63 -0.00190 -0.01678 0.000001000.00000 141 D64 0.01485 -0.04340 0.000001000.00000 142 D65 0.01812 -0.05975 0.000001000.00000 143 D66 -0.07946 0.00029 0.000001000.00000 144 D67 -0.07619 -0.01606 0.000001000.00000 145 D68 -0.09717 0.10664 0.000001000.00000 146 D69 -0.09390 0.09029 0.000001000.00000 147 D70 -0.01454 -0.02832 0.000001000.00000 148 D71 -0.02461 -0.04309 0.000001000.00000 149 D72 0.01723 -0.00765 0.000001000.00000 150 D73 0.00716 -0.02241 0.000001000.00000 151 D74 -0.04230 0.04146 0.000001000.00000 152 D75 -0.02661 0.02304 0.000001000.00000 153 D76 0.00117 0.00422 0.000001000.00000 154 D77 0.04574 -0.01405 0.000001000.00000 155 D78 -0.13904 -0.02657 0.000001000.00000 156 D79 0.22320 -0.00557 0.000001000.00000 157 D80 0.05300 0.00197 0.000001000.00000 158 D81 -0.13178 -0.01054 0.000001000.00000 159 D82 0.23046 0.01046 0.000001000.00000 160 D83 0.04642 0.00796 0.000001000.00000 161 D84 -0.13836 -0.00455 0.000001000.00000 162 D85 0.22388 0.01645 0.000001000.00000 163 D86 0.09657 -0.09273 0.000001000.00000 164 D87 -0.00432 -0.03795 0.000001000.00000 165 D88 0.00951 -0.04462 0.000001000.00000 166 D89 0.01760 -0.02721 0.000001000.00000 167 D90 -0.00093 -0.01838 0.000001000.00000 168 D91 -0.00638 0.04917 0.000001000.00000 169 D92 -0.00867 0.06199 0.000001000.00000 RFO step: Lambda0=1.437084583D-05 Lambda=-1.77057161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02563828 RMS(Int)= 0.00035884 Iteration 2 RMS(Cart)= 0.00039182 RMS(Int)= 0.00012784 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06962 -0.00019 0.00000 0.01643 0.01640 4.08602 R2 2.66761 -0.00088 0.00000 -0.00280 -0.00267 2.66494 R3 2.06430 0.00053 0.00000 0.00117 0.00117 2.06548 R4 2.81741 -0.00142 0.00000 -0.00509 -0.00509 2.81232 R5 2.63719 0.00122 0.00000 -0.00081 -0.00085 2.63634 R6 2.08349 0.00026 0.00000 -0.00006 -0.00006 2.08343 R7 2.81539 0.00106 0.00000 0.00140 0.00148 2.81687 R8 4.10815 0.00069 0.00000 0.00613 0.00620 4.11436 R9 2.64236 -0.00286 0.00000 -0.00889 -0.00897 2.63339 R10 2.08311 -0.00009 0.00000 -0.00034 -0.00034 2.08277 R11 2.80525 0.00390 0.00000 0.01024 0.01024 2.81549 R12 2.06305 0.00026 0.00000 0.00113 0.00113 2.06418 R13 2.81808 -0.00536 0.00000 -0.01025 -0.01022 2.80786 R14 2.07777 0.00010 0.00000 0.00000 0.00000 2.07777 R15 2.63670 -0.00006 0.00000 0.00223 0.00211 2.63881 R16 2.07833 -0.00051 0.00000 -0.00093 -0.00093 2.07740 R17 2.12824 0.00058 0.00000 0.00071 0.00071 2.12895 R18 2.12292 0.00031 0.00000 0.00183 0.00190 2.12482 R19 2.87752 -0.00076 0.00000 -0.00074 -0.00060 2.87692 R20 7.97766 -0.00173 0.00000 0.00866 0.00852 7.98618 R21 2.12632 -0.00047 0.00000 -0.00192 -0.00192 2.12440 R22 2.12498 0.00031 0.00000 0.00251 0.00251 2.12748 R23 2.66738 -0.00321 0.00000 -0.00562 -0.00563 2.66175 R24 2.31731 -0.01095 0.00000 -0.01344 -0.01331 2.30400 R25 2.67385 -0.00531 0.00000 -0.01011 -0.01009 2.66376 R26 2.32293 -0.02060 0.00000 -0.01977 -0.01977 2.30316 A1 1.87298 -0.00048 0.00000 0.00188 0.00149 1.87448 A2 1.57863 -0.00005 0.00000 -0.00860 -0.00831 1.57031 A3 1.76530 0.00065 0.00000 -0.02347 -0.02329 1.74202 A4 2.20012 -0.00008 0.00000 -0.00135 -0.00142 2.19869 A5 1.86160 -0.00006 0.00000 0.00493 0.00489 1.86649 A6 2.08510 0.00012 0.00000 0.01264 0.01231 2.09741 A7 1.63655 -0.00074 0.00000 -0.01489 -0.01475 1.62179 A8 1.72706 -0.00050 0.00000 -0.01821 -0.01796 1.70910 A9 1.71975 0.00119 0.00000 0.01954 0.01921 1.73896 A10 2.08487 0.00062 0.00000 0.01340 0.01311 2.09798 A11 2.09888 -0.00067 0.00000 -0.00792 -0.00787 2.09101 A12 2.02176 0.00007 0.00000 0.00025 0.00043 2.02219 A13 1.60329 -0.00069 0.00000 0.00895 0.00898 1.61227 A14 1.69485 0.00060 0.00000 0.00847 0.00870 1.70355 A15 1.75760 0.00061 0.00000 -0.01143 -0.01172 1.74588 A16 2.11200 -0.00024 0.00000 -0.00637 -0.00648 2.10552 A17 2.08386 0.00039 0.00000 0.00407 0.00411 2.08797 A18 2.02125 -0.00034 0.00000 -0.00022 -0.00014 2.02110 A19 1.87676 0.00070 0.00000 -0.00051 -0.00073 1.87603 A20 2.19801 0.00061 0.00000 0.00390 0.00385 2.20187 A21 1.87650 -0.00201 0.00000 -0.00890 -0.00898 1.86752 A22 1.55704 -0.00076 0.00000 -0.00365 -0.00348 1.55357 A23 1.70222 0.00179 0.00000 0.02861 0.02872 1.73094 A24 2.11245 0.00076 0.00000 -0.00529 -0.00541 2.10704 A25 2.10515 -0.00005 0.00000 0.00116 0.00119 2.10634 A26 2.06488 -0.00009 0.00000 -0.00218 -0.00224 2.06264 A27 2.10057 0.00014 0.00000 0.00119 0.00121 2.10178 A28 2.05523 0.00049 0.00000 0.00571 0.00561 2.06084 A29 2.11314 -0.00063 0.00000 -0.00521 -0.00516 2.10798 A30 2.10273 0.00015 0.00000 -0.00135 -0.00131 2.10143 A31 1.86332 0.00101 0.00000 0.00692 0.00706 1.87038 A32 1.92069 -0.00004 0.00000 0.00424 0.00425 1.92493 A33 1.98877 -0.00125 0.00000 -0.00704 -0.00736 1.98141 A34 1.86415 -0.00064 0.00000 -0.01043 -0.01052 1.85363 A35 1.89837 0.00017 0.00000 0.00541 0.00554 1.90391 A36 1.92336 0.00078 0.00000 0.00076 0.00092 1.92428 A37 1.55771 -0.00102 0.00000 0.00648 0.00652 1.56423 A38 1.97179 0.00081 0.00000 0.00912 0.00874 1.98053 A39 1.91769 0.00020 0.00000 0.00844 0.00847 1.92616 A40 1.88119 0.00044 0.00000 -0.00506 -0.00492 1.87626 A41 1.91816 -0.00034 0.00000 0.00098 0.00091 1.91907 A42 1.92342 -0.00126 0.00000 -0.01755 -0.01737 1.90605 A43 1.84715 0.00012 0.00000 0.00355 0.00350 1.85065 A44 1.90495 -0.00020 0.00000 -0.00194 -0.00200 1.90295 A45 2.35249 -0.00004 0.00000 -0.00059 -0.00055 2.35194 A46 2.02574 0.00024 0.00000 0.00250 0.00248 2.02822 A47 1.89397 0.00329 0.00000 0.00997 0.00990 1.90387 A48 2.35735 -0.00075 0.00000 -0.00250 -0.00266 2.35469 A49 2.03132 -0.00252 0.00000 -0.00655 -0.00671 2.02461 A50 1.88691 -0.00102 0.00000 -0.00384 -0.00380 1.88310 A51 0.69086 0.00129 0.00000 -0.01186 -0.01188 0.67898 D1 -1.00185 0.00014 0.00000 -0.03166 -0.03164 -1.03348 D2 -3.10695 -0.00025 0.00000 -0.03901 -0.03917 3.13706 D3 1.11639 -0.00051 0.00000 -0.03970 -0.03982 1.07657 D4 1.23641 -0.00009 0.00000 -0.03610 -0.03612 1.20028 D5 -0.86869 -0.00048 0.00000 -0.04345 -0.04366 -0.91235 D6 -2.92854 -0.00074 0.00000 -0.04414 -0.04430 -2.97285 D7 -2.94898 0.00010 0.00000 -0.02802 -0.02796 -2.97694 D8 1.22910 -0.00029 0.00000 -0.03537 -0.03549 1.19361 D9 -0.83075 -0.00055 0.00000 -0.03606 -0.03614 -0.86689 D10 -0.03620 0.00035 0.00000 0.03441 0.03439 -0.00181 D11 1.74735 0.00020 0.00000 0.03102 0.03104 1.77839 D12 -1.85328 -0.00113 0.00000 0.00605 0.00607 -1.84721 D13 -1.84639 0.00085 0.00000 0.04499 0.04494 -1.80145 D14 -0.06283 0.00070 0.00000 0.04161 0.04158 -0.02125 D15 2.61972 -0.00063 0.00000 0.01663 0.01662 2.63634 D16 1.84415 0.00086 0.00000 0.01084 0.01084 1.85499 D17 -2.65548 0.00071 0.00000 0.00746 0.00749 -2.64800 D18 0.02707 -0.00062 0.00000 -0.01752 -0.01748 0.00959 D19 1.91626 -0.00001 0.00000 0.00287 0.00261 1.91886 D20 -1.22900 -0.00054 0.00000 -0.00717 -0.00741 -1.23640 D21 -0.03957 0.00027 0.00000 0.00861 0.00872 -0.03085 D22 3.09837 -0.00026 0.00000 -0.00143 -0.00130 3.09707 D23 -2.67537 0.00035 0.00000 -0.01781 -0.01803 -2.69340 D24 0.46257 -0.00018 0.00000 -0.02785 -0.02805 0.43452 D25 -1.79035 0.00065 0.00000 0.01307 0.01298 -1.77738 D26 1.18202 0.00064 0.00000 0.01432 0.01419 1.19620 D27 -0.00154 -0.00025 0.00000 -0.01438 -0.01445 -0.01599 D28 2.97084 -0.00026 0.00000 -0.01314 -0.01324 2.95759 D29 2.70986 -0.00017 0.00000 0.00076 0.00090 2.71075 D30 -0.60096 -0.00018 0.00000 0.00200 0.00211 -0.59885 D31 -1.21144 0.00010 0.00000 0.03782 0.03802 -1.17342 D32 0.93747 0.00038 0.00000 0.05181 0.05194 0.98942 D33 2.94243 0.00086 0.00000 0.05764 0.05779 3.00022 D34 0.52457 -0.00021 0.00000 0.03025 0.03030 0.55487 D35 2.67348 0.00007 0.00000 0.04425 0.04422 2.71770 D36 -1.60475 0.00055 0.00000 0.05008 0.05007 -1.55468 D37 -3.03235 0.00001 0.00000 0.04809 0.04814 -2.98421 D38 -0.88344 0.00029 0.00000 0.06208 0.06206 -0.82138 D39 1.12152 0.00077 0.00000 0.06791 0.06791 1.18943 D40 1.07226 0.00025 0.00000 -0.03276 -0.03278 1.03948 D41 -1.15610 -0.00027 0.00000 -0.03541 -0.03541 -1.19151 D42 3.01146 -0.00104 0.00000 -0.03137 -0.03138 2.98007 D43 -3.08919 -0.00004 0.00000 -0.03676 -0.03674 -3.12592 D44 0.96564 -0.00056 0.00000 -0.03942 -0.03936 0.92627 D45 -1.14999 -0.00133 0.00000 -0.03537 -0.03534 -1.18533 D46 -1.02901 -0.00008 0.00000 -0.03738 -0.03734 -1.06635 D47 3.02581 -0.00060 0.00000 -0.04004 -0.03997 2.98584 D48 0.91019 -0.00137 0.00000 -0.03599 -0.03595 0.87424 D49 -1.20942 0.00014 0.00000 0.01118 0.01136 -1.19805 D50 1.76655 0.00019 0.00000 0.00536 0.00552 1.77207 D51 -2.94494 -0.00011 0.00000 -0.00342 -0.00342 -2.94836 D52 0.03103 -0.00007 0.00000 -0.00924 -0.00926 0.02176 D53 0.59510 0.00052 0.00000 0.00386 0.00375 0.59885 D54 -2.71212 0.00056 0.00000 -0.00196 -0.00209 -2.71421 D55 -3.09277 -0.00074 0.00000 0.04252 0.04233 -3.05044 D56 -1.07597 -0.00096 0.00000 0.03616 0.03597 -1.04000 D57 1.09437 -0.00089 0.00000 0.03526 0.03503 1.12940 D58 1.47468 -0.00040 0.00000 0.03767 0.03765 1.51233 D59 -2.79171 -0.00063 0.00000 0.03132 0.03129 -2.76042 D60 -0.62137 -0.00056 0.00000 0.03042 0.03035 -0.59102 D61 -1.28857 0.00019 0.00000 0.04603 0.04597 -1.24260 D62 0.72823 -0.00004 0.00000 0.03967 0.03960 0.76783 D63 2.89857 0.00003 0.00000 0.03877 0.03867 2.93723 D64 -0.00616 0.00075 0.00000 0.02085 0.02079 0.01463 D65 -3.10946 -0.00010 0.00000 -0.01099 -0.01113 -3.12060 D66 -1.94557 -0.00017 0.00000 0.01260 0.01286 -1.93271 D67 1.23431 -0.00103 0.00000 -0.01923 -0.01907 1.21525 D68 2.70343 -0.00050 0.00000 0.00032 0.00047 2.70390 D69 -0.39987 -0.00135 0.00000 -0.03151 -0.03146 -0.43132 D70 0.02509 0.00006 0.00000 -0.01641 -0.01641 0.00868 D71 -2.95191 0.00010 0.00000 -0.01024 -0.01021 -2.96212 D72 2.99792 0.00004 0.00000 -0.01518 -0.01521 2.98271 D73 0.02092 0.00007 0.00000 -0.00900 -0.00900 0.01192 D74 1.67705 -0.00253 0.00000 -0.01019 -0.01043 1.66662 D75 -2.58986 -0.00171 0.00000 -0.00559 -0.00574 -2.59560 D76 -0.53060 -0.00146 0.00000 -0.00475 -0.00469 -0.53529 D77 0.06840 -0.00001 0.00000 -0.04379 -0.04379 0.02461 D78 -2.08025 -0.00058 0.00000 -0.06193 -0.06183 -2.14208 D79 2.17382 0.00021 0.00000 -0.05655 -0.05652 2.11730 D80 -2.00782 -0.00062 0.00000 -0.05184 -0.05188 -2.05970 D81 2.12672 -0.00119 0.00000 -0.06997 -0.06993 2.05679 D82 0.09760 -0.00040 0.00000 -0.06459 -0.06462 0.03299 D83 2.23730 -0.00038 0.00000 -0.04284 -0.04294 2.19436 D84 0.08866 -0.00096 0.00000 -0.06097 -0.06098 0.02767 D85 -1.94046 -0.00016 0.00000 -0.05559 -0.05567 -1.99614 D86 -1.37206 0.00071 0.00000 -0.02127 -0.02113 -1.39319 D87 0.03582 0.00017 0.00000 0.00427 0.00413 0.03995 D88 -3.10288 0.00059 0.00000 0.01221 0.01206 -3.09082 D89 2.03998 -0.00026 0.00000 0.01275 0.01254 2.05252 D90 -1.10546 -0.00082 0.00000 0.00219 0.00198 -1.10348 D91 -0.01878 -0.00057 0.00000 -0.01523 -0.01520 -0.03398 D92 3.09262 0.00011 0.00000 0.00988 0.00998 3.10260 Item Value Threshold Converged? Maximum Force 0.020596 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.108728 0.001800 NO RMS Displacement 0.025612 0.001200 NO Predicted change in Energy=-9.759122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286585 -0.683274 0.706357 2 6 0 0.619582 0.129965 2.493181 3 6 0 1.253184 1.794067 0.448782 4 6 0 0.041070 0.177248 -0.361762 5 1 0 0.173906 -1.652427 0.914557 6 1 0 0.811413 0.003394 -1.116413 7 6 0 1.906512 0.057779 1.959436 8 1 0 2.590079 -0.752688 2.250644 9 6 0 2.231042 0.911149 0.902855 10 1 0 3.168078 0.773979 0.344614 11 1 0 1.394716 2.354780 -0.489470 12 1 0 0.269908 -0.637200 3.203601 13 6 0 0.285994 2.383363 1.416795 14 1 0 0.765940 3.308299 1.844994 15 1 0 -0.639913 2.729645 0.881005 16 6 0 -0.084452 1.442405 2.554805 17 1 0 -1.197779 1.288326 2.578238 18 1 0 0.183468 1.924585 3.536223 19 6 0 -1.722451 -0.453865 1.023284 20 6 0 -1.186985 0.945126 -0.693441 21 8 0 -2.222908 0.557654 0.180464 22 8 0 -2.516508 -0.941317 1.809653 23 8 0 -1.475319 1.791250 -1.521909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162230 0.000000 3 C 2.928217 2.711135 0.000000 4 C 1.410225 2.913351 2.177224 0.000000 5 H 1.093004 2.422314 3.641443 2.234804 0.000000 6 H 2.235979 3.616903 2.418989 1.092315 2.696849 7 C 2.632307 1.395093 2.392406 2.980286 2.649245 8 H 3.265706 2.172730 3.394106 3.766549 2.903885 9 C 2.986510 2.395034 1.393532 2.633219 3.286924 10 H 3.766848 3.394985 2.172153 3.260864 3.895811 11 H 3.672404 3.800901 1.102156 2.567160 4.418074 12 H 2.558912 1.102502 3.803540 3.664356 2.505918 13 C 3.199505 2.519463 1.489891 2.844327 4.068465 14 H 4.282168 3.247057 2.116534 3.898550 5.081833 15 H 3.435601 3.308138 2.155444 2.919407 4.457127 16 C 2.824204 1.490624 2.519578 3.181626 3.512143 17 H 2.867302 2.156811 3.285967 3.378290 3.646558 18 H 3.876857 2.121036 3.270110 4.274079 4.434889 19 C 1.488214 2.826053 3.773282 2.329520 2.246006 20 C 2.328485 3.752697 2.824854 1.485856 3.344393 21 O 2.359197 3.689354 3.699179 2.358880 3.341866 22 O 2.501280 3.383773 4.852306 3.536586 2.923218 23 O 3.535750 4.823840 3.365763 2.500076 4.529373 6 7 8 9 10 6 H 0.000000 7 C 3.265432 0.000000 8 H 3.882317 1.099511 0.000000 9 C 2.629982 1.396397 2.171129 0.000000 10 H 2.877893 2.170747 2.509532 1.099311 0.000000 11 H 2.502462 3.396364 4.312016 2.173035 2.517824 12 H 4.400694 2.170119 2.510908 3.396596 4.308669 13 C 3.515318 2.885980 3.979815 2.492942 3.470749 14 H 4.437837 3.446720 4.470308 2.963187 3.800550 15 H 3.678107 3.845277 4.943218 3.398497 4.314294 16 C 4.043658 2.497117 3.473336 2.893560 3.988821 17 H 4.397539 3.396142 4.315196 3.834838 4.930957 18 H 5.072702 2.990000 3.822601 3.486293 4.518646 19 C 3.347814 3.782530 4.493732 4.184241 5.087776 20 C 2.249302 4.170715 5.080987 3.772562 4.480337 21 O 3.346072 4.524017 5.400693 4.525978 5.397821 22 O 4.530938 4.536930 5.129063 5.176210 6.115807 23 O 2.930870 5.153782 6.101741 4.515658 5.106846 11 12 13 14 15 11 H 0.000000 12 H 4.884252 0.000000 13 C 2.205432 3.509521 0.000000 14 H 2.598901 4.202241 1.126592 0.000000 15 H 2.481621 4.190211 1.124405 1.800150 0.000000 16 C 3.505422 2.207093 1.522400 2.169922 2.183376 17 H 4.155622 2.500566 2.179366 2.911036 2.295477 18 H 4.225920 2.584734 2.170936 2.261458 2.894177 19 C 4.460229 2.959204 3.498366 4.584886 3.365541 20 C 2.948544 4.451205 2.948100 3.980221 2.441859 21 O 4.094592 4.096482 3.340108 4.389752 2.777441 22 O 5.607843 3.130446 4.365988 5.369819 4.226104 23 O 3.101709 5.592283 3.476896 4.319806 2.711547 16 17 18 19 20 16 C 0.000000 17 H 1.124182 0.000000 18 H 1.125815 1.797332 0.000000 19 C 2.936739 2.393407 3.950242 0.000000 20 C 3.466117 3.289649 4.552751 2.278386 0.000000 21 O 3.315611 2.708153 4.349743 1.408536 1.409603 22 O 3.486011 2.702051 4.299338 1.219226 3.404670 23 O 4.321551 4.140190 5.324852 3.402884 1.218778 21 22 23 21 O 0.000000 22 O 2.233242 0.000000 23 O 2.231305 4.432866 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301198 0.712731 -1.092875 2 6 0 -1.349014 1.368686 0.140721 3 6 0 -1.390802 -1.342095 0.127485 4 6 0 0.283854 -0.697332 -1.105444 5 1 0 -0.042201 1.366292 -1.898847 6 1 0 -0.091452 -1.330071 -1.912871 7 6 0 -2.295186 0.728158 -0.659757 8 1 0 -2.898659 1.298362 -1.380598 9 6 0 -2.313062 -0.668082 -0.670685 10 1 0 -2.922115 -1.210916 -1.407481 11 1 0 -1.242164 -2.428753 0.018728 12 1 0 -1.186838 2.455107 0.046381 13 6 0 -0.987094 -0.760363 1.438356 14 1 0 -1.737764 -1.109567 2.202398 15 1 0 0.006052 -1.177486 1.760776 16 6 0 -0.945395 0.761464 1.440849 17 1 0 0.079206 1.116703 1.737132 18 1 0 -1.649196 1.150000 2.228988 19 6 0 1.441918 1.124733 -0.230441 20 6 0 1.403472 -1.153302 -0.241550 21 8 0 2.062848 -0.026998 0.291033 22 8 0 1.932328 2.193495 0.091673 23 8 0 1.853048 -2.238653 0.082974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206769 0.8814432 0.6762399 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6841708286 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005814 0.001973 -0.000028 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503266743754E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000731747 -0.000895269 -0.000576068 2 6 0.000306254 0.000552734 0.000390460 3 6 -0.000591478 0.000541432 0.000111622 4 6 0.001208474 0.000023950 0.000907135 5 1 0.000193574 0.000192175 -0.000049670 6 1 -0.000370387 -0.000379062 -0.000291719 7 6 -0.000308550 -0.000123095 0.000677819 8 1 -0.000013005 -0.000045977 -0.000094216 9 6 0.000206572 -0.000212374 -0.000106718 10 1 0.000226295 0.000086284 0.000049150 11 1 0.000111716 -0.000136782 -0.000073954 12 1 -0.000333305 0.000088940 -0.000222451 13 6 0.000202662 0.000179557 0.000021713 14 1 -0.000099375 -0.000042316 -0.000046838 15 1 0.000081642 -0.000692776 0.000170904 16 6 -0.000003560 -0.000032148 -0.000374776 17 1 0.000095949 -0.000138171 0.000037085 18 1 0.000434094 -0.000001712 0.000035023 19 6 0.001421340 0.000330626 -0.001269648 20 6 0.000254588 -0.001449572 0.001582117 21 8 -0.001153586 -0.000204274 -0.000326985 22 8 -0.001833980 -0.000765282 0.002207643 23 8 -0.000767683 0.003123112 -0.002757629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123112 RMS 0.000800127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004224307 RMS 0.000450062 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 52 54 57 58 59 60 61 62 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08605 -0.00004 0.00275 0.00782 0.01267 Eigenvalues --- 0.01401 0.01614 0.02012 0.02327 0.02577 Eigenvalues --- 0.02621 0.03056 0.03218 0.03658 0.03875 Eigenvalues --- 0.04638 0.04768 0.05219 0.05411 0.06026 Eigenvalues --- 0.06684 0.06974 0.07086 0.07445 0.07670 Eigenvalues --- 0.07985 0.08380 0.10288 0.10524 0.11156 Eigenvalues --- 0.11300 0.11974 0.13291 0.15369 0.15677 Eigenvalues --- 0.16045 0.16383 0.20429 0.22996 0.25203 Eigenvalues --- 0.28364 0.31216 0.32012 0.33364 0.33684 Eigenvalues --- 0.34253 0.34302 0.34353 0.34463 0.34613 Eigenvalues --- 0.35352 0.35795 0.35830 0.36927 0.39128 Eigenvalues --- 0.40454 0.43836 0.52213 0.55154 0.69473 Eigenvalues --- 0.87754 0.99023 1.003951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D36 D30 1 0.52599 0.51958 0.15897 -0.15656 0.15377 R2 D60 D17 D29 D23 1 -0.14144 0.13723 -0.13720 0.13560 -0.13560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15797 0.52599 0.00024 -0.08605 2 R2 -0.01313 -0.14144 0.00016 -0.00004 3 R3 0.00860 -0.00305 -0.00057 0.00275 4 R4 -0.00835 0.03526 -0.00065 0.00782 5 R5 0.04969 -0.09616 0.00018 0.01267 6 R6 0.00662 -0.00459 0.00013 0.01401 7 R7 -0.00253 -0.01208 -0.00021 0.01614 8 R8 -0.14273 0.51958 0.00009 0.02012 9 R9 0.03228 -0.10446 0.00001 0.02327 10 R10 0.00667 -0.00124 -0.00009 0.02577 11 R11 0.02366 -0.00203 -0.00006 0.02621 12 R12 0.00869 -0.00685 -0.00007 0.03056 13 R13 0.00071 0.03167 0.00006 0.03218 14 R14 0.00124 -0.00167 -0.00001 0.03658 15 R15 -0.02472 0.10156 -0.00013 0.03875 16 R16 0.00127 0.00395 -0.00001 0.04638 17 R17 0.00353 -0.00069 0.00010 0.04768 18 R18 0.00972 0.00783 -0.00007 0.05219 19 R19 -0.01270 -0.00312 0.00019 0.05411 20 R20 0.37008 0.02866 0.00004 0.06026 21 R21 0.00386 0.00680 0.00009 0.06684 22 R22 0.00397 0.00002 0.00015 0.06974 23 R23 -0.00860 -0.00130 0.00018 0.07086 24 R24 -0.01099 -0.04437 -0.00014 0.07445 25 R25 -0.01153 0.01995 0.00011 0.07670 26 R26 -0.00340 0.02003 -0.00033 0.07985 27 A1 -0.04506 0.00151 -0.00003 0.08380 28 A2 0.06165 -0.08783 -0.00008 0.10288 29 A3 0.05049 -0.04950 0.00000 0.10524 30 A4 -0.01096 0.04332 -0.00016 0.11156 31 A5 0.01734 0.02111 0.00045 0.11300 32 A6 -0.04380 0.00693 -0.00016 0.11974 33 A7 0.03116 -0.08212 0.00007 0.13291 34 A8 -0.00437 -0.02365 0.00016 0.15369 35 A9 -0.00094 -0.04201 0.00007 0.15677 36 A10 0.02507 0.00683 -0.00008 0.16045 37 A11 -0.07075 0.03896 0.00019 0.16383 38 A12 0.03460 0.01392 -0.00027 0.20429 39 A13 0.00097 -0.06370 -0.00003 0.22996 40 A14 0.06858 -0.03116 -0.00015 0.25203 41 A15 0.01877 -0.04253 -0.00032 0.28364 42 A16 -0.00816 0.03232 -0.00014 0.31216 43 A17 -0.02124 0.03398 0.00008 0.32012 44 A18 -0.00506 -0.01157 0.00101 0.33364 45 A19 0.08384 -0.02260 0.00026 0.33684 46 A20 -0.01819 0.03674 -0.00013 0.34253 47 A21 -0.01355 0.01561 -0.00006 0.34302 48 A22 0.00694 -0.06523 0.00001 0.34353 49 A23 0.01828 -0.05818 -0.00005 0.34463 50 A24 -0.02149 0.01955 -0.00008 0.34613 51 A25 -0.02574 0.01093 0.00008 0.35352 52 A26 0.01868 0.01521 0.00010 0.35795 53 A27 0.01219 -0.02309 -0.00002 0.35830 54 A28 -0.00335 0.02035 -0.00063 0.36927 55 A29 -0.00536 0.01927 -0.00082 0.39128 56 A30 0.01043 -0.03797 -0.00012 0.40454 57 A31 0.01028 -0.00969 -0.00018 0.43836 58 A32 0.02016 -0.00919 -0.00113 0.52213 59 A33 -0.05461 0.01957 0.00111 0.55154 60 A34 -0.01360 -0.00489 0.00008 0.69473 61 A35 0.02140 -0.02425 0.00328 0.87754 62 A36 0.01870 0.02535 0.00410 0.99023 63 A37 -0.04743 0.01667 -0.00039 1.00395 64 A38 0.07474 0.01861 0.000001000.00000 65 A39 0.06236 0.00144 0.000001000.00000 66 A40 0.05340 -0.02007 0.000001000.00000 67 A41 0.05965 -0.00159 0.000001000.00000 68 A42 0.08151 0.02803 0.000001000.00000 69 A43 -0.36272 -0.02972 0.000001000.00000 70 A44 -0.01314 -0.00518 0.000001000.00000 71 A45 0.02467 0.01038 0.000001000.00000 72 A46 -0.01170 -0.00513 0.000001000.00000 73 A47 0.00254 -0.00586 0.000001000.00000 74 A48 0.00534 0.00114 0.000001000.00000 75 A49 -0.00791 0.00479 0.000001000.00000 76 A50 0.00695 -0.02423 0.000001000.00000 77 A51 -0.01002 0.03123 0.000001000.00000 78 D1 0.03485 -0.01057 0.000001000.00000 79 D2 0.00389 0.00172 0.000001000.00000 80 D3 -0.03085 0.00392 0.000001000.00000 81 D4 0.03655 0.00152 0.000001000.00000 82 D5 0.00559 0.01381 0.000001000.00000 83 D6 -0.02915 0.01601 0.000001000.00000 84 D7 0.00939 -0.01409 0.000001000.00000 85 D8 -0.02157 -0.00180 0.000001000.00000 86 D9 -0.05631 0.00040 0.000001000.00000 87 D10 -0.01180 -0.00347 0.000001000.00000 88 D11 0.05697 -0.09091 0.000001000.00000 89 D12 -0.06084 0.06468 0.000001000.00000 90 D13 -0.05152 0.09082 0.000001000.00000 91 D14 0.01725 0.00338 0.000001000.00000 92 D15 -0.10056 0.15897 0.000001000.00000 93 D16 0.03377 -0.04976 0.000001000.00000 94 D17 0.10254 -0.13720 0.000001000.00000 95 D18 -0.01527 0.01839 0.000001000.00000 96 D19 -0.01103 -0.00380 0.000001000.00000 97 D20 -0.02822 0.00265 0.000001000.00000 98 D21 0.01271 0.00771 0.000001000.00000 99 D22 -0.00448 0.01415 0.000001000.00000 100 D23 0.08192 -0.13560 0.000001000.00000 101 D24 0.06473 -0.12915 0.000001000.00000 102 D25 -0.03223 0.04451 0.000001000.00000 103 D26 0.00342 0.06268 0.000001000.00000 104 D27 -0.01444 -0.03150 0.000001000.00000 105 D28 0.02121 -0.01333 0.000001000.00000 106 D29 -0.03685 0.13560 0.000001000.00000 107 D30 -0.00121 0.15377 0.000001000.00000 108 D31 -0.03295 -0.01125 0.000001000.00000 109 D32 0.14908 0.00153 0.000001000.00000 110 D33 -0.21940 -0.04423 0.000001000.00000 111 D34 -0.01529 -0.12358 0.000001000.00000 112 D35 0.16674 -0.11079 0.000001000.00000 113 D36 -0.20174 -0.15656 0.000001000.00000 114 D37 -0.03757 0.03456 0.000001000.00000 115 D38 0.14446 0.04734 0.000001000.00000 116 D39 -0.22402 0.00158 0.000001000.00000 117 D40 -0.00307 0.01354 0.000001000.00000 118 D41 -0.00493 0.00434 0.000001000.00000 119 D42 0.01426 0.00057 0.000001000.00000 120 D43 -0.00229 0.03079 0.000001000.00000 121 D44 -0.00414 0.02159 0.000001000.00000 122 D45 0.01505 0.01782 0.000001000.00000 123 D46 0.01565 -0.00018 0.000001000.00000 124 D47 0.01379 -0.00938 0.000001000.00000 125 D48 0.03298 -0.01316 0.000001000.00000 126 D49 0.07163 -0.03911 0.000001000.00000 127 D50 0.08401 -0.03207 0.000001000.00000 128 D51 -0.00810 0.03140 0.000001000.00000 129 D52 0.00428 0.03844 0.000001000.00000 130 D53 0.09036 -0.12048 0.000001000.00000 131 D54 0.10274 -0.11344 0.000001000.00000 132 D55 -0.09404 0.02044 0.000001000.00000 133 D56 -0.09406 0.00454 0.000001000.00000 134 D57 -0.09431 0.04543 0.000001000.00000 135 D58 -0.10086 0.11224 0.000001000.00000 136 D59 -0.10088 0.09634 0.000001000.00000 137 D60 -0.10113 0.13723 0.000001000.00000 138 D61 -0.00653 -0.04183 0.000001000.00000 139 D62 -0.00656 -0.05773 0.000001000.00000 140 D63 -0.00680 -0.01684 0.000001000.00000 141 D64 0.01329 -0.03907 0.000001000.00000 142 D65 0.01884 -0.05483 0.000001000.00000 143 D66 -0.08099 0.00373 0.000001000.00000 144 D67 -0.07543 -0.01203 0.000001000.00000 145 D68 -0.09586 0.11215 0.000001000.00000 146 D69 -0.09030 0.09638 0.000001000.00000 147 D70 -0.01289 -0.02876 0.000001000.00000 148 D71 -0.02361 -0.04160 0.000001000.00000 149 D72 0.01886 -0.00725 0.000001000.00000 150 D73 0.00814 -0.02009 0.000001000.00000 151 D74 -0.04019 0.04138 0.000001000.00000 152 D75 -0.02546 0.02266 0.000001000.00000 153 D76 0.00201 0.00437 0.000001000.00000 154 D77 0.05140 -0.01572 0.000001000.00000 155 D78 -0.13131 -0.03004 0.000001000.00000 156 D79 0.22510 -0.00943 0.000001000.00000 157 D80 0.05862 0.00082 0.000001000.00000 158 D81 -0.12409 -0.01350 0.000001000.00000 159 D82 0.23231 0.00711 0.000001000.00000 160 D83 0.05197 0.00645 0.000001000.00000 161 D84 -0.13074 -0.00787 0.000001000.00000 162 D85 0.22566 0.01274 0.000001000.00000 163 D86 0.09865 -0.09372 0.000001000.00000 164 D87 -0.00446 -0.03328 0.000001000.00000 165 D88 0.00882 -0.03852 0.000001000.00000 166 D89 0.01813 -0.02379 0.000001000.00000 167 D90 0.00004 -0.01699 0.000001000.00000 168 D91 -0.00551 0.04444 0.000001000.00000 169 D92 -0.00984 0.05686 0.000001000.00000 RFO step: Lambda0=6.809007647D-07 Lambda=-3.13458876D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.04822866 RMS(Int)= 0.00562754 Iteration 2 RMS(Cart)= 0.00568251 RMS(Int)= 0.00043772 Iteration 3 RMS(Cart)= 0.00001302 RMS(Int)= 0.00043759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08602 0.00045 0.00000 0.01721 0.01706 4.10308 R2 2.66494 0.00017 0.00000 -0.00054 -0.00032 2.66462 R3 2.06548 -0.00010 0.00000 -0.00168 -0.00168 2.06380 R4 2.81232 0.00078 0.00000 -0.00166 -0.00148 2.81084 R5 2.63634 -0.00034 0.00000 -0.00124 -0.00120 2.63514 R6 2.08343 -0.00010 0.00000 -0.00072 -0.00072 2.08271 R7 2.81687 -0.00054 0.00000 -0.00296 -0.00270 2.81417 R8 4.11436 -0.00008 0.00000 -0.00458 -0.00437 4.10999 R9 2.63339 0.00041 0.00000 0.00370 0.00370 2.63709 R10 2.08277 0.00001 0.00000 -0.00044 -0.00044 2.08233 R11 2.81549 -0.00025 0.00000 -0.00434 -0.00436 2.81113 R12 2.06418 0.00000 0.00000 0.00041 0.00041 2.06458 R13 2.80786 0.00157 0.00000 0.00915 0.00905 2.81691 R14 2.07777 0.00000 0.00000 -0.00018 -0.00018 2.07759 R15 2.63881 0.00024 0.00000 0.00190 0.00194 2.64075 R16 2.07740 0.00016 0.00000 0.00080 0.00080 2.07819 R17 2.12895 -0.00009 0.00000 -0.00083 -0.00083 2.12812 R18 2.12482 -0.00023 0.00000 -0.00198 -0.00154 2.12328 R19 2.87692 -0.00040 0.00000 -0.00356 -0.00304 2.87388 R20 7.98618 0.00024 0.00000 0.28068 0.27980 8.26598 R21 2.12440 -0.00008 0.00000 -0.00161 -0.00161 2.12279 R22 2.12748 0.00013 0.00000 0.00356 0.00356 2.13104 R23 2.66175 0.00099 0.00000 0.00426 0.00445 2.66620 R24 2.30400 0.00264 0.00000 0.00735 0.00819 2.31219 R25 2.66376 0.00084 0.00000 0.00323 0.00338 2.66714 R26 2.30316 0.00422 0.00000 0.01060 0.01060 2.31376 A1 1.87448 0.00001 0.00000 -0.00465 -0.00673 1.86775 A2 1.57031 -0.00001 0.00000 0.01272 0.01369 1.58400 A3 1.74202 -0.00013 0.00000 -0.03785 -0.03700 1.70502 A4 2.19869 0.00006 0.00000 -0.00054 -0.00061 2.19809 A5 1.86649 -0.00009 0.00000 0.00345 0.00363 1.87012 A6 2.09741 0.00010 0.00000 0.01071 0.01032 2.10773 A7 1.62179 0.00012 0.00000 -0.01420 -0.01444 1.60736 A8 1.70910 -0.00002 0.00000 -0.01577 -0.01515 1.69395 A9 1.73896 -0.00010 0.00000 0.02032 0.01983 1.75879 A10 2.09798 0.00002 0.00000 0.01039 0.01015 2.10812 A11 2.09101 0.00004 0.00000 -0.00437 -0.00425 2.08676 A12 2.02219 -0.00006 0.00000 -0.00189 -0.00173 2.02047 A13 1.61227 0.00024 0.00000 0.02367 0.02309 1.63536 A14 1.70355 -0.00020 0.00000 -0.00084 0.00012 1.70367 A15 1.74588 -0.00005 0.00000 -0.01513 -0.01560 1.73028 A16 2.10552 -0.00003 0.00000 -0.00589 -0.00599 2.09954 A17 2.08797 -0.00019 0.00000 -0.00231 -0.00190 2.08606 A18 2.02110 0.00022 0.00000 0.00477 0.00449 2.02559 A19 1.87603 -0.00011 0.00000 0.00324 0.00174 1.87777 A20 2.20187 -0.00012 0.00000 -0.00271 -0.00288 2.19899 A21 1.86752 0.00031 0.00000 -0.00124 -0.00128 1.86624 A22 1.55357 0.00025 0.00000 -0.00764 -0.00688 1.54669 A23 1.73094 -0.00015 0.00000 0.03684 0.03737 1.76831 A24 2.10704 -0.00022 0.00000 -0.01054 -0.01073 2.09631 A25 2.10634 0.00006 0.00000 0.00209 0.00212 2.10846 A26 2.06264 -0.00001 0.00000 -0.00418 -0.00428 2.05836 A27 2.10178 -0.00005 0.00000 0.00142 0.00143 2.10321 A28 2.06084 -0.00015 0.00000 0.00162 0.00150 2.06234 A29 2.10798 0.00010 0.00000 -0.00012 -0.00005 2.10794 A30 2.10143 0.00005 0.00000 -0.00045 -0.00047 2.10096 A31 1.87038 -0.00011 0.00000 0.00185 0.00213 1.87251 A32 1.92493 0.00009 0.00000 0.00155 0.00145 1.92638 A33 1.98141 0.00010 0.00000 -0.00426 -0.00464 1.97677 A34 1.85363 0.00014 0.00000 -0.00285 -0.00316 1.85047 A35 1.90391 0.00005 0.00000 0.00093 0.00109 1.90500 A36 1.92428 -0.00026 0.00000 0.00280 0.00316 1.92745 A37 1.56423 0.00054 0.00000 -0.04190 -0.04152 1.52271 A38 1.98053 0.00013 0.00000 0.00563 0.00561 1.98613 A39 1.92616 -0.00012 0.00000 -0.00184 -0.00185 1.92432 A40 1.87626 -0.00016 0.00000 -0.01294 -0.01295 1.86331 A41 1.91907 -0.00003 0.00000 0.00276 0.00261 1.92168 A42 1.90605 0.00004 0.00000 -0.00831 -0.00816 1.89789 A43 1.85065 0.00014 0.00000 0.01491 0.01492 1.86557 A44 1.90295 0.00018 0.00000 -0.00079 -0.00114 1.90181 A45 2.35194 0.00011 0.00000 0.00213 0.00282 2.35476 A46 2.02822 -0.00028 0.00000 -0.00139 -0.00173 2.02650 A47 1.90387 -0.00038 0.00000 -0.00230 -0.00241 1.90146 A48 2.35469 0.00000 0.00000 -0.00080 -0.00075 2.35394 A49 2.02461 0.00039 0.00000 0.00309 0.00315 2.02776 A50 1.88310 -0.00001 0.00000 0.00107 0.00133 1.88444 A51 0.67898 -0.00007 0.00000 -0.03617 -0.03611 0.64287 D1 -1.03348 -0.00015 0.00000 -0.08495 -0.08471 -1.11819 D2 3.13706 -0.00019 0.00000 -0.09055 -0.09045 3.04662 D3 1.07657 -0.00009 0.00000 -0.08941 -0.08935 0.98722 D4 1.20028 -0.00009 0.00000 -0.08162 -0.08160 1.11869 D5 -0.91235 -0.00013 0.00000 -0.08721 -0.08733 -0.99969 D6 -2.97285 -0.00004 0.00000 -0.08608 -0.08623 -3.05908 D7 -2.97694 -0.00001 0.00000 -0.07200 -0.07228 -3.04922 D8 1.19361 -0.00005 0.00000 -0.07760 -0.07802 1.11559 D9 -0.86689 0.00005 0.00000 -0.07646 -0.07692 -0.94380 D10 -0.00181 0.00004 0.00000 0.09465 0.09444 0.09263 D11 1.77839 0.00022 0.00000 0.08585 0.08537 1.86376 D12 -1.84721 0.00012 0.00000 0.05242 0.05211 -1.79510 D13 -1.80145 0.00002 0.00000 0.08180 0.08205 -1.71939 D14 -0.02125 0.00020 0.00000 0.07300 0.07298 0.05174 D15 2.63634 0.00010 0.00000 0.03957 0.03973 2.67606 D16 1.85499 -0.00014 0.00000 0.05160 0.05172 1.90671 D17 -2.64800 0.00004 0.00000 0.04280 0.04265 -2.60535 D18 0.00959 -0.00005 0.00000 0.00937 0.00939 0.01898 D19 1.91886 0.00011 0.00000 -0.02260 -0.02404 1.89483 D20 -1.23640 0.00019 0.00000 -0.02673 -0.02818 -1.26459 D21 -0.03085 0.00017 0.00000 -0.00358 -0.00341 -0.03426 D22 3.09707 0.00025 0.00000 -0.00771 -0.00756 3.08951 D23 -2.69340 0.00004 0.00000 -0.02787 -0.02813 -2.72153 D24 0.43452 0.00012 0.00000 -0.03200 -0.03228 0.40224 D25 -1.77738 -0.00004 0.00000 0.00886 0.00848 -1.76889 D26 1.19620 -0.00008 0.00000 0.00449 0.00378 1.19998 D27 -0.01599 0.00000 0.00000 -0.01642 -0.01647 -0.03246 D28 2.95759 -0.00003 0.00000 -0.02078 -0.02117 2.93642 D29 2.71075 -0.00001 0.00000 -0.00555 -0.00525 2.70550 D30 -0.59885 -0.00004 0.00000 -0.00991 -0.00996 -0.60881 D31 -1.17342 0.00009 0.00000 0.01223 0.01286 -1.16056 D32 0.98942 0.00005 0.00000 0.01861 0.01904 1.00845 D33 3.00022 0.00006 0.00000 0.02814 0.02856 3.02878 D34 0.55487 0.00018 0.00000 0.00663 0.00663 0.56150 D35 2.71770 0.00014 0.00000 0.01302 0.01281 2.73051 D36 -1.55468 0.00015 0.00000 0.02254 0.02233 -1.53235 D37 -2.98421 0.00019 0.00000 0.01992 0.02009 -2.96412 D38 -0.82138 0.00015 0.00000 0.02630 0.02627 -0.79511 D39 1.18943 0.00016 0.00000 0.03583 0.03578 1.22521 D40 1.03948 -0.00009 0.00000 -0.08552 -0.08583 0.95365 D41 -1.19151 -0.00003 0.00000 -0.08039 -0.08049 -1.27200 D42 2.98007 0.00016 0.00000 -0.07116 -0.07130 2.90877 D43 -3.12592 -0.00011 0.00000 -0.08732 -0.08756 3.06970 D44 0.92627 -0.00005 0.00000 -0.08220 -0.08222 0.84406 D45 -1.18533 0.00014 0.00000 -0.07296 -0.07303 -1.25836 D46 -1.06635 0.00006 0.00000 -0.08628 -0.08661 -1.15296 D47 2.98584 0.00012 0.00000 -0.08115 -0.08127 2.90457 D48 0.87424 0.00030 0.00000 -0.07192 -0.07208 0.80216 D49 -1.19805 -0.00002 0.00000 0.00748 0.00839 -1.18966 D50 1.77207 -0.00001 0.00000 0.01434 0.01498 1.78705 D51 -2.94836 0.00007 0.00000 -0.00508 -0.00482 -2.95319 D52 0.02176 0.00008 0.00000 0.00178 0.00177 0.02353 D53 0.59885 0.00002 0.00000 0.00351 0.00359 0.60244 D54 -2.71421 0.00004 0.00000 0.01037 0.01018 -2.70403 D55 -3.05044 0.00025 0.00000 0.01081 0.00999 -3.04045 D56 -1.04000 0.00039 0.00000 0.00926 0.00817 -1.03183 D57 1.12940 0.00020 0.00000 0.01099 0.01002 1.13942 D58 1.51233 0.00005 0.00000 -0.00741 -0.00735 1.50497 D59 -2.76042 0.00020 0.00000 -0.00896 -0.00917 -2.76959 D60 -0.59102 0.00000 0.00000 -0.00723 -0.00732 -0.59834 D61 -1.24260 0.00005 0.00000 0.00310 0.00300 -1.23960 D62 0.76783 0.00020 0.00000 0.00154 0.00119 0.76902 D63 2.93723 0.00001 0.00000 0.00328 0.00304 2.94027 D64 0.01463 -0.00009 0.00000 -0.01224 -0.01242 0.00221 D65 -3.12060 -0.00010 0.00000 -0.01082 -0.01117 -3.13177 D66 -1.93271 0.00000 0.00000 -0.02987 -0.02895 -1.96167 D67 1.21525 -0.00001 0.00000 -0.02844 -0.02770 1.18754 D68 2.70390 -0.00015 0.00000 -0.04106 -0.04093 2.66298 D69 -0.43132 -0.00017 0.00000 -0.03964 -0.03968 -0.47100 D70 0.00868 -0.00009 0.00000 0.00680 0.00694 0.01562 D71 -2.96212 -0.00010 0.00000 -0.00006 0.00034 -2.96178 D72 2.98271 -0.00010 0.00000 0.00252 0.00232 2.98504 D73 0.01192 -0.00012 0.00000 -0.00434 -0.00428 0.00763 D74 1.66662 0.00035 0.00000 -0.01675 -0.01752 1.64910 D75 -2.59560 0.00034 0.00000 -0.01537 -0.01603 -2.61163 D76 -0.53529 0.00034 0.00000 -0.01442 -0.01489 -0.55019 D77 0.02461 -0.00004 0.00000 0.00304 0.00308 0.02768 D78 -2.14208 0.00004 0.00000 -0.00081 -0.00066 -2.14275 D79 2.11730 -0.00013 0.00000 -0.01555 -0.01540 2.10190 D80 -2.05970 0.00000 0.00000 0.00279 0.00261 -2.05710 D81 2.05679 0.00009 0.00000 -0.00106 -0.00113 2.05566 D82 0.03299 -0.00008 0.00000 -0.01581 -0.01587 0.01712 D83 2.19436 -0.00005 0.00000 0.00410 0.00400 2.19836 D84 0.02767 0.00004 0.00000 0.00025 0.00026 0.02793 D85 -1.99614 -0.00013 0.00000 -0.01449 -0.01448 -2.01061 D86 -1.39319 0.00000 0.00000 -0.03261 -0.03303 -1.42622 D87 0.03995 -0.00022 0.00000 -0.00410 -0.00441 0.03554 D88 -3.09082 -0.00029 0.00000 -0.00086 -0.00118 -3.09200 D89 2.05252 -0.00020 0.00000 0.00883 0.00811 2.06063 D90 -1.10348 -0.00011 0.00000 0.00448 0.00375 -1.09974 D91 -0.03398 0.00020 0.00000 0.00999 0.01029 -0.02369 D92 3.10260 0.00021 0.00000 0.00886 0.00929 3.11189 Item Value Threshold Converged? Maximum Force 0.004224 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.239737 0.001800 NO RMS Displacement 0.050414 0.001200 NO Predicted change in Energy=-1.800185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260881 -0.693767 0.676051 2 6 0 0.585553 0.146519 2.490389 3 6 0 1.284688 1.782225 0.446716 4 6 0 0.020701 0.211040 -0.368120 5 1 0 0.250862 -1.641098 0.858798 6 1 0 0.757433 0.066427 -1.161805 7 6 0 1.883701 0.050321 1.990320 8 1 0 2.549198 -0.766285 2.304929 9 6 0 2.240426 0.887463 0.929786 10 1 0 3.188327 0.733082 0.394004 11 1 0 1.460860 2.329964 -0.493061 12 1 0 0.191808 -0.611285 3.187072 13 6 0 0.315073 2.399581 1.390974 14 1 0 0.805499 3.317234 1.821810 15 1 0 -0.592290 2.763803 0.837359 16 6 0 -0.091906 1.472232 2.525522 17 1 0 -1.207263 1.338900 2.534018 18 1 0 0.187869 1.954510 3.505746 19 6 0 -1.695898 -0.523837 1.028618 20 6 0 -1.237630 0.961244 -0.643479 21 8 0 -2.245288 0.502979 0.232105 22 8 0 -2.463795 -1.068180 1.810358 23 8 0 -1.565055 1.839173 -1.431618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171256 0.000000 3 C 2.927783 2.709414 0.000000 4 C 1.410056 2.914497 2.174912 0.000000 5 H 1.092114 2.443293 3.599687 2.233544 0.000000 6 H 2.234406 3.657113 2.410249 1.092530 2.693527 7 C 2.623014 1.394457 2.396043 3.009791 2.609100 8 H 3.248853 2.173364 3.398065 3.807053 2.852883 9 C 2.970052 2.392297 1.395490 2.658813 3.218233 10 H 3.743325 3.393128 2.174240 3.299577 3.805452 11 H 3.670717 3.799285 1.101923 2.565055 4.365885 12 H 2.552834 1.102121 3.799057 3.653066 2.546539 13 C 3.226708 2.521539 1.487584 2.823257 4.076080 14 H 4.305585 3.247892 2.115835 3.880739 5.081345 15 H 3.477160 3.312098 2.153867 2.888864 4.484921 16 C 2.853182 1.489194 2.512477 3.158552 3.547997 17 H 2.911944 2.153570 3.280729 3.346994 3.716568 18 H 3.901528 2.111382 3.254283 4.251408 4.465277 19 C 1.487432 2.791267 3.813190 2.331873 2.250997 20 C 2.331150 3.716033 2.867861 1.490646 3.353302 21 O 2.359484 3.638760 3.760752 2.362246 3.349714 22 O 2.505927 3.352082 4.902596 3.543288 2.933098 23 O 3.543857 4.782502 3.413563 2.509276 4.544871 6 7 8 9 10 6 H 0.000000 7 C 3.347332 0.000000 8 H 3.990248 1.099414 0.000000 9 C 2.692234 1.397423 2.172842 0.000000 10 H 2.962130 2.171736 2.511618 1.099733 0.000000 11 H 2.462850 3.397462 4.312770 2.170950 2.514171 12 H 4.437562 2.175417 2.521803 3.396825 4.311343 13 C 3.486542 2.887704 3.981123 2.491220 3.467961 14 H 4.412711 3.444362 4.466432 2.959477 3.793987 15 H 3.618597 3.850043 4.948154 3.399040 4.314331 16 C 4.036588 2.492246 3.469156 2.885844 3.981160 17 H 4.374737 3.392654 4.312225 3.829349 4.926244 18 H 5.067079 2.966192 3.797441 3.462246 4.491945 19 C 3.341436 3.750740 4.439436 4.182843 5.083132 20 C 2.247140 4.184422 5.100739 3.818047 4.551651 21 O 3.339146 4.510518 5.375382 4.555899 5.440894 22 O 4.527405 4.492677 5.046369 5.170071 6.098941 23 O 2.934174 5.177216 6.138182 4.578610 5.210659 11 12 13 14 15 11 H 0.000000 12 H 4.879018 0.000000 13 C 2.206187 3.508060 0.000000 14 H 2.600544 4.204024 1.126154 0.000000 15 H 2.484684 4.186548 1.123590 1.797009 0.000000 16 C 3.501233 2.204356 1.520792 2.169004 2.183675 17 H 4.155032 2.487389 2.179243 2.910713 2.299390 18 H 4.213304 2.585512 2.164839 2.252581 2.895495 19 C 4.519381 2.868799 3.566747 4.651877 3.473198 20 C 3.029500 4.380556 2.935763 3.975263 2.420447 21 O 4.195149 3.989092 3.390506 4.444603 2.865320 22 O 5.679440 3.025941 4.463559 5.469942 4.374169 23 O 3.205921 5.515761 3.437436 4.288238 2.636185 16 17 18 19 20 16 C 0.000000 17 H 1.123330 0.000000 18 H 1.127699 1.808209 0.000000 19 C 2.966109 2.444337 3.978309 0.000000 20 C 3.408279 3.200006 4.498299 2.282845 0.000000 21 O 3.291849 2.659899 4.329424 1.410891 1.411392 22 O 3.548381 2.810087 4.363749 1.223558 3.412237 23 O 4.238369 4.013049 5.240573 3.413751 1.224389 21 22 23 21 O 0.000000 22 O 2.237671 0.000000 23 O 2.239666 4.446442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315527 0.731251 -1.082507 2 6 0 -1.277502 1.377680 0.243669 3 6 0 -1.462448 -1.316254 0.021325 4 6 0 0.277330 -0.677864 -1.117039 5 1 0 -0.044797 1.401660 -1.865726 6 1 0 -0.075827 -1.290372 -1.949948 7 6 0 -2.259369 0.856737 -0.598392 8 1 0 -2.832312 1.513193 -1.268850 9 6 0 -2.347661 -0.532578 -0.720052 10 1 0 -2.986430 -0.983622 -1.493321 11 1 0 -1.377580 -2.397014 -0.176135 12 1 0 -1.036120 2.452970 0.231150 13 6 0 -1.038934 -0.863823 1.373673 14 1 0 -1.812556 -1.228783 2.106158 15 1 0 -0.074731 -1.359960 1.667980 16 6 0 -0.915542 0.647480 1.490060 17 1 0 0.122564 0.926130 1.816494 18 1 0 -1.619541 1.007635 2.294037 19 6 0 1.462940 1.117876 -0.218552 20 6 0 1.388451 -1.163536 -0.250113 21 8 0 2.068848 -0.050761 0.289167 22 8 0 1.975044 2.178093 0.114289 23 8 0 1.816181 -2.265287 0.069761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186654 0.8786296 0.6733873 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2731030416 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.022415 0.000920 0.011726 Ang= -2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500625990913E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.000989276 0.001651799 -0.000191420 2 6 0.000822721 -0.000768927 0.000003623 3 6 0.001966911 -0.001211686 -0.000276080 4 6 -0.000951866 0.000040074 -0.000503637 5 1 -0.000234880 -0.000231437 0.000116232 6 1 0.000363214 0.000060883 0.000163129 7 6 -0.000292599 0.000033530 -0.000849520 8 1 0.000005945 -0.000039781 -0.000168317 9 6 -0.000706212 0.000638394 -0.000455672 10 1 -0.000246539 0.000026466 0.000105991 11 1 -0.000210521 0.000026249 -0.000159533 12 1 0.000417701 -0.000158035 0.000315944 13 6 -0.000239424 0.000749621 -0.000183476 14 1 0.000165632 0.000228995 0.000219925 15 1 -0.000463328 -0.000425482 0.000053030 16 6 0.000047382 0.000453419 0.001580205 17 1 -0.000178382 0.000087382 0.000143748 18 1 -0.001303454 -0.000226472 -0.000231779 19 6 -0.004184921 -0.001776831 0.002132726 20 6 -0.001646146 0.003681118 -0.003051058 21 8 0.001190448 -0.000085542 -0.000911237 22 8 0.004555395 0.003698763 -0.003900464 23 8 0.002112202 -0.006452500 0.006047642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452500 RMS 0.001725234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009084370 RMS 0.000931124 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 52 53 54 58 59 62 64 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08643 0.00069 0.00417 0.00603 0.01191 Eigenvalues --- 0.01236 0.01503 0.02020 0.02252 0.02546 Eigenvalues --- 0.02633 0.02932 0.03224 0.03654 0.03891 Eigenvalues --- 0.04636 0.04718 0.05118 0.05429 0.05993 Eigenvalues --- 0.06694 0.06958 0.07030 0.07479 0.07646 Eigenvalues --- 0.07937 0.08312 0.10152 0.10530 0.11032 Eigenvalues --- 0.11334 0.12002 0.13154 0.15205 0.15646 Eigenvalues --- 0.15680 0.16122 0.20431 0.23020 0.25196 Eigenvalues --- 0.28407 0.31185 0.32087 0.33405 0.33673 Eigenvalues --- 0.34253 0.34301 0.34351 0.34460 0.34619 Eigenvalues --- 0.35338 0.35790 0.35830 0.36897 0.39175 Eigenvalues --- 0.40516 0.44354 0.52202 0.55145 0.69454 Eigenvalues --- 0.87989 0.98056 1.008621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R1 R8 D15 D30 D36 1 0.52202 0.52123 0.15810 0.14904 -0.14466 D17 D60 R2 D23 D24 1 -0.14452 0.14206 -0.14121 -0.14037 -0.13919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16030 0.52202 0.00048 -0.08643 2 R2 -0.01130 -0.14121 -0.00054 0.00069 3 R3 0.00879 -0.00295 0.00096 0.00417 4 R4 -0.00890 0.03594 -0.00018 0.00603 5 R5 0.04953 -0.09416 0.00016 0.01191 6 R6 0.00669 -0.00497 -0.00004 0.01236 7 R7 -0.00154 -0.01361 0.00040 0.01503 8 R8 -0.14483 0.52123 0.00010 0.02020 9 R9 0.03342 -0.10500 0.00006 0.02252 10 R10 0.00672 -0.00116 -0.00003 0.02546 11 R11 0.02322 -0.00209 -0.00006 0.02633 12 R12 0.00873 -0.00685 -0.00003 0.02932 13 R13 0.00092 0.03206 -0.00011 0.03224 14 R14 0.00120 -0.00187 -0.00023 0.03654 15 R15 -0.02400 0.09928 -0.00018 0.03891 16 R16 0.00115 0.00411 -0.00003 0.04636 17 R17 0.00350 -0.00097 0.00009 0.04718 18 R18 0.00930 0.00707 0.00026 0.05118 19 R19 -0.01360 -0.00371 -0.00022 0.05429 20 R20 0.34470 0.03005 -0.00007 0.05993 21 R21 0.00391 0.00628 -0.00007 0.06694 22 R22 0.00362 -0.00045 -0.00023 0.06958 23 R23 -0.00937 -0.00075 -0.00025 0.07030 24 R24 -0.01127 -0.04363 0.00017 0.07479 25 R25 -0.01128 0.02051 0.00001 0.07646 26 R26 -0.00415 0.02182 0.00042 0.07937 27 A1 -0.04328 0.00224 -0.00010 0.08312 28 A2 0.06099 -0.08654 -0.00004 0.10152 29 A3 0.05265 -0.05135 0.00002 0.10530 30 A4 -0.01220 0.04303 0.00039 0.11032 31 A5 0.01868 0.01886 -0.00041 0.11334 32 A6 -0.04352 0.00544 -0.00026 0.12002 33 A7 0.03229 -0.07935 0.00018 0.13154 34 A8 -0.00231 -0.02559 -0.00025 0.15205 35 A9 -0.00184 -0.04128 -0.00001 0.15646 36 A10 0.02513 0.00556 -0.00002 0.15680 37 A11 -0.07018 0.03798 0.00012 0.16122 38 A12 0.03363 0.01375 0.00040 0.20431 39 A13 -0.00085 -0.06442 -0.00006 0.23020 40 A14 0.06796 -0.03126 0.00013 0.25196 41 A15 0.02200 -0.04387 0.00084 0.28407 42 A16 -0.00845 0.03450 -0.00059 0.31185 43 A17 -0.02169 0.03447 -0.00025 0.32087 44 A18 -0.00538 -0.01230 -0.00079 0.33405 45 A19 0.08307 -0.02290 0.00024 0.33673 46 A20 -0.01920 0.03791 0.00012 0.34253 47 A21 -0.01563 0.01761 0.00019 0.34301 48 A22 0.00740 -0.06712 -0.00018 0.34351 49 A23 0.01762 -0.06187 0.00008 0.34460 50 A24 -0.02142 0.02409 0.00008 0.34619 51 A25 -0.02513 0.00993 -0.00002 0.35338 52 A26 0.01757 0.01687 0.00020 0.35790 53 A27 0.01295 -0.02361 0.00011 0.35830 54 A28 -0.00327 0.01941 0.00182 0.36897 55 A29 -0.00544 0.01951 0.00108 0.39175 56 A30 0.01041 -0.03709 -0.00094 0.40516 57 A31 0.00979 -0.01010 -0.00019 0.44354 58 A32 0.01984 -0.01110 0.00189 0.52202 59 A33 -0.05461 0.02217 -0.00184 0.55145 60 A34 -0.01327 -0.00593 -0.00062 0.69454 61 A35 0.02211 -0.02639 -0.00633 0.87989 62 A36 0.01860 0.02785 0.00566 0.98056 63 A37 -0.04363 0.01624 -0.00754 1.00862 64 A38 0.07459 0.01676 0.000001000.00000 65 A39 0.06364 0.00206 0.000001000.00000 66 A40 0.05653 -0.02463 0.000001000.00000 67 A41 0.05912 0.00081 0.000001000.00000 68 A42 0.08422 0.02838 0.000001000.00000 69 A43 -0.36908 -0.02644 0.000001000.00000 70 A44 -0.01337 -0.00384 0.000001000.00000 71 A45 0.02346 0.00996 0.000001000.00000 72 A46 -0.01032 -0.00611 0.000001000.00000 73 A47 0.00382 -0.00730 0.000001000.00000 74 A48 0.00473 0.00212 0.000001000.00000 75 A49 -0.00858 0.00525 0.000001000.00000 76 A50 0.00680 -0.02463 0.000001000.00000 77 A51 -0.00834 0.02466 0.000001000.00000 78 D1 0.04344 -0.01414 0.000001000.00000 79 D2 0.01282 -0.00348 0.000001000.00000 80 D3 -0.02127 -0.00070 0.000001000.00000 81 D4 0.04354 -0.00181 0.000001000.00000 82 D5 0.01291 0.00885 0.000001000.00000 83 D6 -0.02118 0.01163 0.000001000.00000 84 D7 0.01466 -0.01564 0.000001000.00000 85 D8 -0.01597 -0.00498 0.000001000.00000 86 D9 -0.05006 -0.00220 0.000001000.00000 87 D10 -0.01617 -0.00604 0.000001000.00000 88 D11 0.05149 -0.09541 0.000001000.00000 89 D12 -0.06458 0.06606 0.000001000.00000 90 D13 -0.05570 0.08600 0.000001000.00000 91 D14 0.01196 -0.00337 0.000001000.00000 92 D15 -0.10411 0.15810 0.000001000.00000 93 D16 0.03293 -0.05515 0.000001000.00000 94 D17 0.10060 -0.14452 0.000001000.00000 95 D18 -0.01548 0.01694 0.000001000.00000 96 D19 -0.00919 -0.00795 0.000001000.00000 97 D20 -0.02598 -0.00677 0.000001000.00000 98 D21 0.01262 0.00425 0.000001000.00000 99 D22 -0.00417 0.00543 0.000001000.00000 100 D23 0.08654 -0.14037 0.000001000.00000 101 D24 0.06974 -0.13919 0.000001000.00000 102 D25 -0.03301 0.04221 0.000001000.00000 103 D26 0.00349 0.06067 0.000001000.00000 104 D27 -0.01258 -0.03544 0.000001000.00000 105 D28 0.02392 -0.01698 0.000001000.00000 106 D29 -0.03771 0.13059 0.000001000.00000 107 D30 -0.00121 0.14904 0.000001000.00000 108 D31 -0.03245 -0.00782 0.000001000.00000 109 D32 0.15150 0.00738 0.000001000.00000 110 D33 -0.22102 -0.03650 0.000001000.00000 111 D34 -0.01494 -0.11598 0.000001000.00000 112 D35 0.16902 -0.10078 0.000001000.00000 113 D36 -0.20350 -0.14466 0.000001000.00000 114 D37 -0.03922 0.03977 0.000001000.00000 115 D38 0.14474 0.05497 0.000001000.00000 116 D39 -0.22778 0.01108 0.000001000.00000 117 D40 0.00124 0.01006 0.000001000.00000 118 D41 0.00128 -0.00006 0.000001000.00000 119 D42 0.02001 -0.00454 0.000001000.00000 120 D43 0.00310 0.02779 0.000001000.00000 121 D44 0.00313 0.01767 0.000001000.00000 122 D45 0.02187 0.01319 0.000001000.00000 123 D46 0.01995 -0.00333 0.000001000.00000 124 D47 0.01999 -0.01345 0.000001000.00000 125 D48 0.03873 -0.01794 0.000001000.00000 126 D49 0.06964 -0.03934 0.000001000.00000 127 D50 0.08228 -0.03046 0.000001000.00000 128 D51 -0.00797 0.03025 0.000001000.00000 129 D52 0.00467 0.03913 0.000001000.00000 130 D53 0.09057 -0.12211 0.000001000.00000 131 D54 0.10322 -0.11323 0.000001000.00000 132 D55 -0.09361 0.02247 0.000001000.00000 133 D56 -0.09364 0.00409 0.000001000.00000 134 D57 -0.09437 0.04871 0.000001000.00000 135 D58 -0.10023 0.11582 0.000001000.00000 136 D59 -0.10026 0.09744 0.000001000.00000 137 D60 -0.10100 0.14206 0.000001000.00000 138 D61 -0.00524 -0.04053 0.000001000.00000 139 D62 -0.00526 -0.05891 0.000001000.00000 140 D63 -0.00600 -0.01429 0.000001000.00000 141 D64 0.01370 -0.03321 0.000001000.00000 142 D65 0.01958 -0.04621 0.000001000.00000 143 D66 -0.07960 0.01146 0.000001000.00000 144 D67 -0.07372 -0.00153 0.000001000.00000 145 D68 -0.09353 0.12191 0.000001000.00000 146 D69 -0.08765 0.10891 0.000001000.00000 147 D70 -0.01273 -0.02830 0.000001000.00000 148 D71 -0.02378 -0.04267 0.000001000.00000 149 D72 0.01972 -0.00646 0.000001000.00000 150 D73 0.00867 -0.02083 0.000001000.00000 151 D74 -0.03609 0.04315 0.000001000.00000 152 D75 -0.02198 0.02245 0.000001000.00000 153 D76 0.00644 0.00227 0.000001000.00000 154 D77 0.05156 -0.02382 0.000001000.00000 155 D78 -0.13454 -0.03965 0.000001000.00000 156 D79 0.22801 -0.02473 0.000001000.00000 157 D80 0.05897 -0.00709 0.000001000.00000 158 D81 -0.12713 -0.02292 0.000001000.00000 159 D82 0.23542 -0.00800 0.000001000.00000 160 D83 0.05146 -0.00033 0.000001000.00000 161 D84 -0.13464 -0.01616 0.000001000.00000 162 D85 0.22791 -0.00125 0.000001000.00000 163 D86 0.09900 -0.09749 0.000001000.00000 164 D87 -0.00420 -0.02622 0.000001000.00000 165 D88 0.00864 -0.02734 0.000001000.00000 166 D89 0.01861 -0.01347 0.000001000.00000 167 D90 0.00093 -0.01220 0.000001000.00000 168 D91 -0.00585 0.03616 0.000001000.00000 169 D92 -0.01044 0.04642 0.000001000.00000 RFO step: Lambda0=2.666783344D-06 Lambda=-6.14257398D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.03745109 RMS(Int)= 0.00629937 Iteration 2 RMS(Cart)= 0.00582425 RMS(Int)= 0.00024089 Iteration 3 RMS(Cart)= 0.00001327 RMS(Int)= 0.00024064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10308 0.00005 0.00000 -0.00194 -0.00191 4.10117 R2 2.66462 -0.00097 0.00000 0.00041 0.00049 2.66511 R3 2.06380 0.00011 0.00000 0.00089 0.00089 2.06469 R4 2.81084 -0.00035 0.00000 0.00227 0.00233 2.81317 R5 2.63514 0.00010 0.00000 0.00003 0.00006 2.63520 R6 2.08271 0.00016 0.00000 0.00022 0.00022 2.08293 R7 2.81417 0.00119 0.00000 0.00046 0.00069 2.81486 R8 4.10999 0.00037 0.00000 -0.00588 -0.00566 4.10433 R9 2.63709 -0.00126 0.00000 -0.00167 -0.00172 2.63537 R10 2.08233 0.00012 0.00000 0.00057 0.00057 2.08290 R11 2.81113 0.00108 0.00000 0.00303 0.00302 2.81414 R12 2.06458 0.00012 0.00000 0.00016 0.00016 2.06474 R13 2.81691 -0.00203 0.00000 -0.00279 -0.00280 2.81411 R14 2.07759 -0.00002 0.00000 0.00021 0.00021 2.07780 R15 2.64075 -0.00006 0.00000 -0.00121 -0.00123 2.63951 R16 2.07819 -0.00027 0.00000 -0.00029 -0.00029 2.07790 R17 2.12812 0.00034 0.00000 -0.00015 -0.00015 2.12797 R18 2.12328 0.00030 0.00000 0.00061 0.00074 2.12402 R19 2.87388 0.00131 0.00000 0.00122 0.00156 2.87544 R20 8.26598 -0.00147 0.00000 -0.28720 -0.28784 7.97814 R21 2.12279 0.00017 0.00000 0.00115 0.00115 2.12394 R22 2.13104 -0.00062 0.00000 -0.00394 -0.00394 2.12710 R23 2.66620 -0.00147 0.00000 -0.00255 -0.00243 2.66377 R24 2.31219 -0.00563 0.00000 -0.00426 -0.00375 2.30844 R25 2.66714 -0.00181 0.00000 -0.00229 -0.00213 2.66502 R26 2.31376 -0.00908 0.00000 -0.00484 -0.00484 2.30892 A1 1.86775 -0.00004 0.00000 0.00782 0.00666 1.87441 A2 1.58400 -0.00011 0.00000 -0.01516 -0.01472 1.56928 A3 1.70502 0.00035 0.00000 0.02619 0.02682 1.73184 A4 2.19809 -0.00011 0.00000 0.00025 0.00030 2.19839 A5 1.87012 0.00016 0.00000 -0.00300 -0.00295 1.86717 A6 2.10773 -0.00013 0.00000 -0.00488 -0.00510 2.10263 A7 1.60736 -0.00048 0.00000 0.00704 0.00677 1.61412 A8 1.69395 0.00003 0.00000 0.00933 0.00958 1.70353 A9 1.75879 0.00032 0.00000 -0.01316 -0.01315 1.74565 A10 2.10812 0.00004 0.00000 -0.00546 -0.00555 2.10258 A11 2.08676 0.00014 0.00000 0.00353 0.00351 2.09027 A12 2.02047 -0.00012 0.00000 0.00049 0.00061 2.02107 A13 1.63536 -0.00052 0.00000 -0.01163 -0.01209 1.62327 A14 1.70367 0.00025 0.00000 -0.00130 -0.00083 1.70284 A15 1.73028 0.00015 0.00000 0.00797 0.00797 1.73826 A16 2.09954 0.00003 0.00000 0.00266 0.00266 2.10219 A17 2.08606 0.00033 0.00000 0.00226 0.00242 2.08849 A18 2.02559 -0.00030 0.00000 -0.00274 -0.00291 2.02267 A19 1.87777 0.00036 0.00000 -0.00195 -0.00272 1.87506 A20 2.19899 0.00019 0.00000 -0.00070 -0.00072 2.19827 A21 1.86624 -0.00074 0.00000 0.00083 0.00080 1.86704 A22 1.54669 -0.00046 0.00000 0.01330 0.01355 1.56023 A23 1.76831 0.00038 0.00000 -0.01999 -0.01954 1.74877 A24 2.09631 0.00048 0.00000 0.00313 0.00317 2.09949 A25 2.10846 -0.00001 0.00000 -0.00112 -0.00111 2.10735 A26 2.05836 0.00021 0.00000 0.00311 0.00306 2.06142 A27 2.10321 -0.00020 0.00000 -0.00165 -0.00164 2.10156 A28 2.06234 0.00022 0.00000 -0.00131 -0.00143 2.06091 A29 2.10794 -0.00012 0.00000 0.00022 0.00029 2.10823 A30 2.10096 -0.00010 0.00000 0.00104 0.00107 2.10203 A31 1.87251 0.00034 0.00000 0.00107 0.00116 1.87367 A32 1.92638 -0.00028 0.00000 -0.00249 -0.00248 1.92390 A33 1.97677 -0.00014 0.00000 0.00494 0.00468 1.98145 A34 1.85047 -0.00013 0.00000 0.00410 0.00385 1.85432 A35 1.90500 -0.00016 0.00000 -0.00012 0.00005 1.90504 A36 1.92745 0.00037 0.00000 -0.00722 -0.00700 1.92045 A37 1.52271 -0.00052 0.00000 0.04671 0.04703 1.56975 A38 1.98613 -0.00057 0.00000 -0.00493 -0.00504 1.98109 A39 1.92432 0.00010 0.00000 -0.00238 -0.00233 1.92199 A40 1.86331 0.00047 0.00000 0.01000 0.00995 1.87326 A41 1.92168 0.00031 0.00000 -0.00215 -0.00224 1.91944 A42 1.89789 0.00016 0.00000 0.01166 0.01177 1.90966 A43 1.86557 -0.00047 0.00000 -0.01212 -0.01210 1.85346 A44 1.90181 -0.00022 0.00000 0.00242 0.00217 1.90398 A45 2.35476 -0.00001 0.00000 -0.00228 -0.00216 2.35260 A46 2.02650 0.00022 0.00000 0.00003 0.00010 2.02659 A47 1.90146 0.00117 0.00000 0.00196 0.00186 1.90333 A48 2.35394 -0.00016 0.00000 -0.00002 0.00002 2.35397 A49 2.02776 -0.00101 0.00000 -0.00191 -0.00186 2.02589 A50 1.88444 -0.00037 0.00000 -0.00134 -0.00128 1.88315 A51 0.64287 0.00035 0.00000 0.03834 0.03829 0.68116 D1 -1.11819 0.00036 0.00000 0.06057 0.06064 -1.05755 D2 3.04662 0.00040 0.00000 0.06383 0.06390 3.11052 D3 0.98722 0.00043 0.00000 0.06387 0.06382 1.05104 D4 1.11869 0.00019 0.00000 0.05679 0.05677 1.17546 D5 -0.99969 0.00022 0.00000 0.06004 0.06003 -0.93966 D6 -3.05908 0.00026 0.00000 0.06008 0.05995 -2.99913 D7 -3.04922 0.00007 0.00000 0.05187 0.05158 -2.99764 D8 1.11559 0.00011 0.00000 0.05513 0.05483 1.17042 D9 -0.94380 0.00015 0.00000 0.05517 0.05475 -0.88906 D10 0.09263 -0.00008 0.00000 -0.06863 -0.06871 0.02393 D11 1.86376 -0.00030 0.00000 -0.05294 -0.05331 1.81045 D12 -1.79510 -0.00034 0.00000 -0.04554 -0.04585 -1.84094 D13 -1.71939 0.00016 0.00000 -0.05501 -0.05474 -1.77413 D14 0.05174 -0.00006 0.00000 -0.03932 -0.03934 0.01239 D15 2.67606 -0.00010 0.00000 -0.03192 -0.03188 2.64418 D16 1.90671 0.00036 0.00000 -0.03746 -0.03717 1.86953 D17 -2.60535 0.00013 0.00000 -0.02178 -0.02178 -2.62713 D18 0.01898 0.00009 0.00000 -0.01438 -0.01432 0.00466 D19 1.89483 0.00005 0.00000 0.04002 0.03923 1.93406 D20 -1.26459 0.00003 0.00000 0.05244 0.05163 -1.21296 D21 -0.03426 -0.00008 0.00000 0.02241 0.02249 -0.01177 D22 3.08951 -0.00009 0.00000 0.03483 0.03488 3.12439 D23 -2.72153 0.00010 0.00000 0.03719 0.03713 -2.68439 D24 0.40224 0.00009 0.00000 0.04961 0.04953 0.45177 D25 -1.76889 0.00021 0.00000 -0.00199 -0.00207 -1.77096 D26 1.19998 0.00019 0.00000 0.00008 -0.00017 1.19981 D27 -0.03246 -0.00005 0.00000 0.01250 0.01246 -0.01999 D28 2.93642 -0.00006 0.00000 0.01456 0.01436 2.95078 D29 2.70550 0.00010 0.00000 0.00852 0.00859 2.71409 D30 -0.60881 0.00008 0.00000 0.01058 0.01049 -0.59832 D31 -1.16056 -0.00004 0.00000 0.00497 0.00534 -1.15521 D32 1.00845 0.00002 0.00000 -0.00343 -0.00315 1.00530 D33 3.02878 -0.00022 0.00000 -0.01344 -0.01316 3.01562 D34 0.56150 -0.00037 0.00000 0.00636 0.00636 0.56786 D35 2.73051 -0.00031 0.00000 -0.00204 -0.00213 2.72838 D36 -1.53235 -0.00056 0.00000 -0.01205 -0.01214 -1.54450 D37 -2.96412 -0.00021 0.00000 0.00118 0.00123 -2.96289 D38 -0.79511 -0.00015 0.00000 -0.00722 -0.00726 -0.80237 D39 1.22521 -0.00039 0.00000 -0.01722 -0.01727 1.20794 D40 0.95365 0.00020 0.00000 0.06198 0.06183 1.01548 D41 -1.27200 0.00010 0.00000 0.05808 0.05798 -1.21401 D42 2.90877 -0.00033 0.00000 0.05378 0.05369 2.96246 D43 3.06970 0.00017 0.00000 0.06222 0.06210 3.13180 D44 0.84406 0.00007 0.00000 0.05832 0.05825 0.90231 D45 -1.25836 -0.00036 0.00000 0.05401 0.05396 -1.20440 D46 -1.15296 -0.00004 0.00000 0.06093 0.06075 -1.09221 D47 2.90457 -0.00015 0.00000 0.05703 0.05691 2.96148 D48 0.80216 -0.00058 0.00000 0.05272 0.05261 0.85477 D49 -1.18966 0.00006 0.00000 -0.00430 -0.00394 -1.19360 D50 1.78705 0.00002 0.00000 -0.00456 -0.00432 1.78273 D51 -2.95319 0.00008 0.00000 0.00382 0.00393 -2.94926 D52 0.02353 0.00004 0.00000 0.00355 0.00355 0.02708 D53 0.60244 -0.00001 0.00000 -0.00150 -0.00139 0.60105 D54 -2.70403 -0.00005 0.00000 -0.00176 -0.00177 -2.70580 D55 -3.04045 -0.00044 0.00000 0.01362 0.01315 -3.02729 D56 -1.03183 -0.00055 0.00000 0.01779 0.01708 -1.01475 D57 1.13942 -0.00038 0.00000 0.01001 0.00941 1.14883 D58 1.50497 0.00000 0.00000 0.02195 0.02198 1.52695 D59 -2.76959 -0.00011 0.00000 0.02612 0.02590 -2.74369 D60 -0.59834 0.00006 0.00000 0.01834 0.01823 -0.58011 D61 -1.23960 -0.00015 0.00000 0.01567 0.01567 -1.22393 D62 0.76902 -0.00026 0.00000 0.01983 0.01960 0.78862 D63 2.94027 -0.00010 0.00000 0.01206 0.01193 2.95220 D64 0.00221 -0.00008 0.00000 0.00180 0.00168 0.00388 D65 -3.13177 0.00006 0.00000 -0.00465 -0.00480 -3.13657 D66 -1.96167 -0.00038 0.00000 0.01190 0.01234 -1.94933 D67 1.18754 -0.00024 0.00000 0.00545 0.00586 1.19340 D68 2.66298 -0.00019 0.00000 0.00737 0.00730 2.67028 D69 -0.47100 -0.00004 0.00000 0.00093 0.00082 -0.47018 D70 0.01562 -0.00001 0.00000 -0.01482 -0.01472 0.00089 D71 -2.96178 0.00003 0.00000 -0.01448 -0.01427 -2.97605 D72 2.98504 -0.00001 0.00000 -0.01271 -0.01278 2.97225 D73 0.00763 0.00003 0.00000 -0.01236 -0.01233 -0.00469 D74 1.64910 -0.00083 0.00000 0.01524 0.01510 1.66420 D75 -2.61163 -0.00064 0.00000 0.01751 0.01735 -2.59428 D76 -0.55019 -0.00072 0.00000 0.01594 0.01594 -0.53425 D77 0.02768 0.00004 0.00000 -0.01978 -0.01973 0.00796 D78 -2.14275 0.00009 0.00000 -0.01127 -0.01120 -2.15395 D79 2.10190 0.00039 0.00000 -0.00223 -0.00216 2.09974 D80 -2.05710 -0.00019 0.00000 -0.02422 -0.02424 -2.08134 D81 2.05566 -0.00014 0.00000 -0.01571 -0.01572 2.03994 D82 0.01712 0.00016 0.00000 -0.00666 -0.00667 0.01045 D83 2.19836 -0.00015 0.00000 -0.02499 -0.02495 2.17341 D84 0.02793 -0.00009 0.00000 -0.01648 -0.01642 0.01151 D85 -2.01061 0.00020 0.00000 -0.00743 -0.00737 -2.01799 D86 -1.42622 -0.00016 0.00000 0.00779 0.00746 -1.41876 D87 0.03554 0.00001 0.00000 -0.02119 -0.02136 0.01418 D88 -3.09200 0.00003 0.00000 -0.03096 -0.03113 -3.12312 D89 2.06063 -0.00015 0.00000 -0.03165 -0.03173 2.02889 D90 -1.09974 -0.00016 0.00000 -0.01855 -0.01868 -1.11841 D91 -0.02369 0.00003 0.00000 0.01225 0.01243 -0.01126 D92 3.11189 -0.00008 0.00000 0.01735 0.01754 3.12944 Item Value Threshold Converged? Maximum Force 0.009084 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.215020 0.001800 NO RMS Displacement 0.039750 0.001200 NO Predicted change in Energy=-3.616196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279321 -0.682527 0.694894 2 6 0 0.612735 0.134332 2.496823 3 6 0 1.262245 1.788368 0.450364 4 6 0 0.036996 0.191519 -0.365757 5 1 0 0.197178 -1.644697 0.897175 6 1 0 0.793872 0.019489 -1.134750 7 6 0 1.900913 0.051990 1.969175 8 1 0 2.576476 -0.765115 2.260562 9 6 0 2.235663 0.903935 0.914140 10 1 0 3.179990 0.768901 0.367252 11 1 0 1.416231 2.346846 -0.487342 12 1 0 0.247029 -0.631128 3.200566 13 6 0 0.289568 2.382457 1.408809 14 1 0 0.758831 3.316304 1.828048 15 1 0 -0.637963 2.712783 0.866676 16 6 0 -0.079879 1.451807 2.554552 17 1 0 -1.193438 1.302266 2.583944 18 1 0 0.198051 1.934140 3.532875 19 6 0 -1.715834 -0.468054 1.021330 20 6 0 -1.203288 0.949742 -0.688868 21 8 0 -2.236827 0.531194 0.174538 22 8 0 -2.498018 -0.954396 1.823767 23 8 0 -1.499217 1.812089 -1.502282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170246 0.000000 3 C 2.922592 2.710294 0.000000 4 C 1.410317 2.920463 2.171915 0.000000 5 H 1.092584 2.428273 3.622147 2.234356 0.000000 6 H 2.234315 3.637900 2.420928 1.092614 2.693376 7 C 2.629967 1.394487 2.393678 2.990913 2.632612 8 H 3.257870 2.172810 3.394746 3.776461 2.879853 9 C 2.981623 2.393965 1.394579 2.641932 3.263623 10 H 3.765743 3.395371 2.173469 3.278579 3.873427 11 H 3.667381 3.800798 1.102226 2.561739 4.397204 12 H 2.560875 1.102237 3.801084 3.665995 2.517026 13 C 3.198037 2.518387 1.489181 2.830739 4.060576 14 H 4.283976 3.254773 2.118024 3.885628 5.078731 15 H 3.418518 3.296973 2.153753 2.886388 4.436894 16 C 2.837867 1.489559 2.518368 3.182796 3.523067 17 H 2.888516 2.152654 3.289200 3.383557 3.669278 18 H 3.889597 2.117705 3.264297 4.273406 4.444659 19 C 1.488667 2.821733 3.779735 2.330549 2.249338 20 C 2.330840 3.756522 2.842534 1.489163 3.347828 21 O 2.361296 3.697365 3.728281 2.361688 3.343813 22 O 2.504173 3.363795 4.852687 3.540259 2.932434 23 O 3.541022 4.823696 3.382168 2.505571 4.537016 6 7 8 9 10 6 H 0.000000 7 C 3.295595 0.000000 8 H 3.914259 1.099524 0.000000 9 C 2.656869 1.396771 2.171344 0.000000 10 H 2.917394 2.171671 2.510389 1.099579 0.000000 11 H 2.494606 3.396433 4.310621 2.172007 2.516166 12 H 4.417839 2.172166 2.515529 3.396885 4.311613 13 C 3.508224 2.888169 3.982793 2.493594 3.470294 14 H 4.432650 3.461216 4.488751 2.972504 3.805942 15 H 3.648245 3.839429 4.936731 3.395867 4.313336 16 C 4.052891 2.495133 3.472376 2.890129 3.984643 17 H 4.407221 3.393543 4.311716 3.834794 4.932045 18 H 5.080119 2.981172 3.815975 3.474328 4.502322 19 C 3.344398 3.774879 4.477485 4.184276 5.091853 20 C 2.247850 4.184163 5.091807 3.794485 4.512341 21 O 3.340840 4.535554 5.403684 4.548528 5.425454 22 O 4.531866 4.514925 5.096774 5.166096 6.109906 23 O 2.933727 5.168157 6.116555 4.540172 5.145714 11 12 13 14 15 11 H 0.000000 12 H 4.882216 0.000000 13 C 2.205907 3.506266 0.000000 14 H 2.594813 4.210459 1.126072 0.000000 15 H 2.487366 4.172768 1.123983 1.799863 0.000000 16 C 3.506074 2.205181 1.521620 2.169698 2.179551 17 H 4.163450 2.488610 2.178775 2.905009 2.290659 18 H 4.220951 2.587166 2.172790 2.265233 2.900658 19 C 4.473207 2.937430 3.506735 4.593051 3.362060 20 C 2.975634 4.441877 2.946446 3.973084 2.418187 21 O 4.132737 4.083795 3.366493 4.411904 2.791908 22 O 5.617897 3.087938 4.367770 5.370844 4.221852 23 O 3.133035 5.579916 3.464033 4.295642 2.676747 16 17 18 19 20 16 C 0.000000 17 H 1.123939 0.000000 18 H 1.125614 1.798882 0.000000 19 C 2.951776 2.418407 3.967537 0.000000 20 C 3.468990 3.291758 4.555865 2.279830 0.000000 21 O 3.341320 2.736504 4.378963 1.409605 1.410268 22 O 3.488733 2.715203 4.305053 1.221575 3.408138 23 O 4.313029 4.129245 5.314924 3.408018 1.221825 21 22 23 21 O 0.000000 22 O 2.234985 0.000000 23 O 2.235282 4.440005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296323 0.710975 -1.094469 2 6 0 -1.349506 1.361715 0.161618 3 6 0 -1.395139 -1.347636 0.106624 4 6 0 0.288413 -0.699296 -1.102724 5 1 0 -0.062373 1.359271 -1.897457 6 1 0 -0.067492 -1.334024 -1.917743 7 6 0 -2.295718 0.737038 -0.650204 8 1 0 -2.892723 1.318626 -1.367346 9 6 0 -2.319030 -0.659239 -0.679116 10 1 0 -2.937901 -1.190879 -1.416295 11 1 0 -1.254377 -2.433597 -0.018979 12 1 0 -1.173734 2.446913 0.081768 13 6 0 -0.985125 -0.786842 1.423839 14 1 0 -1.722903 -1.155910 2.190332 15 1 0 0.015787 -1.198649 1.727038 16 6 0 -0.953585 0.734168 1.453212 17 1 0 0.067109 1.091202 1.759723 18 1 0 -1.666374 1.108072 2.240063 19 6 0 1.435067 1.134340 -0.234148 20 6 0 1.418693 -1.145418 -0.241882 21 8 0 2.081601 -0.011561 0.271709 22 8 0 1.905031 2.210093 0.103689 23 8 0 1.869945 -2.229764 0.094902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197636 0.8793591 0.6743523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4096879839 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.018952 -0.000800 -0.014235 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503918943729E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734597 0.000603345 -0.000090612 2 6 0.000392994 -0.000385331 0.000041205 3 6 0.000273654 -0.000250364 -0.000214634 4 6 -0.000423031 0.000126085 -0.000117978 5 1 -0.000106278 0.000034230 0.000054961 6 1 0.000109074 0.000093238 0.000091510 7 6 -0.000031332 0.000042254 -0.000092267 8 1 0.000048140 0.000072220 0.000042048 9 6 -0.000105194 0.000166896 -0.000045547 10 1 -0.000171151 -0.000106480 -0.000031675 11 1 -0.000033119 0.000002817 0.000007310 12 1 -0.000028392 -0.000125646 -0.000030998 13 6 -0.000243608 0.000419625 0.000227901 14 1 0.000109929 0.000073486 0.000023751 15 1 -0.000080393 -0.000001377 -0.000020639 16 6 -0.000461942 -0.000558535 -0.000197518 17 1 -0.000258058 0.000032006 -0.000009780 18 1 0.000288645 0.000367414 0.000024046 19 6 -0.001098937 -0.000953481 0.001060777 20 6 -0.000389145 0.001465363 -0.001075007 21 8 0.000797564 0.000077062 -0.000146766 22 8 0.001456937 0.001031646 -0.001440296 23 8 0.000688241 -0.002226473 0.001940210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226473 RMS 0.000598975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003029774 RMS 0.000314858 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 43 45 46 47 48 49 50 51 52 54 57 58 59 60 61 62 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08455 0.00126 0.00334 0.00594 0.01171 Eigenvalues --- 0.01343 0.01487 0.02026 0.02237 0.02534 Eigenvalues --- 0.02625 0.02936 0.03215 0.03608 0.03879 Eigenvalues --- 0.04601 0.04697 0.05030 0.05405 0.06003 Eigenvalues --- 0.06624 0.06989 0.07043 0.07428 0.07534 Eigenvalues --- 0.07919 0.08337 0.10109 0.10472 0.11089 Eigenvalues --- 0.11207 0.11883 0.13131 0.15319 0.15656 Eigenvalues --- 0.15741 0.16144 0.20434 0.23013 0.25201 Eigenvalues --- 0.28430 0.31205 0.32068 0.33434 0.33689 Eigenvalues --- 0.34254 0.34305 0.34353 0.34464 0.34616 Eigenvalues --- 0.35343 0.35793 0.35830 0.36957 0.39172 Eigenvalues --- 0.40467 0.44413 0.52234 0.55253 0.69330 Eigenvalues --- 0.88309 0.95634 1.011981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D15 D36 D30 1 0.52559 0.52172 0.15712 -0.15499 0.15005 D17 R2 D60 D23 D29 1 -0.14152 -0.14066 0.13481 -0.13214 0.13044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15839 0.52172 -0.00015 -0.08455 2 R2 -0.01309 -0.14066 -0.00015 0.00126 3 R3 0.00864 -0.00283 -0.00007 0.00334 4 R4 -0.00892 0.03550 0.00002 0.00594 5 R5 0.04966 -0.09520 0.00002 0.01171 6 R6 0.00666 -0.00500 0.00032 0.01343 7 R7 -0.00227 -0.01387 -0.00012 0.01487 8 R8 -0.14152 0.52559 0.00006 0.02026 9 R9 0.03229 -0.10346 -0.00010 0.02237 10 R10 0.00666 -0.00151 -0.00001 0.02534 11 R11 0.02338 -0.00644 -0.00002 0.02625 12 R12 0.00863 -0.00711 -0.00009 0.02936 13 R13 0.00058 0.03153 0.00005 0.03215 14 R14 0.00125 -0.00173 -0.00011 0.03608 15 R15 -0.02459 0.10176 -0.00011 0.03879 16 R16 0.00125 0.00451 -0.00009 0.04601 17 R17 0.00363 -0.00085 0.00006 0.04697 18 R18 0.00973 0.00685 -0.00004 0.05030 19 R19 -0.01292 -0.00085 -0.00004 0.05405 20 R20 0.37197 0.04581 0.00005 0.06003 21 R21 0.00392 0.00669 -0.00009 0.06624 22 R22 0.00403 -0.00193 -0.00014 0.06989 23 R23 -0.00906 -0.00079 -0.00022 0.07043 24 R24 -0.01152 -0.04195 -0.00003 0.07428 25 R25 -0.01145 0.02031 -0.00011 0.07534 26 R26 -0.00383 0.02193 0.00021 0.07919 27 A1 -0.04499 0.00299 0.00001 0.08337 28 A2 0.06166 -0.08416 -0.00015 0.10109 29 A3 0.05047 -0.05228 -0.00001 0.10472 30 A4 -0.01121 0.04253 0.00006 0.11089 31 A5 0.01826 0.01976 -0.00030 0.11207 32 A6 -0.04384 0.00605 -0.00011 0.11883 33 A7 0.03157 -0.08035 0.00024 0.13131 34 A8 -0.00407 -0.02375 -0.00015 0.15319 35 A9 -0.00179 -0.04109 0.00007 0.15656 36 A10 0.02526 0.00570 -0.00017 0.15741 37 A11 -0.07044 0.03912 0.00002 0.16144 38 A12 0.03442 0.01273 0.00025 0.20434 39 A13 -0.00022 -0.06409 0.00033 0.23013 40 A14 0.06883 -0.03450 -0.00013 0.25201 41 A15 0.01946 -0.04232 0.00006 0.28430 42 A16 -0.00826 0.03526 0.00003 0.31205 43 A17 -0.02117 0.03244 0.00010 0.32068 44 A18 -0.00517 -0.01120 -0.00069 0.33434 45 A19 0.08419 -0.02417 -0.00016 0.33689 46 A20 -0.01907 0.03837 0.00020 0.34254 47 A21 -0.01455 0.01688 0.00022 0.34305 48 A22 0.00632 -0.06664 0.00001 0.34353 49 A23 0.01718 -0.06058 -0.00001 0.34464 50 A24 -0.02161 0.02301 -0.00010 0.34616 51 A25 -0.02574 0.01015 0.00028 0.35343 52 A26 0.01865 0.01611 -0.00004 0.35793 53 A27 0.01234 -0.02295 0.00002 0.35830 54 A28 -0.00328 0.01904 0.00047 0.36957 55 A29 -0.00538 0.02037 0.00035 0.39172 56 A30 0.01026 -0.03696 0.00022 0.40467 57 A31 0.00996 -0.01249 0.00012 0.44413 58 A32 0.02008 -0.00956 0.00075 0.52234 59 A33 -0.05405 0.02257 -0.00052 0.55253 60 A34 -0.01367 -0.00546 -0.00016 0.69330 61 A35 0.02163 -0.02747 -0.00222 0.88309 62 A36 0.01835 0.02902 0.00067 0.95634 63 A37 -0.04781 0.00765 -0.00294 1.01198 64 A38 0.07483 0.01579 0.000001000.00000 65 A39 0.06309 0.00162 0.000001000.00000 66 A40 0.05315 -0.02335 0.000001000.00000 67 A41 0.05894 0.00195 0.000001000.00000 68 A42 0.08081 0.03020 0.000001000.00000 69 A43 -0.36151 -0.02951 0.000001000.00000 70 A44 -0.01365 -0.00480 0.000001000.00000 71 A45 0.02470 0.01040 0.000001000.00000 72 A46 -0.01113 -0.00558 0.000001000.00000 73 A47 0.00302 -0.00702 0.000001000.00000 74 A48 0.00521 0.00191 0.000001000.00000 75 A49 -0.00824 0.00512 0.000001000.00000 76 A50 0.00696 -0.02431 0.000001000.00000 77 A51 -0.01034 0.03096 0.000001000.00000 78 D1 0.03751 -0.01278 0.000001000.00000 79 D2 0.00659 -0.00081 0.000001000.00000 80 D3 -0.02783 0.00240 0.000001000.00000 81 D4 0.03896 0.00035 0.000001000.00000 82 D5 0.00805 0.01233 0.000001000.00000 83 D6 -0.02637 0.01553 0.000001000.00000 84 D7 0.01079 -0.01433 0.000001000.00000 85 D8 -0.02013 -0.00236 0.000001000.00000 86 D9 -0.05455 0.00085 0.000001000.00000 87 D10 -0.01288 -0.00263 0.000001000.00000 88 D11 0.05464 -0.09213 0.000001000.00000 89 D12 -0.06098 0.06854 0.000001000.00000 90 D13 -0.05256 0.08595 0.000001000.00000 91 D14 0.01496 -0.00355 0.000001000.00000 92 D15 -0.10066 0.15712 0.000001000.00000 93 D16 0.03311 -0.05203 0.000001000.00000 94 D17 0.10063 -0.14152 0.000001000.00000 95 D18 -0.01499 0.01915 0.000001000.00000 96 D19 -0.01237 -0.00240 0.000001000.00000 97 D20 -0.03012 0.00220 0.000001000.00000 98 D21 0.01132 0.00902 0.000001000.00000 99 D22 -0.00643 0.01363 0.000001000.00000 100 D23 0.08144 -0.13214 0.000001000.00000 101 D24 0.06369 -0.12753 0.000001000.00000 102 D25 -0.03231 0.04150 0.000001000.00000 103 D26 0.00363 0.06111 0.000001000.00000 104 D27 -0.01412 -0.03411 0.000001000.00000 105 D28 0.02182 -0.01450 0.000001000.00000 106 D29 -0.03662 0.13044 0.000001000.00000 107 D30 -0.00068 0.15005 0.000001000.00000 108 D31 -0.03401 -0.01390 0.000001000.00000 109 D32 0.14665 0.00146 0.000001000.00000 110 D33 -0.21941 -0.04552 0.000001000.00000 111 D34 -0.01653 -0.12336 0.000001000.00000 112 D35 0.16413 -0.10800 0.000001000.00000 113 D36 -0.20193 -0.15499 0.000001000.00000 114 D37 -0.03864 0.03180 0.000001000.00000 115 D38 0.14202 0.04716 0.000001000.00000 116 D39 -0.22403 0.00018 0.000001000.00000 117 D40 -0.00218 0.01160 0.000001000.00000 118 D41 -0.00351 0.00189 0.000001000.00000 119 D42 0.01563 -0.00234 0.000001000.00000 120 D43 -0.00086 0.03061 0.000001000.00000 121 D44 -0.00219 0.02091 0.000001000.00000 122 D45 0.01695 0.01668 0.000001000.00000 123 D46 0.01646 -0.00026 0.000001000.00000 124 D47 0.01513 -0.00997 0.000001000.00000 125 D48 0.03427 -0.01420 0.000001000.00000 126 D49 0.07129 -0.03995 0.000001000.00000 127 D50 0.08320 -0.02682 0.000001000.00000 128 D51 -0.00786 0.03366 0.000001000.00000 129 D52 0.00405 0.04679 0.000001000.00000 130 D53 0.08995 -0.12152 0.000001000.00000 131 D54 0.10186 -0.10839 0.000001000.00000 132 D55 -0.09608 0.01302 0.000001000.00000 133 D56 -0.09631 -0.00536 0.000001000.00000 134 D57 -0.09650 0.04212 0.000001000.00000 135 D58 -0.10203 0.10571 0.000001000.00000 136 D59 -0.10226 0.08733 0.000001000.00000 137 D60 -0.10245 0.13481 0.000001000.00000 138 D61 -0.00803 -0.05264 0.000001000.00000 139 D62 -0.00827 -0.07102 0.000001000.00000 140 D63 -0.00846 -0.02355 0.000001000.00000 141 D64 0.01410 -0.04150 0.000001000.00000 142 D65 0.02009 -0.05712 0.000001000.00000 143 D66 -0.08016 0.00387 0.000001000.00000 144 D67 -0.07417 -0.01175 0.000001000.00000 145 D68 -0.09292 0.11376 0.000001000.00000 146 D69 -0.08693 0.09814 0.000001000.00000 147 D70 -0.01217 -0.02604 0.000001000.00000 148 D71 -0.02250 -0.04475 0.000001000.00000 149 D72 0.01976 -0.00315 0.000001000.00000 150 D73 0.00943 -0.02186 0.000001000.00000 151 D74 -0.03971 0.04629 0.000001000.00000 152 D75 -0.02540 0.02373 0.000001000.00000 153 D76 0.00213 0.00325 0.000001000.00000 154 D77 0.05301 -0.01378 0.000001000.00000 155 D78 -0.12963 -0.02892 0.000001000.00000 156 D79 0.22661 -0.01188 0.000001000.00000 157 D80 0.06029 0.00665 0.000001000.00000 158 D81 -0.12235 -0.00849 0.000001000.00000 159 D82 0.23389 0.00855 0.000001000.00000 160 D83 0.05387 0.01265 0.000001000.00000 161 D84 -0.12877 -0.00249 0.000001000.00000 162 D85 0.22747 0.01455 0.000001000.00000 163 D86 0.10082 -0.09520 0.000001000.00000 164 D87 -0.00250 -0.03544 0.000001000.00000 165 D88 0.01140 -0.03914 0.000001000.00000 166 D89 0.02043 -0.02369 0.000001000.00000 167 D90 0.00176 -0.01883 0.000001000.00000 168 D91 -0.00703 0.04725 0.000001000.00000 169 D92 -0.01175 0.05957 0.000001000.00000 RFO step: Lambda0=2.509699435D-07 Lambda=-5.18347609D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00985019 RMS(Int)= 0.00003759 Iteration 2 RMS(Cart)= 0.00004849 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10117 -0.00013 0.00000 -0.00439 -0.00439 4.09678 R2 2.66511 -0.00020 0.00000 -0.00075 -0.00075 2.66437 R3 2.06469 -0.00007 0.00000 0.00007 0.00007 2.06475 R4 2.81317 -0.00052 0.00000 -0.00100 -0.00100 2.81217 R5 2.63520 -0.00004 0.00000 0.00006 0.00006 2.63526 R6 2.08293 0.00008 0.00000 0.00004 0.00004 2.08297 R7 2.81486 0.00034 0.00000 0.00061 0.00063 2.81549 R8 4.10433 -0.00005 0.00000 0.00452 0.00453 4.10885 R9 2.63537 -0.00021 0.00000 -0.00117 -0.00117 2.63420 R10 2.08290 -0.00001 0.00000 -0.00004 -0.00004 2.08287 R11 2.81414 0.00025 0.00000 0.00091 0.00091 2.81505 R12 2.06474 0.00000 0.00000 -0.00022 -0.00022 2.06452 R13 2.81411 -0.00096 0.00000 -0.00292 -0.00292 2.81119 R14 2.07780 -0.00001 0.00000 -0.00011 -0.00011 2.07768 R15 2.63951 -0.00002 0.00000 -0.00014 -0.00014 2.63938 R16 2.07790 -0.00012 0.00000 -0.00024 -0.00024 2.07766 R17 2.12797 0.00012 0.00000 0.00027 0.00027 2.12824 R18 2.12402 -0.00001 0.00000 0.00013 0.00013 2.12415 R19 2.87544 0.00025 0.00000 0.00162 0.00163 2.87708 R20 7.97814 -0.00038 0.00000 -0.07208 -0.07211 7.90604 R21 2.12394 0.00025 0.00000 0.00068 0.00068 2.12462 R22 2.12710 0.00025 0.00000 0.00101 0.00101 2.12811 R23 2.66377 -0.00040 0.00000 -0.00066 -0.00066 2.66311 R24 2.30844 -0.00194 0.00000 -0.00236 -0.00234 2.30610 R25 2.66502 -0.00060 0.00000 -0.00075 -0.00074 2.66428 R26 2.30892 -0.00303 0.00000 -0.00320 -0.00320 2.30572 A1 1.87441 -0.00008 0.00000 0.00238 0.00232 1.87673 A2 1.56928 -0.00001 0.00000 -0.00305 -0.00302 1.56626 A3 1.73184 0.00009 0.00000 0.00364 0.00367 1.73551 A4 2.19839 -0.00004 0.00000 -0.00039 -0.00039 2.19800 A5 1.86717 0.00015 0.00000 0.00039 0.00039 1.86757 A6 2.10263 -0.00011 0.00000 -0.00128 -0.00129 2.10134 A7 1.61412 0.00000 0.00000 0.00301 0.00299 1.61711 A8 1.70353 -0.00001 0.00000 -0.00056 -0.00055 1.70299 A9 1.74565 -0.00005 0.00000 -0.00234 -0.00233 1.74332 A10 2.10258 0.00003 0.00000 0.00028 0.00028 2.10286 A11 2.09027 -0.00006 0.00000 -0.00121 -0.00122 2.08905 A12 2.02107 0.00006 0.00000 0.00084 0.00084 2.02191 A13 1.62327 -0.00019 0.00000 -0.00509 -0.00512 1.61816 A14 1.70284 0.00012 0.00000 0.00037 0.00039 1.70323 A15 1.73826 0.00004 0.00000 -0.00014 -0.00014 1.73812 A16 2.10219 0.00000 0.00000 0.00100 0.00100 2.10319 A17 2.08849 0.00010 0.00000 0.00163 0.00163 2.09012 A18 2.02267 -0.00009 0.00000 -0.00064 -0.00065 2.02202 A19 1.87506 0.00020 0.00000 -0.00115 -0.00120 1.87386 A20 2.19827 0.00003 0.00000 0.00146 0.00145 2.19972 A21 1.86704 -0.00016 0.00000 0.00026 0.00026 1.86730 A22 1.56023 -0.00013 0.00000 -0.00051 -0.00049 1.55975 A23 1.74877 -0.00002 0.00000 -0.00741 -0.00739 1.74138 A24 2.09949 0.00012 0.00000 0.00275 0.00273 2.10222 A25 2.10735 0.00002 0.00000 -0.00007 -0.00007 2.10728 A26 2.06142 0.00000 0.00000 0.00032 0.00031 2.06174 A27 2.10156 -0.00002 0.00000 -0.00007 -0.00007 2.10149 A28 2.06091 0.00014 0.00000 0.00122 0.00121 2.06213 A29 2.10823 -0.00005 0.00000 -0.00068 -0.00068 2.10755 A30 2.10203 -0.00009 0.00000 -0.00105 -0.00105 2.10097 A31 1.87367 0.00010 0.00000 0.00000 0.00000 1.87367 A32 1.92390 -0.00003 0.00000 -0.00055 -0.00054 1.92337 A33 1.98145 -0.00022 0.00000 -0.00007 -0.00009 1.98136 A34 1.85432 -0.00007 0.00000 -0.00014 -0.00015 1.85417 A35 1.90504 0.00005 0.00000 0.00013 0.00015 1.90519 A36 1.92045 0.00017 0.00000 0.00061 0.00061 1.92106 A37 1.56975 -0.00027 0.00000 0.01012 0.01012 1.57986 A38 1.98109 0.00010 0.00000 0.00037 0.00036 1.98145 A39 1.92199 0.00003 0.00000 0.00236 0.00237 1.92436 A40 1.87326 0.00009 0.00000 -0.00091 -0.00092 1.87235 A41 1.91944 -0.00001 0.00000 0.00130 0.00129 1.92073 A42 1.90966 -0.00031 0.00000 -0.00408 -0.00407 1.90559 A43 1.85346 0.00009 0.00000 0.00086 0.00086 1.85433 A44 1.90398 -0.00027 0.00000 -0.00110 -0.00111 1.90287 A45 2.35260 0.00002 0.00000 -0.00008 -0.00006 2.35253 A46 2.02659 0.00025 0.00000 0.00120 0.00119 2.02778 A47 1.90333 0.00017 0.00000 -0.00016 -0.00016 1.90316 A48 2.35397 -0.00007 0.00000 0.00028 0.00028 2.35425 A49 2.02589 -0.00010 0.00000 -0.00012 -0.00012 2.02577 A50 1.88315 0.00010 0.00000 0.00062 0.00063 1.88378 A51 0.68116 0.00013 0.00000 0.00803 0.00802 0.68918 D1 -1.05755 0.00015 0.00000 0.01523 0.01524 -1.04231 D2 3.11052 0.00012 0.00000 0.01447 0.01448 3.12499 D3 1.05104 0.00007 0.00000 0.01432 0.01432 1.06536 D4 1.17546 0.00008 0.00000 0.01418 0.01418 1.18964 D5 -0.93966 0.00005 0.00000 0.01342 0.01342 -0.92624 D6 -2.99913 0.00000 0.00000 0.01327 0.01326 -2.98588 D7 -2.99764 -0.00003 0.00000 0.01265 0.01264 -2.98500 D8 1.17042 -0.00006 0.00000 0.01189 0.01188 1.18230 D9 -0.88906 -0.00011 0.00000 0.01174 0.01172 -0.87734 D10 0.02393 -0.00011 0.00000 -0.01667 -0.01668 0.00725 D11 1.81045 -0.00011 0.00000 -0.01758 -0.01760 1.79285 D12 -1.84094 -0.00010 0.00000 -0.00795 -0.00797 -1.84892 D13 -1.77413 0.00000 0.00000 -0.01438 -0.01436 -1.78850 D14 0.01239 0.00000 0.00000 -0.01528 -0.01529 -0.00289 D15 2.64418 0.00000 0.00000 -0.00566 -0.00566 2.63852 D16 1.86953 0.00003 0.00000 -0.01145 -0.01144 1.85809 D17 -2.62713 0.00002 0.00000 -0.01236 -0.01236 -2.63949 D18 0.00466 0.00003 0.00000 -0.00274 -0.00273 0.00193 D19 1.93406 -0.00006 0.00000 0.00612 0.00607 1.94013 D20 -1.21296 -0.00002 0.00000 0.01019 0.01014 -1.20282 D21 -0.01177 -0.00005 0.00000 0.00199 0.00199 -0.00978 D22 3.12439 -0.00001 0.00000 0.00606 0.00606 3.13045 D23 -2.68439 -0.00005 0.00000 0.00445 0.00444 -2.67995 D24 0.45177 0.00000 0.00000 0.00852 0.00852 0.46029 D25 -1.77096 -0.00001 0.00000 -0.00293 -0.00293 -1.77390 D26 1.19981 -0.00002 0.00000 -0.00180 -0.00181 1.19800 D27 -0.01999 -0.00002 0.00000 -0.00172 -0.00172 -0.02171 D28 2.95078 -0.00003 0.00000 -0.00059 -0.00060 2.95018 D29 2.71409 0.00006 0.00000 -0.00179 -0.00179 2.71231 D30 -0.59832 0.00005 0.00000 -0.00066 -0.00066 -0.59898 D31 -1.15521 -0.00010 0.00000 0.00354 0.00357 -1.15165 D32 1.00530 -0.00001 0.00000 0.00734 0.00736 1.01266 D33 3.01562 0.00017 0.00000 0.00907 0.00909 3.02471 D34 0.56786 -0.00015 0.00000 0.00536 0.00537 0.57323 D35 2.72838 -0.00006 0.00000 0.00916 0.00916 2.73753 D36 -1.54450 0.00012 0.00000 0.01090 0.01090 -1.53360 D37 -2.96289 -0.00008 0.00000 0.00520 0.00521 -2.95768 D38 -0.80237 0.00001 0.00000 0.00900 0.00900 -0.79338 D39 1.20794 0.00018 0.00000 0.01074 0.01073 1.21868 D40 1.01548 0.00004 0.00000 0.01429 0.01427 1.02975 D41 -1.21401 0.00002 0.00000 0.01318 0.01318 -1.20083 D42 2.96246 -0.00007 0.00000 0.01118 0.01118 2.97364 D43 3.13180 0.00002 0.00000 0.01440 0.01439 -3.13699 D44 0.90231 0.00000 0.00000 0.01330 0.01330 0.91561 D45 -1.20440 -0.00009 0.00000 0.01130 0.01130 -1.19310 D46 -1.09221 -0.00002 0.00000 0.01379 0.01378 -1.07844 D47 2.96148 -0.00005 0.00000 0.01269 0.01268 2.97417 D48 0.85477 -0.00014 0.00000 0.01069 0.01068 0.86546 D49 -1.19360 0.00003 0.00000 -0.00176 -0.00174 -1.19534 D50 1.78273 0.00000 0.00000 -0.00533 -0.00531 1.77742 D51 -2.94926 0.00001 0.00000 0.00075 0.00076 -2.94850 D52 0.02708 -0.00002 0.00000 -0.00282 -0.00282 0.02426 D53 0.60105 -0.00001 0.00000 -0.00466 -0.00466 0.59639 D54 -2.70580 -0.00004 0.00000 -0.00823 -0.00823 -2.71403 D55 -3.02729 -0.00017 0.00000 0.00406 0.00404 -3.02325 D56 -1.01475 -0.00021 0.00000 0.00361 0.00358 -1.01117 D57 1.14883 -0.00018 0.00000 0.00394 0.00391 1.15274 D58 1.52695 -0.00001 0.00000 0.00974 0.00974 1.53669 D59 -2.74369 -0.00005 0.00000 0.00929 0.00928 -2.73441 D60 -0.58011 -0.00001 0.00000 0.00962 0.00961 -0.57050 D61 -1.22393 -0.00004 0.00000 0.00422 0.00422 -1.21971 D62 0.78862 -0.00008 0.00000 0.00377 0.00376 0.79238 D63 2.95220 -0.00004 0.00000 0.00410 0.00409 2.95629 D64 0.00388 0.00001 0.00000 0.00265 0.00264 0.00652 D65 -3.13657 0.00010 0.00000 0.00360 0.00359 -3.13298 D66 -1.94933 -0.00015 0.00000 0.00680 0.00682 -1.94251 D67 1.19340 -0.00006 0.00000 0.00775 0.00777 1.20117 D68 2.67028 -0.00001 0.00000 0.01123 0.01123 2.68151 D69 -0.47018 0.00008 0.00000 0.01217 0.01218 -0.45800 D70 0.00089 0.00009 0.00000 0.00048 0.00048 0.00137 D71 -2.97605 0.00012 0.00000 0.00400 0.00401 -2.97205 D72 2.97225 0.00008 0.00000 0.00160 0.00160 2.97385 D73 -0.00469 0.00011 0.00000 0.00512 0.00512 0.00043 D74 1.66420 -0.00029 0.00000 0.00590 0.00590 1.67010 D75 -2.59428 -0.00022 0.00000 0.00555 0.00555 -2.58873 D76 -0.53425 -0.00011 0.00000 0.00594 0.00596 -0.52829 D77 0.00796 0.00009 0.00000 -0.00942 -0.00942 -0.00147 D78 -2.15395 -0.00002 0.00000 -0.01379 -0.01379 -2.16774 D79 2.09974 0.00005 0.00000 -0.01321 -0.01321 2.08653 D80 -2.08134 0.00006 0.00000 -0.00947 -0.00947 -2.09081 D81 2.03994 -0.00005 0.00000 -0.01384 -0.01384 2.02611 D82 0.01045 0.00002 0.00000 -0.01326 -0.01326 -0.00281 D83 2.17341 0.00002 0.00000 -0.00973 -0.00972 2.16369 D84 0.01151 -0.00010 0.00000 -0.01409 -0.01409 -0.00258 D85 -2.01799 -0.00002 0.00000 -0.01352 -0.01351 -2.03150 D86 -1.41876 0.00002 0.00000 0.00070 0.00066 -1.41810 D87 0.01418 0.00006 0.00000 -0.00031 -0.00032 0.01386 D88 -3.12312 0.00002 0.00000 -0.00353 -0.00354 -3.12667 D89 2.02889 0.00009 0.00000 -0.00253 -0.00253 2.02636 D90 -1.11841 0.00014 0.00000 0.00176 0.00175 -1.11666 D91 -0.01126 -0.00004 0.00000 -0.00141 -0.00140 -0.01265 D92 3.12944 -0.00011 0.00000 -0.00215 -0.00214 3.12729 Item Value Threshold Converged? Maximum Force 0.003030 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.050728 0.001800 NO RMS Displacement 0.009842 0.001200 NO Predicted change in Energy=-2.616487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283575 -0.680389 0.698264 2 6 0 0.616613 0.129181 2.496640 3 6 0 1.257292 1.791549 0.452123 4 6 0 0.040952 0.185649 -0.365945 5 1 0 0.184279 -1.645950 0.904723 6 1 0 0.805230 0.010672 -1.126743 7 6 0 1.903490 0.052325 1.964919 8 1 0 2.582720 -0.762894 2.252814 9 6 0 2.232837 0.908064 0.911351 10 1 0 3.174436 0.774043 0.359789 11 1 0 1.406929 2.352535 -0.484766 12 1 0 0.254899 -0.639565 3.198900 13 6 0 0.280616 2.378372 1.411720 14 1 0 0.742022 3.317359 1.828579 15 1 0 -0.650587 2.699425 0.870163 16 6 0 -0.078284 1.445560 2.560202 17 1 0 -1.191848 1.296299 2.601956 18 1 0 0.211396 1.929978 3.534694 19 6 0 -1.718687 -0.454685 1.020858 20 6 0 -1.192879 0.947452 -0.698092 21 8 0 -2.230580 0.541731 0.165801 22 8 0 -2.503348 -0.927552 1.827037 23 8 0 -1.481932 1.803089 -1.518494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167925 0.000000 3 C 2.923240 2.711823 0.000000 4 C 1.409922 2.920439 2.174312 0.000000 5 H 1.092621 2.423263 3.629408 2.233807 0.000000 6 H 2.234661 3.630223 2.422539 1.092498 2.693850 7 C 2.631451 1.394520 2.393956 2.986594 2.638909 8 H 3.261760 2.172747 3.394765 3.770705 2.889578 9 C 2.983441 2.394156 1.393960 2.637750 3.274084 10 H 3.766667 3.394766 2.172392 3.269804 3.885146 11 H 3.668241 3.802195 1.102206 2.564256 4.406068 12 H 2.558281 1.102260 3.802617 3.665360 2.506201 13 C 3.191136 2.519683 1.489660 2.832943 4.057277 14 H 4.279188 3.259832 2.118545 3.887806 5.079274 15 H 3.404026 3.295053 2.153834 2.885352 4.424984 16 C 2.833482 1.489891 2.519419 3.188092 3.516673 17 H 2.890726 2.154944 3.296262 3.400261 3.664854 18 H 3.886432 2.117694 3.258114 4.276297 4.439003 19 C 1.488138 2.823554 3.771667 2.330145 2.248083 20 C 2.329487 3.761667 2.835283 1.487617 3.345342 21 O 2.359645 3.702636 3.716084 2.359959 3.341182 22 O 2.502521 3.361430 4.840074 3.538623 2.930887 23 O 3.538041 4.829819 3.374435 2.502730 4.532560 6 7 8 9 10 6 H 0.000000 7 C 3.281201 0.000000 8 H 3.896059 1.099463 0.000000 9 C 2.645222 1.396698 2.171185 0.000000 10 H 2.899250 2.170858 2.509152 1.099450 0.000000 11 H 2.501699 3.396836 4.310769 2.172041 2.515749 12 H 4.408725 2.172389 2.515758 3.397099 4.310746 13 C 3.510701 2.889679 3.984304 2.494663 3.471978 14 H 4.435324 3.468147 4.496288 2.978009 3.813455 15 H 3.651907 3.837830 4.934942 3.394820 4.312584 16 C 4.053772 2.494573 3.471700 2.889445 3.984086 17 H 4.420899 3.396234 4.313878 3.838924 4.936041 18 H 5.075960 2.975392 3.810244 3.465900 4.493975 19 C 3.346476 3.777363 4.484954 4.181341 5.088166 20 C 2.248052 4.180954 5.088052 3.785153 4.496957 21 O 3.341981 4.535072 5.406064 4.540059 5.413483 22 O 4.533406 4.516568 5.106514 5.161339 6.106184 23 O 2.932122 5.163373 6.109699 4.528214 5.125295 11 12 13 14 15 11 H 0.000000 12 H 4.883568 0.000000 13 C 2.205881 3.507509 0.000000 14 H 2.593174 4.215722 1.126216 0.000000 15 H 2.487878 4.170345 1.124054 1.799934 0.000000 16 C 3.507178 2.206059 1.522484 2.170669 2.180812 17 H 4.170987 2.489375 2.180755 2.902180 2.293651 18 H 4.214726 2.591757 2.170914 2.262127 2.904271 19 C 4.462831 2.945011 3.489441 4.575567 3.333460 20 C 2.962899 4.449857 2.944491 3.967917 2.413071 21 O 4.115061 4.095455 3.351369 4.393780 2.765529 22 O 5.603006 3.094005 4.341898 5.343379 4.183694 23 O 3.117050 5.589002 3.467518 4.294401 2.683325 16 17 18 19 20 16 C 0.000000 17 H 1.124299 0.000000 18 H 1.126148 1.800179 0.000000 19 C 2.944730 2.417307 3.966259 0.000000 20 C 3.479499 3.318435 4.566599 2.279748 0.000000 21 O 3.344016 2.753759 4.386333 1.409255 1.409874 22 O 3.471330 2.695560 4.295510 1.220337 3.407235 23 O 4.328258 4.161621 5.330869 3.406156 1.220133 21 22 23 21 O 0.000000 22 O 2.234480 0.000000 23 O 2.233461 4.437597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292634 0.705835 -1.098102 2 6 0 -1.362444 1.357428 0.141270 3 6 0 -1.379875 -1.354308 0.128217 4 6 0 0.291547 -0.704084 -1.101087 5 1 0 -0.065276 1.349061 -1.905555 6 1 0 -0.069200 -1.344784 -1.909119 7 6 0 -2.302082 0.709508 -0.659958 8 1 0 -2.906562 1.273217 -1.384979 9 6 0 -2.310200 -0.687148 -0.667092 10 1 0 -2.921009 -1.235858 -1.398269 11 1 0 -1.227043 -2.440387 0.018976 12 1 0 -1.198180 2.443032 0.044010 13 6 0 -0.969309 -0.768734 1.434979 14 1 0 -1.696224 -1.138147 2.211827 15 1 0 0.039674 -1.161787 1.736575 16 6 0 -0.960570 0.753705 1.442727 17 1 0 0.052395 1.131784 1.750960 18 1 0 -1.685278 1.123934 2.221146 19 6 0 1.427004 1.138319 -0.237452 20 6 0 1.423282 -1.141423 -0.240323 21 8 0 2.078802 -0.002879 0.271298 22 8 0 1.887021 2.216820 0.100843 23 8 0 1.881274 -2.220772 0.097279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200152 0.8811862 0.6755455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5818409248 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004293 -0.000300 -0.003245 Ang= 0.62 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) = -0.504152313395E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064640 -0.000315840 -0.000423068 2 6 0.000342747 0.000207996 0.000022085 3 6 -0.000082395 0.000072187 0.000160054 4 6 0.000285683 -0.000264937 0.000118933 5 1 0.000019299 -0.000022982 0.000048717 6 1 -0.000016010 -0.000032025 -0.000012169 7 6 -0.000310002 -0.000126093 0.000350492 8 1 0.000042630 -0.000004077 -0.000007944 9 6 0.000054323 0.000229107 -0.000205985 10 1 0.000052107 -0.000006667 -0.000016848 11 1 0.000005204 -0.000028496 -0.000007961 12 1 -0.000002745 -0.000007217 0.000001244 13 6 -0.000048620 -0.000099710 0.000219349 14 1 0.000043784 -0.000076689 0.000018916 15 1 -0.000049024 -0.000023582 0.000105025 16 6 -0.000041030 0.000083756 -0.000138776 17 1 0.000189441 0.000020057 -0.000107805 18 1 0.000032343 0.000077725 -0.000038031 19 6 0.000303609 0.000135993 -0.000140211 20 6 0.000011383 -0.000401091 0.000444386 21 8 -0.000278523 0.000131478 0.000083234 22 8 -0.000407529 -0.000125809 0.000181528 23 8 -0.000211316 0.000576917 -0.000655167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655167 RMS 0.000200369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895159 RMS 0.000105878 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 52 54 57 58 59 60 61 62 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08423 0.00071 0.00431 0.00692 0.01140 Eigenvalues --- 0.01392 0.01632 0.02071 0.02225 0.02530 Eigenvalues --- 0.02620 0.02932 0.03211 0.03608 0.03873 Eigenvalues --- 0.04594 0.04702 0.05018 0.05399 0.05995 Eigenvalues --- 0.06599 0.06993 0.07045 0.07410 0.07514 Eigenvalues --- 0.07923 0.08340 0.10116 0.10484 0.11062 Eigenvalues --- 0.11227 0.11876 0.13121 0.15332 0.15658 Eigenvalues --- 0.15791 0.16166 0.20438 0.23022 0.25205 Eigenvalues --- 0.28449 0.31213 0.32077 0.33453 0.33695 Eigenvalues --- 0.34257 0.34309 0.34354 0.34466 0.34616 Eigenvalues --- 0.35347 0.35792 0.35831 0.36977 0.39174 Eigenvalues --- 0.40458 0.44472 0.52272 0.55286 0.69274 Eigenvalues --- 0.88495 0.95149 1.015401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D15 D36 D30 1 0.52785 0.52071 0.15507 -0.15014 0.14972 D17 R2 D60 D29 D23 1 -0.14460 -0.14008 0.13732 0.12937 -0.12908 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15719 0.52071 0.00029 -0.08423 2 R2 -0.01386 -0.14008 -0.00004 0.00071 3 R3 0.00859 -0.00253 0.00007 0.00431 4 R4 -0.00893 0.03608 0.00008 0.00692 5 R5 0.04964 -0.09499 -0.00001 0.01140 6 R6 0.00665 -0.00506 -0.00002 0.01392 7 R7 -0.00230 -0.01467 -0.00001 0.01632 8 R8 -0.14046 0.52785 0.00004 0.02071 9 R9 0.03183 -0.10314 -0.00004 0.02225 10 R10 0.00666 -0.00163 -0.00002 0.02530 11 R11 0.02327 -0.00774 -0.00002 0.02620 12 R12 0.00861 -0.00725 -0.00002 0.02932 13 R13 0.00055 0.03171 -0.00004 0.03211 14 R14 0.00130 -0.00162 0.00003 0.03608 15 R15 -0.02500 0.10248 0.00003 0.03873 16 R16 0.00130 0.00471 0.00001 0.04594 17 R17 0.00366 -0.00122 0.00006 0.04702 18 R18 0.00991 0.00672 0.00002 0.05018 19 R19 -0.01269 -0.00342 0.00001 0.05399 20 R20 0.37973 0.02720 -0.00003 0.05995 21 R21 0.00392 0.00590 -0.00001 0.06599 22 R22 0.00400 -0.00062 0.00006 0.06993 23 R23 -0.00885 -0.00117 0.00013 0.07045 24 R24 -0.01148 -0.04036 0.00001 0.07410 25 R25 -0.01141 0.02053 -0.00009 0.07514 26 R26 -0.00363 0.02323 -0.00018 0.07923 27 A1 -0.04567 0.00343 -0.00005 0.08340 28 A2 0.06177 -0.08439 0.00006 0.10116 29 A3 0.05008 -0.05226 0.00005 0.10484 30 A4 -0.01085 0.04236 -0.00011 0.11062 31 A5 0.01819 0.01949 0.00014 0.11227 32 A6 -0.04386 0.00677 -0.00009 0.11876 33 A7 0.03120 -0.07982 0.00002 0.13121 34 A8 -0.00440 -0.02446 0.00004 0.15332 35 A9 -0.00211 -0.04054 -0.00001 0.15658 36 A10 0.02521 0.00690 -0.00012 0.15791 37 A11 -0.07003 0.03766 -0.00004 0.16166 38 A12 0.03447 0.01288 -0.00008 0.20438 39 A13 -0.00009 -0.06487 -0.00016 0.23022 40 A14 0.06911 -0.03420 -0.00002 0.25205 41 A15 0.01889 -0.04219 -0.00004 0.28449 42 A16 -0.00811 0.03517 -0.00010 0.31213 43 A17 -0.02095 0.03206 -0.00016 0.32077 44 A18 -0.00500 -0.01132 0.00038 0.33453 45 A19 0.08473 -0.02489 0.00013 0.33695 46 A20 -0.01864 0.03859 -0.00010 0.34257 47 A21 -0.01414 0.01667 -0.00020 0.34309 48 A22 0.00586 -0.06659 -0.00005 0.34354 49 A23 0.01724 -0.06085 0.00005 0.34466 50 A24 -0.02148 0.02205 0.00004 0.34616 51 A25 -0.02605 0.01028 -0.00014 0.35347 52 A26 0.01914 0.01528 0.00010 0.35792 53 A27 0.01209 -0.02216 0.00002 0.35831 54 A28 -0.00337 0.01962 0.00005 0.36977 55 A29 -0.00530 0.01979 -0.00006 0.39174 56 A30 0.01032 -0.03703 0.00003 0.40458 57 A31 0.00984 -0.01300 0.00001 0.44472 58 A32 0.02011 -0.00930 -0.00022 0.52272 59 A33 -0.05342 0.02184 0.00022 0.55286 60 A34 -0.01367 -0.00571 -0.00010 0.69274 61 A35 0.02153 -0.02702 0.00035 0.88495 62 A36 0.01787 0.02980 -0.00065 0.95149 63 A37 -0.04888 0.00958 0.00082 1.01540 64 A38 0.07452 0.01784 0.000001000.00000 65 A39 0.06181 0.00228 0.000001000.00000 66 A40 0.05274 -0.02444 0.000001000.00000 67 A41 0.05829 0.00130 0.000001000.00000 68 A42 0.08085 0.02809 0.000001000.00000 69 A43 -0.35871 -0.02843 0.000001000.00000 70 A44 -0.01371 -0.00434 0.000001000.00000 71 A45 0.02503 0.01001 0.000001000.00000 72 A46 -0.01133 -0.00566 0.000001000.00000 73 A47 0.00270 -0.00655 0.000001000.00000 74 A48 0.00543 0.00230 0.000001000.00000 75 A49 -0.00814 0.00426 0.000001000.00000 76 A50 0.00697 -0.02465 0.000001000.00000 77 A51 -0.01063 0.03465 0.000001000.00000 78 D1 0.03608 -0.00976 0.000001000.00000 79 D2 0.00529 0.00117 0.000001000.00000 80 D3 -0.02900 0.00414 0.000001000.00000 81 D4 0.03794 0.00316 0.000001000.00000 82 D5 0.00716 0.01409 0.000001000.00000 83 D6 -0.02714 0.01706 0.000001000.00000 84 D7 0.00978 -0.01096 0.000001000.00000 85 D8 -0.02101 -0.00002 0.000001000.00000 86 D9 -0.05530 0.00295 0.000001000.00000 87 D10 -0.01203 -0.00524 0.000001000.00000 88 D11 0.05569 -0.09530 0.000001000.00000 89 D12 -0.06029 0.06650 0.000001000.00000 90 D13 -0.05152 0.08333 0.000001000.00000 91 D14 0.01619 -0.00672 0.000001000.00000 92 D15 -0.09979 0.15507 0.000001000.00000 93 D16 0.03324 -0.05455 0.000001000.00000 94 D17 0.10096 -0.14460 0.000001000.00000 95 D18 -0.01502 0.01719 0.000001000.00000 96 D19 -0.01310 0.00062 0.000001000.00000 97 D20 -0.03122 0.00731 0.000001000.00000 98 D21 0.01132 0.01169 0.000001000.00000 99 D22 -0.00680 0.01839 0.000001000.00000 100 D23 0.08037 -0.12908 0.000001000.00000 101 D24 0.06226 -0.12238 0.000001000.00000 102 D25 -0.03185 0.04132 0.000001000.00000 103 D26 0.00387 0.06167 0.000001000.00000 104 D27 -0.01416 -0.03470 0.000001000.00000 105 D28 0.02156 -0.01435 0.000001000.00000 106 D29 -0.03546 0.12937 0.000001000.00000 107 D30 0.00025 0.14972 0.000001000.00000 108 D31 -0.03520 -0.01191 0.000001000.00000 109 D32 0.14451 0.00474 0.000001000.00000 110 D33 -0.21934 -0.04133 0.000001000.00000 111 D34 -0.01817 -0.12071 0.000001000.00000 112 D35 0.16154 -0.10406 0.000001000.00000 113 D36 -0.20232 -0.15014 0.000001000.00000 114 D37 -0.03918 0.03430 0.000001000.00000 115 D38 0.14053 0.05095 0.000001000.00000 116 D39 -0.22333 0.00487 0.000001000.00000 117 D40 -0.00289 0.01483 0.000001000.00000 118 D41 -0.00454 0.00492 0.000001000.00000 119 D42 0.01466 0.00085 0.000001000.00000 120 D43 -0.00174 0.03400 0.000001000.00000 121 D44 -0.00339 0.02409 0.000001000.00000 122 D45 0.01581 0.02002 0.000001000.00000 123 D46 0.01568 0.00310 0.000001000.00000 124 D47 0.01403 -0.00681 0.000001000.00000 125 D48 0.03323 -0.01088 0.000001000.00000 126 D49 0.07173 -0.04006 0.000001000.00000 127 D50 0.08373 -0.02778 0.000001000.00000 128 D51 -0.00788 0.03391 0.000001000.00000 129 D52 0.00412 0.04619 0.000001000.00000 130 D53 0.08998 -0.12226 0.000001000.00000 131 D54 0.10198 -0.10998 0.000001000.00000 132 D55 -0.09706 0.01421 0.000001000.00000 133 D56 -0.09736 -0.00460 0.000001000.00000 134 D57 -0.09767 0.04353 0.000001000.00000 135 D58 -0.10295 0.10799 0.000001000.00000 136 D59 -0.10325 0.08919 0.000001000.00000 137 D60 -0.10356 0.13732 0.000001000.00000 138 D61 -0.00900 -0.05103 0.000001000.00000 139 D62 -0.00930 -0.06983 0.000001000.00000 140 D63 -0.00961 -0.02170 0.000001000.00000 141 D64 0.01413 -0.04084 0.000001000.00000 142 D65 0.01995 -0.05535 0.000001000.00000 143 D66 -0.08070 0.00534 0.000001000.00000 144 D67 -0.07489 -0.00918 0.000001000.00000 145 D68 -0.09323 0.11589 0.000001000.00000 146 D69 -0.08741 0.10138 0.000001000.00000 147 D70 -0.01229 -0.02611 0.000001000.00000 148 D71 -0.02268 -0.04402 0.000001000.00000 149 D72 0.01945 -0.00256 0.000001000.00000 150 D73 0.00906 -0.02047 0.000001000.00000 151 D74 -0.04054 0.04845 0.000001000.00000 152 D75 -0.02635 0.02530 0.000001000.00000 153 D76 0.00080 0.00562 0.000001000.00000 154 D77 0.05443 -0.01699 0.000001000.00000 155 D78 -0.12679 -0.03411 0.000001000.00000 156 D79 0.22613 -0.01680 0.000001000.00000 157 D80 0.06152 0.00424 0.000001000.00000 158 D81 -0.11970 -0.01289 0.000001000.00000 159 D82 0.23321 0.00443 0.000001000.00000 160 D83 0.05541 0.00985 0.000001000.00000 161 D84 -0.12581 -0.00728 0.000001000.00000 162 D85 0.22710 0.01003 0.000001000.00000 163 D86 0.10156 -0.09573 0.000001000.00000 164 D87 -0.00244 -0.03765 0.000001000.00000 165 D88 0.01185 -0.04296 0.000001000.00000 166 D89 0.02070 -0.02739 0.000001000.00000 167 D90 0.00162 -0.02034 0.000001000.00000 168 D91 -0.00710 0.04835 0.000001000.00000 169 D92 -0.01167 0.05980 0.000001000.00000 RFO step: Lambda0=1.015227150D-06 Lambda=-8.44442401D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561020 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09678 0.00032 0.00000 -0.00056 -0.00056 4.09623 R2 2.66437 -0.00006 0.00000 0.00017 0.00017 2.66454 R3 2.06475 0.00004 0.00000 0.00017 0.00017 2.06493 R4 2.81217 0.00027 0.00000 0.00087 0.00087 2.81305 R5 2.63526 -0.00026 0.00000 -0.00002 -0.00002 2.63524 R6 2.08297 0.00001 0.00000 0.00003 0.00003 2.08300 R7 2.81549 -0.00004 0.00000 -0.00019 -0.00018 2.81531 R8 4.10885 0.00016 0.00000 -0.00058 -0.00058 4.10827 R9 2.63420 -0.00006 0.00000 0.00034 0.00034 2.63454 R10 2.08287 -0.00001 0.00000 0.00000 0.00000 2.08287 R11 2.81505 -0.00002 0.00000 -0.00032 -0.00032 2.81473 R12 2.06452 0.00000 0.00000 -0.00005 -0.00005 2.06447 R13 2.81119 0.00039 0.00000 0.00076 0.00076 2.81195 R14 2.07768 0.00003 0.00000 0.00010 0.00010 2.07778 R15 2.63938 0.00020 0.00000 0.00025 0.00026 2.63963 R16 2.07766 0.00005 0.00000 0.00017 0.00017 2.07783 R17 2.12824 -0.00004 0.00000 -0.00009 -0.00009 2.12815 R18 2.12415 -0.00001 0.00000 -0.00002 -0.00001 2.12415 R19 2.87708 -0.00039 0.00000 -0.00090 -0.00089 2.87618 R20 7.90604 0.00004 0.00000 -0.03557 -0.03558 7.87045 R21 2.12462 -0.00019 0.00000 -0.00076 -0.00076 2.12386 R22 2.12811 0.00001 0.00000 -0.00053 -0.00053 2.12759 R23 2.66311 0.00013 0.00000 0.00022 0.00022 2.66333 R24 2.30610 0.00040 0.00000 0.00095 0.00096 2.30706 R25 2.66428 0.00012 0.00000 -0.00005 -0.00004 2.66423 R26 2.30572 0.00090 0.00000 0.00108 0.00108 2.30680 A1 1.87673 -0.00006 0.00000 0.00022 0.00020 1.87693 A2 1.56626 0.00001 0.00000 -0.00055 -0.00054 1.56572 A3 1.73551 0.00003 0.00000 0.00308 0.00309 1.73860 A4 2.19800 0.00005 0.00000 0.00011 0.00011 2.19811 A5 1.86757 -0.00005 0.00000 -0.00096 -0.00095 1.86661 A6 2.10134 0.00002 0.00000 -0.00040 -0.00041 2.10094 A7 1.61711 0.00005 0.00000 0.00262 0.00262 1.61974 A8 1.70299 -0.00002 0.00000 0.00064 0.00064 1.70363 A9 1.74332 -0.00001 0.00000 -0.00022 -0.00023 1.74309 A10 2.10286 -0.00001 0.00000 -0.00048 -0.00048 2.10238 A11 2.08905 -0.00001 0.00000 -0.00044 -0.00044 2.08861 A12 2.02191 0.00001 0.00000 -0.00030 -0.00030 2.02161 A13 1.61816 0.00003 0.00000 -0.00097 -0.00097 1.61718 A14 1.70323 -0.00004 0.00000 -0.00017 -0.00016 1.70307 A15 1.73812 0.00004 0.00000 0.00154 0.00154 1.73966 A16 2.10319 -0.00003 0.00000 -0.00029 -0.00029 2.10290 A17 2.09012 -0.00003 0.00000 0.00003 0.00003 2.09015 A18 2.02202 0.00005 0.00000 0.00011 0.00011 2.02213 A19 1.87386 -0.00001 0.00000 -0.00054 -0.00056 1.87330 A20 2.19972 0.00000 0.00000 -0.00005 -0.00005 2.19967 A21 1.86730 0.00002 0.00000 0.00050 0.00050 1.86779 A22 1.55975 0.00004 0.00000 0.00202 0.00203 1.56177 A23 1.74138 -0.00002 0.00000 -0.00374 -0.00374 1.73765 A24 2.10222 -0.00003 0.00000 0.00046 0.00046 2.10268 A25 2.10728 0.00005 0.00000 0.00043 0.00044 2.10772 A26 2.06174 -0.00004 0.00000 -0.00035 -0.00035 2.06138 A27 2.10149 -0.00001 0.00000 -0.00001 -0.00001 2.10148 A28 2.06213 -0.00005 0.00000 -0.00052 -0.00052 2.06160 A29 2.10755 0.00003 0.00000 0.00008 0.00008 2.10762 A30 2.10097 0.00002 0.00000 0.00027 0.00027 2.10125 A31 1.87367 -0.00001 0.00000 0.00002 0.00003 1.87370 A32 1.92337 0.00003 0.00000 0.00041 0.00041 1.92377 A33 1.98136 0.00001 0.00000 0.00065 0.00064 1.98200 A34 1.85417 0.00002 0.00000 0.00028 0.00028 1.85445 A35 1.90519 -0.00001 0.00000 -0.00081 -0.00080 1.90439 A36 1.92106 -0.00003 0.00000 -0.00058 -0.00057 1.92049 A37 1.57986 0.00015 0.00000 0.00726 0.00727 1.58713 A38 1.98145 0.00009 0.00000 -0.00086 -0.00086 1.98059 A39 1.92436 0.00000 0.00000 -0.00016 -0.00016 1.92420 A40 1.87235 0.00001 0.00000 0.00037 0.00037 1.87271 A41 1.92073 -0.00008 0.00000 -0.00014 -0.00014 1.92059 A42 1.90559 -0.00006 0.00000 0.00114 0.00114 1.90673 A43 1.85433 0.00005 0.00000 -0.00027 -0.00028 1.85405 A44 1.90287 0.00012 0.00000 0.00084 0.00083 1.90370 A45 2.35253 0.00006 0.00000 0.00029 0.00031 2.35284 A46 2.02778 -0.00017 0.00000 -0.00113 -0.00114 2.02664 A47 1.90316 0.00003 0.00000 0.00005 0.00005 1.90321 A48 2.35425 -0.00004 0.00000 -0.00016 -0.00016 2.35409 A49 2.02577 0.00001 0.00000 0.00011 0.00012 2.02589 A50 1.88378 -0.00011 0.00000 -0.00047 -0.00046 1.88332 A51 0.68918 0.00004 0.00000 0.00276 0.00276 0.69193 D1 -1.04231 -0.00004 0.00000 0.00807 0.00807 -1.03424 D2 3.12499 -0.00003 0.00000 0.00799 0.00799 3.13299 D3 1.06536 -0.00003 0.00000 0.00819 0.00819 1.07354 D4 1.18964 0.00000 0.00000 0.00803 0.00803 1.19767 D5 -0.92624 0.00000 0.00000 0.00795 0.00795 -0.91829 D6 -2.98588 0.00000 0.00000 0.00815 0.00814 -2.97773 D7 -2.98500 0.00003 0.00000 0.00780 0.00780 -2.97720 D8 1.18230 0.00003 0.00000 0.00772 0.00772 1.19002 D9 -0.87734 0.00003 0.00000 0.00792 0.00792 -0.86942 D10 0.00725 -0.00004 0.00000 -0.00940 -0.00940 -0.00215 D11 1.79285 0.00002 0.00000 -0.00719 -0.00719 1.78566 D12 -1.84892 -0.00002 0.00000 -0.00517 -0.00517 -1.85409 D13 -1.78850 -0.00002 0.00000 -0.00890 -0.00890 -1.79740 D14 -0.00289 0.00003 0.00000 -0.00669 -0.00669 -0.00958 D15 2.63852 0.00000 0.00000 -0.00468 -0.00468 2.63385 D16 1.85809 -0.00005 0.00000 -0.00624 -0.00623 1.85186 D17 -2.63949 0.00000 0.00000 -0.00402 -0.00402 -2.64351 D18 0.00193 -0.00003 0.00000 -0.00201 -0.00201 -0.00008 D19 1.94013 -0.00005 0.00000 0.00125 0.00123 1.94136 D20 -1.20282 -0.00005 0.00000 -0.00029 -0.00031 -1.20313 D21 -0.00978 0.00002 0.00000 0.00008 0.00008 -0.00971 D22 3.13045 0.00001 0.00000 -0.00147 -0.00147 3.12899 D23 -2.67995 -0.00002 0.00000 0.00238 0.00237 -2.67758 D24 0.46029 -0.00003 0.00000 0.00083 0.00083 0.46111 D25 -1.77390 0.00000 0.00000 -0.00164 -0.00165 -1.77554 D26 1.19800 0.00001 0.00000 -0.00117 -0.00118 1.19682 D27 -0.02171 0.00001 0.00000 0.00062 0.00062 -0.02109 D28 2.95018 0.00002 0.00000 0.00109 0.00109 2.95127 D29 2.71231 -0.00002 0.00000 -0.00287 -0.00286 2.70944 D30 -0.59898 -0.00001 0.00000 -0.00240 -0.00239 -0.60138 D31 -1.15165 0.00000 0.00000 0.00225 0.00226 -1.14939 D32 1.01266 -0.00005 0.00000 0.00131 0.00131 1.01397 D33 3.02471 0.00002 0.00000 0.00111 0.00111 3.02582 D34 0.57323 0.00005 0.00000 0.00510 0.00510 0.57833 D35 2.73753 0.00001 0.00000 0.00416 0.00416 2.74169 D36 -1.53360 0.00007 0.00000 0.00395 0.00395 -1.52965 D37 -2.95768 0.00002 0.00000 0.00173 0.00173 -2.95595 D38 -0.79338 -0.00003 0.00000 0.00079 0.00079 -0.79259 D39 1.21868 0.00004 0.00000 0.00058 0.00058 1.21926 D40 1.02975 0.00004 0.00000 0.00845 0.00844 1.03819 D41 -1.20083 0.00003 0.00000 0.00784 0.00784 -1.19299 D42 2.97364 0.00005 0.00000 0.00732 0.00731 2.98095 D43 -3.13699 0.00001 0.00000 0.00795 0.00795 -3.12905 D44 0.91561 0.00000 0.00000 0.00735 0.00735 0.92296 D45 -1.19310 0.00002 0.00000 0.00682 0.00682 -1.18628 D46 -1.07844 0.00006 0.00000 0.00840 0.00839 -1.07004 D47 2.97417 0.00004 0.00000 0.00779 0.00779 2.98196 D48 0.86546 0.00007 0.00000 0.00727 0.00726 0.87272 D49 -1.19534 -0.00004 0.00000 -0.00088 -0.00087 -1.19621 D50 1.77742 -0.00003 0.00000 -0.00202 -0.00202 1.77540 D51 -2.94850 0.00000 0.00000 -0.00005 -0.00005 -2.94855 D52 0.02426 0.00001 0.00000 -0.00120 -0.00120 0.02306 D53 0.59639 0.00002 0.00000 0.00034 0.00034 0.59673 D54 -2.71403 0.00003 0.00000 -0.00080 -0.00080 -2.71484 D55 -3.02325 0.00000 0.00000 0.00148 0.00147 -3.02178 D56 -1.01117 0.00004 0.00000 0.00204 0.00202 -1.00914 D57 1.15274 0.00002 0.00000 0.00207 0.00206 1.15480 D58 1.53669 -0.00005 0.00000 0.00168 0.00168 1.53837 D59 -2.73441 -0.00001 0.00000 0.00224 0.00224 -2.73217 D60 -0.57050 -0.00003 0.00000 0.00227 0.00227 -0.56823 D61 -1.21971 -0.00001 0.00000 0.00215 0.00215 -1.21756 D62 0.79238 0.00002 0.00000 0.00271 0.00270 0.79509 D63 2.95629 0.00000 0.00000 0.00274 0.00274 2.95903 D64 0.00652 0.00003 0.00000 0.00332 0.00332 0.00984 D65 -3.13298 0.00004 0.00000 0.00273 0.00272 -3.13026 D66 -1.94251 0.00004 0.00000 0.00524 0.00525 -1.93726 D67 1.20117 0.00005 0.00000 0.00465 0.00466 1.20583 D68 2.68151 0.00001 0.00000 0.00502 0.00502 2.68652 D69 -0.45800 0.00001 0.00000 0.00442 0.00442 -0.45357 D70 0.00137 -0.00001 0.00000 -0.00053 -0.00053 0.00085 D71 -2.97205 -0.00001 0.00000 0.00063 0.00063 -2.97141 D72 2.97385 0.00001 0.00000 -0.00001 -0.00001 2.97384 D73 0.00043 0.00000 0.00000 0.00115 0.00115 0.00158 D74 1.67010 0.00001 0.00000 0.00114 0.00114 1.67124 D75 -2.58873 0.00002 0.00000 0.00153 0.00153 -2.58721 D76 -0.52829 0.00001 0.00000 0.00043 0.00043 -0.52786 D77 -0.00147 0.00000 0.00000 -0.00467 -0.00467 -0.00614 D78 -2.16774 0.00000 0.00000 -0.00372 -0.00372 -2.17146 D79 2.08653 0.00002 0.00000 -0.00397 -0.00397 2.08256 D80 -2.09081 0.00002 0.00000 -0.00456 -0.00456 -2.09537 D81 2.02611 0.00002 0.00000 -0.00361 -0.00361 2.02250 D82 -0.00281 0.00004 0.00000 -0.00386 -0.00386 -0.00667 D83 2.16369 0.00002 0.00000 -0.00411 -0.00411 2.15959 D84 -0.00258 0.00002 0.00000 -0.00316 -0.00316 -0.00574 D85 -2.03150 0.00004 0.00000 -0.00340 -0.00340 -2.03490 D86 -1.41810 0.00011 0.00000 0.00512 0.00511 -1.41299 D87 0.01386 0.00000 0.00000 0.00201 0.00200 0.01586 D88 -3.12667 0.00001 0.00000 0.00323 0.00322 -3.12344 D89 2.02636 -0.00001 0.00000 0.00283 0.00282 2.02918 D90 -1.11666 -0.00002 0.00000 0.00121 0.00119 -1.11547 D91 -0.01265 -0.00002 0.00000 -0.00326 -0.00325 -0.01591 D92 3.12729 -0.00002 0.00000 -0.00279 -0.00278 3.12451 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.024148 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-3.715031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286159 -0.679805 0.700368 2 6 0 0.619796 0.127450 2.496532 3 6 0 1.253245 1.791984 0.452670 4 6 0 0.042980 0.182148 -0.365857 5 1 0 0.176204 -1.647675 0.908853 6 1 0 0.810001 0.003827 -1.123072 7 6 0 1.906187 0.053506 1.963259 8 1 0 2.587889 -0.760173 2.249863 9 6 0 2.232184 0.910889 0.909806 10 1 0 3.173029 0.779242 0.356204 11 1 0 1.400172 2.354087 -0.483980 12 1 0 0.261250 -0.642195 3.199457 13 6 0 0.276599 2.375422 1.414100 14 1 0 0.735234 3.316395 1.829399 15 1 0 -0.657506 2.692146 0.875006 16 6 0 -0.075865 1.443105 2.564347 17 1 0 -1.188677 1.292746 2.611129 18 1 0 0.217446 1.927120 3.537631 19 6 0 -1.721362 -0.446862 1.019525 20 6 0 -1.188301 0.946124 -0.704215 21 8 0 -2.228363 0.549100 0.160841 22 8 0 -2.510584 -0.914774 1.824913 23 8 0 -1.473408 1.798439 -1.530287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167630 0.000000 3 C 2.922475 2.710960 0.000000 4 C 1.410011 2.920442 2.174005 0.000000 5 H 1.092712 2.422513 3.633095 2.234030 0.000000 6 H 2.234693 3.626705 2.424239 1.092471 2.694045 7 C 2.634202 1.394508 2.393851 2.985444 2.645493 8 H 3.266121 2.173042 3.394803 3.769154 2.898654 9 C 2.986004 2.394008 1.394140 2.636474 3.282271 10 H 3.770046 3.394825 2.172677 3.267277 3.895678 11 H 3.667546 3.801362 1.102207 2.563834 4.410463 12 H 2.558615 1.102276 3.801858 3.665876 2.503016 13 C 3.187557 2.518496 1.489491 2.834304 4.055943 14 H 4.276397 3.260025 2.118383 3.888685 5.079559 15 H 3.396829 3.292189 2.153979 2.886263 4.419306 16 C 2.832911 1.489796 2.519411 3.192215 3.515270 17 H 2.890761 2.154442 3.297145 3.407764 3.661519 18 H 3.885837 2.117683 3.257011 4.279320 4.437492 19 C 1.488600 2.827084 3.765905 2.329772 2.248323 20 C 2.330313 3.766194 2.831079 1.488018 3.345393 21 O 2.360816 3.707458 3.708304 2.360310 3.341749 22 O 2.503573 3.366984 4.834873 3.538842 2.931747 23 O 3.539361 4.836215 3.371468 2.503543 4.532806 6 7 8 9 10 6 H 0.000000 7 C 3.275596 0.000000 8 H 3.888608 1.099514 0.000000 9 C 2.641582 1.396833 2.171342 0.000000 10 H 2.893687 2.171222 2.509608 1.099543 0.000000 11 H 2.506085 3.396720 4.310822 2.172028 2.515764 12 H 4.404852 2.172097 2.515730 3.396933 4.310803 13 C 3.513719 2.889365 3.984033 2.494691 3.472210 14 H 4.437993 3.469221 4.497502 2.978754 3.814485 15 H 3.656905 3.836566 4.933693 3.394761 4.312929 16 C 4.056271 2.494158 3.471155 2.889265 3.983958 17 H 4.427220 3.396121 4.313634 3.839611 4.936887 18 H 5.076645 2.973368 3.807740 3.463720 4.491611 19 C 3.346885 3.781550 4.492387 4.181633 5.089045 20 C 2.248683 4.181871 5.088972 3.782330 4.491496 21 O 3.343263 4.537492 5.410590 4.537435 5.409821 22 O 4.534393 4.523779 5.118487 5.163750 6.109848 23 O 2.932647 5.164429 6.109842 4.524734 5.117322 11 12 13 14 15 11 H 0.000000 12 H 4.882884 0.000000 13 C 2.205806 3.506245 0.000000 14 H 2.592278 4.215704 1.126166 0.000000 15 H 2.489009 4.167135 1.124050 1.800077 0.000000 16 C 3.507260 2.205785 1.522010 2.169619 2.179973 17 H 4.172324 2.488456 2.179932 2.899603 2.292288 18 H 4.213608 2.591845 2.171142 2.261912 2.905232 19 C 4.455313 2.953135 3.480349 4.566494 3.317536 20 C 2.954836 4.456749 2.945520 3.967036 2.413354 21 O 4.103662 4.104941 3.343792 4.384623 2.751412 22 O 5.595574 3.105919 4.331576 5.332743 4.164864 23 O 3.108210 5.597876 3.473449 4.297649 2.692554 16 17 18 19 20 16 C 0.000000 17 H 1.123898 0.000000 18 H 1.125870 1.799450 0.000000 19 C 2.943826 2.417269 3.966815 0.000000 20 C 3.488266 3.333415 4.575121 2.279439 0.000000 21 O 3.348034 2.763669 4.391313 1.409371 1.409851 22 O 3.469036 2.690486 4.295568 1.220845 3.407031 23 O 4.341131 4.181881 5.344094 3.406523 1.220706 21 22 23 21 O 0.000000 22 O 2.234213 0.000000 23 O 2.233992 4.437863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290366 0.703845 -1.100298 2 6 0 -1.371777 1.353790 0.129933 3 6 0 -1.369986 -1.357154 0.139208 4 6 0 0.293444 -0.706163 -1.099950 5 1 0 -0.066252 1.344260 -1.910675 6 1 0 -0.067630 -1.349779 -1.905480 7 6 0 -2.307653 0.693219 -0.665324 8 1 0 -2.916874 1.246716 -1.394312 9 6 0 -2.306197 -0.703606 -0.660797 10 1 0 -2.913209 -1.262879 -1.387258 11 1 0 -1.209659 -2.443025 0.039011 12 1 0 -1.215834 2.439832 0.024078 13 6 0 -0.962472 -0.757609 1.440386 14 1 0 -1.684687 -1.127236 2.221430 15 1 0 0.050720 -1.138545 1.743400 16 6 0 -0.967784 0.764389 1.437177 17 1 0 0.040795 1.153722 1.744316 18 1 0 -1.696983 1.134618 2.210987 19 6 0 1.423040 1.140490 -0.238716 20 6 0 1.427233 -1.138946 -0.238894 21 8 0 2.077562 0.002229 0.273427 22 8 0 1.881485 2.220863 0.097565 23 8 0 1.889744 -2.216992 0.098777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200487 0.8808817 0.6754071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5579314289 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002454 -0.000019 -0.001867 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504168718312E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000298609 -0.000105890 -0.000315000 2 6 0.000260420 0.000021292 0.000254761 3 6 0.000085707 -0.000080988 0.000002221 4 6 0.000052777 0.000096295 0.000082043 5 1 0.000021579 0.000069800 0.000074289 6 1 -0.000071043 -0.000043751 -0.000051549 7 6 -0.000094571 -0.000049274 0.000027713 8 1 -0.000014309 0.000013633 -0.000030869 9 6 -0.000050908 0.000030792 -0.000086970 10 1 0.000003927 0.000033353 0.000059069 11 1 -0.000013630 -0.000013414 -0.000025910 12 1 -0.000032831 -0.000046934 -0.000043133 13 6 -0.000076537 0.000257187 0.000189104 14 1 0.000069211 0.000022970 -0.000037726 15 1 -0.000029231 0.000008163 0.000024003 16 6 -0.000065730 -0.000219740 -0.000211706 17 1 -0.000104366 -0.000017380 -0.000075593 18 1 0.000133610 0.000176599 0.000073995 19 6 -0.000329659 -0.000363450 0.000489044 20 6 -0.000035029 0.000287222 -0.000125106 21 8 0.000088362 -0.000027388 -0.000039881 22 8 0.000393015 0.000265173 -0.000447508 23 8 0.000107846 -0.000314271 0.000214710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489044 RMS 0.000164941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597267 RMS 0.000069220 Search for a saddle point. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 57 58 59 60 61 62 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08447 0.00068 0.00437 0.00684 0.01171 Eigenvalues --- 0.01406 0.01617 0.02115 0.02210 0.02541 Eigenvalues --- 0.02618 0.02937 0.03212 0.03613 0.03871 Eigenvalues --- 0.04578 0.04694 0.05006 0.05396 0.05981 Eigenvalues --- 0.06590 0.06999 0.07034 0.07398 0.07506 Eigenvalues --- 0.07915 0.08337 0.10108 0.10476 0.11041 Eigenvalues --- 0.11249 0.11861 0.13112 0.15334 0.15658 Eigenvalues --- 0.15814 0.16183 0.20442 0.23035 0.25209 Eigenvalues --- 0.28470 0.31221 0.32082 0.33496 0.33712 Eigenvalues --- 0.34260 0.34313 0.34356 0.34467 0.34617 Eigenvalues --- 0.35359 0.35793 0.35831 0.36990 0.39186 Eigenvalues --- 0.40461 0.44490 0.52321 0.55300 0.69273 Eigenvalues --- 0.88654 0.95161 1.018611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D15 D17 D30 1 0.53206 0.51833 0.15159 -0.14920 0.14712 D36 R2 D60 D23 D29 1 -0.14296 -0.13991 0.13910 -0.12576 0.12545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15684 0.51833 0.00012 -0.08447 2 R2 -0.01421 -0.13991 0.00002 0.00068 3 R3 0.00857 -0.00241 -0.00001 0.00437 4 R4 -0.00895 0.03615 0.00000 0.00684 5 R5 0.04967 -0.09498 0.00004 0.01171 6 R6 0.00664 -0.00505 -0.00002 0.01406 7 R7 -0.00241 -0.01481 0.00000 0.01617 8 R8 -0.13986 0.53206 0.00004 0.02115 9 R9 0.03159 -0.10315 -0.00001 0.02210 10 R10 0.00665 -0.00171 -0.00004 0.02541 11 R11 0.02330 -0.00823 0.00003 0.02618 12 R12 0.00860 -0.00735 -0.00003 0.02937 13 R13 0.00041 0.03123 -0.00002 0.03212 14 R14 0.00130 -0.00158 -0.00003 0.03613 15 R15 -0.02514 0.10245 -0.00001 0.03871 16 R16 0.00130 0.00470 -0.00004 0.04578 17 R17 0.00369 -0.00126 0.00001 0.04694 18 R18 0.00996 0.00658 -0.00003 0.05006 19 R19 -0.01252 -0.00422 0.00001 0.05396 20 R20 0.38322 0.01540 -0.00002 0.05981 21 R21 0.00399 0.00518 -0.00001 0.06590 22 R22 0.00406 0.00026 -0.00003 0.06999 23 R23 -0.00881 -0.00130 0.00001 0.07034 24 R24 -0.01158 -0.04018 -0.00002 0.07398 25 R25 -0.01143 0.02052 0.00001 0.07506 26 R26 -0.00372 0.02339 -0.00001 0.07915 27 A1 -0.04588 0.00365 -0.00001 0.08337 28 A2 0.06173 -0.08283 -0.00001 0.10108 29 A3 0.04989 -0.05175 -0.00002 0.10476 30 A4 -0.01070 0.04177 -0.00002 0.11041 31 A5 0.01818 0.01928 -0.00006 0.11249 32 A6 -0.04396 0.00671 -0.00009 0.11861 33 A7 0.03104 -0.07812 0.00008 0.13112 34 A8 -0.00464 -0.02549 -0.00007 0.15334 35 A9 -0.00223 -0.03966 0.00003 0.15658 36 A10 0.02517 0.00807 -0.00015 0.15814 37 A11 -0.06996 0.03643 -0.00006 0.16183 38 A12 0.03457 0.01281 0.00008 0.20442 39 A13 -0.00003 -0.06641 0.00008 0.23035 40 A14 0.06924 -0.03420 -0.00008 0.25209 41 A15 0.01849 -0.04197 0.00001 0.28470 42 A16 -0.00804 0.03531 0.00000 0.31221 43 A17 -0.02093 0.03226 0.00005 0.32082 44 A18 -0.00505 -0.01106 -0.00016 0.33496 45 A19 0.08492 -0.02523 -0.00005 0.33712 46 A20 -0.01857 0.03934 0.00004 0.34260 47 A21 -0.01398 0.01687 0.00010 0.34313 48 A22 0.00562 -0.06827 0.00003 0.34356 49 A23 0.01726 -0.06217 -0.00002 0.34467 50 A24 -0.02147 0.02250 -0.00006 0.34617 51 A25 -0.02621 0.01072 0.00014 0.35359 52 A26 0.01937 0.01473 -0.00001 0.35793 53 A27 0.01199 -0.02187 -0.00002 0.35831 54 A28 -0.00338 0.02024 0.00013 0.36990 55 A29 -0.00527 0.01936 0.00007 0.39186 56 A30 0.01030 -0.03754 0.00007 0.40461 57 A31 0.00982 -0.01331 -0.00002 0.44490 58 A32 0.02013 -0.00900 0.00008 0.52321 59 A33 -0.05328 0.02113 -0.00001 0.55300 60 A34 -0.01368 -0.00580 -0.00004 0.69273 61 A35 0.02153 -0.02732 -0.00068 0.88654 62 A36 0.01773 0.03089 -0.00008 0.95161 63 A37 -0.04965 0.01049 -0.00037 1.01861 64 A38 0.07454 0.01900 0.000001000.00000 65 A39 0.06170 0.00372 0.000001000.00000 66 A40 0.05243 -0.02586 0.000001000.00000 67 A41 0.05818 0.00135 0.000001000.00000 68 A42 0.08051 0.02508 0.000001000.00000 69 A43 -0.35755 -0.02668 0.000001000.00000 70 A44 -0.01380 -0.00431 0.000001000.00000 71 A45 0.02507 0.01004 0.000001000.00000 72 A46 -0.01132 -0.00571 0.000001000.00000 73 A47 0.00257 -0.00647 0.000001000.00000 74 A48 0.00553 0.00253 0.000001000.00000 75 A49 -0.00811 0.00395 0.000001000.00000 76 A50 0.00699 -0.02458 0.000001000.00000 77 A51 -0.01065 0.03778 0.000001000.00000 78 D1 0.03534 -0.00644 0.000001000.00000 79 D2 0.00458 0.00339 0.000001000.00000 80 D3 -0.02972 0.00652 0.000001000.00000 81 D4 0.03732 0.00652 0.000001000.00000 82 D5 0.00655 0.01635 0.000001000.00000 83 D6 -0.02774 0.01949 0.000001000.00000 84 D7 0.00927 -0.00764 0.000001000.00000 85 D8 -0.02150 0.00219 0.000001000.00000 86 D9 -0.05580 0.00532 0.000001000.00000 87 D10 -0.01161 -0.00829 0.000001000.00000 88 D11 0.05602 -0.10050 0.000001000.00000 89 D12 -0.05995 0.06496 0.000001000.00000 90 D13 -0.05097 0.07833 0.000001000.00000 91 D14 0.01667 -0.01387 0.000001000.00000 92 D15 -0.09930 0.15159 0.000001000.00000 93 D16 0.03337 -0.05700 0.000001000.00000 94 D17 0.10101 -0.14920 0.000001000.00000 95 D18 -0.01497 0.01625 0.000001000.00000 96 D19 -0.01329 0.00182 0.000001000.00000 97 D20 -0.03134 0.01077 0.000001000.00000 98 D21 0.01138 0.01246 0.000001000.00000 99 D22 -0.00667 0.02141 0.000001000.00000 100 D23 0.07987 -0.12576 0.000001000.00000 101 D24 0.06182 -0.11681 0.000001000.00000 102 D25 -0.03168 0.03931 0.000001000.00000 103 D26 0.00394 0.06098 0.000001000.00000 104 D27 -0.01425 -0.03669 0.000001000.00000 105 D28 0.02137 -0.01502 0.000001000.00000 106 D29 -0.03483 0.12545 0.000001000.00000 107 D30 0.00079 0.14712 0.000001000.00000 108 D31 -0.03556 -0.01101 0.000001000.00000 109 D32 0.14359 0.00764 0.000001000.00000 110 D33 -0.21913 -0.03641 0.000001000.00000 111 D34 -0.01888 -0.11756 0.000001000.00000 112 D35 0.16027 -0.09891 0.000001000.00000 113 D36 -0.20244 -0.14296 0.000001000.00000 114 D37 -0.03923 0.03591 0.000001000.00000 115 D38 0.13992 0.05457 0.000001000.00000 116 D39 -0.22280 0.01051 0.000001000.00000 117 D40 -0.00332 0.01793 0.000001000.00000 118 D41 -0.00520 0.00806 0.000001000.00000 119 D42 0.01404 0.00378 0.000001000.00000 120 D43 -0.00217 0.03705 0.000001000.00000 121 D44 -0.00404 0.02718 0.000001000.00000 122 D45 0.01519 0.02290 0.000001000.00000 123 D46 0.01529 0.00638 0.000001000.00000 124 D47 0.01342 -0.00349 0.000001000.00000 125 D48 0.03265 -0.00777 0.000001000.00000 126 D49 0.07198 -0.04065 0.000001000.00000 127 D50 0.08398 -0.03071 0.000001000.00000 128 D51 -0.00782 0.03423 0.000001000.00000 129 D52 0.00418 0.04418 0.000001000.00000 130 D53 0.08982 -0.12349 0.000001000.00000 131 D54 0.10182 -0.11354 0.000001000.00000 132 D55 -0.09745 0.01331 0.000001000.00000 133 D56 -0.09774 -0.00563 0.000001000.00000 134 D57 -0.09813 0.04369 0.000001000.00000 135 D58 -0.10315 0.10872 0.000001000.00000 136 D59 -0.10344 0.08978 0.000001000.00000 137 D60 -0.10384 0.13910 0.000001000.00000 138 D61 -0.00942 -0.05180 0.000001000.00000 139 D62 -0.00972 -0.07074 0.000001000.00000 140 D63 -0.01011 -0.02142 0.000001000.00000 141 D64 0.01399 -0.04002 0.000001000.00000 142 D65 0.01979 -0.05594 0.000001000.00000 143 D66 -0.08105 0.00695 0.000001000.00000 144 D67 -0.07525 -0.00897 0.000001000.00000 145 D68 -0.09339 0.12027 0.000001000.00000 146 D69 -0.08759 0.10435 0.000001000.00000 147 D70 -0.01226 -0.02407 0.000001000.00000 148 D71 -0.02264 -0.03971 0.000001000.00000 149 D72 0.01937 0.00079 0.000001000.00000 150 D73 0.00899 -0.01485 0.000001000.00000 151 D74 -0.04096 0.05033 0.000001000.00000 152 D75 -0.02679 0.02691 0.000001000.00000 153 D76 0.00028 0.00739 0.000001000.00000 154 D77 0.05485 -0.01955 0.000001000.00000 155 D78 -0.12582 -0.03943 0.000001000.00000 156 D79 0.22605 -0.02251 0.000001000.00000 157 D80 0.06183 0.00276 0.000001000.00000 158 D81 -0.11884 -0.01711 0.000001000.00000 159 D82 0.23303 -0.00019 0.000001000.00000 160 D83 0.05586 0.00804 0.000001000.00000 161 D84 -0.12481 -0.01184 0.000001000.00000 162 D85 0.22706 0.00508 0.000001000.00000 163 D86 0.10155 -0.09528 0.000001000.00000 164 D87 -0.00258 -0.03792 0.000001000.00000 165 D88 0.01161 -0.04502 0.000001000.00000 166 D89 0.02054 -0.02968 0.000001000.00000 167 D90 0.00154 -0.02026 0.000001000.00000 168 D91 -0.00695 0.04808 0.000001000.00000 169 D92 -0.01151 0.06064 0.000001000.00000 RFO step: Lambda0=1.566748431D-07 Lambda=-2.50133464D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241596 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09623 0.00013 0.00000 0.00016 0.00016 4.09639 R2 2.66454 0.00001 0.00000 0.00006 0.00006 2.66459 R3 2.06493 -0.00004 0.00000 -0.00008 -0.00008 2.06484 R4 2.81305 -0.00008 0.00000 -0.00030 -0.00030 2.81275 R5 2.63524 -0.00010 0.00000 0.00001 0.00001 2.63524 R6 2.08300 0.00002 0.00000 0.00002 0.00002 2.08302 R7 2.81531 0.00007 0.00000 0.00024 0.00024 2.81555 R8 4.10827 0.00008 0.00000 -0.00083 -0.00083 4.10745 R9 2.63454 -0.00005 0.00000 0.00002 0.00002 2.63456 R10 2.08287 0.00001 0.00000 0.00002 0.00002 2.08289 R11 2.81473 0.00009 0.00000 0.00017 0.00017 2.81490 R12 2.06447 -0.00001 0.00000 0.00004 0.00004 2.06451 R13 2.81195 -0.00013 0.00000 -0.00017 -0.00017 2.81178 R14 2.07778 -0.00003 0.00000 -0.00005 -0.00005 2.07773 R15 2.63963 0.00004 0.00000 -0.00015 -0.00015 2.63948 R16 2.07783 -0.00003 0.00000 -0.00009 -0.00009 2.07775 R17 2.12815 0.00003 0.00000 0.00010 0.00010 2.12825 R18 2.12415 0.00000 0.00000 0.00000 0.00000 2.12415 R19 2.87618 0.00000 0.00000 0.00048 0.00048 2.87667 R20 7.87045 -0.00004 0.00000 0.01894 0.01893 7.88939 R21 2.12386 0.00010 0.00000 0.00023 0.00023 2.12409 R22 2.12759 0.00017 0.00000 0.00007 0.00007 2.12765 R23 2.66333 0.00000 0.00000 0.00005 0.00005 2.66338 R24 2.30706 -0.00060 0.00000 -0.00051 -0.00051 2.30656 R25 2.66423 -0.00003 0.00000 -0.00003 -0.00003 2.66420 R26 2.30680 -0.00039 0.00000 -0.00037 -0.00037 2.30643 A1 1.87693 -0.00006 0.00000 -0.00053 -0.00053 1.87640 A2 1.56572 -0.00001 0.00000 0.00028 0.00028 1.56600 A3 1.73860 0.00002 0.00000 -0.00110 -0.00110 1.73751 A4 2.19811 0.00001 0.00000 0.00012 0.00012 2.19823 A5 1.86661 0.00005 0.00000 0.00038 0.00038 1.86700 A6 2.10094 -0.00004 0.00000 0.00013 0.00013 2.10106 A7 1.61974 0.00001 0.00000 -0.00072 -0.00072 1.61901 A8 1.70363 -0.00003 0.00000 -0.00038 -0.00038 1.70324 A9 1.74309 -0.00002 0.00000 0.00035 0.00036 1.74344 A10 2.10238 0.00001 0.00000 0.00006 0.00006 2.10244 A11 2.08861 -0.00004 0.00000 0.00017 0.00017 2.08879 A12 2.02161 0.00004 0.00000 0.00007 0.00007 2.02168 A13 1.61718 -0.00004 0.00000 0.00070 0.00070 1.61788 A14 1.70307 0.00001 0.00000 -0.00038 -0.00038 1.70270 A15 1.73966 0.00004 0.00000 0.00000 0.00000 1.73965 A16 2.10290 0.00000 0.00000 0.00003 0.00003 2.10293 A17 2.09015 0.00001 0.00000 -0.00029 -0.00029 2.08986 A18 2.02213 -0.00002 0.00000 0.00013 0.00013 2.02226 A19 1.87330 0.00005 0.00000 0.00060 0.00060 1.87390 A20 2.19967 -0.00001 0.00000 -0.00011 -0.00011 2.19956 A21 1.86779 -0.00002 0.00000 -0.00026 -0.00026 1.86753 A22 1.56177 0.00000 0.00000 -0.00029 -0.00029 1.56149 A23 1.73765 0.00000 0.00000 0.00130 0.00130 1.73895 A24 2.10268 0.00000 0.00000 -0.00039 -0.00039 2.10229 A25 2.10772 0.00001 0.00000 -0.00004 -0.00004 2.10768 A26 2.06138 0.00001 0.00000 0.00008 0.00008 2.06146 A27 2.10148 -0.00002 0.00000 -0.00007 -0.00007 2.10141 A28 2.06160 0.00003 0.00000 0.00003 0.00003 2.06164 A29 2.10762 0.00000 0.00000 0.00011 0.00011 2.10773 A30 2.10125 -0.00003 0.00000 0.00002 0.00002 2.10126 A31 1.87370 0.00002 0.00000 -0.00025 -0.00025 1.87345 A32 1.92377 0.00001 0.00000 0.00016 0.00017 1.92394 A33 1.98200 -0.00010 0.00000 -0.00031 -0.00032 1.98169 A34 1.85445 -0.00001 0.00000 0.00003 0.00003 1.85448 A35 1.90439 0.00005 0.00000 0.00018 0.00018 1.90457 A36 1.92049 0.00004 0.00000 0.00020 0.00020 1.92069 A37 1.58713 -0.00004 0.00000 -0.00344 -0.00344 1.58370 A38 1.98059 0.00010 0.00000 0.00012 0.00012 1.98070 A39 1.92420 -0.00001 0.00000 -0.00017 -0.00017 1.92403 A40 1.87271 0.00001 0.00000 0.00020 0.00020 1.87292 A41 1.92059 -0.00005 0.00000 0.00006 0.00006 1.92064 A42 1.90673 -0.00012 0.00000 -0.00035 -0.00035 1.90638 A43 1.85405 0.00007 0.00000 0.00015 0.00015 1.85420 A44 1.90370 -0.00008 0.00000 -0.00032 -0.00032 1.90338 A45 2.35284 0.00004 0.00000 0.00008 0.00008 2.35292 A46 2.02664 0.00004 0.00000 0.00024 0.00024 2.02688 A47 1.90321 0.00000 0.00000 0.00005 0.00005 1.90326 A48 2.35409 -0.00004 0.00000 -0.00010 -0.00010 2.35398 A49 2.02589 0.00004 0.00000 0.00005 0.00005 2.02594 A50 1.88332 0.00004 0.00000 0.00015 0.00015 1.88346 A51 0.69193 0.00007 0.00000 -0.00170 -0.00170 0.69023 D1 -1.03424 0.00003 0.00000 -0.00326 -0.00326 -1.03750 D2 3.13299 0.00002 0.00000 -0.00314 -0.00314 3.12985 D3 1.07354 -0.00001 0.00000 -0.00319 -0.00319 1.07035 D4 1.19767 0.00002 0.00000 -0.00316 -0.00316 1.19452 D5 -0.91829 0.00001 0.00000 -0.00303 -0.00303 -0.92132 D6 -2.97773 -0.00003 0.00000 -0.00309 -0.00309 -2.98082 D7 -2.97720 -0.00002 0.00000 -0.00308 -0.00308 -2.98028 D8 1.19002 -0.00003 0.00000 -0.00295 -0.00295 1.18707 D9 -0.86942 -0.00007 0.00000 -0.00301 -0.00301 -0.87243 D10 -0.00215 -0.00003 0.00000 0.00378 0.00378 0.00163 D11 1.78566 0.00001 0.00000 0.00384 0.00384 1.78950 D12 -1.85409 -0.00004 0.00000 0.00218 0.00218 -1.85191 D13 -1.79740 0.00003 0.00000 0.00379 0.00379 -1.79361 D14 -0.00958 0.00007 0.00000 0.00385 0.00385 -0.00574 D15 2.63385 0.00002 0.00000 0.00219 0.00219 2.63603 D16 1.85186 -0.00001 0.00000 0.00249 0.00249 1.85435 D17 -2.64351 0.00004 0.00000 0.00255 0.00255 -2.64096 D18 -0.00008 -0.00001 0.00000 0.00089 0.00089 0.00081 D19 1.94136 -0.00002 0.00000 -0.00164 -0.00164 1.93972 D20 -1.20313 -0.00002 0.00000 -0.00195 -0.00195 -1.20508 D21 -0.00971 0.00002 0.00000 -0.00074 -0.00074 -0.01045 D22 3.12899 0.00002 0.00000 -0.00105 -0.00105 3.12794 D23 -2.67758 -0.00003 0.00000 -0.00194 -0.00194 -2.67952 D24 0.46111 -0.00003 0.00000 -0.00225 -0.00225 0.45886 D25 -1.77554 0.00001 0.00000 0.00058 0.00058 -1.77496 D26 1.19682 0.00002 0.00000 0.00039 0.00039 1.19721 D27 -0.02109 -0.00001 0.00000 -0.00030 -0.00030 -0.02139 D28 2.95127 -0.00001 0.00000 -0.00049 -0.00049 2.95079 D29 2.70944 0.00004 0.00000 0.00057 0.00057 2.71001 D30 -0.60138 0.00004 0.00000 0.00038 0.00038 -0.60100 D31 -1.14939 -0.00003 0.00000 -0.00139 -0.00139 -1.15078 D32 1.01397 -0.00003 0.00000 -0.00136 -0.00136 1.01261 D33 3.02582 0.00005 0.00000 -0.00116 -0.00116 3.02466 D34 0.57833 -0.00005 0.00000 -0.00198 -0.00198 0.57635 D35 2.74169 -0.00004 0.00000 -0.00195 -0.00195 2.73974 D36 -1.52965 0.00004 0.00000 -0.00175 -0.00175 -1.53140 D37 -2.95595 -0.00001 0.00000 -0.00116 -0.00116 -2.95711 D38 -0.79259 0.00000 0.00000 -0.00113 -0.00113 -0.79372 D39 1.21926 0.00008 0.00000 -0.00093 -0.00093 1.21833 D40 1.03819 0.00000 0.00000 -0.00338 -0.00338 1.03481 D41 -1.19299 -0.00001 0.00000 -0.00329 -0.00329 -1.19629 D42 2.98095 0.00000 0.00000 -0.00296 -0.00296 2.97799 D43 -3.12905 0.00000 0.00000 -0.00327 -0.00328 -3.13232 D44 0.92296 -0.00001 0.00000 -0.00319 -0.00319 0.91977 D45 -1.18628 -0.00001 0.00000 -0.00286 -0.00286 -1.18914 D46 -1.07004 -0.00001 0.00000 -0.00324 -0.00324 -1.07328 D47 2.98196 -0.00002 0.00000 -0.00315 -0.00315 2.97881 D48 0.87272 -0.00001 0.00000 -0.00282 -0.00282 0.86990 D49 -1.19621 0.00000 0.00000 0.00048 0.00048 -1.19573 D50 1.77540 0.00002 0.00000 0.00152 0.00152 1.77692 D51 -2.94855 0.00002 0.00000 0.00050 0.00050 -2.94805 D52 0.02306 0.00003 0.00000 0.00153 0.00153 0.02460 D53 0.59673 0.00003 0.00000 0.00084 0.00084 0.59758 D54 -2.71484 0.00004 0.00000 0.00188 0.00188 -2.71296 D55 -3.02178 -0.00002 0.00000 -0.00172 -0.00172 -3.02350 D56 -1.00914 -0.00002 0.00000 -0.00174 -0.00174 -1.01088 D57 1.15480 -0.00004 0.00000 -0.00158 -0.00158 1.15322 D58 1.53837 0.00000 0.00000 -0.00246 -0.00246 1.53591 D59 -2.73217 0.00000 0.00000 -0.00248 -0.00248 -2.73465 D60 -0.56823 -0.00002 0.00000 -0.00233 -0.00233 -0.57056 D61 -1.21756 0.00000 0.00000 -0.00211 -0.00211 -1.21967 D62 0.79509 0.00000 0.00000 -0.00213 -0.00213 0.79295 D63 2.95903 -0.00002 0.00000 -0.00198 -0.00198 2.95705 D64 0.00984 0.00001 0.00000 -0.00076 -0.00076 0.00908 D65 -3.13026 0.00006 0.00000 0.00035 0.00035 -3.12991 D66 -1.93726 -0.00004 0.00000 -0.00185 -0.00185 -1.93911 D67 1.20583 0.00001 0.00000 -0.00074 -0.00074 1.20509 D68 2.68652 -0.00004 0.00000 -0.00221 -0.00221 2.68431 D69 -0.45357 0.00001 0.00000 -0.00110 -0.00110 -0.45468 D70 0.00085 0.00001 0.00000 0.00021 0.00021 0.00106 D71 -2.97141 -0.00001 0.00000 -0.00083 -0.00083 -2.97224 D72 2.97384 0.00001 0.00000 0.00003 0.00003 2.97387 D73 0.00158 -0.00001 0.00000 -0.00101 -0.00101 0.00057 D74 1.67124 -0.00012 0.00000 -0.00124 -0.00124 1.67000 D75 -2.58721 -0.00010 0.00000 -0.00144 -0.00144 -2.58864 D76 -0.52786 -0.00002 0.00000 -0.00110 -0.00110 -0.52895 D77 -0.00614 0.00003 0.00000 0.00274 0.00274 -0.00339 D78 -2.17146 0.00001 0.00000 0.00284 0.00284 -2.16862 D79 2.08256 0.00003 0.00000 0.00283 0.00283 2.08539 D80 -2.09537 0.00004 0.00000 0.00313 0.00313 -2.09223 D81 2.02250 0.00001 0.00000 0.00323 0.00323 2.02572 D82 -0.00667 0.00003 0.00000 0.00322 0.00322 -0.00345 D83 2.15959 0.00000 0.00000 0.00288 0.00288 2.16247 D84 -0.00574 -0.00002 0.00000 0.00297 0.00297 -0.00276 D85 -2.03490 0.00000 0.00000 0.00297 0.00297 -2.03193 D86 -1.41299 0.00003 0.00000 -0.00033 -0.00033 -1.41332 D87 0.01586 -0.00001 0.00000 0.00026 0.00026 0.01612 D88 -3.12344 -0.00001 0.00000 0.00051 0.00051 -3.12293 D89 2.02918 0.00002 0.00000 0.00054 0.00054 2.02971 D90 -1.11547 0.00002 0.00000 0.00021 0.00021 -1.11526 D91 -0.01591 0.00000 0.00000 0.00029 0.00029 -0.01562 D92 3.12451 -0.00003 0.00000 -0.00059 -0.00059 3.12392 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.012141 0.001800 NO RMS Displacement 0.002416 0.001200 NO Predicted change in Energy=-1.172263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285260 -0.680317 0.699588 2 6 0 0.618525 0.128262 2.496351 3 6 0 1.254525 1.791538 0.452176 4 6 0 0.042164 0.183527 -0.365672 5 1 0 0.179307 -1.647234 0.907368 6 1 0 0.807641 0.006194 -1.124707 7 6 0 1.905225 0.053307 1.963953 8 1 0 2.586166 -0.760713 2.251300 9 6 0 2.232485 0.909872 0.910334 10 1 0 3.173958 0.777838 0.357984 11 1 0 1.402237 2.352728 -0.484912 12 1 0 0.258856 -0.641045 3.199091 13 6 0 0.278583 2.376896 1.413296 14 1 0 0.739605 3.316368 1.829497 15 1 0 -0.654319 2.696534 0.873835 16 6 0 -0.076878 1.444272 2.562711 17 1 0 -1.189946 1.294102 2.606882 18 1 0 0.214389 1.928352 3.536617 19 6 0 -1.720487 -0.450323 1.020035 20 6 0 -1.190176 0.946792 -0.701385 21 8 0 -2.229153 0.546716 0.163543 22 8 0 -2.508476 -0.921199 1.824497 23 8 0 -1.476980 1.799775 -1.525890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167714 0.000000 3 C 2.922708 2.711021 0.000000 4 C 1.410041 2.920004 2.173567 0.000000 5 H 1.092667 2.422842 3.631590 2.234083 0.000000 6 H 2.234677 3.628047 2.423576 1.092490 2.694059 7 C 2.633448 1.394511 2.393810 2.985818 2.643294 8 H 3.264867 2.173002 3.394716 3.769891 2.895694 9 C 2.985323 2.393999 1.394148 2.636907 3.279381 10 H 3.769496 3.394819 2.172713 3.268795 3.892394 11 H 3.667432 3.801366 1.102219 2.563094 4.408367 12 H 2.558343 1.102288 3.801889 3.665299 2.504144 13 C 3.189648 2.518913 1.489583 2.833988 4.057023 14 H 4.277912 3.259352 2.118315 3.888429 5.079527 15 H 3.401425 3.293738 2.154182 2.887329 4.423164 16 C 2.833466 1.489923 2.519442 3.190467 3.516134 17 H 2.890426 2.154523 3.296307 3.404049 3.662603 18 H 3.886327 2.117972 3.257972 4.278077 4.438355 19 C 1.488443 2.825818 3.768170 2.329998 2.248223 20 C 2.330040 3.763895 2.832113 1.487930 3.345525 21 O 2.360440 3.704911 3.710648 2.360266 3.341762 22 O 2.503225 3.366139 4.837601 3.538789 2.931285 23 O 3.538899 4.833582 3.372526 2.503229 4.532758 6 7 8 9 10 6 H 0.000000 7 C 3.278221 0.000000 8 H 3.892136 1.099490 0.000000 9 C 2.643522 1.396752 2.171205 0.000000 10 H 2.897113 2.171121 2.509439 1.099498 0.000000 11 H 2.503819 3.396657 4.310691 2.172063 2.515899 12 H 4.406281 2.172146 2.515751 3.396905 4.310793 13 C 3.513060 2.889334 3.983940 2.494567 3.471868 14 H 4.437252 3.467609 4.495586 2.977377 3.812552 15 H 3.656423 3.837482 4.934644 3.395163 4.313143 16 C 4.055551 2.494399 3.471417 2.889479 3.984080 17 H 4.424231 3.396029 4.313668 3.839133 4.936368 18 H 5.076868 2.974557 3.808994 3.465166 4.492932 19 C 3.346604 3.780266 4.489946 4.181884 5.089429 20 C 2.248377 4.181369 5.088682 3.783333 4.494048 21 O 3.342734 4.536299 5.408826 4.538259 5.411546 22 O 4.533706 4.522153 5.115007 5.163839 6.109619 23 O 2.932128 5.164152 6.110026 4.526284 5.120992 11 12 13 14 15 11 H 0.000000 12 H 4.882815 0.000000 13 C 2.205987 3.506768 0.000000 14 H 2.593101 4.215214 1.126220 0.000000 15 H 2.488738 4.168950 1.124052 1.800141 0.000000 16 C 3.507290 2.205957 1.522266 2.170021 2.180345 17 H 4.171247 2.488882 2.180291 2.901216 2.292851 18 H 4.214710 2.591853 2.171130 2.262012 2.904336 19 C 4.457956 2.949993 3.484839 4.571131 3.325778 20 C 2.957046 4.453609 2.945221 3.967909 2.414551 21 O 4.107210 4.100673 3.346667 4.388610 2.757958 22 O 5.598719 3.102599 4.337536 5.339197 4.174883 23 O 3.111155 5.594298 3.471870 4.297898 2.690656 16 17 18 19 20 16 C 0.000000 17 H 1.124021 0.000000 18 H 1.125905 1.799677 0.000000 19 C 2.944621 2.417142 3.966740 0.000000 20 C 3.484429 3.326448 4.571316 2.279572 0.000000 21 O 3.345729 2.758340 4.388331 1.409400 1.409835 22 O 3.471755 2.694106 4.297126 1.220577 3.406961 23 O 4.336280 4.173476 5.339124 3.406460 1.220510 21 22 23 21 O 0.000000 22 O 2.234181 0.000000 23 O 2.233854 4.437654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291820 0.705000 -1.099265 2 6 0 -1.367444 1.355615 0.134642 3 6 0 -1.374260 -1.355398 0.134088 4 6 0 0.292333 -0.705040 -1.100375 5 1 0 -0.064934 1.346975 -1.908287 6 1 0 -0.068184 -1.347082 -1.907435 7 6 0 -2.305255 0.700823 -0.663115 8 1 0 -2.912546 1.258839 -1.390229 9 6 0 -2.308161 -0.695926 -0.663768 10 1 0 -2.917410 -1.250595 -1.391816 11 1 0 -1.216961 -2.441319 0.029589 12 1 0 -1.207792 2.441487 0.032501 13 6 0 -0.966330 -0.762157 1.438127 14 1 0 -1.691883 -1.131211 2.216422 15 1 0 0.044492 -1.148777 1.741867 16 6 0 -0.964840 0.760108 1.439691 17 1 0 0.045879 1.144068 1.747012 18 1 0 -1.691690 1.130801 2.215538 19 6 0 1.425345 1.139195 -0.237837 20 6 0 1.424904 -1.140377 -0.239155 21 8 0 2.077453 -0.000744 0.273731 22 8 0 1.886068 2.218309 0.098402 23 8 0 1.885523 -2.219345 0.097448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200556 0.8808567 0.6753982 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5579555020 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001083 0.000063 0.000992 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504182106000E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 -0.000138761 -0.000104289 -0.000211351 2 6 0.000168411 0.000087892 0.000205351 3 6 -0.000055033 -0.000054064 -0.000009216 4 6 0.000130588 0.000043424 0.000102584 5 1 0.000015748 0.000026145 0.000040010 6 1 -0.000041001 -0.000041344 -0.000031782 7 6 -0.000084206 -0.000046046 0.000061504 8 1 0.000001338 0.000000660 -0.000011695 9 6 0.000008456 0.000069001 -0.000054389 10 1 0.000006751 0.000002766 0.000011081 11 1 -0.000002948 0.000002272 0.000002014 12 1 -0.000023063 -0.000022383 -0.000029404 13 6 -0.000060067 0.000112938 0.000247203 14 1 0.000037340 -0.000019415 -0.000027838 15 1 -0.000015682 -0.000028861 0.000039947 16 6 -0.000035888 -0.000169967 -0.000294024 17 1 -0.000015072 0.000007841 -0.000084563 18 1 0.000116750 0.000137367 0.000048846 19 6 -0.000007717 -0.000121431 0.000089714 20 6 -0.000026614 -0.000000664 0.000044844 21 8 -0.000004030 0.000021051 -0.000010802 22 8 0.000024704 0.000073475 -0.000072054 23 8 -0.000000005 0.000023634 -0.000055980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294024 RMS 0.000085227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173152 RMS 0.000032018 Search for a saddle point. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 52 54 57 58 59 60 61 62 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08379 0.00083 0.00431 0.00680 0.01164 Eigenvalues --- 0.01413 0.01611 0.02116 0.02200 0.02531 Eigenvalues --- 0.02616 0.02928 0.03208 0.03607 0.03868 Eigenvalues --- 0.04562 0.04690 0.04987 0.05390 0.05963 Eigenvalues --- 0.06586 0.06997 0.07006 0.07388 0.07503 Eigenvalues --- 0.07888 0.08332 0.10110 0.10472 0.11029 Eigenvalues --- 0.11249 0.11821 0.13084 0.15323 0.15656 Eigenvalues --- 0.15738 0.16169 0.20435 0.23050 0.25207 Eigenvalues --- 0.28486 0.31227 0.32087 0.33515 0.33717 Eigenvalues --- 0.34261 0.34320 0.34356 0.34467 0.34619 Eigenvalues --- 0.35366 0.35793 0.35831 0.36997 0.39199 Eigenvalues --- 0.40464 0.44530 0.52347 0.55309 0.69262 Eigenvalues --- 0.88863 0.94879 1.021611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D15 D17 D30 1 0.53420 0.51773 0.15402 -0.14820 0.14571 D36 R2 D60 D23 D29 1 -0.14231 -0.14001 0.13577 -0.12960 0.12343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15707 0.51773 0.00008 -0.08379 2 R2 -0.01401 -0.14001 0.00001 0.00083 3 R3 0.00858 -0.00227 0.00001 0.00431 4 R4 -0.00892 0.03582 0.00000 0.00680 5 R5 0.04967 -0.09459 0.00001 0.01164 6 R6 0.00664 -0.00497 0.00000 0.01413 7 R7 -0.00241 -0.01484 0.00001 0.01611 8 R8 -0.14015 0.53420 0.00002 0.02116 9 R9 0.03171 -0.10284 -0.00001 0.02200 10 R10 0.00665 -0.00173 -0.00001 0.02531 11 R11 0.02330 -0.00915 0.00000 0.02616 12 R12 0.00861 -0.00737 -0.00001 0.02928 13 R13 0.00046 0.03064 -0.00001 0.03208 14 R14 0.00130 -0.00149 0.00000 0.03607 15 R15 -0.02505 0.10222 -0.00001 0.03868 16 R16 0.00130 0.00461 -0.00002 0.04562 17 R17 0.00367 -0.00113 0.00000 0.04690 18 R18 0.00992 0.00638 -0.00002 0.04987 19 R19 -0.01263 -0.00384 0.00001 0.05390 20 R20 0.38127 0.04003 0.00000 0.05963 21 R21 0.00396 0.00463 -0.00001 0.06586 22 R22 0.00404 -0.00015 -0.00001 0.06997 23 R23 -0.00884 -0.00149 0.00002 0.07006 24 R24 -0.01152 -0.03959 -0.00001 0.07388 25 R25 -0.01142 0.02034 0.00000 0.07503 26 R26 -0.00368 0.02322 -0.00003 0.07888 27 A1 -0.04573 0.00244 0.00000 0.08332 28 A2 0.06174 -0.08338 -0.00001 0.10110 29 A3 0.05001 -0.05181 0.00002 0.10472 30 A4 -0.01077 0.04252 -0.00003 0.11029 31 A5 0.01815 0.01929 -0.00001 0.11249 32 A6 -0.04390 0.00672 -0.00005 0.11821 33 A7 0.03112 -0.07730 0.00004 0.13084 34 A8 -0.00450 -0.02687 0.00003 0.15323 35 A9 -0.00216 -0.03820 0.00002 0.15656 36 A10 0.02518 0.00797 -0.00008 0.15738 37 A11 -0.07002 0.03612 -0.00002 0.16169 38 A12 0.03453 0.01274 0.00002 0.20435 39 A13 -0.00003 -0.06648 0.00001 0.23050 40 A14 0.06918 -0.03661 -0.00004 0.25207 41 A15 0.01865 -0.04083 -0.00002 0.28486 42 A16 -0.00806 0.03590 -0.00002 0.31227 43 A17 -0.02097 0.03165 0.00000 0.32087 44 A18 -0.00506 -0.01048 0.00001 0.33515 45 A19 0.08477 -0.02433 0.00000 0.33717 46 A20 -0.01867 0.03997 0.00000 0.34261 47 A21 -0.01405 0.01678 0.00000 0.34320 48 A22 0.00574 -0.06864 0.00000 0.34356 49 A23 0.01729 -0.06251 0.00000 0.34467 50 A24 -0.02149 0.02210 -0.00001 0.34619 51 A25 -0.02613 0.01080 0.00002 0.35366 52 A26 0.01924 0.01466 0.00001 0.35793 53 A27 0.01205 -0.02178 0.00000 0.35831 54 A28 -0.00338 0.01990 0.00003 0.36997 55 A29 -0.00528 0.01972 0.00001 0.39199 56 A30 0.01031 -0.03709 0.00003 0.40464 57 A31 0.00985 -0.01498 0.00003 0.44530 58 A32 0.02012 -0.00762 -0.00002 0.52347 59 A33 -0.05341 0.02136 0.00003 0.55309 60 A34 -0.01368 -0.00561 0.00001 0.69262 61 A35 0.02154 -0.02909 -0.00016 0.88863 62 A36 0.01783 0.03239 -0.00034 0.94879 63 A37 -0.04930 0.00542 0.00003 1.02161 64 A38 0.07457 0.01845 0.000001000.00000 65 A39 0.06184 0.00351 0.000001000.00000 66 A40 0.05262 -0.02596 0.000001000.00000 67 A41 0.05833 0.00217 0.000001000.00000 68 A42 0.08067 0.02474 0.000001000.00000 69 A43 -0.35828 -0.02629 0.000001000.00000 70 A44 -0.01374 -0.00429 0.000001000.00000 71 A45 0.02501 0.00983 0.000001000.00000 72 A46 -0.01132 -0.00553 0.000001000.00000 73 A47 0.00263 -0.00630 0.000001000.00000 74 A48 0.00549 0.00279 0.000001000.00000 75 A49 -0.00814 0.00354 0.000001000.00000 76 A50 0.00698 -0.02475 0.000001000.00000 77 A51 -0.01061 0.03644 0.000001000.00000 78 D1 0.03562 -0.00767 0.000001000.00000 79 D2 0.00485 0.00221 0.000001000.00000 80 D3 -0.02947 0.00543 0.000001000.00000 81 D4 0.03754 0.00563 0.000001000.00000 82 D5 0.00676 0.01551 0.000001000.00000 83 D6 -0.02755 0.01873 0.000001000.00000 84 D7 0.00948 -0.00853 0.000001000.00000 85 D8 -0.02130 0.00135 0.000001000.00000 86 D9 -0.05561 0.00457 0.000001000.00000 87 D10 -0.01179 -0.00728 0.000001000.00000 88 D11 0.05583 -0.09893 0.000001000.00000 89 D12 -0.06012 0.06604 0.000001000.00000 90 D13 -0.05124 0.08070 0.000001000.00000 91 D14 0.01638 -0.01094 0.000001000.00000 92 D15 -0.09956 0.15402 0.000001000.00000 93 D16 0.03335 -0.05656 0.000001000.00000 94 D17 0.10097 -0.14820 0.000001000.00000 95 D18 -0.01497 0.01676 0.000001000.00000 96 D19 -0.01310 -0.00135 0.000001000.00000 97 D20 -0.03111 0.00624 0.000001000.00000 98 D21 0.01139 0.01065 0.000001000.00000 99 D22 -0.00662 0.01824 0.000001000.00000 100 D23 0.08019 -0.12960 0.000001000.00000 101 D24 0.06218 -0.12202 0.000001000.00000 102 D25 -0.03179 0.03939 0.000001000.00000 103 D26 0.00387 0.06167 0.000001000.00000 104 D27 -0.01419 -0.03773 0.000001000.00000 105 D28 0.02147 -0.01545 0.000001000.00000 106 D29 -0.03512 0.12343 0.000001000.00000 107 D30 0.00055 0.14571 0.000001000.00000 108 D31 -0.03531 -0.01295 0.000001000.00000 109 D32 0.14417 0.00622 0.000001000.00000 110 D33 -0.21925 -0.03752 0.000001000.00000 111 D34 -0.01850 -0.11774 0.000001000.00000 112 D35 0.16097 -0.09857 0.000001000.00000 113 D36 -0.20244 -0.14231 0.000001000.00000 114 D37 -0.03917 0.03479 0.000001000.00000 115 D38 0.14030 0.05396 0.000001000.00000 116 D39 -0.22311 0.01022 0.000001000.00000 117 D40 -0.00315 0.01700 0.000001000.00000 118 D41 -0.00493 0.00643 0.000001000.00000 119 D42 0.01429 0.00277 0.000001000.00000 120 D43 -0.00198 0.03636 0.000001000.00000 121 D44 -0.00377 0.02579 0.000001000.00000 122 D45 0.01545 0.02213 0.000001000.00000 123 D46 0.01547 0.00596 0.000001000.00000 124 D47 0.01368 -0.00461 0.000001000.00000 125 D48 0.03290 -0.00827 0.000001000.00000 126 D49 0.07186 -0.04004 0.000001000.00000 127 D50 0.08383 -0.02683 0.000001000.00000 128 D51 -0.00788 0.03761 0.000001000.00000 129 D52 0.00409 0.05081 0.000001000.00000 130 D53 0.08984 -0.12165 0.000001000.00000 131 D54 0.10181 -0.10844 0.000001000.00000 132 D55 -0.09715 0.00724 0.000001000.00000 133 D56 -0.09744 -0.01170 0.000001000.00000 134 D57 -0.09781 0.04084 0.000001000.00000 135 D58 -0.10292 0.10217 0.000001000.00000 136 D59 -0.10321 0.08323 0.000001000.00000 137 D60 -0.10358 0.13577 0.000001000.00000 138 D61 -0.00911 -0.05986 0.000001000.00000 139 D62 -0.00939 -0.07880 0.000001000.00000 140 D63 -0.00977 -0.02626 0.000001000.00000 141 D64 0.01399 -0.03908 0.000001000.00000 142 D65 0.01974 -0.05222 0.000001000.00000 143 D66 -0.08091 0.00709 0.000001000.00000 144 D67 -0.07516 -0.00605 0.000001000.00000 145 D68 -0.09337 0.12108 0.000001000.00000 146 D69 -0.08762 0.10795 0.000001000.00000 147 D70 -0.01225 -0.02355 0.000001000.00000 148 D71 -0.02262 -0.04239 0.000001000.00000 149 D72 0.01942 0.00193 0.000001000.00000 150 D73 0.00905 -0.01692 0.000001000.00000 151 D74 -0.04073 0.04952 0.000001000.00000 152 D75 -0.02653 0.02492 0.000001000.00000 153 D76 0.00061 0.00420 0.000001000.00000 154 D77 0.05454 -0.01722 0.000001000.00000 155 D78 -0.12647 -0.03706 0.000001000.00000 156 D79 0.22608 -0.02090 0.000001000.00000 157 D80 0.06156 0.00828 0.000001000.00000 158 D81 -0.11945 -0.01155 0.000001000.00000 159 D82 0.23310 0.00461 0.000001000.00000 160 D83 0.05551 0.01351 0.000001000.00000 161 D84 -0.12549 -0.00633 0.000001000.00000 162 D85 0.22706 0.00984 0.000001000.00000 163 D86 0.10137 -0.09215 0.000001000.00000 164 D87 -0.00260 -0.03555 0.000001000.00000 165 D88 0.01155 -0.04157 0.000001000.00000 166 D89 0.02046 -0.02759 0.000001000.00000 167 D90 0.00150 -0.01961 0.000001000.00000 168 D91 -0.00694 0.04601 0.000001000.00000 169 D92 -0.01145 0.05637 0.000001000.00000 RFO step: Lambda0=7.085832134D-08 Lambda=-4.63080440D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076101 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09639 0.00012 0.00000 0.00011 0.00011 4.09650 R2 2.66459 0.00000 0.00000 0.00008 0.00008 2.66467 R3 2.06484 -0.00001 0.00000 -0.00002 -0.00002 2.06482 R4 2.81275 0.00001 0.00000 -0.00005 -0.00005 2.81269 R5 2.63524 -0.00008 0.00000 -0.00003 -0.00003 2.63522 R6 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 R7 2.81555 -0.00003 0.00000 0.00002 0.00002 2.81557 R8 4.10745 0.00003 0.00000 -0.00067 -0.00067 4.10678 R9 2.63456 -0.00001 0.00000 0.00007 0.00007 2.63462 R10 2.08289 0.00000 0.00000 0.00000 0.00000 2.08289 R11 2.81490 0.00003 0.00000 0.00002 0.00002 2.81493 R12 2.06451 0.00000 0.00000 0.00002 0.00002 2.06453 R13 2.81178 0.00003 0.00000 0.00010 0.00010 2.81188 R14 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R15 2.63948 0.00005 0.00000 0.00001 0.00001 2.63949 R16 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07774 R17 2.12825 -0.00001 0.00000 0.00001 0.00001 2.12826 R18 2.12415 -0.00002 0.00000 -0.00003 -0.00003 2.12412 R19 2.87667 -0.00017 0.00000 0.00006 0.00006 2.87673 R20 7.88939 -0.00002 0.00000 0.00655 0.00655 7.89593 R21 2.12409 0.00001 0.00000 0.00000 0.00000 2.12409 R22 2.12765 0.00013 0.00000 0.00002 0.00002 2.12767 R23 2.66338 0.00003 0.00000 0.00009 0.00009 2.66347 R24 2.30656 -0.00007 0.00000 -0.00002 -0.00002 2.30653 R25 2.66420 0.00000 0.00000 -0.00005 -0.00005 2.66415 R26 2.30643 0.00005 0.00000 0.00006 0.00006 2.30649 A1 1.87640 -0.00004 0.00000 -0.00038 -0.00038 1.87602 A2 1.56600 0.00000 0.00000 0.00028 0.00028 1.56627 A3 1.73751 0.00002 0.00000 -0.00019 -0.00019 1.73732 A4 2.19823 0.00002 0.00000 0.00005 0.00005 2.19828 A5 1.86700 0.00001 0.00000 0.00006 0.00006 1.86706 A6 2.10106 -0.00001 0.00000 0.00001 0.00001 2.10108 A7 1.61901 0.00002 0.00000 0.00001 0.00001 1.61902 A8 1.70324 -0.00001 0.00000 -0.00019 -0.00019 1.70305 A9 1.74344 -0.00003 0.00000 0.00005 0.00005 1.74350 A10 2.10244 0.00001 0.00000 0.00005 0.00005 2.10248 A11 2.08879 -0.00003 0.00000 0.00003 0.00003 2.08881 A12 2.02168 0.00004 0.00000 -0.00002 -0.00002 2.02166 A13 1.61788 -0.00001 0.00000 0.00020 0.00020 1.61808 A14 1.70270 -0.00001 0.00000 -0.00019 -0.00019 1.70251 A15 1.73965 0.00003 0.00000 0.00037 0.00037 1.74002 A16 2.10293 0.00000 0.00000 -0.00001 -0.00001 2.10292 A17 2.08986 -0.00001 0.00000 -0.00023 -0.00023 2.08962 A18 2.02226 0.00000 0.00000 0.00009 0.00009 2.02236 A19 1.87390 0.00003 0.00000 0.00037 0.00037 1.87427 A20 2.19956 0.00000 0.00000 -0.00012 -0.00012 2.19945 A21 1.86753 0.00000 0.00000 -0.00007 -0.00007 1.86746 A22 1.56149 0.00002 0.00000 0.00016 0.00016 1.56164 A23 1.73895 -0.00001 0.00000 0.00011 0.00011 1.73906 A24 2.10229 -0.00001 0.00000 -0.00014 -0.00014 2.10215 A25 2.10768 0.00002 0.00000 0.00008 0.00008 2.10776 A26 2.06146 -0.00002 0.00000 -0.00001 -0.00001 2.06145 A27 2.10141 0.00000 0.00000 -0.00006 -0.00006 2.10135 A28 2.06164 0.00000 0.00000 -0.00006 -0.00006 2.06158 A29 2.10773 0.00001 0.00000 0.00007 0.00007 2.10781 A30 2.10126 -0.00001 0.00000 -0.00001 -0.00001 2.10125 A31 1.87345 0.00001 0.00000 -0.00017 -0.00017 1.87328 A32 1.92394 0.00001 0.00000 0.00009 0.00009 1.92403 A33 1.98169 -0.00006 0.00000 -0.00013 -0.00013 1.98156 A34 1.85448 0.00000 0.00000 0.00013 0.00013 1.85460 A35 1.90457 0.00004 0.00000 0.00008 0.00008 1.90466 A36 1.92069 0.00001 0.00000 0.00002 0.00002 1.92070 A37 1.58370 0.00003 0.00000 -0.00119 -0.00119 1.58251 A38 1.98070 0.00011 0.00000 0.00005 0.00005 1.98076 A39 1.92403 0.00000 0.00000 -0.00004 -0.00004 1.92399 A40 1.87292 -0.00001 0.00000 0.00010 0.00010 1.87302 A41 1.92064 -0.00007 0.00000 -0.00003 -0.00003 1.92061 A42 1.90638 -0.00010 0.00000 -0.00025 -0.00025 1.90612 A43 1.85420 0.00007 0.00000 0.00018 0.00018 1.85438 A44 1.90338 -0.00001 0.00000 -0.00003 -0.00003 1.90334 A45 2.35292 0.00002 0.00000 0.00015 0.00015 2.35307 A46 2.02688 -0.00002 0.00000 -0.00011 -0.00011 2.02677 A47 1.90326 0.00000 0.00000 0.00002 0.00002 1.90328 A48 2.35398 -0.00002 0.00000 -0.00009 -0.00009 2.35389 A49 2.02594 0.00002 0.00000 0.00007 0.00007 2.02601 A50 1.88346 0.00000 0.00000 0.00002 0.00002 1.88348 A51 0.69023 0.00003 0.00000 -0.00035 -0.00035 0.68988 D1 -1.03750 0.00000 0.00000 -0.00076 -0.00076 -1.03826 D2 3.12985 -0.00001 0.00000 -0.00078 -0.00078 3.12907 D3 1.07035 -0.00003 0.00000 -0.00072 -0.00072 1.06963 D4 1.19452 0.00001 0.00000 -0.00068 -0.00068 1.19384 D5 -0.92132 0.00000 0.00000 -0.00070 -0.00070 -0.92202 D6 -2.98082 -0.00002 0.00000 -0.00064 -0.00064 -2.98146 D7 -2.98028 0.00000 0.00000 -0.00063 -0.00063 -2.98091 D8 1.18707 -0.00001 0.00000 -0.00065 -0.00065 1.18642 D9 -0.87243 -0.00004 0.00000 -0.00060 -0.00060 -0.87302 D10 0.00163 -0.00003 0.00000 0.00088 0.00088 0.00251 D11 1.78950 0.00001 0.00000 0.00133 0.00133 1.79083 D12 -1.85191 -0.00002 0.00000 0.00063 0.00063 -1.85128 D13 -1.79361 0.00000 0.00000 0.00079 0.00079 -1.79281 D14 -0.00574 0.00004 0.00000 0.00125 0.00125 -0.00449 D15 2.63603 0.00001 0.00000 0.00055 0.00055 2.63658 D16 1.85435 -0.00002 0.00000 0.00054 0.00054 1.85489 D17 -2.64096 0.00002 0.00000 0.00099 0.00099 -2.63997 D18 0.00081 -0.00001 0.00000 0.00029 0.00029 0.00110 D19 1.93972 -0.00003 0.00000 -0.00085 -0.00085 1.93887 D20 -1.20508 -0.00002 0.00000 -0.00085 -0.00085 -1.20593 D21 -0.01045 0.00001 0.00000 -0.00038 -0.00038 -0.01083 D22 3.12794 0.00002 0.00000 -0.00038 -0.00038 3.12756 D23 -2.67952 -0.00002 0.00000 -0.00063 -0.00063 -2.68015 D24 0.45886 -0.00001 0.00000 -0.00063 -0.00063 0.45823 D25 -1.77496 0.00000 0.00000 -0.00010 -0.00010 -1.77506 D26 1.19721 0.00000 0.00000 -0.00008 -0.00008 1.19713 D27 -0.02139 0.00000 0.00000 -0.00031 -0.00031 -0.02170 D28 2.95079 0.00000 0.00000 -0.00029 -0.00029 2.95049 D29 2.71001 0.00003 0.00000 -0.00017 -0.00017 2.70984 D30 -0.60100 0.00003 0.00000 -0.00015 -0.00015 -0.60115 D31 -1.15078 -0.00002 0.00000 -0.00085 -0.00085 -1.15163 D32 1.01261 -0.00003 0.00000 -0.00088 -0.00088 1.01173 D33 3.02466 0.00004 0.00000 -0.00064 -0.00064 3.02402 D34 0.57635 -0.00002 0.00000 -0.00080 -0.00080 0.57555 D35 2.73974 -0.00003 0.00000 -0.00084 -0.00084 2.73890 D36 -1.53140 0.00004 0.00000 -0.00059 -0.00059 -1.53199 D37 -2.95711 0.00000 0.00000 -0.00065 -0.00065 -2.95776 D38 -0.79372 -0.00001 0.00000 -0.00069 -0.00069 -0.79441 D39 1.21833 0.00007 0.00000 -0.00044 -0.00044 1.21789 D40 1.03481 0.00002 0.00000 -0.00076 -0.00076 1.03405 D41 -1.19629 0.00001 0.00000 -0.00078 -0.00078 -1.19707 D42 2.97799 0.00001 0.00000 -0.00069 -0.00069 2.97731 D43 -3.13232 0.00001 0.00000 -0.00076 -0.00076 -3.13308 D44 0.91977 0.00000 0.00000 -0.00078 -0.00078 0.91898 D45 -1.18914 0.00001 0.00000 -0.00068 -0.00068 -1.18982 D46 -1.07328 0.00002 0.00000 -0.00062 -0.00062 -1.07390 D47 2.97881 0.00001 0.00000 -0.00064 -0.00064 2.97816 D48 0.86990 0.00002 0.00000 -0.00055 -0.00055 0.86936 D49 -1.19573 -0.00001 0.00000 0.00001 0.00001 -1.19572 D50 1.77692 -0.00001 0.00000 0.00007 0.00007 1.77699 D51 -2.94805 0.00000 0.00000 0.00011 0.00011 -2.94794 D52 0.02460 0.00000 0.00000 0.00017 0.00017 0.02476 D53 0.59758 0.00001 0.00000 0.00052 0.00052 0.59809 D54 -2.71296 0.00002 0.00000 0.00057 0.00057 -2.71238 D55 -3.02350 0.00000 0.00000 -0.00113 -0.00113 -3.02464 D56 -1.01088 0.00000 0.00000 -0.00103 -0.00103 -1.01191 D57 1.15322 -0.00002 0.00000 -0.00104 -0.00104 1.15218 D58 1.53591 -0.00001 0.00000 -0.00153 -0.00153 1.53438 D59 -2.73465 0.00000 0.00000 -0.00143 -0.00143 -2.73609 D60 -0.57056 -0.00002 0.00000 -0.00144 -0.00144 -0.57199 D61 -1.21967 0.00000 0.00000 -0.00113 -0.00113 -1.22080 D62 0.79295 0.00001 0.00000 -0.00103 -0.00103 0.79193 D63 2.95705 -0.00001 0.00000 -0.00103 -0.00103 2.95602 D64 0.00908 0.00001 0.00000 -0.00011 -0.00011 0.00897 D65 -3.12991 0.00002 0.00000 0.00003 0.00003 -3.12988 D66 -1.93911 -0.00001 0.00000 -0.00054 -0.00054 -1.93965 D67 1.20509 0.00000 0.00000 -0.00040 -0.00040 1.20469 D68 2.68431 -0.00002 0.00000 -0.00076 -0.00076 2.68355 D69 -0.45468 -0.00001 0.00000 -0.00062 -0.00062 -0.45529 D70 0.00106 0.00000 0.00000 0.00030 0.00030 0.00136 D71 -2.97224 0.00000 0.00000 0.00023 0.00023 -2.97201 D72 2.97387 0.00001 0.00000 0.00033 0.00033 2.97420 D73 0.00057 0.00000 0.00000 0.00026 0.00026 0.00083 D74 1.67000 -0.00004 0.00000 -0.00054 -0.00054 1.66946 D75 -2.58864 -0.00003 0.00000 -0.00063 -0.00063 -2.58927 D76 -0.52895 0.00002 0.00000 -0.00045 -0.00045 -0.52940 D77 -0.00339 0.00003 0.00000 0.00149 0.00149 -0.00190 D78 -2.16862 0.00000 0.00000 0.00153 0.00153 -2.16709 D79 2.08539 0.00002 0.00000 0.00148 0.00148 2.08687 D80 -2.09223 0.00004 0.00000 0.00173 0.00173 -2.09050 D81 2.02572 0.00001 0.00000 0.00178 0.00178 2.02750 D82 -0.00345 0.00003 0.00000 0.00172 0.00172 -0.00173 D83 2.16247 0.00001 0.00000 0.00153 0.00153 2.16399 D84 -0.00276 -0.00002 0.00000 0.00157 0.00157 -0.00119 D85 -2.03193 0.00000 0.00000 0.00151 0.00151 -2.03042 D86 -1.41332 0.00004 0.00000 0.00052 0.00052 -1.41280 D87 0.01612 -0.00001 0.00000 0.00031 0.00031 0.01643 D88 -3.12293 -0.00001 0.00000 0.00031 0.00031 -3.12263 D89 2.02971 0.00000 0.00000 0.00033 0.00033 2.03005 D90 -1.11526 0.00001 0.00000 0.00034 0.00034 -1.11493 D91 -0.01562 0.00000 0.00000 -0.00013 -0.00013 -0.01574 D92 3.12392 -0.00001 0.00000 -0.00024 -0.00024 3.12368 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003584 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-1.961833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285054 -0.680668 0.699452 2 6 0 0.618249 0.128523 2.496252 3 6 0 1.254604 1.791355 0.451916 4 6 0 0.042023 0.183764 -0.365494 5 1 0 0.179991 -1.647393 0.906987 6 1 0 0.806980 0.006516 -1.125087 7 6 0 1.905078 0.053498 1.964214 8 1 0 2.586092 -0.760303 2.251994 9 6 0 2.232506 0.909716 0.910356 10 1 0 3.174024 0.777440 0.358153 11 1 0 1.402348 2.352188 -0.485380 12 1 0 0.258334 -0.640689 3.198978 13 6 0 0.279241 2.377401 1.413224 14 1 0 0.741502 3.316085 1.829850 15 1 0 -0.653280 2.698364 0.873925 16 6 0 -0.077262 1.444513 2.562147 17 1 0 -1.190364 1.294256 2.605181 18 1 0 0.213165 1.928644 3.536288 19 6 0 -1.720322 -0.451403 1.020106 20 6 0 -1.190598 0.946983 -0.700504 21 8 0 -2.229304 0.546193 0.164372 22 8 0 -2.508262 -0.923063 1.824137 23 8 0 -1.477698 1.800325 -1.524578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167772 0.000000 3 C 2.922793 2.710954 0.000000 4 C 1.410082 2.919705 2.173215 0.000000 5 H 1.092655 2.423161 3.631373 2.234139 0.000000 6 H 2.234659 3.628306 2.423419 1.092501 2.694040 7 C 2.633496 1.394497 2.393806 2.985880 2.643233 8 H 3.264998 2.173035 3.394717 3.770251 2.895737 9 C 2.985283 2.393984 1.394183 2.636857 3.278969 10 H 3.769322 3.394783 2.172784 3.268876 3.891692 11 H 3.667338 3.801267 1.102219 2.562601 4.407890 12 H 2.558222 1.102292 3.801808 3.664966 2.504559 13 C 3.190563 2.518994 1.489595 2.834106 4.057721 14 H 4.278511 3.258809 2.118201 3.888476 5.079674 15 H 3.403512 3.294362 2.154246 2.888394 4.425047 16 C 2.833585 1.489935 2.519372 3.189795 3.516477 17 H 2.889933 2.154503 3.295683 3.402481 3.662654 18 H 3.886434 2.118066 3.258341 4.277592 4.438734 19 C 1.488414 2.825638 3.768685 2.330060 2.248195 20 C 2.330051 3.763118 2.831969 1.487982 3.345644 21 O 2.360425 3.704143 3.710893 2.360305 3.341856 22 O 2.503263 3.366398 4.838410 3.538856 2.931300 23 O 3.538932 4.832700 3.372251 2.503257 4.532902 6 7 8 9 10 6 H 0.000000 7 C 3.278994 0.000000 8 H 3.893318 1.099487 0.000000 9 C 2.644035 1.396759 2.171170 0.000000 10 H 2.897796 2.171117 2.509373 1.099492 0.000000 11 H 2.503171 3.396648 4.310692 2.172087 2.515991 12 H 4.406521 2.172165 2.515859 3.396896 4.310757 13 C 3.513208 2.889197 3.983752 2.494437 3.471717 14 H 4.437250 3.466473 4.494181 2.976436 3.811532 15 H 3.657110 3.837869 4.935077 3.395342 4.313262 16 C 4.055294 2.494417 3.471435 2.889541 3.984148 17 H 4.422958 3.395892 4.313650 3.838795 4.936003 18 H 5.076968 2.974921 3.809282 3.465757 4.493606 19 C 3.346460 3.780183 4.489785 4.182049 5.089485 20 C 2.248348 4.181177 5.088758 3.783371 4.494377 21 O 3.342601 4.536000 5.408617 4.538325 5.411745 22 O 4.533527 4.522262 5.114880 5.164199 6.109762 23 O 2.932081 5.163936 6.110131 4.526333 5.121473 11 12 13 14 15 11 H 0.000000 12 H 4.882681 0.000000 13 C 2.206061 3.506882 0.000000 14 H 2.593474 4.214739 1.126228 0.000000 15 H 2.488605 4.169675 1.124036 1.800220 0.000000 16 C 3.507212 2.205957 1.522300 2.170119 2.180375 17 H 4.170485 2.489043 2.180299 2.901902 2.292864 18 H 4.215134 2.591773 2.170978 2.261871 2.903683 19 C 4.458439 2.949304 3.486391 4.572770 3.328810 20 C 2.957068 4.452648 2.945229 3.968419 2.415548 21 O 4.107639 4.099496 3.347500 4.389967 2.760282 22 O 5.599465 3.102253 4.339595 5.341476 4.178348 23 O 3.111133 5.593241 3.471388 4.298204 2.690530 16 17 18 19 20 16 C 0.000000 17 H 1.124022 0.000000 18 H 1.125914 1.799806 0.000000 19 C 2.944831 2.416741 3.966631 0.000000 20 C 3.483094 3.323876 4.569969 2.279603 0.000000 21 O 3.344785 2.756182 4.387099 1.409447 1.409807 22 O 3.472727 2.695067 4.297657 1.220565 3.406923 23 O 4.334644 4.170560 5.337400 3.406547 1.220539 21 22 23 21 O 0.000000 22 O 2.234133 0.000000 23 O 2.233901 4.437657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292413 0.705541 -1.099042 2 6 0 -1.366034 1.356310 0.135984 3 6 0 -1.375412 -1.354625 0.132540 4 6 0 0.291789 -0.704540 -1.100623 5 1 0 -0.064090 1.348112 -1.907685 6 1 0 -0.068555 -1.345924 -1.908296 7 6 0 -2.304616 0.703310 -0.662312 8 1 0 -2.911643 1.262659 -1.388616 9 6 0 -2.308748 -0.693441 -0.664622 10 1 0 -2.918498 -1.246700 -1.393314 11 1 0 -1.218948 -2.440538 0.026719 12 1 0 -1.205213 2.442117 0.034943 13 6 0 -0.967752 -0.763280 1.437537 14 1 0 -1.694849 -1.131850 2.214632 15 1 0 0.042101 -1.151825 1.741983 16 6 0 -0.963751 0.759013 1.440327 17 1 0 0.047782 1.141026 1.747398 18 1 0 -1.689670 1.130014 2.216910 19 6 0 1.426325 1.138615 -0.237609 20 6 0 1.423903 -1.140986 -0.239273 21 8 0 2.077299 -0.002030 0.273958 22 8 0 1.888217 2.217180 0.098739 23 8 0 1.883595 -2.220474 0.097039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200457 0.8808463 0.6753967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565877569 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 0.000022 0.000386 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504185108051E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116127 -0.000068214 -0.000154332 2 6 0.000100595 0.000074832 0.000196292 3 6 -0.000084781 -0.000071275 -0.000038158 4 6 0.000112786 0.000074483 0.000092949 5 1 0.000016668 0.000021189 0.000032633 6 1 -0.000034242 -0.000038256 -0.000026361 7 6 -0.000023133 -0.000021376 0.000006613 8 1 -0.000004159 -0.000005996 -0.000008863 9 6 0.000014644 0.000024191 -0.000009578 10 1 0.000005877 0.000004885 0.000007398 11 1 -0.000000927 0.000011517 0.000007173 12 1 -0.000015798 -0.000018097 -0.000023625 13 6 -0.000056009 0.000079429 0.000236773 14 1 0.000020570 -0.000021001 -0.000023022 15 1 -0.000016470 -0.000035906 0.000033312 16 6 -0.000022755 -0.000138838 -0.000300516 17 1 -0.000010044 0.000014643 -0.000071380 18 1 0.000102339 0.000116259 0.000053817 19 6 -0.000002876 -0.000079599 0.000055656 20 6 -0.000022948 0.000015403 0.000008107 21 8 0.000004088 0.000015782 -0.000016577 22 8 0.000023560 0.000059438 -0.000050972 23 8 0.000009143 -0.000013492 -0.000007338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300516 RMS 0.000073745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177680 RMS 0.000027270 Search for a saddle point. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 52 54 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08145 0.00128 0.00396 0.00666 0.01164 Eigenvalues --- 0.01415 0.01592 0.02055 0.02209 0.02515 Eigenvalues --- 0.02615 0.02913 0.03195 0.03599 0.03862 Eigenvalues --- 0.04536 0.04695 0.04955 0.05382 0.05950 Eigenvalues --- 0.06577 0.06953 0.07001 0.07379 0.07501 Eigenvalues --- 0.07835 0.08330 0.10113 0.10461 0.10990 Eigenvalues --- 0.11260 0.11730 0.13032 0.15294 0.15587 Eigenvalues --- 0.15667 0.16156 0.20428 0.23064 0.25195 Eigenvalues --- 0.28496 0.31228 0.32088 0.33526 0.33721 Eigenvalues --- 0.34262 0.34326 0.34357 0.34468 0.34620 Eigenvalues --- 0.35373 0.35793 0.35832 0.37000 0.39210 Eigenvalues --- 0.40463 0.44559 0.52362 0.55314 0.69251 Eigenvalues --- 0.88891 0.94070 1.024671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D15 D17 D36 1 0.53747 0.51452 0.15544 -0.14907 -0.14186 D30 R2 D23 D60 D24 1 0.14112 -0.13996 -0.13191 0.13122 -0.12612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15717 0.51452 0.00002 -0.08145 2 R2 -0.01394 -0.13996 0.00001 0.00128 3 R3 0.00859 -0.00192 0.00002 0.00396 4 R4 -0.00890 0.03589 -0.00001 0.00666 5 R5 0.04968 -0.09356 0.00000 0.01164 6 R6 0.00664 -0.00490 0.00000 0.01415 7 R7 -0.00241 -0.01442 0.00001 0.01592 8 R8 -0.14024 0.53747 -0.00002 0.02055 9 R9 0.03174 -0.10236 0.00000 0.02209 10 R10 0.00665 -0.00173 -0.00001 0.02515 11 R11 0.02332 -0.01087 0.00000 0.02615 12 R12 0.00861 -0.00745 -0.00001 0.02913 13 R13 0.00047 0.02984 -0.00001 0.03195 14 R14 0.00129 -0.00135 0.00000 0.03599 15 R15 -0.02502 0.10169 -0.00001 0.03862 16 R16 0.00129 0.00458 -0.00001 0.04536 17 R17 0.00366 -0.00058 0.00001 0.04695 18 R18 0.00991 0.00627 -0.00002 0.04955 19 R19 -0.01266 -0.00154 0.00001 0.05382 20 R20 0.38055 0.05724 0.00000 0.05950 21 R21 0.00396 0.00390 -0.00001 0.06577 22 R22 0.00404 -0.00246 0.00001 0.06953 23 R23 -0.00886 -0.00233 0.00000 0.07001 24 R24 -0.01151 -0.03829 -0.00001 0.07379 25 R25 -0.01143 0.02062 0.00000 0.07501 26 R26 -0.00368 0.02313 -0.00001 0.07835 27 A1 -0.04566 0.00181 0.00000 0.08330 28 A2 0.06173 -0.08421 -0.00002 0.10113 29 A3 0.05005 -0.05127 0.00002 0.10461 30 A4 -0.01079 0.04330 -0.00002 0.10990 31 A5 0.01813 0.01875 -0.00001 0.11260 32 A6 -0.04389 0.00700 -0.00003 0.11730 33 A7 0.03114 -0.07489 0.00003 0.13032 34 A8 -0.00444 -0.02848 0.00002 0.15294 35 A9 -0.00212 -0.03595 0.00004 0.15587 36 A10 0.02517 0.00754 0.00001 0.15667 37 A11 -0.07005 0.03607 -0.00001 0.16156 38 A12 0.03453 0.01198 0.00002 0.20428 39 A13 -0.00001 -0.06703 0.00001 0.23064 40 A14 0.06916 -0.04027 -0.00002 0.25195 41 A15 0.01867 -0.03854 -0.00001 0.28496 42 A16 -0.00807 0.03691 -0.00001 0.31228 43 A17 -0.02099 0.03059 0.00000 0.32088 44 A18 -0.00508 -0.00962 0.00000 0.33526 45 A19 0.08470 -0.02417 0.00000 0.33721 46 A20 -0.01872 0.04068 0.00000 0.34262 47 A21 -0.01406 0.01703 0.00000 0.34326 48 A22 0.00578 -0.06809 0.00000 0.34357 49 A23 0.01733 -0.06477 0.00000 0.34468 50 A24 -0.02151 0.02188 -0.00001 0.34620 51 A25 -0.02611 0.01069 0.00001 0.35373 52 A26 0.01920 0.01482 0.00000 0.35793 53 A27 0.01208 -0.02173 0.00000 0.35832 54 A28 -0.00339 0.01890 0.00001 0.37000 55 A29 -0.00529 0.02018 0.00000 0.39210 56 A30 0.01032 -0.03638 -0.00002 0.40463 57 A31 0.00987 -0.01791 0.00001 0.44559 58 A32 0.02012 -0.00534 -0.00001 0.52362 59 A33 -0.05347 0.02304 0.00001 0.55314 60 A34 -0.01369 -0.00519 0.00004 0.69251 61 A35 0.02153 -0.03230 -0.00015 0.88891 62 A36 0.01788 0.03387 -0.00030 0.94070 63 A37 -0.04918 -0.00022 -0.00004 1.02467 64 A38 0.07457 0.01543 0.000001000.00000 65 A39 0.06189 0.00248 0.000001000.00000 66 A40 0.05270 -0.02558 0.000001000.00000 67 A41 0.05842 0.00474 0.000001000.00000 68 A42 0.08075 0.02692 0.000001000.00000 69 A43 -0.35860 -0.02724 0.000001000.00000 70 A44 -0.01372 -0.00379 0.000001000.00000 71 A45 0.02499 0.00911 0.000001000.00000 72 A46 -0.01132 -0.00530 0.000001000.00000 73 A47 0.00265 -0.00622 0.000001000.00000 74 A48 0.00548 0.00358 0.000001000.00000 75 A49 -0.00814 0.00267 0.000001000.00000 76 A50 0.00697 -0.02505 0.000001000.00000 77 A51 -0.01061 0.03713 0.000001000.00000 78 D1 0.03568 -0.00546 0.000001000.00000 79 D2 0.00490 0.00461 0.000001000.00000 80 D3 -0.02943 0.00850 0.000001000.00000 81 D4 0.03757 0.00821 0.000001000.00000 82 D5 0.00680 0.01829 0.000001000.00000 83 D6 -0.02754 0.02217 0.000001000.00000 84 D7 0.00953 -0.00578 0.000001000.00000 85 D8 -0.02124 0.00430 0.000001000.00000 86 D9 -0.05557 0.00818 0.000001000.00000 87 D10 -0.01183 -0.00948 0.000001000.00000 88 D11 0.05575 -0.09991 0.000001000.00000 89 D12 -0.06017 0.06621 0.000001000.00000 90 D13 -0.05132 0.07974 0.000001000.00000 91 D14 0.01627 -0.01068 0.000001000.00000 92 D15 -0.09965 0.15544 0.000001000.00000 93 D16 0.03337 -0.05864 0.000001000.00000 94 D17 0.10095 -0.14907 0.000001000.00000 95 D18 -0.01497 0.01706 0.000001000.00000 96 D19 -0.01301 -0.00306 0.000001000.00000 97 D20 -0.03101 0.00273 0.000001000.00000 98 D21 0.01141 0.00957 0.000001000.00000 99 D22 -0.00659 0.01536 0.000001000.00000 100 D23 0.08030 -0.13191 0.000001000.00000 101 D24 0.06230 -0.12612 0.000001000.00000 102 D25 -0.03182 0.03807 0.000001000.00000 103 D26 0.00385 0.06113 0.000001000.00000 104 D27 -0.01415 -0.03955 0.000001000.00000 105 D28 0.02152 -0.01649 0.000001000.00000 106 D29 -0.03520 0.11806 0.000001000.00000 107 D30 0.00047 0.14112 0.000001000.00000 108 D31 -0.03519 -0.01557 0.000001000.00000 109 D32 0.14443 0.00395 0.000001000.00000 110 D33 -0.21930 -0.04126 0.000001000.00000 111 D34 -0.01835 -0.11618 0.000001000.00000 112 D35 0.16127 -0.09665 0.000001000.00000 113 D36 -0.20245 -0.14186 0.000001000.00000 114 D37 -0.03914 0.03303 0.000001000.00000 115 D38 0.14048 0.05255 0.000001000.00000 116 D39 -0.22324 0.00734 0.000001000.00000 117 D40 -0.00310 0.01952 0.000001000.00000 118 D41 -0.00487 0.00798 0.000001000.00000 119 D42 0.01435 0.00467 0.000001000.00000 120 D43 -0.00193 0.03932 0.000001000.00000 121 D44 -0.00370 0.02777 0.000001000.00000 122 D45 0.01552 0.02447 0.000001000.00000 123 D46 0.01553 0.00938 0.000001000.00000 124 D47 0.01375 -0.00217 0.000001000.00000 125 D48 0.03297 -0.00547 0.000001000.00000 126 D49 0.07183 -0.04025 0.000001000.00000 127 D50 0.08381 -0.02576 0.000001000.00000 128 D51 -0.00789 0.04185 0.000001000.00000 129 D52 0.00409 0.05634 0.000001000.00000 130 D53 0.08984 -0.11967 0.000001000.00000 131 D54 0.10182 -0.10518 0.000001000.00000 132 D55 -0.09700 -0.00184 0.000001000.00000 133 D56 -0.09729 -0.02072 0.000001000.00000 134 D57 -0.09764 0.03678 0.000001000.00000 135 D58 -0.10279 0.09260 0.000001000.00000 136 D59 -0.10308 0.07373 0.000001000.00000 137 D60 -0.10343 0.13122 0.000001000.00000 138 D61 -0.00896 -0.07167 0.000001000.00000 139 D62 -0.00925 -0.09055 0.000001000.00000 140 D63 -0.00960 -0.03306 0.000001000.00000 141 D64 0.01397 -0.03851 0.000001000.00000 142 D65 0.01972 -0.04950 0.000001000.00000 143 D66 -0.08086 0.00830 0.000001000.00000 144 D67 -0.07511 -0.00269 0.000001000.00000 145 D68 -0.09337 0.12305 0.000001000.00000 146 D69 -0.08763 0.11206 0.000001000.00000 147 D70 -0.01227 -0.02154 0.000001000.00000 148 D71 -0.02264 -0.04163 0.000001000.00000 149 D72 0.01941 0.00469 0.000001000.00000 150 D73 0.00904 -0.01541 0.000001000.00000 151 D74 -0.04066 0.05007 0.000001000.00000 152 D75 -0.02643 0.02339 0.000001000.00000 153 D76 0.00073 -0.00012 0.000001000.00000 154 D77 0.05438 -0.01473 0.000001000.00000 155 D78 -0.12676 -0.03297 0.000001000.00000 156 D79 0.22605 -0.01837 0.000001000.00000 157 D80 0.06142 0.01564 0.000001000.00000 158 D81 -0.11973 -0.00259 0.000001000.00000 159 D82 0.23309 0.01200 0.000001000.00000 160 D83 0.05535 0.02138 0.000001000.00000 161 D84 -0.12579 0.00314 0.000001000.00000 162 D85 0.22702 0.01774 0.000001000.00000 163 D86 0.10125 -0.08668 0.000001000.00000 164 D87 -0.00263 -0.03412 0.000001000.00000 165 D88 0.01151 -0.03872 0.000001000.00000 166 D89 0.02039 -0.02623 0.000001000.00000 167 D90 0.00145 -0.02013 0.000001000.00000 168 D91 -0.00691 0.04476 0.000001000.00000 169 D92 -0.01143 0.05344 0.000001000.00000 RFO step: Lambda0=7.069348842D-09 Lambda=-4.34150871D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070913 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09650 0.00008 0.00000 0.00060 0.00060 4.09710 R2 2.66467 0.00000 0.00000 0.00004 0.00004 2.66471 R3 2.06482 -0.00001 0.00000 -0.00003 -0.00003 2.06479 R4 2.81269 0.00000 0.00000 -0.00007 -0.00007 2.81263 R5 2.63522 -0.00003 0.00000 -0.00004 -0.00004 2.63518 R6 2.08303 0.00000 0.00000 0.00001 0.00001 2.08304 R7 2.81557 -0.00003 0.00000 0.00002 0.00002 2.81558 R8 4.10678 -0.00001 0.00000 -0.00102 -0.00102 4.10576 R9 2.63462 0.00002 0.00000 0.00010 0.00010 2.63472 R10 2.08289 0.00000 0.00000 0.00001 0.00001 2.08290 R11 2.81493 0.00003 0.00000 0.00006 0.00006 2.81498 R12 2.06453 0.00000 0.00000 0.00002 0.00002 2.06455 R13 2.81188 0.00001 0.00000 0.00008 0.00008 2.81196 R14 2.07773 0.00000 0.00000 0.00000 0.00000 2.07772 R15 2.63949 0.00001 0.00000 -0.00003 -0.00003 2.63946 R16 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R17 2.12826 -0.00002 0.00000 -0.00001 -0.00001 2.12825 R18 2.12412 -0.00002 0.00000 -0.00001 -0.00001 2.12411 R19 2.87673 -0.00018 0.00000 0.00003 0.00003 2.87676 R20 7.89593 -0.00003 0.00000 0.00602 0.00602 7.90195 R21 2.12409 0.00001 0.00000 0.00001 0.00001 2.12410 R22 2.12767 0.00012 0.00000 0.00004 0.00004 2.12771 R23 2.66347 0.00002 0.00000 0.00013 0.00013 2.66360 R24 2.30653 -0.00004 0.00000 -0.00009 -0.00009 2.30644 R25 2.66415 -0.00001 0.00000 -0.00009 -0.00009 2.66406 R26 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30648 A1 1.87602 -0.00004 0.00000 -0.00050 -0.00050 1.87552 A2 1.56627 0.00000 0.00000 0.00010 0.00010 1.56637 A3 1.73732 0.00002 0.00000 0.00001 0.00001 1.73733 A4 2.19828 0.00002 0.00000 0.00011 0.00011 2.19839 A5 1.86706 0.00001 0.00000 0.00007 0.00007 1.86713 A6 2.10108 -0.00001 0.00000 0.00001 0.00001 2.10109 A7 1.61902 0.00002 0.00000 -0.00002 -0.00002 1.61900 A8 1.70305 -0.00001 0.00000 -0.00022 -0.00022 1.70283 A9 1.74350 -0.00003 0.00000 -0.00018 -0.00018 1.74332 A10 2.10248 0.00000 0.00000 0.00003 0.00003 2.10252 A11 2.08881 -0.00003 0.00000 0.00013 0.00013 2.08894 A12 2.02166 0.00003 0.00000 0.00001 0.00001 2.02167 A13 1.61808 0.00000 0.00000 0.00012 0.00012 1.61820 A14 1.70251 0.00000 0.00000 -0.00024 -0.00024 1.70226 A15 1.74002 0.00002 0.00000 0.00060 0.00060 1.74062 A16 2.10292 0.00000 0.00000 0.00005 0.00005 2.10297 A17 2.08962 0.00000 0.00000 -0.00028 -0.00028 2.08934 A18 2.02236 0.00000 0.00000 0.00004 0.00004 2.02240 A19 1.87427 0.00002 0.00000 0.00048 0.00048 1.87475 A20 2.19945 0.00000 0.00000 -0.00015 -0.00015 2.19930 A21 1.86746 0.00000 0.00000 -0.00006 -0.00006 1.86740 A22 1.56164 0.00001 0.00000 0.00028 0.00028 1.56192 A23 1.73906 -0.00001 0.00000 -0.00017 -0.00017 1.73889 A24 2.10215 -0.00001 0.00000 -0.00011 -0.00011 2.10204 A25 2.10776 0.00001 0.00000 0.00007 0.00007 2.10783 A26 2.06145 -0.00002 0.00000 0.00002 0.00002 2.06147 A27 2.10135 0.00001 0.00000 -0.00008 -0.00008 2.10127 A28 2.06158 0.00001 0.00000 -0.00008 -0.00008 2.06150 A29 2.10781 0.00000 0.00000 0.00009 0.00009 2.10790 A30 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A31 1.87328 0.00001 0.00000 -0.00022 -0.00022 1.87306 A32 1.92403 0.00001 0.00000 0.00010 0.00010 1.92412 A33 1.98156 -0.00005 0.00000 -0.00012 -0.00012 1.98144 A34 1.85460 0.00000 0.00000 0.00020 0.00020 1.85480 A35 1.90466 0.00003 0.00000 0.00004 0.00005 1.90470 A36 1.92070 0.00001 0.00000 0.00001 0.00001 1.92071 A37 1.58251 0.00002 0.00000 -0.00110 -0.00110 1.58141 A38 1.98076 0.00010 0.00000 0.00005 0.00004 1.98080 A39 1.92399 0.00000 0.00000 -0.00003 -0.00003 1.92396 A40 1.87302 -0.00001 0.00000 0.00008 0.00008 1.87310 A41 1.92061 -0.00006 0.00000 -0.00006 -0.00006 1.92056 A42 1.90612 -0.00009 0.00000 -0.00020 -0.00020 1.90592 A43 1.85438 0.00006 0.00000 0.00017 0.00017 1.85455 A44 1.90334 -0.00001 0.00000 -0.00006 -0.00006 1.90329 A45 2.35307 0.00001 0.00000 0.00020 0.00020 2.35327 A46 2.02677 -0.00001 0.00000 -0.00015 -0.00015 2.02662 A47 1.90328 0.00001 0.00000 0.00002 0.00002 1.90331 A48 2.35389 -0.00002 0.00000 -0.00014 -0.00014 2.35375 A49 2.02601 0.00001 0.00000 0.00011 0.00011 2.02612 A50 1.88348 0.00000 0.00000 0.00002 0.00002 1.88350 A51 0.68988 0.00002 0.00000 -0.00024 -0.00024 0.68964 D1 -1.03826 0.00000 0.00000 -0.00037 -0.00037 -1.03862 D2 3.12907 -0.00001 0.00000 -0.00037 -0.00037 3.12870 D3 1.06963 -0.00003 0.00000 -0.00027 -0.00027 1.06936 D4 1.19384 0.00001 0.00000 -0.00033 -0.00033 1.19350 D5 -0.92202 0.00000 0.00000 -0.00033 -0.00033 -0.92236 D6 -2.98146 -0.00002 0.00000 -0.00024 -0.00024 -2.98170 D7 -2.98091 0.00000 0.00000 -0.00030 -0.00030 -2.98121 D8 1.18642 -0.00001 0.00000 -0.00030 -0.00030 1.18612 D9 -0.87302 -0.00003 0.00000 -0.00020 -0.00020 -0.87323 D10 0.00251 -0.00002 0.00000 0.00042 0.00042 0.00293 D11 1.79083 0.00001 0.00000 0.00111 0.00111 1.79195 D12 -1.85128 -0.00002 0.00000 0.00044 0.00044 -1.85084 D13 -1.79281 0.00000 0.00000 0.00065 0.00065 -1.79217 D14 -0.00449 0.00004 0.00000 0.00134 0.00134 -0.00315 D15 2.63658 0.00001 0.00000 0.00066 0.00066 2.63725 D16 1.85489 -0.00001 0.00000 0.00026 0.00026 1.85515 D17 -2.63997 0.00002 0.00000 0.00096 0.00096 -2.63902 D18 0.00110 -0.00001 0.00000 0.00028 0.00028 0.00138 D19 1.93887 -0.00002 0.00000 -0.00086 -0.00086 1.93801 D20 -1.20593 -0.00001 0.00000 -0.00104 -0.00104 -1.20697 D21 -0.01083 0.00001 0.00000 -0.00035 -0.00035 -0.01118 D22 3.12756 0.00002 0.00000 -0.00052 -0.00052 3.12703 D23 -2.68015 -0.00001 0.00000 -0.00074 -0.00074 -2.68089 D24 0.45823 -0.00001 0.00000 -0.00091 -0.00091 0.45732 D25 -1.77506 0.00000 0.00000 -0.00022 -0.00022 -1.77528 D26 1.19713 0.00000 0.00000 -0.00013 -0.00013 1.19700 D27 -0.02170 0.00000 0.00000 -0.00049 -0.00049 -0.02219 D28 2.95049 0.00000 0.00000 -0.00040 -0.00040 2.95009 D29 2.70984 0.00003 0.00000 -0.00002 -0.00002 2.70982 D30 -0.60115 0.00004 0.00000 0.00006 0.00006 -0.60109 D31 -1.15163 -0.00002 0.00000 -0.00109 -0.00109 -1.15271 D32 1.01173 -0.00002 0.00000 -0.00115 -0.00115 1.01058 D33 3.02402 0.00004 0.00000 -0.00092 -0.00092 3.02311 D34 0.57555 -0.00002 0.00000 -0.00119 -0.00119 0.57436 D35 2.73890 -0.00003 0.00000 -0.00125 -0.00125 2.73765 D36 -1.53199 0.00003 0.00000 -0.00102 -0.00102 -1.53300 D37 -2.95776 0.00000 0.00000 -0.00074 -0.00074 -2.95850 D38 -0.79441 -0.00001 0.00000 -0.00080 -0.00080 -0.79521 D39 1.21789 0.00005 0.00000 -0.00057 -0.00057 1.21732 D40 1.03405 0.00002 0.00000 -0.00034 -0.00034 1.03371 D41 -1.19707 0.00001 0.00000 -0.00040 -0.00040 -1.19747 D42 2.97731 0.00001 0.00000 -0.00033 -0.00033 2.97698 D43 -3.13308 0.00001 0.00000 -0.00029 -0.00029 -3.13338 D44 0.91898 0.00000 0.00000 -0.00036 -0.00036 0.91863 D45 -1.18982 0.00001 0.00000 -0.00028 -0.00028 -1.19011 D46 -1.07390 0.00002 0.00000 -0.00017 -0.00017 -1.07407 D47 2.97816 0.00001 0.00000 -0.00023 -0.00023 2.97793 D48 0.86936 0.00002 0.00000 -0.00016 -0.00016 0.86920 D49 -1.19572 -0.00001 0.00000 -0.00011 -0.00011 -1.19583 D50 1.77699 -0.00001 0.00000 -0.00006 -0.00006 1.77693 D51 -2.94794 -0.00001 0.00000 0.00010 0.00010 -2.94785 D52 0.02476 0.00000 0.00000 0.00015 0.00015 0.02491 D53 0.59809 0.00001 0.00000 0.00061 0.00061 0.59871 D54 -2.71238 0.00002 0.00000 0.00066 0.00066 -2.71172 D55 -3.02464 0.00000 0.00000 -0.00144 -0.00144 -3.02608 D56 -1.01191 0.00000 0.00000 -0.00127 -0.00127 -1.01319 D57 1.15218 -0.00001 0.00000 -0.00128 -0.00128 1.15090 D58 1.53438 -0.00001 0.00000 -0.00187 -0.00187 1.53250 D59 -2.73609 -0.00001 0.00000 -0.00170 -0.00170 -2.73779 D60 -0.57199 -0.00002 0.00000 -0.00170 -0.00170 -0.57370 D61 -1.22080 0.00001 0.00000 -0.00139 -0.00139 -1.22219 D62 0.79193 0.00001 0.00000 -0.00122 -0.00122 0.79071 D63 2.95602 0.00000 0.00000 -0.00122 -0.00122 2.95480 D64 0.00897 0.00001 0.00000 -0.00013 -0.00013 0.00884 D65 -3.12988 0.00002 0.00000 0.00015 0.00015 -3.12973 D66 -1.93965 -0.00001 0.00000 -0.00057 -0.00057 -1.94022 D67 1.20469 0.00000 0.00000 -0.00029 -0.00029 1.20441 D68 2.68355 -0.00002 0.00000 -0.00077 -0.00077 2.68278 D69 -0.45529 -0.00001 0.00000 -0.00049 -0.00049 -0.45578 D70 0.00136 0.00000 0.00000 0.00021 0.00021 0.00157 D71 -2.97201 -0.00001 0.00000 0.00015 0.00015 -2.97186 D72 2.97420 0.00000 0.00000 0.00031 0.00031 2.97451 D73 0.00083 0.00000 0.00000 0.00025 0.00025 0.00108 D74 1.66946 -0.00003 0.00000 -0.00062 -0.00062 1.66884 D75 -2.58927 -0.00002 0.00000 -0.00072 -0.00071 -2.58998 D76 -0.52940 0.00002 0.00000 -0.00054 -0.00054 -0.52994 D77 -0.00190 0.00003 0.00000 0.00188 0.00188 -0.00002 D78 -2.16709 0.00000 0.00000 0.00193 0.00193 -2.16516 D79 2.08687 0.00002 0.00000 0.00187 0.00187 2.08874 D80 -2.09050 0.00003 0.00000 0.00220 0.00220 -2.08830 D81 2.02750 0.00000 0.00000 0.00225 0.00225 2.02975 D82 -0.00173 0.00002 0.00000 0.00219 0.00219 0.00047 D83 2.16399 0.00001 0.00000 0.00193 0.00193 2.16592 D84 -0.00119 -0.00002 0.00000 0.00198 0.00198 0.00078 D85 -2.03042 0.00000 0.00000 0.00192 0.00192 -2.02850 D86 -1.41280 0.00003 0.00000 0.00097 0.00097 -1.41184 D87 0.01643 0.00000 0.00000 0.00027 0.00027 0.01670 D88 -3.12263 -0.00001 0.00000 0.00040 0.00040 -3.12222 D89 2.03005 0.00000 0.00000 0.00054 0.00054 2.03058 D90 -1.11493 0.00000 0.00000 0.00035 0.00035 -1.11457 D91 -0.01574 0.00000 0.00000 -0.00009 -0.00009 -0.01583 D92 3.12368 -0.00001 0.00000 -0.00031 -0.00031 3.12337 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003819 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-2.136420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285008 -0.681040 0.699416 2 6 0 0.618247 0.128828 2.496319 3 6 0 1.254398 1.791134 0.451590 4 6 0 0.041987 0.183837 -0.365220 5 1 0 0.180368 -1.647588 0.906943 6 1 0 0.806513 0.006478 -1.125237 7 6 0 1.905081 0.053791 1.964349 8 1 0 2.586292 -0.759723 2.252470 9 6 0 2.232430 0.909635 0.910182 10 1 0 3.173916 0.777182 0.357980 11 1 0 1.401897 2.351634 -0.485947 12 1 0 0.258261 -0.640359 3.199045 13 6 0 0.279809 2.377865 1.413311 14 1 0 0.743522 3.315616 1.830408 15 1 0 -0.652396 2.700294 0.874355 16 6 0 -0.077644 1.444652 2.561695 17 1 0 -1.190759 1.294097 2.603467 18 1 0 0.211744 1.928855 3.536133 19 6 0 -1.720310 -0.452253 1.020098 20 6 0 -1.190737 0.947184 -0.699750 21 8 0 -2.229346 0.545907 0.164937 22 8 0 -2.508424 -0.924548 1.823512 23 8 0 -1.477850 1.800766 -1.523566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168091 0.000000 3 C 2.922812 2.710879 0.000000 4 C 1.410101 2.919505 2.172677 0.000000 5 H 1.092638 2.423532 3.631211 2.234203 0.000000 6 H 2.234604 3.628510 2.423217 1.092512 2.694021 7 C 2.633728 1.394477 2.393781 2.985787 2.643375 8 H 3.265353 2.173059 3.394699 3.770424 2.896069 9 C 2.985325 2.393967 1.394236 2.636565 3.278773 10 H 3.769237 3.394746 2.172881 3.268648 3.891298 11 H 3.667130 3.801169 1.102221 2.561889 4.407499 12 H 2.558309 1.102298 3.801704 3.664705 2.504857 13 C 3.191483 2.519050 1.489625 2.834342 4.058395 14 H 4.279051 3.258029 2.118060 3.888570 5.079697 15 H 3.405730 3.295108 2.154337 2.889857 4.427035 16 C 2.833663 1.489943 2.519311 3.189168 3.516635 17 H 2.889110 2.154492 3.294907 3.400800 3.662198 18 H 3.886551 2.118149 3.258911 4.277202 4.438983 19 C 1.488379 2.825904 3.768936 2.330109 2.248156 20 C 2.330048 3.762578 2.831346 1.488024 3.345778 21 O 2.360406 3.703793 3.710692 2.360321 3.341963 22 O 2.503291 3.367245 4.839001 3.538878 2.931295 23 O 3.538910 4.832027 3.371427 2.503224 4.533013 6 7 8 9 10 6 H 0.000000 7 C 3.279426 0.000000 8 H 3.894044 1.099484 0.000000 9 C 2.644213 1.396745 2.171108 0.000000 10 H 2.898020 2.171096 2.509276 1.099485 0.000000 11 H 2.502585 3.396650 4.310714 2.172170 2.516180 12 H 4.406631 2.172173 2.515945 3.396869 4.310698 13 C 3.513562 2.889026 3.983529 2.494306 3.471565 14 H 4.437364 3.465063 4.492474 2.975299 3.810316 15 H 3.658337 3.838327 4.935587 3.395580 4.313429 16 C 4.055064 2.494497 3.471519 2.889668 3.984284 17 H 4.421571 3.395741 4.313640 3.838391 4.935565 18 H 5.077170 2.975527 3.809819 3.466641 4.494605 19 C 3.346301 3.780364 4.490000 4.182221 5.089534 20 C 2.248327 4.180869 5.088721 3.783036 4.494206 21 O 3.342450 4.535807 5.408589 4.538186 5.411654 22 O 4.533292 4.522832 5.115398 5.164697 6.110046 23 O 2.931970 5.163497 6.109976 4.525862 5.121218 11 12 13 14 15 11 H 0.000000 12 H 4.882529 0.000000 13 C 2.206117 3.506991 0.000000 14 H 2.593882 4.214069 1.126222 0.000000 15 H 2.488395 4.170544 1.124029 1.800346 0.000000 16 C 3.507104 2.205973 1.522315 2.170161 2.180388 17 H 4.169500 2.489275 2.180274 2.902689 2.292826 18 H 4.215725 2.591650 2.170856 2.261723 2.902915 19 C 4.458490 2.949227 3.487788 4.574266 3.331702 20 C 2.956340 4.452021 2.945230 3.968946 2.416819 21 O 4.107338 4.098930 3.348189 4.391245 2.762504 22 O 5.599784 3.102805 4.341479 5.343613 4.181533 23 O 3.110153 5.592516 3.470974 4.298652 2.690828 16 17 18 19 20 16 C 0.000000 17 H 1.124027 0.000000 18 H 1.125934 1.799944 0.000000 19 C 2.945016 2.416034 3.966477 0.000000 20 C 3.481878 3.321383 4.568734 2.279638 0.000000 21 O 3.343951 2.754065 4.385935 1.409518 1.409758 22 O 3.473717 2.695729 4.298173 1.220516 3.406836 23 O 4.333215 4.167918 5.335887 3.406628 1.220537 21 22 23 21 O 0.000000 22 O 2.234053 0.000000 23 O 2.233934 4.437607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293078 0.706075 -1.098864 2 6 0 -1.365050 1.357036 0.137050 3 6 0 -1.376167 -1.353815 0.131302 4 6 0 0.291213 -0.704023 -1.100827 5 1 0 -0.063172 1.349265 -1.907103 6 1 0 -0.069003 -1.344748 -1.909096 7 6 0 -2.304119 0.705362 -0.661722 8 1 0 -2.910999 1.265703 -1.387380 9 6 0 -2.309111 -0.691369 -0.665361 10 1 0 -2.919189 -1.243550 -1.394586 11 1 0 -1.220191 -2.439704 0.024493 12 1 0 -1.203294 2.442780 0.036773 13 6 0 -0.969108 -0.763930 1.437183 14 1 0 -1.697919 -1.131832 2.212979 15 1 0 0.039764 -1.154192 1.742656 16 6 0 -0.962770 0.758368 1.440774 17 1 0 0.049605 1.138608 1.747291 18 1 0 -1.687645 1.129862 2.218126 19 6 0 1.427359 1.138008 -0.237404 20 6 0 1.422791 -1.141625 -0.239286 21 8 0 2.077116 -0.003390 0.274228 22 8 0 1.890584 2.215950 0.098933 23 8 0 1.881468 -2.221647 0.096685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200414 0.8808389 0.6754050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565247907 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000026 0.000376 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504187945711E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089409 -0.000039010 -0.000088847 2 6 0.000033098 0.000052922 0.000176926 3 6 -0.000096575 -0.000081591 -0.000053974 4 6 0.000096877 0.000096014 0.000080088 5 1 0.000019065 0.000017344 0.000025645 6 1 -0.000027221 -0.000034999 -0.000025057 7 6 0.000017660 -0.000009741 -0.000010477 8 1 -0.000010935 -0.000014037 -0.000005379 9 6 0.000015521 0.000011297 0.000009028 10 1 0.000004134 0.000007226 0.000000951 11 1 0.000007372 0.000018727 0.000014183 12 1 -0.000007183 -0.000009283 -0.000018238 13 6 -0.000048270 0.000039440 0.000212445 14 1 0.000003203 -0.000011367 -0.000019973 15 1 -0.000010854 -0.000044526 0.000028005 16 6 -0.000004165 -0.000119913 -0.000291771 17 1 -0.000003229 0.000021003 -0.000052149 18 1 0.000086013 0.000095992 0.000050581 19 6 0.000042791 -0.000015176 -0.000036312 20 6 -0.000014260 -0.000015770 -0.000004904 21 8 0.000007380 0.000011869 -0.000010416 22 8 -0.000020554 0.000018339 0.000023401 23 8 -0.000000459 0.000005239 -0.000003755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291771 RMS 0.000064011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171289 RMS 0.000023875 Search for a saddle point. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 45 46 47 48 49 50 51 52 54 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07912 0.00109 0.00416 0.00674 0.01167 Eigenvalues --- 0.01400 0.01545 0.01967 0.02244 0.02485 Eigenvalues --- 0.02619 0.02894 0.03179 0.03588 0.03852 Eigenvalues --- 0.04505 0.04700 0.04898 0.05375 0.05940 Eigenvalues --- 0.06549 0.06885 0.07005 0.07370 0.07499 Eigenvalues --- 0.07775 0.08329 0.10111 0.10419 0.10934 Eigenvalues --- 0.11278 0.11608 0.12967 0.15219 0.15481 Eigenvalues --- 0.15663 0.16144 0.20419 0.23077 0.25180 Eigenvalues --- 0.28502 0.31224 0.32085 0.33529 0.33727 Eigenvalues --- 0.34264 0.34329 0.34358 0.34469 0.34621 Eigenvalues --- 0.35380 0.35792 0.35832 0.37004 0.39220 Eigenvalues --- 0.40459 0.44588 0.52366 0.55316 0.69222 Eigenvalues --- 0.88431 0.92573 1.027511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R8 R1 D15 D17 R2 1 0.54295 0.50991 0.15484 -0.15293 -0.14024 D36 D30 D60 D23 D68 1 -0.13369 0.13304 0.13203 -0.12970 0.12520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15731 0.50991 -0.00002 -0.07912 2 R2 -0.01386 -0.14024 0.00000 0.00109 3 R3 0.00860 -0.00149 0.00002 0.00416 4 R4 -0.00887 0.03624 0.00000 0.00674 5 R5 0.04969 -0.09276 0.00000 0.01167 6 R6 0.00664 -0.00482 -0.00001 0.01400 7 R7 -0.00241 -0.01319 0.00001 0.01545 8 R8 -0.14032 0.54295 -0.00001 0.01967 9 R9 0.03177 -0.10241 0.00000 0.02244 10 R10 0.00665 -0.00164 0.00000 0.02485 11 R11 0.02334 -0.01288 0.00000 0.02619 12 R12 0.00861 -0.00762 -0.00001 0.02894 13 R13 0.00047 0.02864 -0.00001 0.03179 14 R14 0.00129 -0.00134 0.00000 0.03588 15 R15 -0.02499 0.10128 -0.00001 0.03852 16 R16 0.00129 0.00455 -0.00001 0.04505 17 R17 0.00366 0.00036 -0.00001 0.04700 18 R18 0.00990 0.00631 -0.00001 0.04898 19 R19 -0.01268 0.00342 0.00000 0.05375 20 R20 0.37986 0.04283 0.00000 0.05940 21 R21 0.00395 0.00326 -0.00001 0.06549 22 R22 0.00403 -0.00635 0.00001 0.06885 23 R23 -0.00887 -0.00354 -0.00001 0.07005 24 R24 -0.01150 -0.03777 0.00000 0.07370 25 R25 -0.01143 0.02124 0.00000 0.07499 26 R26 -0.00368 0.02282 0.00000 0.07775 27 A1 -0.04557 0.00247 0.00000 0.08329 28 A2 0.06172 -0.08595 -0.00002 0.10111 29 A3 0.05008 -0.05090 0.00003 0.10419 30 A4 -0.01079 0.04350 0.00000 0.10934 31 A5 0.01810 0.01814 -0.00001 0.11278 32 A6 -0.04388 0.00785 -0.00001 0.11608 33 A7 0.03116 -0.07138 0.00002 0.12967 34 A8 -0.00438 -0.03182 0.00001 0.15219 35 A9 -0.00206 -0.03168 0.00000 0.15481 36 A10 0.02516 0.00781 0.00000 0.15663 37 A11 -0.07008 0.03527 -0.00001 0.16144 38 A12 0.03453 0.01069 0.00002 0.20419 39 A13 0.00003 -0.06788 0.00001 0.23077 40 A14 0.06915 -0.04400 0.00000 0.25180 41 A15 0.01867 -0.03696 -0.00001 0.28502 42 A16 -0.00808 0.03782 -0.00001 0.31224 43 A17 -0.02101 0.03011 0.00000 0.32085 44 A18 -0.00510 -0.00879 0.00001 0.33529 45 A19 0.08462 -0.02526 0.00000 0.33727 46 A20 -0.01878 0.04147 0.00000 0.34264 47 A21 -0.01406 0.01754 -0.00001 0.34329 48 A22 0.00582 -0.06656 0.00000 0.34358 49 A23 0.01737 -0.06771 -0.00001 0.34469 50 A24 -0.02153 0.02174 0.00000 0.34621 51 A25 -0.02609 0.01089 0.00000 0.35380 52 A26 0.01915 0.01519 0.00000 0.35792 53 A27 0.01210 -0.02218 0.00000 0.35832 54 A28 -0.00340 0.01779 0.00000 0.37004 55 A29 -0.00529 0.02068 0.00000 0.39220 56 A30 0.01034 -0.03609 0.00000 0.40459 57 A31 0.00990 -0.02109 0.00002 0.44588 58 A32 0.02013 -0.00257 -0.00001 0.52366 59 A33 -0.05354 0.02569 0.00000 0.55316 60 A34 -0.01370 -0.00477 0.00007 0.69222 61 A35 0.02152 -0.03620 -0.00012 0.88431 62 A36 0.01794 0.03476 -0.00027 0.92573 63 A37 -0.04906 -0.00089 -0.00002 1.02751 64 A38 0.07456 0.01031 0.000001000.00000 65 A39 0.06195 0.00099 0.000001000.00000 66 A40 0.05280 -0.02586 0.000001000.00000 67 A41 0.05851 0.00928 0.000001000.00000 68 A42 0.08083 0.03020 0.000001000.00000 69 A43 -0.35894 -0.02797 0.000001000.00000 70 A44 -0.01369 -0.00335 0.000001000.00000 71 A45 0.02497 0.00848 0.000001000.00000 72 A46 -0.01133 -0.00512 0.000001000.00000 73 A47 0.00267 -0.00630 0.000001000.00000 74 A48 0.00547 0.00460 0.000001000.00000 75 A49 -0.00815 0.00172 0.000001000.00000 76 A50 0.00697 -0.02526 0.000001000.00000 77 A51 -0.01062 0.04163 0.000001000.00000 78 D1 0.03569 0.00032 0.000001000.00000 79 D2 0.00492 0.00990 0.000001000.00000 80 D3 -0.02944 0.01497 0.000001000.00000 81 D4 0.03757 0.01372 0.000001000.00000 82 D5 0.00680 0.02331 0.000001000.00000 83 D6 -0.02756 0.02838 0.000001000.00000 84 D7 0.00956 0.00029 0.000001000.00000 85 D8 -0.02121 0.00988 0.000001000.00000 86 D9 -0.05557 0.01494 0.000001000.00000 87 D10 -0.01186 -0.01533 0.000001000.00000 88 D11 0.05569 -0.10421 0.000001000.00000 89 D12 -0.06021 0.06392 0.000001000.00000 90 D13 -0.05140 0.07559 0.000001000.00000 91 D14 0.01615 -0.01329 0.000001000.00000 92 D15 -0.09975 0.15484 0.000001000.00000 93 D16 0.03339 -0.06405 0.000001000.00000 94 D17 0.10094 -0.15293 0.000001000.00000 95 D18 -0.01497 0.01520 0.000001000.00000 96 D19 -0.01292 0.00078 0.000001000.00000 97 D20 -0.03089 0.00548 0.000001000.00000 98 D21 0.01141 0.01274 0.000001000.00000 99 D22 -0.00656 0.01743 0.000001000.00000 100 D23 0.08042 -0.12970 0.000001000.00000 101 D24 0.06244 -0.12501 0.000001000.00000 102 D25 -0.03185 0.03615 0.000001000.00000 103 D26 0.00383 0.05995 0.000001000.00000 104 D27 -0.01410 -0.04321 0.000001000.00000 105 D28 0.02157 -0.01940 0.000001000.00000 106 D29 -0.03531 0.10923 0.000001000.00000 107 D30 0.00036 0.13304 0.000001000.00000 108 D31 -0.03507 -0.01316 0.000001000.00000 109 D32 0.14471 0.00741 0.000001000.00000 110 D33 -0.21934 -0.03959 0.000001000.00000 111 D34 -0.01816 -0.10726 0.000001000.00000 112 D35 0.16162 -0.08669 0.000001000.00000 113 D36 -0.20243 -0.13369 0.000001000.00000 114 D37 -0.03910 0.03735 0.000001000.00000 115 D38 0.14068 0.05792 0.000001000.00000 116 D39 -0.22337 0.01092 0.000001000.00000 117 D40 -0.00306 0.02518 0.000001000.00000 118 D41 -0.00484 0.01252 0.000001000.00000 119 D42 0.01438 0.00934 0.000001000.00000 120 D43 -0.00189 0.04525 0.000001000.00000 121 D44 -0.00368 0.03259 0.000001000.00000 122 D45 0.01555 0.02941 0.000001000.00000 123 D46 0.01557 0.01555 0.000001000.00000 124 D47 0.01379 0.00288 0.000001000.00000 125 D48 0.03301 -0.00030 0.000001000.00000 126 D49 0.07182 -0.04057 0.000001000.00000 127 D50 0.08381 -0.02819 0.000001000.00000 128 D51 -0.00791 0.04627 0.000001000.00000 129 D52 0.00409 0.05864 0.000001000.00000 130 D53 0.08983 -0.11872 0.000001000.00000 131 D54 0.10183 -0.10634 0.000001000.00000 132 D55 -0.09683 -0.00661 0.000001000.00000 133 D56 -0.09711 -0.02532 0.000001000.00000 134 D57 -0.09744 0.03744 0.000001000.00000 135 D58 -0.10263 0.08797 0.000001000.00000 136 D59 -0.10292 0.06927 0.000001000.00000 137 D60 -0.10325 0.13203 0.000001000.00000 138 D61 -0.00880 -0.07966 0.000001000.00000 139 D62 -0.00908 -0.09837 0.000001000.00000 140 D63 -0.00941 -0.03560 0.000001000.00000 141 D64 0.01396 -0.03855 0.000001000.00000 142 D65 0.01970 -0.04763 0.000001000.00000 143 D66 -0.08080 0.01046 0.000001000.00000 144 D67 -0.07506 0.00137 0.000001000.00000 145 D68 -0.09338 0.12520 0.000001000.00000 146 D69 -0.08765 0.11612 0.000001000.00000 147 D70 -0.01228 -0.01966 0.000001000.00000 148 D71 -0.02266 -0.03767 0.000001000.00000 149 D72 0.01940 0.00737 0.000001000.00000 150 D73 0.00901 -0.01064 0.000001000.00000 151 D74 -0.04059 0.05259 0.000001000.00000 152 D75 -0.02633 0.02379 0.000001000.00000 153 D76 0.00084 -0.00364 0.000001000.00000 154 D77 0.05418 -0.02023 0.000001000.00000 155 D78 -0.12709 -0.03625 0.000001000.00000 156 D79 0.22600 -0.02524 0.000001000.00000 157 D80 0.06123 0.01518 0.000001000.00000 158 D81 -0.12004 -0.00084 0.000001000.00000 159 D82 0.23305 0.01016 0.000001000.00000 160 D83 0.05515 0.02215 0.000001000.00000 161 D84 -0.12613 0.00613 0.000001000.00000 162 D85 0.22696 0.01713 0.000001000.00000 163 D86 0.10110 -0.08285 0.000001000.00000 164 D87 -0.00265 -0.03732 0.000001000.00000 165 D88 0.01147 -0.04106 0.000001000.00000 166 D89 0.02031 -0.02817 0.000001000.00000 167 D90 0.00139 -0.02322 0.000001000.00000 168 D91 -0.00689 0.04679 0.000001000.00000 169 D92 -0.01140 0.05397 0.000001000.00000 RFO step: Lambda0=3.948130614D-09 Lambda=-2.37709326D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037457 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09710 0.00005 0.00000 0.00065 0.00065 4.09775 R2 2.66471 0.00001 0.00000 -0.00002 -0.00002 2.66469 R3 2.06479 0.00000 0.00000 -0.00002 -0.00002 2.06477 R4 2.81263 -0.00001 0.00000 -0.00005 -0.00005 2.81258 R5 2.63518 0.00000 0.00000 -0.00004 -0.00004 2.63514 R6 2.08304 0.00000 0.00000 -0.00001 -0.00001 2.08303 R7 2.81558 -0.00004 0.00000 -0.00004 -0.00004 2.81554 R8 4.10576 -0.00004 0.00000 -0.00051 -0.00051 4.10526 R9 2.63472 0.00002 0.00000 0.00002 0.00002 2.63474 R10 2.08290 0.00000 0.00000 0.00001 0.00001 2.08290 R11 2.81498 0.00002 0.00000 0.00004 0.00004 2.81502 R12 2.06455 0.00000 0.00000 0.00002 0.00002 2.06457 R13 2.81196 0.00001 0.00000 0.00006 0.00006 2.81202 R14 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R15 2.63946 0.00000 0.00000 0.00004 0.00004 2.63951 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07772 R17 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 R18 2.12411 -0.00002 0.00000 -0.00002 -0.00002 2.12409 R19 2.87676 -0.00017 0.00000 -0.00001 -0.00001 2.87675 R20 7.90195 -0.00003 0.00000 0.00005 0.00005 7.90201 R21 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R22 2.12771 0.00011 0.00000 0.00004 0.00004 2.12775 R23 2.66360 0.00001 0.00000 0.00006 0.00006 2.66367 R24 2.30644 0.00005 0.00000 0.00001 0.00001 2.30645 R25 2.66406 -0.00002 0.00000 -0.00006 -0.00006 2.66399 R26 2.30648 0.00001 0.00000 0.00002 0.00002 2.30650 A1 1.87552 -0.00002 0.00000 -0.00022 -0.00022 1.87530 A2 1.56637 -0.00001 0.00000 -0.00021 -0.00021 1.56616 A3 1.73733 0.00002 0.00000 0.00024 0.00024 1.73757 A4 2.19839 0.00001 0.00000 0.00008 0.00008 2.19847 A5 1.86713 0.00000 0.00000 0.00001 0.00001 1.86714 A6 2.10109 -0.00001 0.00000 0.00002 0.00002 2.10111 A7 1.61900 0.00001 0.00000 0.00008 0.00008 1.61907 A8 1.70283 0.00000 0.00000 -0.00014 -0.00014 1.70270 A9 1.74332 -0.00003 0.00000 -0.00029 -0.00029 1.74303 A10 2.10252 0.00000 0.00000 0.00002 0.00002 2.10254 A11 2.08894 -0.00002 0.00000 0.00007 0.00007 2.08901 A12 2.02167 0.00003 0.00000 0.00004 0.00004 2.02171 A13 1.61820 0.00001 0.00000 -0.00007 -0.00007 1.61813 A14 1.70226 0.00000 0.00000 -0.00016 -0.00016 1.70211 A15 1.74062 0.00001 0.00000 0.00045 0.00045 1.74107 A16 2.10297 0.00000 0.00000 0.00008 0.00008 2.10305 A17 2.08934 -0.00001 0.00000 -0.00015 -0.00015 2.08919 A18 2.02240 0.00000 0.00000 -0.00001 -0.00001 2.02239 A19 1.87475 0.00001 0.00000 0.00021 0.00021 1.87496 A20 2.19930 0.00000 0.00000 -0.00008 -0.00008 2.19922 A21 1.86740 0.00000 0.00000 -0.00001 -0.00001 1.86739 A22 1.56192 0.00001 0.00000 0.00031 0.00031 1.56223 A23 1.73889 0.00000 0.00000 -0.00039 -0.00039 1.73850 A24 2.10204 -0.00001 0.00000 0.00000 0.00000 2.10204 A25 2.10783 0.00000 0.00000 0.00001 0.00001 2.10785 A26 2.06147 -0.00003 0.00000 0.00003 0.00003 2.06150 A27 2.10127 0.00002 0.00000 -0.00002 -0.00002 2.10125 A28 2.06150 0.00000 0.00000 -0.00004 -0.00004 2.06146 A29 2.10790 -0.00001 0.00000 0.00003 0.00003 2.10792 A30 2.10125 0.00000 0.00000 0.00001 0.00001 2.10126 A31 1.87306 0.00001 0.00000 -0.00013 -0.00013 1.87294 A32 1.92412 0.00001 0.00000 0.00003 0.00003 1.92416 A33 1.98144 -0.00004 0.00000 -0.00001 -0.00001 1.98142 A34 1.85480 -0.00001 0.00000 0.00012 0.00012 1.85493 A35 1.90470 0.00002 0.00000 -0.00002 -0.00002 1.90468 A36 1.92071 0.00001 0.00000 0.00001 0.00001 1.92072 A37 1.58141 0.00002 0.00000 -0.00013 -0.00013 1.58128 A38 1.98080 0.00009 0.00000 0.00001 0.00001 1.98081 A39 1.92396 0.00000 0.00000 0.00003 0.00003 1.92399 A40 1.87310 -0.00001 0.00000 0.00003 0.00003 1.87313 A41 1.92056 -0.00006 0.00000 0.00001 0.00001 1.92057 A42 1.90592 -0.00007 0.00000 -0.00015 -0.00015 1.90577 A43 1.85455 0.00004 0.00000 0.00006 0.00006 1.85462 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A45 2.35327 0.00000 0.00000 0.00010 0.00010 2.35337 A46 2.02662 0.00000 0.00000 -0.00010 -0.00010 2.02652 A47 1.90331 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35375 0.00000 0.00000 -0.00006 -0.00006 2.35370 A49 2.02612 0.00000 0.00000 0.00006 0.00006 2.02618 A50 1.88350 0.00000 0.00000 -0.00001 -0.00001 1.88350 A51 0.68964 0.00001 0.00000 0.00030 0.00030 0.68994 D1 -1.03862 0.00000 0.00000 0.00053 0.00053 -1.03810 D2 3.12870 -0.00001 0.00000 0.00051 0.00051 3.12921 D3 1.06936 -0.00003 0.00000 0.00057 0.00057 1.06993 D4 1.19350 0.00000 0.00000 0.00048 0.00048 1.19399 D5 -0.92236 0.00000 0.00000 0.00047 0.00047 -0.92189 D6 -2.98170 -0.00002 0.00000 0.00053 0.00053 -2.98117 D7 -2.98121 0.00000 0.00000 0.00049 0.00049 -2.98072 D8 1.18612 -0.00001 0.00000 0.00047 0.00047 1.18659 D9 -0.87323 -0.00003 0.00000 0.00053 0.00053 -0.87269 D10 0.00293 -0.00002 0.00000 -0.00059 -0.00059 0.00234 D11 1.79195 0.00001 0.00000 -0.00005 -0.00005 1.79190 D12 -1.85084 -0.00002 0.00000 -0.00023 -0.00023 -1.85106 D13 -1.79217 0.00000 0.00000 -0.00017 -0.00017 -1.79234 D14 -0.00315 0.00003 0.00000 0.00036 0.00036 -0.00279 D15 2.63725 0.00000 0.00000 0.00019 0.00019 2.63744 D16 1.85515 -0.00001 0.00000 -0.00041 -0.00041 1.85474 D17 -2.63902 0.00002 0.00000 0.00013 0.00013 -2.63888 D18 0.00138 -0.00001 0.00000 -0.00005 -0.00005 0.00134 D19 1.93801 -0.00001 0.00000 -0.00012 -0.00012 1.93789 D20 -1.20697 -0.00001 0.00000 -0.00011 -0.00011 -1.20708 D21 -0.01118 0.00001 0.00000 0.00002 0.00002 -0.01116 D22 3.12703 0.00001 0.00000 0.00003 0.00003 3.12706 D23 -2.68089 -0.00001 0.00000 -0.00022 -0.00022 -2.68111 D24 0.45732 -0.00001 0.00000 -0.00021 -0.00021 0.45711 D25 -1.77528 -0.00001 0.00000 -0.00029 -0.00029 -1.77557 D26 1.19700 0.00000 0.00000 -0.00017 -0.00017 1.19683 D27 -0.02219 0.00000 0.00000 -0.00040 -0.00040 -0.02259 D28 2.95009 0.00001 0.00000 -0.00028 -0.00028 2.94982 D29 2.70982 0.00003 0.00000 -0.00001 -0.00001 2.70981 D30 -0.60109 0.00003 0.00000 0.00012 0.00012 -0.60097 D31 -1.15271 -0.00001 0.00000 -0.00051 -0.00051 -1.15322 D32 1.01058 -0.00001 0.00000 -0.00046 -0.00046 1.01012 D33 3.02311 0.00003 0.00000 -0.00035 -0.00035 3.02276 D34 0.57436 -0.00002 0.00000 -0.00057 -0.00057 0.57379 D35 2.73765 -0.00002 0.00000 -0.00052 -0.00052 2.73712 D36 -1.53300 0.00002 0.00000 -0.00041 -0.00041 -1.53342 D37 -2.95850 0.00000 0.00000 -0.00020 -0.00020 -2.95871 D38 -0.79521 0.00000 0.00000 -0.00016 -0.00016 -0.79537 D39 1.21732 0.00004 0.00000 -0.00005 -0.00005 1.21727 D40 1.03371 0.00001 0.00000 0.00054 0.00054 1.03425 D41 -1.19747 0.00001 0.00000 0.00046 0.00046 -1.19701 D42 2.97698 0.00001 0.00000 0.00044 0.00044 2.97742 D43 -3.13338 0.00001 0.00000 0.00059 0.00059 -3.13279 D44 0.91863 0.00000 0.00000 0.00050 0.00050 0.91913 D45 -1.19011 0.00001 0.00000 0.00048 0.00048 -1.18962 D46 -1.07407 0.00002 0.00000 0.00064 0.00064 -1.07343 D47 2.97793 0.00001 0.00000 0.00056 0.00056 2.97849 D48 0.86920 0.00001 0.00000 0.00054 0.00054 0.86973 D49 -1.19583 -0.00001 0.00000 -0.00017 -0.00017 -1.19600 D50 1.77693 -0.00001 0.00000 -0.00022 -0.00022 1.77671 D51 -2.94785 -0.00001 0.00000 0.00004 0.00004 -2.94781 D52 0.02491 -0.00001 0.00000 -0.00001 -0.00001 0.02491 D53 0.59871 0.00001 0.00000 0.00028 0.00028 0.59899 D54 -2.71172 0.00001 0.00000 0.00024 0.00024 -2.71148 D55 -3.02608 0.00001 0.00000 -0.00070 -0.00070 -3.02678 D56 -1.01319 0.00001 0.00000 -0.00061 -0.00061 -1.01380 D57 1.15090 0.00000 0.00000 -0.00058 -0.00058 1.15032 D58 1.53250 -0.00001 0.00000 -0.00086 -0.00086 1.53165 D59 -2.73779 0.00000 0.00000 -0.00076 -0.00076 -2.73855 D60 -0.57370 -0.00002 0.00000 -0.00074 -0.00074 -0.57443 D61 -1.22219 0.00001 0.00000 -0.00065 -0.00065 -1.22283 D62 0.79071 0.00001 0.00000 -0.00055 -0.00055 0.79016 D63 2.95480 0.00000 0.00000 -0.00052 -0.00052 2.95427 D64 0.00884 0.00001 0.00000 0.00006 0.00006 0.00890 D65 -3.12973 0.00001 0.00000 0.00006 0.00006 -3.12967 D66 -1.94022 0.00000 0.00000 -0.00001 -0.00001 -1.94022 D67 1.20441 0.00000 0.00000 -0.00001 -0.00001 1.20440 D68 2.68278 -0.00001 0.00000 -0.00013 -0.00013 2.68265 D69 -0.45578 -0.00001 0.00000 -0.00013 -0.00013 -0.45591 D70 0.00157 0.00000 0.00000 0.00001 0.00001 0.00158 D71 -2.97186 -0.00001 0.00000 0.00005 0.00005 -2.97181 D72 2.97451 0.00000 0.00000 0.00014 0.00014 2.97464 D73 0.00108 -0.00001 0.00000 0.00018 0.00018 0.00126 D74 1.66884 -0.00001 0.00000 -0.00013 -0.00013 1.66871 D75 -2.58998 0.00000 0.00000 -0.00019 -0.00019 -2.59018 D76 -0.52994 0.00002 0.00000 -0.00014 -0.00014 -0.53009 D77 -0.00002 0.00002 0.00000 0.00083 0.00083 0.00081 D78 -2.16516 -0.00001 0.00000 0.00077 0.00077 -2.16439 D79 2.08874 0.00001 0.00000 0.00078 0.00078 2.08952 D80 -2.08830 0.00002 0.00000 0.00101 0.00101 -2.08728 D81 2.02975 -0.00001 0.00000 0.00095 0.00095 2.03070 D82 0.00047 0.00001 0.00000 0.00096 0.00096 0.00143 D83 2.16592 0.00001 0.00000 0.00087 0.00087 2.16679 D84 0.00078 -0.00002 0.00000 0.00081 0.00081 0.00159 D85 -2.02850 0.00000 0.00000 0.00082 0.00082 -2.02768 D86 -1.41184 0.00002 0.00000 0.00066 0.00066 -1.41117 D87 0.01670 0.00000 0.00000 0.00002 0.00002 0.01672 D88 -3.12222 -0.00001 0.00000 0.00001 0.00001 -3.12221 D89 2.03058 -0.00001 0.00000 0.00009 0.00009 2.03067 D90 -1.11457 0.00000 0.00000 0.00010 0.00010 -1.11447 D91 -0.01583 0.00000 0.00000 -0.00005 -0.00005 -0.01588 D92 3.12337 0.00000 0.00000 -0.00005 -0.00005 3.12332 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.168966D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1681 2.26 1.5361 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4101 2.0305 1.5492 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0926 1.07 1.121 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4884 1.5587 1.511 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3945 1.1064 1.5044 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1023 1.07 1.1181 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4899 1.4772 1.5351 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1727 2.26 1.5361 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3942 1.3556 1.5044 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1022 1.07 1.1181 -DE/DX = 0.0 ! ! R11 R(3,13) 1.4896 1.5383 1.5351 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0925 1.07 1.121 -DE/DX = 0.0 ! ! R13 R(4,20) 1.488 1.5328 1.511 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0995 1.07 1.0931 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3967 1.5417 1.3443 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0995 1.07 1.0931 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1262 1.07 1.1192 -DE/DX = 0.0 ! ! R18 R(13,15) 1.124 1.07 1.1206 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5223 1.5411 1.5253 -DE/DX = -0.0002 ! ! R20 R(15,22) 4.1815 0.5079 4.3387 -DE/DX = 0.0 ! ! R21 R(16,17) 1.124 1.07 1.1192 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1259 1.07 1.1206 -DE/DX = 0.0001 ! ! R23 R(19,21) 1.4095 1.4488 1.3985 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2205 1.2584 1.2199 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4098 1.4488 1.3985 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2205 1.2584 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.4593 154.0508 109.5805 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.7464 63.8267 109.7058 -DE/DX = 0.0 ! ! A3 A(2,1,19) 99.5418 101.4923 113.1943 -DE/DX = 0.0 ! ! A4 A(4,1,5) 125.9582 126.7672 111.2693 -DE/DX = 0.0 ! ! A5 A(4,1,19) 106.9787 78.8483 104.1121 -DE/DX = 0.0 ! ! A6 A(5,1,19) 120.3835 148.9561 108.891 -DE/DX = 0.0 ! ! A7 A(1,2,7) 92.7617 88.5336 106.646 -DE/DX = 0.0 ! ! A8 A(1,2,12) 97.5651 146.085 110.3501 -DE/DX = 0.0 ! ! A9 A(1,2,16) 99.8849 105.2669 108.6738 -DE/DX = 0.0 ! ! A10 A(7,2,12) 120.4655 89.2346 112.6262 -DE/DX = 0.0 ! ! A11 A(7,2,16) 119.6873 150.2616 107.4634 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.8331 93.0208 110.8974 -DE/DX = 0.0 ! ! A13 A(4,3,9) 92.7158 108.6275 106.6455 -DE/DX = 0.0 ! ! A14 A(4,3,11) 97.5326 41.3121 110.3502 -DE/DX = 0.0 ! ! A15 A(4,3,13) 99.7302 115.1774 108.6735 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.4916 120.3409 112.6261 -DE/DX = 0.0 ! ! A17 A(9,3,13) 119.7105 119.2886 107.4642 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.875 120.3553 110.8973 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4155 32.9494 109.5802 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.0106 124.5757 111.2695 -DE/DX = 0.0 ! ! A21 A(1,4,20) 106.9939 107.8887 104.1121 -DE/DX = 0.0 ! ! A22 A(3,4,6) 89.4916 118.297 109.7057 -DE/DX = 0.0 ! ! A23 A(3,4,20) 99.631 99.0074 113.1943 -DE/DX = 0.0 ! ! A24 A(6,4,20) 120.4382 126.3972 108.8912 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.77 149.1011 119.6493 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.1135 87.9848 114.2238 -DE/DX = 0.0 ! ! A27 A(8,7,9) 120.3939 120.0688 126.1228 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.1152 119.8834 114.2239 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.7736 120.0436 119.6493 -DE/DX = 0.0 ! ! A30 A(7,9,10) 120.3927 120.0688 126.1227 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.3185 110.2656 109.062 -DE/DX = 0.0 ! ! A32 A(3,13,15) 110.2441 108.0614 109.3267 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.528 110.5385 110.0689 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2725 109.6334 107.6044 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1313 108.6117 110.3234 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.0486 109.722 110.4053 -DE/DX = 0.0 ! ! A37 A(13,15,22) 90.6082 163.0117 86.7488 -DE/DX = 0.0 ! ! A38 A(2,16,13) 113.4915 81.4396 110.0687 -DE/DX = 0.0001 ! ! A39 A(2,16,17) 110.2346 127.3149 109.0614 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.3207 114.998 109.3272 -DE/DX = 0.0 ! ! A41 A(13,16,17) 110.0398 108.6117 110.3233 -DE/DX = -0.0001 ! ! A42 A(13,16,18) 109.2013 109.722 110.4055 -DE/DX = -0.0001 ! ! A43 A(17,16,18) 106.258 109.6334 107.6046 -DE/DX = 0.0 ! ! A44 A(1,19,21) 109.0503 137.1652 111.0624 -DE/DX = 0.0 ! ! A45 A(1,19,22) 134.8327 97.3735 133.2286 -DE/DX = 0.0 ! ! A46 A(21,19,22) 116.1167 124.2738 115.7008 -DE/DX = 0.0 ! ! A47 A(4,20,21) 109.0514 111.4582 111.0625 -DE/DX = 0.0 ! ! A48 A(4,20,23) 134.8602 124.2679 133.2286 -DE/DX = 0.0 ! ! A49 A(21,20,23) 116.0882 124.2738 115.7009 -DE/DX = 0.0 ! ! A50 A(19,21,20) 107.9168 101.1473 109.635 -DE/DX = 0.0 ! ! A51 A(15,22,19) 39.5135 60.7468 37.0245 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.5088 -100.577 -55.8826 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.2614 172.9788 -178.5098 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 61.2697 52.7229 59.6915 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 68.3827 20.37 66.5542 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -52.8471 -66.0741 -56.0731 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -170.8389 173.6699 -177.8718 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -170.8107 171.3282 -171.6012 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 67.9595 84.8841 65.7716 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -50.0322 -35.3718 -56.0271 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.168 0.978 -0.0009 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 102.6711 90.7002 121.4995 -DE/DX = 0.0 ! ! D12 D(2,1,4,20) -106.0451 -77.7471 -121.3638 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.6837 -105.1094 -121.5016 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.1806 -15.3872 -0.0012 -DE/DX = 0.0 ! ! D15 D(5,1,4,20) 151.1032 176.1655 117.1356 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 106.2923 94.3604 121.3621 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -151.2046 -175.9175 -117.1375 -DE/DX = 0.0 ! ! D18 D(19,1,4,20) 0.0792 15.6352 -0.0008 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 111.0398 141.0296 119.6861 -DE/DX = 0.0 ! ! D20 D(2,1,19,22) -69.154 -26.0754 -61.4249 -DE/DX = 0.0 ! ! D21 D(4,1,19,21) -0.6403 -12.4992 0.7607 -DE/DX = 0.0 ! ! D22 D(4,1,19,22) 179.1658 -179.6042 179.6497 -DE/DX = 0.0 ! ! D23 D(5,1,19,21) -153.6037 -161.3172 -118.0139 -DE/DX = 0.0 ! ! D24 D(5,1,19,22) 26.2025 31.5779 60.8751 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -101.7162 -125.5497 -121.8943 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 68.5828 31.0128 58.7963 -DE/DX = 0.0 ! ! D27 D(12,2,7,8) -1.2711 20.606 -0.7063 -DE/DX = 0.0 ! ! D28 D(12,2,7,9) 169.0279 177.1685 179.9844 -DE/DX = 0.0 ! ! D29 D(16,2,7,8) 155.2611 115.3592 121.7212 -DE/DX = 0.0 ! ! D30 D(16,2,7,9) -34.4399 -88.0783 -57.5881 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) -66.0455 2.9085 -59.993 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 57.9018 109.8309 178.8456 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) 173.2114 -104.9306 61.4399 -DE/DX = 0.0 ! ! D34 D(7,2,16,13) 32.9084 118.0154 55.0508 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) 156.8558 -135.0622 -66.1106 -DE/DX = 0.0 ! ! D36 D(7,2,16,18) -87.8347 10.1763 176.4837 -DE/DX = 0.0 ! ! D37 D(12,2,16,13) -169.5096 -148.2342 178.5427 -DE/DX = 0.0 ! ! D38 D(12,2,16,17) -45.5623 -41.3118 57.3813 -DE/DX = 0.0 ! ! D39 D(12,2,16,18) 69.7473 103.9267 -60.0244 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 59.2273 61.6349 55.8839 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -68.61 -49.119 -66.5527 -DE/DX = 0.0 ! ! D42 D(9,3,4,20) 170.5684 170.7363 171.6024 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) -179.5292 176.7202 178.5109 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 52.6335 65.9663 56.0742 -DE/DX = 0.0 ! ! D45 D(11,3,4,20) -68.1881 -74.1785 -65.7706 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -61.5399 -75.1592 -59.6906 -DE/DX = 0.0 ! ! D47 D(13,3,4,6) 170.6228 174.0869 177.8727 -DE/DX = 0.0 ! ! D48 D(13,3,4,20) 49.8012 33.9421 56.0279 -DE/DX = 0.0 ! ! D49 D(4,3,9,7) -68.5159 -139.6874 -58.797 -DE/DX = 0.0 ! ! D50 D(4,3,9,10) 101.8106 39.5662 121.8949 -DE/DX = 0.0 ! ! D51 D(11,3,9,7) -168.8991 176.4621 -179.9848 -DE/DX = 0.0 ! ! D52 D(11,3,9,10) 1.4274 -4.2843 0.7071 -DE/DX = 0.0 ! ! D53 D(13,3,9,7) 34.3033 -4.9542 57.5873 -DE/DX = 0.0 ! ! D54 D(13,3,9,10) -155.3701 174.2995 -121.7209 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -173.3816 -70.6187 -178.8427 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -58.0512 49.1926 -61.4372 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 65.9418 169.273 59.9953 -DE/DX = 0.0 ! ! D58 D(9,3,13,14) 87.806 157.4415 66.1139 -DE/DX = 0.0 ! ! D59 D(9,3,13,15) -156.8636 -82.7473 -176.4807 -DE/DX = 0.0 ! ! D60 D(9,3,13,16) -32.8705 37.3331 -55.0482 -DE/DX = 0.0 ! ! D61 D(11,3,13,14) -70.0261 -23.975 -57.3784 -DE/DX = 0.0 ! ! D62 D(11,3,13,15) 45.3043 95.8362 60.0271 -DE/DX = 0.0 ! ! D63 D(11,3,13,16) 169.2974 -144.0834 -178.5405 -DE/DX = 0.0 ! ! D64 D(1,4,20,21) 0.5063 -18.9409 -0.7594 -DE/DX = 0.0 ! ! D65 D(1,4,20,23) -179.3203 160.9113 -179.6484 -DE/DX = 0.0 ! ! D66 D(3,4,20,21) -111.1662 -51.6287 -119.6844 -DE/DX = 0.0 ! ! D67 D(3,4,20,23) 69.0073 128.2235 61.4267 -DE/DX = 0.0 ! ! D68 D(6,4,20,21) 153.7121 172.8804 118.0156 -DE/DX = 0.0 ! ! D69 D(6,4,20,23) -26.1144 -7.2674 -60.8733 -DE/DX = 0.0 ! ! D70 D(2,7,9,3) 0.0898 1.5653 0.0002 -DE/DX = 0.0 ! ! D71 D(2,7,9,10) -170.275 -177.6881 179.2558 -DE/DX = 0.0 ! ! D72 D(8,7,9,3) 170.4268 167.9138 -179.2567 -DE/DX = 0.0 ! ! D73 D(8,7,9,10) 0.062 -11.3396 -0.0011 -DE/DX = 0.0 ! ! D74 D(3,13,15,22) 95.6172 139.7991 85.0316 -DE/DX = 0.0 ! ! D75 D(14,13,15,22) -148.3951 -99.9924 -156.6491 -DE/DX = 0.0 ! ! D76 D(16,13,15,22) -30.3636 19.2073 -36.1971 -DE/DX = 0.0 ! ! D77 D(3,13,16,2) -0.0012 -46.0412 -0.0017 -DE/DX = 0.0 ! ! D78 D(3,13,16,17) -124.0545 -172.6366 120.4016 -DE/DX = 0.0 ! ! D79 D(3,13,16,18) 119.6761 67.5379 -120.789 -DE/DX = 0.0 ! ! D80 D(14,13,16,2) -119.6506 -167.1365 -120.4059 -DE/DX = 0.0 ! ! D81 D(14,13,16,17) 116.2962 66.2681 -0.0026 -DE/DX = 0.0 ! ! D82 D(14,13,16,18) 0.0268 -53.5574 118.8068 -DE/DX = 0.0 ! ! D83 D(15,13,16,2) 124.0981 73.038 120.785 -DE/DX = 0.0 ! ! D84 D(15,13,16,17) 0.0448 -53.5574 -118.8118 -DE/DX = 0.0 ! ! D85 D(15,13,16,18) -116.2246 -173.3829 -0.0023 -DE/DX = 0.0 ! ! D86 D(13,15,22,19) -80.8922 175.8169 -70.9255 -DE/DX = 0.0 ! ! D87 D(1,19,21,20) 0.9566 3.5702 -1.2797 -DE/DX = 0.0 ! ! D88 D(22,19,21,20) -178.8902 168.0351 179.6187 -DE/DX = 0.0 ! ! D89 D(1,19,22,15) 116.3439 66.9806 106.0219 -DE/DX = 0.0 ! ! D90 D(21,19,22,15) -63.8602 -102.4393 -75.1287 -DE/DX = 0.0 ! ! D91 D(4,20,21,19) -0.9071 11.8171 1.2791 -DE/DX = 0.0 ! ! D92 D(23,20,21,19) 178.956 -168.0351 -179.6192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285008 -0.681040 0.699416 2 6 0 0.618247 0.128828 2.496319 3 6 0 1.254398 1.791134 0.451590 4 6 0 0.041987 0.183837 -0.365220 5 1 0 0.180368 -1.647588 0.906943 6 1 0 0.806513 0.006478 -1.125237 7 6 0 1.905081 0.053791 1.964349 8 1 0 2.586292 -0.759723 2.252470 9 6 0 2.232430 0.909635 0.910182 10 1 0 3.173916 0.777182 0.357980 11 1 0 1.401897 2.351634 -0.485947 12 1 0 0.258261 -0.640359 3.199045 13 6 0 0.279809 2.377865 1.413311 14 1 0 0.743522 3.315616 1.830408 15 1 0 -0.652396 2.700294 0.874355 16 6 0 -0.077644 1.444652 2.561695 17 1 0 -1.190759 1.294097 2.603467 18 1 0 0.211744 1.928855 3.536133 19 6 0 -1.720310 -0.452253 1.020098 20 6 0 -1.190737 0.947184 -0.699750 21 8 0 -2.229346 0.545907 0.164937 22 8 0 -2.508424 -0.924548 1.823512 23 8 0 -1.477850 1.800766 -1.523566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168091 0.000000 3 C 2.922812 2.710879 0.000000 4 C 1.410101 2.919505 2.172677 0.000000 5 H 1.092638 2.423532 3.631211 2.234203 0.000000 6 H 2.234604 3.628510 2.423217 1.092512 2.694021 7 C 2.633728 1.394477 2.393781 2.985787 2.643375 8 H 3.265353 2.173059 3.394699 3.770424 2.896069 9 C 2.985325 2.393967 1.394236 2.636565 3.278773 10 H 3.769237 3.394746 2.172881 3.268648 3.891298 11 H 3.667130 3.801169 1.102221 2.561889 4.407499 12 H 2.558309 1.102298 3.801704 3.664705 2.504857 13 C 3.191483 2.519050 1.489625 2.834342 4.058395 14 H 4.279051 3.258029 2.118060 3.888570 5.079697 15 H 3.405730 3.295108 2.154337 2.889857 4.427035 16 C 2.833663 1.489943 2.519311 3.189168 3.516635 17 H 2.889110 2.154492 3.294907 3.400800 3.662198 18 H 3.886551 2.118149 3.258911 4.277202 4.438983 19 C 1.488379 2.825904 3.768936 2.330109 2.248156 20 C 2.330048 3.762578 2.831346 1.488024 3.345778 21 O 2.360406 3.703793 3.710692 2.360321 3.341963 22 O 2.503291 3.367245 4.839001 3.538878 2.931295 23 O 3.538910 4.832027 3.371427 2.503224 4.533013 6 7 8 9 10 6 H 0.000000 7 C 3.279426 0.000000 8 H 3.894044 1.099484 0.000000 9 C 2.644213 1.396745 2.171108 0.000000 10 H 2.898020 2.171096 2.509276 1.099485 0.000000 11 H 2.502585 3.396650 4.310714 2.172170 2.516180 12 H 4.406631 2.172173 2.515945 3.396869 4.310698 13 C 3.513562 2.889026 3.983529 2.494306 3.471565 14 H 4.437364 3.465063 4.492474 2.975299 3.810316 15 H 3.658337 3.838327 4.935587 3.395580 4.313429 16 C 4.055064 2.494497 3.471519 2.889668 3.984284 17 H 4.421571 3.395741 4.313640 3.838391 4.935565 18 H 5.077170 2.975527 3.809819 3.466641 4.494605 19 C 3.346301 3.780364 4.490000 4.182221 5.089534 20 C 2.248327 4.180869 5.088721 3.783036 4.494206 21 O 3.342450 4.535807 5.408589 4.538186 5.411654 22 O 4.533292 4.522832 5.115398 5.164697 6.110046 23 O 2.931970 5.163497 6.109976 4.525862 5.121218 11 12 13 14 15 11 H 0.000000 12 H 4.882529 0.000000 13 C 2.206117 3.506991 0.000000 14 H 2.593882 4.214069 1.126222 0.000000 15 H 2.488395 4.170544 1.124029 1.800346 0.000000 16 C 3.507104 2.205973 1.522315 2.170161 2.180388 17 H 4.169500 2.489275 2.180274 2.902689 2.292826 18 H 4.215725 2.591650 2.170856 2.261723 2.902915 19 C 4.458490 2.949227 3.487788 4.574266 3.331702 20 C 2.956340 4.452021 2.945230 3.968946 2.416819 21 O 4.107338 4.098930 3.348189 4.391245 2.762504 22 O 5.599784 3.102805 4.341479 5.343613 4.181533 23 O 3.110153 5.592516 3.470974 4.298652 2.690828 16 17 18 19 20 16 C 0.000000 17 H 1.124027 0.000000 18 H 1.125934 1.799944 0.000000 19 C 2.945016 2.416034 3.966477 0.000000 20 C 3.481878 3.321383 4.568734 2.279638 0.000000 21 O 3.343951 2.754065 4.385935 1.409518 1.409758 22 O 3.473717 2.695729 4.298173 1.220516 3.406836 23 O 4.333215 4.167918 5.335887 3.406628 1.220537 21 22 23 21 O 0.000000 22 O 2.234053 0.000000 23 O 2.233934 4.437607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293078 0.706075 -1.098864 2 6 0 -1.365050 1.357036 0.137050 3 6 0 -1.376167 -1.353815 0.131302 4 6 0 0.291213 -0.704023 -1.100827 5 1 0 -0.063172 1.349265 -1.907103 6 1 0 -0.069003 -1.344748 -1.909096 7 6 0 -2.304119 0.705362 -0.661722 8 1 0 -2.910999 1.265703 -1.387380 9 6 0 -2.309111 -0.691369 -0.665361 10 1 0 -2.919189 -1.243550 -1.394586 11 1 0 -1.220191 -2.439704 0.024493 12 1 0 -1.203294 2.442780 0.036773 13 6 0 -0.969108 -0.763930 1.437183 14 1 0 -1.697919 -1.131832 2.212979 15 1 0 0.039764 -1.154192 1.742656 16 6 0 -0.962770 0.758368 1.440774 17 1 0 0.049605 1.138608 1.747291 18 1 0 -1.687645 1.129862 2.218126 19 6 0 1.427359 1.138008 -0.237404 20 6 0 1.422791 -1.141625 -0.239286 21 8 0 2.077116 -0.003390 0.274228 22 8 0 1.890584 2.215950 0.098933 23 8 0 1.881468 -2.221647 0.096685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200414 0.8808389 0.6754050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45664 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19009 -1.18109 -0.97164 -0.89239 -0.86945 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65437 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58327 -0.57024 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45540 -0.45529 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11565 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14741 0.15450 0.15536 0.15770 Alpha virt. eigenvalues -- 0.15895 0.16386 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081202 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080298 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206250 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829263 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.148500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859936 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149426 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859906 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861927 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151538 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892447 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151422 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897088 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677401 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677181 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264529 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263296 Mulliken charges: 1 1 C -0.204103 2 C -0.081202 3 C -0.080298 4 C -0.206250 5 H 0.170520 6 H 0.170737 7 C -0.148500 8 H 0.140064 9 C -0.149426 10 H 0.140094 11 H 0.138115 12 H 0.138073 13 C -0.151538 14 H 0.102878 15 H 0.107553 16 C -0.151422 17 H 0.107416 18 H 0.102912 19 C 0.322599 20 C 0.322819 21 O -0.264529 22 O -0.263216 23 O -0.263296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033583 2 C 0.056871 3 C 0.057817 4 C -0.035513 7 C -0.008436 9 C -0.009333 13 C 0.058894 16 C 0.058906 19 C 0.322599 20 C 0.322819 21 O -0.264529 22 O -0.263216 23 O -0.263296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0115 Z= -1.7782 Tot= 5.5638 N-N= 4.705565247907D+02 E-N=-8.432647167545D+02 KE=-4.715038785279D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FTS|RAM1|ZDO|C10H10O3|SA4213|16-Dec-201 5|0||# opt=(qst2,noeigen) freq am1 geom=connectivity integral=grid=ult rafine||OptFreq_Exo_QST2_SemiAM1 SA4213TS||0,1|C,-0.2850082576,-0.6810 395267,0.6994158157|C,0.6182470507,0.1288279492,2.4963194073|C,1.25439 8237,1.7911341258,0.4515902209|C,0.0419865518,0.1838368779,-0.36521993 93|H,0.180368379,-1.6475876912,0.9069430693|H,0.8065125755,0.006478136 8,-1.125237092|C,1.9050811711,0.0537908078,1.9643491559|H,2.5862920572 ,-0.7597226261,2.252469642|C,2.2324298892,0.9096350829,0.9101818939|H, 3.1739162408,0.7771819329,0.3579803474|H,1.4018974489,2.3516337459,-0. 4859471525|H,0.2582610647,-0.6403585592,3.1990453641|C,0.2798094605,2. 3778650673,1.4133111714|H,0.7435224604,3.3156160732,1.8304083377|H,-0. 6523958786,2.7002942182,0.874355471|C,-0.0776438972,1.4446519679,2.561 6947249|H,-1.1907588376,1.2940970661,2.6034665338|H,0.2117435819,1.928 8550257,3.5361328564|C,-1.7203099654,-0.4522530783,1.0200982052|C,-1.1 907369644,0.9471840879,-0.6997500011|O,-2.2293460269,0.545906955,0.164 937297|O,-2.5084235891,-0.9245483646,1.8235124131|O,-1.4778499418,1.80 07663357,-1.5235664522||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05041 88|RMSD=8.264e-009|RMSF=6.401e-005|Dipole=2.1260078,-0.2282529,0.46863 85|PG=C01 [X(C10H10O3)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 18:21:27 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.chk" --------------------------------- OptFreq_Exo_QST2_SemiAM1 SA4213TS --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2850082576,-0.6810395267,0.6994158157 C,0,0.6182470507,0.1288279492,2.4963194073 C,0,1.254398237,1.7911341258,0.4515902209 C,0,0.0419865518,0.1838368779,-0.3652199393 H,0,0.180368379,-1.6475876912,0.9069430693 H,0,0.8065125755,0.0064781368,-1.125237092 C,0,1.9050811711,0.0537908078,1.9643491559 H,0,2.5862920572,-0.7597226261,2.252469642 C,0,2.2324298892,0.9096350829,0.9101818939 H,0,3.1739162408,0.7771819329,0.3579803474 H,0,1.4018974489,2.3516337459,-0.4859471525 H,0,0.2582610647,-0.6403585592,3.1990453641 C,0,0.2798094605,2.3778650673,1.4133111714 H,0,0.7435224604,3.3156160732,1.8304083377 H,0,-0.6523958786,2.7002942182,0.874355471 C,0,-0.0776438972,1.4446519679,2.5616947249 H,0,-1.1907588376,1.2940970661,2.6034665338 H,0,0.2117435819,1.9288550257,3.5361328564 C,0,-1.7203099654,-0.4522530783,1.0200982052 C,0,-1.1907369644,0.9471840879,-0.6997500011 O,0,-2.2293460269,0.545906955,0.164937297 O,0,-2.5084235891,-0.9245483646,1.8235124131 O,0,-1.4778499418,1.8007663357,-1.5235664522 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1681 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4101 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4884 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3945 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.4899 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1727 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3942 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.4896 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.488 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3967 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.124 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5223 calculate D2E/DX2 analytically ! ! R20 R(15,22) 4.1815 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1259 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4095 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4098 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.4593 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 89.7464 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 99.5418 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 125.9582 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 106.9787 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 120.3835 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 92.7617 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 97.5651 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 99.8849 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.4655 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 119.6873 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.8331 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 92.7158 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 97.5326 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 99.7302 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.4916 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 119.7105 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.875 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.4155 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.0106 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 106.9939 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 89.4916 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 99.631 calculate D2E/DX2 analytically ! ! A24 A(6,4,20) 120.4382 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.77 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.1135 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 120.3939 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.1152 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.7736 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.3927 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.3185 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 110.2441 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.528 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2725 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.1313 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.0486 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 90.6082 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 113.4915 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 110.2346 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.3207 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.0398 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2013 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 106.258 calculate D2E/DX2 analytically ! ! A44 A(1,19,21) 109.0503 calculate D2E/DX2 analytically ! ! A45 A(1,19,22) 134.8327 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 116.1167 calculate D2E/DX2 analytically ! ! A47 A(4,20,21) 109.0514 calculate D2E/DX2 analytically ! ! A48 A(4,20,23) 134.8602 calculate D2E/DX2 analytically ! ! A49 A(21,20,23) 116.0882 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 107.9168 calculate D2E/DX2 analytically ! ! A51 A(15,22,19) 39.5135 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.5088 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.2614 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 61.2697 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 68.3827 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -52.8471 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -170.8389 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) -170.8107 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 67.9595 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -50.0322 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.168 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 102.6711 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,20) -106.0451 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -102.6837 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.1806 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,20) 151.1032 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) 106.2923 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) -151.2046 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,20) 0.0792 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 111.0398 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,22) -69.154 calculate D2E/DX2 analytically ! ! D21 D(4,1,19,21) -0.6403 calculate D2E/DX2 analytically ! ! D22 D(4,1,19,22) 179.1658 calculate D2E/DX2 analytically ! ! D23 D(5,1,19,21) -153.6037 calculate D2E/DX2 analytically ! ! D24 D(5,1,19,22) 26.2025 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -101.7162 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,9) 68.5828 calculate D2E/DX2 analytically ! ! D27 D(12,2,7,8) -1.2711 calculate D2E/DX2 analytically ! ! D28 D(12,2,7,9) 169.0279 calculate D2E/DX2 analytically ! ! D29 D(16,2,7,8) 155.2611 calculate D2E/DX2 analytically ! ! D30 D(16,2,7,9) -34.4399 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) -66.0455 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 57.9018 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) 173.2114 calculate D2E/DX2 analytically ! ! D34 D(7,2,16,13) 32.9084 calculate D2E/DX2 analytically ! ! D35 D(7,2,16,17) 156.8558 calculate D2E/DX2 analytically ! ! D36 D(7,2,16,18) -87.8347 calculate D2E/DX2 analytically ! ! D37 D(12,2,16,13) -169.5096 calculate D2E/DX2 analytically ! ! D38 D(12,2,16,17) -45.5623 calculate D2E/DX2 analytically ! ! D39 D(12,2,16,18) 69.7473 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) 59.2273 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,6) -68.61 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,20) 170.5684 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) -179.5292 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,6) 52.6335 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,20) -68.1881 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) -61.5399 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,6) 170.6228 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,20) 49.8012 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,7) -68.5159 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,10) 101.8106 calculate D2E/DX2 analytically ! ! D51 D(11,3,9,7) -168.8991 calculate D2E/DX2 analytically ! ! D52 D(11,3,9,10) 1.4274 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,7) 34.3033 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,10) -155.3701 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -173.3816 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) -58.0512 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,16) 65.9418 calculate D2E/DX2 analytically ! ! D58 D(9,3,13,14) 87.806 calculate D2E/DX2 analytically ! ! D59 D(9,3,13,15) -156.8636 calculate D2E/DX2 analytically ! ! D60 D(9,3,13,16) -32.8705 calculate D2E/DX2 analytically ! ! D61 D(11,3,13,14) -70.0261 calculate D2E/DX2 analytically ! ! D62 D(11,3,13,15) 45.3043 calculate D2E/DX2 analytically ! ! D63 D(11,3,13,16) 169.2974 calculate D2E/DX2 analytically ! ! D64 D(1,4,20,21) 0.5063 calculate D2E/DX2 analytically ! ! D65 D(1,4,20,23) -179.3203 calculate D2E/DX2 analytically ! ! D66 D(3,4,20,21) -111.1662 calculate D2E/DX2 analytically ! ! D67 D(3,4,20,23) 69.0073 calculate D2E/DX2 analytically ! ! D68 D(6,4,20,21) 153.7121 calculate D2E/DX2 analytically ! ! D69 D(6,4,20,23) -26.1144 calculate D2E/DX2 analytically ! ! D70 D(2,7,9,3) 0.0898 calculate D2E/DX2 analytically ! ! D71 D(2,7,9,10) -170.275 calculate D2E/DX2 analytically ! ! D72 D(8,7,9,3) 170.4268 calculate D2E/DX2 analytically ! ! D73 D(8,7,9,10) 0.062 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,22) 95.6172 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,22) -148.3951 calculate D2E/DX2 analytically ! ! D76 D(16,13,15,22) -30.3636 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,2) -0.0012 calculate D2E/DX2 analytically ! ! D78 D(3,13,16,17) -124.0545 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,18) 119.6761 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,2) -119.6506 calculate D2E/DX2 analytically ! ! D81 D(14,13,16,17) 116.2962 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,18) 0.0268 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,2) 124.0981 calculate D2E/DX2 analytically ! ! D84 D(15,13,16,17) 0.0448 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,18) -116.2246 calculate D2E/DX2 analytically ! ! D86 D(13,15,22,19) -80.8922 calculate D2E/DX2 analytically ! ! D87 D(1,19,21,20) 0.9566 calculate D2E/DX2 analytically ! ! D88 D(22,19,21,20) -178.8902 calculate D2E/DX2 analytically ! ! D89 D(1,19,22,15) 116.3439 calculate D2E/DX2 analytically ! ! D90 D(21,19,22,15) -63.8602 calculate D2E/DX2 analytically ! ! D91 D(4,20,21,19) -0.9071 calculate D2E/DX2 analytically ! ! D92 D(23,20,21,19) 178.956 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285008 -0.681040 0.699416 2 6 0 0.618247 0.128828 2.496319 3 6 0 1.254398 1.791134 0.451590 4 6 0 0.041987 0.183837 -0.365220 5 1 0 0.180368 -1.647588 0.906943 6 1 0 0.806513 0.006478 -1.125237 7 6 0 1.905081 0.053791 1.964349 8 1 0 2.586292 -0.759723 2.252470 9 6 0 2.232430 0.909635 0.910182 10 1 0 3.173916 0.777182 0.357980 11 1 0 1.401897 2.351634 -0.485947 12 1 0 0.258261 -0.640359 3.199045 13 6 0 0.279809 2.377865 1.413311 14 1 0 0.743522 3.315616 1.830408 15 1 0 -0.652396 2.700294 0.874355 16 6 0 -0.077644 1.444652 2.561695 17 1 0 -1.190759 1.294097 2.603467 18 1 0 0.211744 1.928855 3.536133 19 6 0 -1.720310 -0.452253 1.020098 20 6 0 -1.190737 0.947184 -0.699750 21 8 0 -2.229346 0.545907 0.164937 22 8 0 -2.508424 -0.924548 1.823512 23 8 0 -1.477850 1.800766 -1.523566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168091 0.000000 3 C 2.922812 2.710879 0.000000 4 C 1.410101 2.919505 2.172677 0.000000 5 H 1.092638 2.423532 3.631211 2.234203 0.000000 6 H 2.234604 3.628510 2.423217 1.092512 2.694021 7 C 2.633728 1.394477 2.393781 2.985787 2.643375 8 H 3.265353 2.173059 3.394699 3.770424 2.896069 9 C 2.985325 2.393967 1.394236 2.636565 3.278773 10 H 3.769237 3.394746 2.172881 3.268648 3.891298 11 H 3.667130 3.801169 1.102221 2.561889 4.407499 12 H 2.558309 1.102298 3.801704 3.664705 2.504857 13 C 3.191483 2.519050 1.489625 2.834342 4.058395 14 H 4.279051 3.258029 2.118060 3.888570 5.079697 15 H 3.405730 3.295108 2.154337 2.889857 4.427035 16 C 2.833663 1.489943 2.519311 3.189168 3.516635 17 H 2.889110 2.154492 3.294907 3.400800 3.662198 18 H 3.886551 2.118149 3.258911 4.277202 4.438983 19 C 1.488379 2.825904 3.768936 2.330109 2.248156 20 C 2.330048 3.762578 2.831346 1.488024 3.345778 21 O 2.360406 3.703793 3.710692 2.360321 3.341963 22 O 2.503291 3.367245 4.839001 3.538878 2.931295 23 O 3.538910 4.832027 3.371427 2.503224 4.533013 6 7 8 9 10 6 H 0.000000 7 C 3.279426 0.000000 8 H 3.894044 1.099484 0.000000 9 C 2.644213 1.396745 2.171108 0.000000 10 H 2.898020 2.171096 2.509276 1.099485 0.000000 11 H 2.502585 3.396650 4.310714 2.172170 2.516180 12 H 4.406631 2.172173 2.515945 3.396869 4.310698 13 C 3.513562 2.889026 3.983529 2.494306 3.471565 14 H 4.437364 3.465063 4.492474 2.975299 3.810316 15 H 3.658337 3.838327 4.935587 3.395580 4.313429 16 C 4.055064 2.494497 3.471519 2.889668 3.984284 17 H 4.421571 3.395741 4.313640 3.838391 4.935565 18 H 5.077170 2.975527 3.809819 3.466641 4.494605 19 C 3.346301 3.780364 4.490000 4.182221 5.089534 20 C 2.248327 4.180869 5.088721 3.783036 4.494206 21 O 3.342450 4.535807 5.408589 4.538186 5.411654 22 O 4.533292 4.522832 5.115398 5.164697 6.110046 23 O 2.931970 5.163497 6.109976 4.525862 5.121218 11 12 13 14 15 11 H 0.000000 12 H 4.882529 0.000000 13 C 2.206117 3.506991 0.000000 14 H 2.593882 4.214069 1.126222 0.000000 15 H 2.488395 4.170544 1.124029 1.800346 0.000000 16 C 3.507104 2.205973 1.522315 2.170161 2.180388 17 H 4.169500 2.489275 2.180274 2.902689 2.292826 18 H 4.215725 2.591650 2.170856 2.261723 2.902915 19 C 4.458490 2.949227 3.487788 4.574266 3.331702 20 C 2.956340 4.452021 2.945230 3.968946 2.416819 21 O 4.107338 4.098930 3.348189 4.391245 2.762504 22 O 5.599784 3.102805 4.341479 5.343613 4.181533 23 O 3.110153 5.592516 3.470974 4.298652 2.690828 16 17 18 19 20 16 C 0.000000 17 H 1.124027 0.000000 18 H 1.125934 1.799944 0.000000 19 C 2.945016 2.416034 3.966477 0.000000 20 C 3.481878 3.321383 4.568734 2.279638 0.000000 21 O 3.343951 2.754065 4.385935 1.409518 1.409758 22 O 3.473717 2.695729 4.298173 1.220516 3.406836 23 O 4.333215 4.167918 5.335887 3.406628 1.220537 21 22 23 21 O 0.000000 22 O 2.234053 0.000000 23 O 2.233934 4.437607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293078 0.706075 -1.098864 2 6 0 -1.365050 1.357036 0.137050 3 6 0 -1.376167 -1.353815 0.131302 4 6 0 0.291213 -0.704023 -1.100827 5 1 0 -0.063172 1.349265 -1.907103 6 1 0 -0.069003 -1.344748 -1.909096 7 6 0 -2.304119 0.705362 -0.661722 8 1 0 -2.910999 1.265703 -1.387380 9 6 0 -2.309111 -0.691369 -0.665361 10 1 0 -2.919189 -1.243550 -1.394586 11 1 0 -1.220191 -2.439704 0.024493 12 1 0 -1.203294 2.442780 0.036773 13 6 0 -0.969108 -0.763930 1.437183 14 1 0 -1.697919 -1.131832 2.212979 15 1 0 0.039764 -1.154192 1.742656 16 6 0 -0.962770 0.758368 1.440774 17 1 0 0.049605 1.138608 1.747291 18 1 0 -1.687645 1.129862 2.218126 19 6 0 1.427359 1.138008 -0.237404 20 6 0 1.422791 -1.141625 -0.239286 21 8 0 2.077116 -0.003390 0.274228 22 8 0 1.890584 2.215950 0.098933 23 8 0 1.881468 -2.221647 0.096685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200414 0.8808389 0.6754050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565247907 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\KL1713\Third year transition state\Exercise\part iii\EXO\Transition state\QST2_tsguess_am1semi.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) = -0.504187945707E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.11D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=2.85D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=5.07D-08 Max=5.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=3.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45664 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19009 -1.18109 -0.97164 -0.89239 -0.86945 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65437 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58327 -0.57024 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45540 -0.45529 -0.44544 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11565 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14741 0.15450 0.15536 0.15770 Alpha virt. eigenvalues -- 0.15895 0.16386 0.17568 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204103 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.081202 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080298 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206250 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829263 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.148500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859936 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149426 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859906 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861927 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151538 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897122 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892447 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151422 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897088 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677401 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677181 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264529 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263296 Mulliken charges: 1 1 C -0.204103 2 C -0.081202 3 C -0.080298 4 C -0.206250 5 H 0.170520 6 H 0.170737 7 C -0.148500 8 H 0.140064 9 C -0.149426 10 H 0.140094 11 H 0.138115 12 H 0.138073 13 C -0.151538 14 H 0.102878 15 H 0.107553 16 C -0.151422 17 H 0.107416 18 H 0.102912 19 C 0.322599 20 C 0.322819 21 O -0.264529 22 O -0.263216 23 O -0.263296 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033583 2 C 0.056871 3 C 0.057817 4 C -0.035513 7 C -0.008436 9 C -0.009333 13 C 0.058894 16 C 0.058906 19 C 0.322599 20 C 0.322819 21 O -0.264529 22 O -0.263216 23 O -0.263296 APT charges: 1 1 C -0.132396 2 C -0.122306 3 C -0.116595 4 C -0.139790 5 H 0.094156 6 H 0.094778 7 C -0.155170 8 H 0.140664 9 C -0.158998 10 H 0.140657 11 H 0.098142 12 H 0.098535 13 C -0.063626 14 H 0.058179 15 H 0.057197 16 C -0.062675 17 H 0.057016 18 H 0.058106 19 C 1.153915 20 C 1.156166 21 O -0.819609 22 O -0.718039 23 O -0.718322 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038240 2 C -0.023771 3 C -0.018453 4 C -0.045012 7 C -0.014506 9 C -0.018341 13 C 0.051749 16 C 0.052447 19 C 1.153915 20 C 1.156166 21 O -0.819609 22 O -0.718039 23 O -0.718322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0115 Z= -1.7782 Tot= 5.5638 N-N= 4.705565247907D+02 E-N=-8.432647167553D+02 KE=-4.715038785326D+01 Exact polarizability: 112.808 0.006 122.742 7.072 0.009 70.264 Approx polarizability: 87.610 0.008 117.870 8.109 0.029 51.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2027 -2.0881 -0.2057 -0.0047 0.5629 1.9322 Low frequencies --- 4.0172 61.0096 123.8387 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3363769 16.5099452 8.9869621 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2027 61.0093 123.8386 Red. masses -- 7.0432 4.4920 7.1613 Frc consts -- 2.7375 0.0099 0.0647 IR Inten -- 96.8606 0.5531 0.0419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 2 6 0.32 -0.08 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 0.32 0.07 -0.15 0.10 0.04 0.12 -0.15 0.06 0.03 4 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 5 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 6 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 7 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 8 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 9 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 10 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 11 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 12 1 0.03 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 13 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 16 6 0.00 0.00 0.00 -0.09 0.18 -0.05 0.04 0.04 0.00 17 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 18 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 19 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.1793 167.5121 219.0086 Red. masses -- 8.3664 14.3926 4.4450 Frc consts -- 0.0955 0.2379 0.1256 IR Inten -- 4.1527 0.3648 0.2185 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.16 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 4 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 5 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 6 1 0.04 -0.01 -0.20 0.06 0.00 -0.10 -0.15 0.09 0.07 7 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 8 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 9 6 0.10 0.00 0.05 0.05 0.00 0.03 -0.08 -0.09 0.07 10 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 11 1 0.18 0.01 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 13 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.09 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.23 0.18 0.11 15 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.15 16 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 17 1 0.24 0.01 -0.05 0.09 0.00 0.01 0.22 -0.20 -0.16 18 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 23 8 -0.29 -0.01 0.19 0.15 0.00 -0.29 -0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7015 257.8861 359.3577 Red. masses -- 3.8316 1.9083 3.0025 Frc consts -- 0.1244 0.0748 0.2284 IR Inten -- 3.3449 0.1322 2.8107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.09 0.00 0.13 2 6 0.07 0.00 0.10 0.09 -0.03 -0.03 -0.10 0.03 0.04 3 6 0.07 0.00 0.10 -0.09 -0.03 0.03 -0.10 -0.03 0.04 4 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 -0.09 0.00 0.14 5 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 -0.08 -0.01 0.12 6 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 -0.08 0.01 0.12 7 6 0.22 0.00 -0.08 0.07 0.02 -0.05 0.08 0.00 -0.12 8 1 0.38 0.00 -0.22 0.16 0.03 -0.12 0.20 -0.01 -0.24 9 6 0.22 0.00 -0.08 -0.07 0.02 0.05 0.08 0.00 -0.12 10 1 0.39 0.00 -0.22 -0.16 0.03 0.12 0.20 0.00 -0.24 11 1 0.09 0.00 0.13 -0.15 -0.03 0.02 -0.23 -0.06 0.12 12 1 0.09 0.00 0.13 0.15 -0.03 -0.02 -0.23 0.06 0.12 13 6 -0.13 0.00 0.16 0.13 -0.04 -0.03 0.14 0.00 -0.05 14 1 -0.24 -0.01 0.05 0.40 -0.21 0.14 0.33 0.01 0.12 15 1 -0.16 0.01 0.27 0.27 0.11 -0.28 0.20 0.00 -0.24 16 6 -0.12 0.00 0.16 -0.13 -0.04 0.04 0.14 0.00 -0.05 17 1 -0.15 -0.01 0.26 -0.27 0.12 0.29 0.20 0.00 -0.24 18 1 -0.22 0.02 0.06 -0.41 -0.20 -0.14 0.33 -0.01 0.12 19 6 -0.04 0.00 -0.04 0.00 0.01 0.01 -0.04 0.00 0.05 20 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 -0.04 0.00 0.06 21 8 -0.02 0.00 -0.06 0.00 0.01 0.00 0.02 0.00 -0.01 22 8 -0.06 0.02 -0.07 0.02 0.01 -0.03 -0.03 0.02 -0.03 23 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 -0.03 -0.02 -0.03 10 11 12 A A A Frequencies -- 390.6023 446.5598 500.7701 Red. masses -- 11.0336 7.0445 2.1240 Frc consts -- 0.9918 0.8277 0.3138 IR Inten -- 19.5865 0.0320 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 0.11 -0.21 0.02 0.29 0.00 -0.01 -0.04 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 4 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 5 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 6 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 7 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 8 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 9 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 10 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 11 1 0.12 0.03 -0.10 -0.02 0.01 0.06 -0.10 -0.03 0.08 12 1 0.12 -0.03 -0.10 0.01 0.01 -0.05 0.10 -0.03 -0.08 13 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 14 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 15 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 16 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 17 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 18 1 -0.10 -0.01 -0.08 0.04 0.14 -0.03 -0.17 -0.01 -0.16 19 6 0.13 -0.02 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 20 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 21 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 -0.31 0.28 -0.25 -0.02 0.00 -0.15 0.02 -0.01 0.03 23 8 -0.31 -0.28 -0.25 0.03 0.01 0.15 -0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9014 581.9209 601.5034 Red. masses -- 6.2302 5.5742 5.5629 Frc consts -- 1.1303 1.1121 1.1858 IR Inten -- 17.4604 0.4685 1.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.14 0.01 -0.05 -0.01 0.02 -0.04 -0.01 0.04 2 6 -0.01 0.01 -0.03 -0.10 0.07 -0.12 0.04 0.31 -0.04 3 6 0.01 0.00 0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 4 6 -0.19 0.14 -0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 5 1 0.35 0.34 0.10 -0.04 -0.03 0.00 -0.03 -0.01 0.04 6 1 -0.34 0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 7 6 -0.05 0.02 0.01 -0.12 0.18 -0.17 0.14 0.02 0.16 8 1 -0.15 0.00 0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 9 6 0.05 0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 10 1 0.15 0.00 -0.08 0.19 0.03 0.21 -0.03 0.19 0.13 11 1 0.01 0.01 -0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 12 1 -0.01 0.01 0.02 0.01 0.07 0.10 0.03 0.30 -0.06 13 6 0.02 -0.05 0.05 0.04 -0.21 0.22 -0.05 -0.03 -0.18 14 1 0.05 -0.05 0.07 0.00 -0.14 0.20 -0.22 0.13 -0.24 15 1 0.03 -0.02 0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 16 6 -0.02 -0.05 -0.05 -0.05 -0.21 -0.21 -0.05 0.02 -0.18 17 1 -0.03 -0.02 -0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 18 1 -0.05 -0.05 -0.08 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 19 6 0.23 -0.13 0.06 -0.07 0.01 0.03 -0.10 0.00 0.09 20 6 -0.23 -0.13 -0.06 0.08 0.01 -0.03 -0.09 0.00 0.09 21 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 22 8 -0.18 0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 23 8 0.18 0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2229 698.0947 734.5657 Red. masses -- 6.7829 12.1767 6.0660 Frc consts -- 1.8166 3.4963 1.9285 IR Inten -- 9.2617 0.8804 4.8131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 2 6 -0.02 0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 -0.02 -0.13 0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 4 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 5 1 -0.29 -0.08 0.12 -0.01 -0.25 -0.13 0.41 -0.22 -0.16 6 1 -0.29 0.08 0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 7 6 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 8 1 -0.06 -0.07 0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 9 6 0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 10 1 -0.07 0.06 0.08 -0.02 -0.01 0.01 0.03 0.00 -0.03 11 1 -0.23 -0.17 0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 12 1 -0.23 0.17 0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 13 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 14 1 0.05 -0.02 0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 15 1 0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 -0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 17 1 0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 0.05 0.02 0.04 0.01 0.00 0.01 0.04 0.00 0.04 19 6 0.27 0.03 -0.33 -0.05 0.39 0.05 -0.09 0.06 0.30 20 6 0.27 -0.03 -0.32 -0.06 -0.39 0.05 0.09 0.06 -0.30 21 8 -0.13 0.00 0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 22 8 -0.05 0.05 0.08 0.13 0.37 0.07 0.09 0.11 -0.02 23 8 -0.05 -0.05 0.08 0.13 -0.38 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5298 802.3511 819.5707 Red. masses -- 5.8270 1.1456 1.2143 Frc consts -- 2.0436 0.4345 0.4806 IR Inten -- 7.5790 72.0702 0.3948 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 4 6 -0.02 0.24 0.24 -0.02 0.01 0.03 -0.01 0.01 0.02 5 1 0.23 0.22 -0.33 -0.14 0.00 0.09 -0.22 0.04 0.16 6 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 7 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 8 1 0.00 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 9 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 10 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.05 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.02 -0.03 0.01 13 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 14 1 0.05 -0.02 0.06 0.06 -0.04 0.03 -0.31 0.26 -0.24 15 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 16 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 17 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.14 0.27 0.31 18 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 19 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 20 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5867 891.9487 971.0818 Red. masses -- 1.5095 1.1531 1.4838 Frc consts -- 0.6849 0.5405 0.8244 IR Inten -- 1.2928 13.6343 1.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 4 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 5 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.40 0.15 0.31 6 1 -0.02 -0.07 0.02 0.39 0.09 -0.28 0.42 0.17 -0.33 7 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 8 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.24 -0.03 -0.13 9 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 10 1 0.04 -0.01 -0.14 0.29 0.06 -0.28 -0.26 -0.03 0.14 11 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.16 0.01 0.14 12 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.19 0.00 -0.16 13 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 14 1 0.13 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.01 0.19 15 1 0.03 -0.03 -0.11 -0.04 -0.08 0.06 0.02 -0.03 -0.05 16 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 17 1 -0.03 -0.02 0.11 -0.03 0.08 0.07 -0.02 -0.01 0.05 18 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 19 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7095 984.8519 996.8532 Red. masses -- 1.3233 1.4598 2.0542 Frc consts -- 0.7437 0.8342 1.2027 IR Inten -- 0.0567 2.7283 0.1058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 2 6 -0.06 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 6 -0.07 -0.05 0.03 0.01 0.01 -0.01 0.02 0.14 0.00 4 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 5 1 0.27 -0.17 -0.23 -0.25 0.13 0.23 0.29 -0.12 -0.23 6 1 0.25 0.17 -0.22 0.24 0.13 -0.22 -0.28 -0.11 0.22 7 6 0.02 0.01 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 8 1 -0.22 0.01 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 9 6 0.02 0.00 -0.04 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 10 1 -0.19 0.00 0.13 0.42 0.04 -0.39 0.01 -0.11 -0.11 11 1 0.37 0.05 -0.28 -0.16 -0.03 0.07 -0.33 0.05 0.28 12 1 0.36 -0.06 -0.27 0.15 -0.03 -0.06 0.35 0.05 -0.29 13 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 14 1 -0.03 0.15 0.06 -0.03 0.00 -0.04 -0.09 -0.13 -0.13 15 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 16 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.04 -0.03 17 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.01 -0.10 -0.18 18 1 -0.03 -0.15 0.07 0.03 0.01 0.04 0.08 -0.14 0.13 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0952 1063.6089 1068.9679 Red. masses -- 1.6386 2.0748 2.1185 Frc consts -- 1.0829 1.3829 1.4263 IR Inten -- 0.0570 1.9158 19.0528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 2 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 3 6 0.06 0.03 -0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 4 6 0.00 0.00 -0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 5 1 0.22 0.03 -0.04 0.13 -0.17 -0.15 0.46 0.38 0.23 6 1 -0.22 0.03 0.04 0.11 0.18 -0.15 -0.46 0.38 -0.23 7 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 0.02 8 1 -0.13 -0.15 -0.07 0.06 0.15 0.09 0.08 0.08 0.02 9 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 10 1 0.13 -0.15 0.06 0.06 -0.16 0.09 -0.08 0.08 -0.02 11 1 -0.17 -0.03 0.16 0.30 0.08 0.41 0.06 0.00 -0.06 12 1 0.16 -0.03 -0.17 0.31 -0.08 0.41 -0.06 0.00 0.06 13 6 -0.13 0.00 -0.02 -0.03 0.15 -0.12 0.03 0.00 0.02 14 1 0.21 -0.05 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 15 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.06 0.14 16 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 17 1 0.01 -0.11 0.45 -0.02 -0.18 -0.07 -0.01 0.07 -0.13 18 1 -0.21 -0.04 -0.24 -0.05 -0.19 -0.08 0.03 0.04 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 21 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9512 1099.5671 1101.8360 Red. masses -- 1.1742 5.1158 1.7002 Frc consts -- 0.8309 3.6443 1.2161 IR Inten -- 3.1970 2.8838 9.3744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 2 6 -0.01 0.01 0.02 0.00 -0.02 -0.02 -0.06 -0.08 0.08 3 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.06 -0.08 -0.08 4 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.03 0.02 -0.01 5 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.15 6 1 0.32 -0.56 0.22 0.36 -0.23 0.34 -0.12 -0.09 0.14 7 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 8 1 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.15 0.36 0.20 9 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 10 1 -0.01 -0.01 0.01 0.01 0.04 -0.02 -0.15 0.36 -0.20 11 1 0.13 0.01 0.04 -0.16 -0.01 -0.09 -0.14 -0.11 -0.02 12 1 0.13 -0.01 0.04 -0.15 0.00 -0.08 0.15 -0.11 0.02 13 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 14 1 0.01 0.11 0.04 0.00 -0.09 -0.03 0.12 0.17 0.27 15 1 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.07 0.26 0.12 16 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.02 0.01 -0.10 17 1 -0.01 0.03 -0.03 0.01 0.01 0.00 -0.07 0.26 -0.12 18 1 0.01 -0.11 0.05 -0.01 0.11 -0.05 -0.12 0.17 -0.27 19 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.01 0.01 0.00 20 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.00 0.00 21 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 23 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.3121 1167.2997 1182.3396 Red. masses -- 1.1597 1.1566 1.2258 Frc consts -- 0.9199 0.9286 1.0096 IR Inten -- 1.3583 3.2151 0.6729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 6 1 -0.09 0.03 0.01 -0.03 0.00 0.01 0.08 -0.03 -0.02 7 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 8 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 9 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 10 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 11 1 -0.12 0.02 -0.07 -0.07 0.00 -0.12 -0.20 0.06 -0.38 12 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.39 13 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 14 1 0.09 0.37 0.29 0.02 0.52 0.18 -0.05 -0.10 -0.12 15 1 -0.09 -0.34 -0.29 -0.07 -0.42 -0.08 0.02 0.08 -0.01 16 6 -0.04 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 17 1 -0.09 0.36 -0.30 0.07 -0.41 0.07 0.02 -0.08 -0.01 18 1 0.09 -0.40 0.29 -0.01 0.50 -0.17 -0.05 0.10 -0.12 19 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 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 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7071 1203.0681 1208.2503 Red. masses -- 1.4835 1.5015 2.0159 Frc consts -- 1.2560 1.2804 1.7339 IR Inten -- 92.9522 0.8577 161.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 2 6 -0.01 -0.01 -0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.01 -0.01 0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 4 6 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 0.02 5 1 0.11 0.12 0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 6 1 -0.11 0.12 -0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 7 6 0.00 0.01 -0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 8 1 0.11 0.27 0.09 0.21 0.55 0.10 0.10 0.26 0.09 9 6 0.00 0.02 0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 10 1 -0.11 0.27 -0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 11 1 0.31 -0.01 0.47 0.11 -0.10 0.22 0.25 -0.02 0.42 12 1 -0.31 -0.01 -0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 13 6 0.01 -0.01 -0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 14 1 -0.01 -0.04 -0.04 0.07 0.10 0.15 0.01 0.02 0.01 15 1 -0.04 -0.18 -0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 16 6 -0.01 -0.01 0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 17 1 0.03 -0.18 0.05 -0.01 0.06 0.04 0.03 -0.19 0.07 18 1 0.00 -0.04 0.04 0.07 -0.09 0.15 -0.01 0.02 -0.01 19 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 20 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.5369 1303.9791 1335.8675 Red. masses -- 1.1072 2.6345 1.3207 Frc consts -- 1.0072 2.6393 1.3886 IR Inten -- 3.1958 0.0570 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 3 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 4 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 5 1 -0.05 0.00 0.02 -0.22 -0.57 -0.21 -0.02 -0.03 0.00 6 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 7 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 8 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 9 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 10 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 11 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 12 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 14 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.13 15 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 16 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 17 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 18 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.01 -0.22 0.12 19 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 0.05 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 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5177 1401.5834 1408.9277 Red. masses -- 8.1498 1.1167 3.5071 Frc consts -- 9.2977 1.2925 4.1018 IR Inten -- 220.4118 5.3939 1.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 3 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 4 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 6 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 7 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 8 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 0.00 9 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 10 1 0.00 0.00 0.01 0.03 -0.06 0.02 0.04 -0.11 -0.01 11 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 12 1 -0.01 0.00 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 13 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 14 1 0.10 -0.08 0.05 0.35 -0.26 0.19 -0.06 -0.19 -0.18 15 1 -0.06 -0.04 0.12 -0.23 -0.24 0.40 -0.06 -0.28 -0.25 16 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 17 1 -0.07 0.05 0.13 0.23 -0.24 -0.39 -0.05 0.28 -0.27 18 1 0.11 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.18 19 6 0.33 -0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.33 0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1761 1442.3065 1470.7767 Red. masses -- 1.1198 2.2877 6.0546 Frc consts -- 1.3213 2.8039 7.7166 IR Inten -- 3.3093 2.8661 95.6174 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 0.10 0.38 -0.03 2 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 3 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 5 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 6 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 7 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 8 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 9 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 10 1 0.01 0.00 0.01 0.11 -0.24 0.07 0.01 0.06 -0.06 11 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 12 1 0.00 -0.01 -0.01 -0.05 -0.06 -0.03 0.13 0.01 -0.11 13 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.35 -0.25 0.19 -0.15 -0.28 -0.24 -0.04 -0.19 -0.17 15 1 -0.23 -0.23 0.40 0.01 -0.33 -0.32 -0.02 -0.11 -0.08 16 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 -0.23 0.23 0.41 -0.02 -0.33 0.32 -0.02 0.11 -0.08 18 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 21 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1597 1665.7546 1691.8362 Red. masses -- 4.5776 9.5869 8.3905 Frc consts -- 6.4309 15.6729 14.1500 IR Inten -- 1.9050 14.3378 17.1260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.17 0.26 0.13 0.30 3 6 0.17 -0.01 0.22 -0.11 0.13 -0.16 -0.26 0.14 -0.31 4 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 -0.01 0.01 5 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 6 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 7 6 -0.09 0.24 -0.08 0.14 0.44 0.12 -0.25 -0.18 -0.23 8 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 9 6 -0.09 -0.23 -0.08 0.14 -0.44 0.11 0.25 -0.19 0.23 10 1 -0.26 0.16 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 12 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 13 6 -0.03 -0.03 -0.08 0.00 -0.02 0.02 0.03 0.01 0.08 14 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 15 1 -0.03 -0.12 -0.13 0.00 0.08 0.11 -0.01 0.05 0.15 16 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 17 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 18 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6726 2176.0544 2980.9793 Red. masses -- 13.1566 12.8710 1.0870 Frc consts -- 34.1416 35.9089 5.6909 IR Inten -- 632.3909 202.3680 0.0512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 14 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.35 -0.18 0.39 15 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.41 0.16 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 17 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.39 0.15 0.14 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.32 -0.17 -0.37 19 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 20 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 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 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.13 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.6627 3072.0559 3073.5958 Red. masses -- 1.0940 1.0482 1.0513 Frc consts -- 5.8151 5.8284 5.8515 IR Inten -- 17.0745 11.1190 5.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 -0.06 0.00 0.02 -0.02 0.03 -0.04 0.01 -0.02 0.02 14 1 0.34 0.18 -0.38 -0.38 -0.17 0.37 0.20 0.09 -0.20 15 1 0.37 -0.16 0.13 0.62 -0.23 0.17 -0.33 0.12 -0.09 16 6 -0.06 0.00 0.02 -0.01 -0.01 -0.02 -0.02 -0.03 -0.04 17 1 0.40 0.16 0.14 0.34 0.12 0.09 0.61 0.22 0.17 18 1 0.35 -0.19 -0.40 -0.20 0.09 0.20 -0.38 0.17 0.38 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.0929 3166.3442 3186.6787 Red. masses -- 1.0789 1.0781 1.0773 Frc consts -- 6.3678 6.3682 6.4458 IR Inten -- 55.9925 6.3847 32.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.01 0.04 0.00 0.00 0.01 0.00 3 6 0.01 -0.04 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 8 1 0.07 -0.07 0.09 -0.07 0.06 -0.08 0.39 -0.35 0.46 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.03 0.04 10 1 -0.04 -0.04 -0.05 -0.09 -0.08 -0.11 -0.39 -0.35 -0.46 11 1 -0.08 0.55 0.06 -0.12 0.79 0.08 0.02 -0.11 -0.01 12 1 0.12 0.80 -0.08 -0.08 -0.54 0.05 -0.02 -0.10 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -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 1 0.01 0.00 0.00 -0.01 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8795 3224.4985 3230.6473 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5412 6.6198 6.6848 IR Inten -- 59.2723 46.4727 82.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.03 -0.04 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.05 5 1 -0.01 0.02 -0.02 0.25 -0.44 0.55 0.22 -0.39 0.48 6 1 -0.01 -0.02 -0.02 -0.22 -0.39 -0.48 0.25 0.44 0.55 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.39 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 11 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.245822048.889012672.08740 X 1.00000 0.00010 0.00255 Y -0.00010 1.00000 -0.00010 Z -0.00255 0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22004 0.88084 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486501.5 (Joules/Mol) 116.27666 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.78 178.18 200.25 241.01 315.10 (Kelvin) 337.68 371.04 517.03 561.99 642.50 720.50 798.38 837.25 865.43 970.06 1004.40 1056.87 1110.06 1154.40 1179.18 1262.65 1283.31 1397.17 1405.27 1416.98 1434.25 1523.80 1530.29 1538.00 1576.83 1582.03 1585.29 1669.43 1679.48 1701.12 1724.67 1730.94 1738.40 1787.73 1876.13 1922.01 2002.08 2016.56 2027.13 2036.12 2075.15 2116.12 2221.70 2396.65 2434.17 3019.52 3130.85 4288.96 4321.60 4420.00 4422.21 4553.86 4555.66 4584.91 4599.59 4639.33 4648.18 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195299 Thermal correction to Enthalpy= 0.196244 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.552 39.243 98.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.282 26.392 Vibration 1 0.597 1.973 4.424 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165129D-68 -68.782177 -158.376815 Total V=0 0.281257D+17 16.449103 37.875458 Vib (Bot) 0.173563D-82 -82.760544 -190.563194 Vib (Bot) 1 0.338437D+01 0.529478 1.219169 Vib (Bot) 2 0.164870D+01 0.217142 0.499989 Vib (Bot) 3 0.146128D+01 0.164735 0.379316 Vib (Bot) 4 0.120402D+01 0.080635 0.185669 Vib (Bot) 5 0.903553D+00 -0.044046 -0.101421 Vib (Bot) 6 0.837446D+00 -0.077043 -0.177398 Vib (Bot) 7 0.753949D+00 -0.122658 -0.282431 Vib (Bot) 8 0.510269D+00 -0.292201 -0.672818 Vib (Bot) 9 0.459428D+00 -0.337782 -0.777773 Vib (Bot) 10 0.385089D+00 -0.414439 -0.954281 Vib (Bot) 11 0.327976D+00 -0.484157 -1.114814 Vib (Bot) 12 0.281479D+00 -0.550553 -1.267696 Vib (Bot) 13 0.261357D+00 -0.582766 -1.341869 Vib (Bot) 14 0.247860D+00 -0.605793 -1.394890 Vib (V=0) 0.295621D+03 2.470736 5.689079 Vib (V=0) 1 0.392111D+01 0.593409 1.366374 Vib (V=0) 2 0.222285D+01 0.346911 0.798791 Vib (V=0) 3 0.204446D+01 0.310578 0.715133 Vib (V=0) 4 0.180371D+01 0.256168 0.589848 Vib (V=0) 5 0.153267D+01 0.185449 0.427011 Vib (V=0) 6 0.147535D+01 0.168896 0.388898 Vib (V=0) 7 0.140468D+01 0.147576 0.339807 Vib (V=0) 8 0.121440D+01 0.084363 0.194254 Vib (V=0) 9 0.117902D+01 0.071523 0.164687 Vib (V=0) 10 0.113110D+01 0.053503 0.123195 Vib (V=0) 11 0.109797D+01 0.040591 0.093463 Vib (V=0) 12 0.107379D+01 0.030918 0.071191 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008051 13.834049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089405 -0.000039011 -0.000088841 2 6 0.000033090 0.000052918 0.000176921 3 6 -0.000096578 -0.000081590 -0.000053974 4 6 0.000096877 0.000096020 0.000080086 5 1 0.000019064 0.000017343 0.000025645 6 1 -0.000027222 -0.000034999 -0.000025057 7 6 0.000017664 -0.000009738 -0.000010480 8 1 -0.000010935 -0.000014037 -0.000005379 9 6 0.000015524 0.000011292 0.000009030 10 1 0.000004133 0.000007226 0.000000951 11 1 0.000007371 0.000018727 0.000014182 12 1 -0.000007182 -0.000009282 -0.000018237 13 6 -0.000048271 0.000039439 0.000212445 14 1 0.000003203 -0.000011367 -0.000019973 15 1 -0.000010854 -0.000044526 0.000028005 16 6 -0.000004165 -0.000119912 -0.000291770 17 1 -0.000003229 0.000021003 -0.000052149 18 1 0.000086013 0.000095993 0.000050581 19 6 0.000042788 -0.000015174 -0.000036312 20 6 -0.000014257 -0.000015772 -0.000004904 21 8 0.000007380 0.000011867 -0.000010414 22 8 -0.000020554 0.000018339 0.000023401 23 8 -0.000000459 0.000005240 -0.000003756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291770 RMS 0.000064010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171289 RMS 0.000023875 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 --- -0.06795 0.00108 0.00401 0.00675 0.00750 Eigenvalues --- 0.01051 0.01154 0.01245 0.01684 0.01786 Eigenvalues --- 0.02152 0.02289 0.02486 0.02660 0.02864 Eigenvalues --- 0.03082 0.03338 0.03505 0.03672 0.03692 Eigenvalues --- 0.03789 0.04172 0.04873 0.04923 0.05074 Eigenvalues --- 0.05197 0.06039 0.06332 0.06572 0.07832 Eigenvalues --- 0.08439 0.08638 0.09163 0.11022 0.11089 Eigenvalues --- 0.12089 0.12341 0.15170 0.16758 0.24601 Eigenvalues --- 0.29201 0.30443 0.31439 0.31611 0.32934 Eigenvalues --- 0.33676 0.34992 0.35229 0.35518 0.36315 Eigenvalues --- 0.36782 0.37443 0.37981 0.38581 0.39622 Eigenvalues --- 0.39985 0.41178 0.49919 0.53085 0.59430 Eigenvalues --- 0.66503 1.03285 1.17937 Eigenvectors required to have negative eigenvalues: R1 R8 R2 D17 D15 1 -0.57082 -0.55271 0.14790 0.13877 -0.13841 R5 R9 R15 D24 D30 1 0.13081 0.12928 -0.12926 0.11904 -0.11486 Angle between quadratic step and forces= 71.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184004 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09710 0.00005 0.00000 0.00435 0.00435 4.10145 R2 2.66471 0.00001 0.00000 0.00002 0.00002 2.66472 R3 2.06479 0.00000 0.00000 -0.00011 -0.00011 2.06467 R4 2.81263 -0.00001 0.00000 -0.00036 -0.00036 2.81227 R5 2.63518 0.00000 0.00000 -0.00019 -0.00019 2.63499 R6 2.08304 0.00000 0.00000 -0.00009 -0.00009 2.08295 R7 2.81558 -0.00004 0.00000 -0.00034 -0.00034 2.81525 R8 4.10576 -0.00004 0.00000 -0.00432 -0.00432 4.10145 R9 2.63472 0.00002 0.00000 0.00027 0.00027 2.63499 R10 2.08290 0.00000 0.00000 0.00005 0.00005 2.08295 R11 2.81498 0.00002 0.00000 0.00026 0.00026 2.81524 R12 2.06455 0.00000 0.00000 0.00013 0.00013 2.06467 R13 2.81196 0.00001 0.00000 0.00031 0.00031 2.81227 R14 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R15 2.63946 0.00000 0.00000 0.00003 0.00003 2.63949 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.12825 -0.00002 0.00000 -0.00011 -0.00011 2.12815 R18 2.12411 -0.00002 0.00000 -0.00002 -0.00002 2.12409 R19 2.87676 -0.00017 0.00000 -0.00044 -0.00044 2.87632 R20 7.90195 -0.00003 0.00000 -0.01407 -0.01408 7.88788 R21 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12409 R22 2.12771 0.00011 0.00000 0.00044 0.00044 2.12815 R23 2.66360 0.00001 0.00000 0.00022 0.00022 2.66382 R24 2.30644 0.00005 0.00000 0.00004 0.00004 2.30648 R25 2.66406 -0.00002 0.00000 -0.00023 -0.00023 2.66382 R26 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 A1 1.87552 -0.00002 0.00000 -0.00035 -0.00036 1.87516 A2 1.56637 -0.00001 0.00000 -0.00214 -0.00213 1.56424 A3 1.73733 0.00002 0.00000 0.00082 0.00082 1.73815 A4 2.19839 0.00001 0.00000 0.00039 0.00039 2.19878 A5 1.86713 0.00000 0.00000 0.00013 0.00013 1.86726 A6 2.10109 -0.00001 0.00000 0.00047 0.00047 2.10155 A7 1.61900 0.00001 0.00000 -0.00048 -0.00048 1.61852 A8 1.70283 0.00000 0.00000 -0.00020 -0.00020 1.70263 A9 1.74332 -0.00003 0.00000 -0.00148 -0.00148 1.74184 A10 2.10252 0.00000 0.00000 0.00030 0.00029 2.10281 A11 2.08894 -0.00002 0.00000 0.00013 0.00013 2.08907 A12 2.02167 0.00003 0.00000 0.00042 0.00042 2.02209 A13 1.61820 0.00001 0.00000 0.00033 0.00033 1.61852 A14 1.70226 0.00000 0.00000 0.00037 0.00037 1.70263 A15 1.74062 0.00001 0.00000 0.00122 0.00122 1.74184 A16 2.10297 0.00000 0.00000 -0.00016 -0.00016 2.10281 A17 2.08934 -0.00001 0.00000 -0.00028 -0.00028 2.08907 A18 2.02240 0.00000 0.00000 -0.00031 -0.00031 2.02209 A19 1.87475 0.00001 0.00000 0.00041 0.00041 1.87516 A20 2.19930 0.00000 0.00000 -0.00052 -0.00052 2.19878 A21 1.86740 0.00000 0.00000 -0.00013 -0.00013 1.86726 A22 1.56192 0.00001 0.00000 0.00231 0.00231 1.56423 A23 1.73889 0.00000 0.00000 -0.00073 -0.00073 1.73816 A24 2.10204 -0.00001 0.00000 -0.00049 -0.00049 2.10155 A25 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10780 A26 2.06147 -0.00003 0.00000 0.00005 0.00005 2.06152 A27 2.10127 0.00002 0.00000 0.00002 0.00002 2.10129 A28 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A29 2.10790 -0.00001 0.00000 -0.00010 -0.00010 2.10780 A30 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A31 1.87306 0.00001 0.00000 -0.00006 -0.00006 1.87300 A32 1.92412 0.00001 0.00000 0.00003 0.00003 1.92416 A33 1.98144 -0.00004 0.00000 -0.00018 -0.00018 1.98125 A34 1.85480 -0.00001 0.00000 0.00023 0.00023 1.85503 A35 1.90470 0.00002 0.00000 0.00044 0.00044 1.90514 A36 1.92071 0.00001 0.00000 -0.00040 -0.00040 1.92031 A37 1.58141 0.00002 0.00000 0.00257 0.00257 1.58398 A38 1.98080 0.00009 0.00000 0.00045 0.00045 1.98125 A39 1.92396 0.00000 0.00000 0.00020 0.00020 1.92416 A40 1.87310 -0.00001 0.00000 -0.00010 -0.00010 1.87300 A41 1.92056 -0.00006 0.00000 -0.00025 -0.00025 1.92031 A42 1.90592 -0.00007 0.00000 -0.00078 -0.00078 1.90514 A43 1.85455 0.00004 0.00000 0.00048 0.00048 1.85503 A44 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A45 2.35327 0.00000 0.00000 0.00030 0.00030 2.35357 A46 2.02662 0.00000 0.00000 -0.00031 -0.00031 2.02631 A47 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A48 2.35375 0.00000 0.00000 -0.00018 -0.00018 2.35357 A49 2.02612 0.00000 0.00000 0.00019 0.00019 2.02631 A50 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A51 0.68964 0.00001 0.00000 0.00171 0.00170 0.69134 D1 -1.03862 0.00000 0.00000 0.00246 0.00246 -1.03616 D2 3.12870 -0.00001 0.00000 0.00228 0.00228 3.13098 D3 1.06936 -0.00003 0.00000 0.00225 0.00225 1.07161 D4 1.19350 0.00000 0.00000 0.00196 0.00196 1.19546 D5 -0.92236 0.00000 0.00000 0.00177 0.00177 -0.92058 D6 -2.98170 -0.00002 0.00000 0.00175 0.00175 -2.97995 D7 -2.98121 0.00000 0.00000 0.00210 0.00210 -2.97911 D8 1.18612 -0.00001 0.00000 0.00191 0.00191 1.18803 D9 -0.87323 -0.00003 0.00000 0.00189 0.00189 -0.87134 D10 0.00293 -0.00002 0.00000 -0.00292 -0.00292 0.00001 D11 1.79195 0.00001 0.00000 0.00022 0.00022 1.79217 D12 -1.85084 -0.00002 0.00000 -0.00221 -0.00221 -1.85305 D13 -1.79217 0.00000 0.00000 0.00001 0.00001 -1.79216 D14 -0.00315 0.00003 0.00000 0.00316 0.00316 0.00000 D15 2.63725 0.00000 0.00000 0.00072 0.00072 2.63797 D16 1.85515 -0.00001 0.00000 -0.00210 -0.00209 1.85306 D17 -2.63902 0.00002 0.00000 0.00105 0.00105 -2.63797 D18 0.00138 -0.00001 0.00000 -0.00138 -0.00138 0.00000 D19 1.93801 -0.00001 0.00000 0.00123 0.00123 1.93924 D20 -1.20697 -0.00001 0.00000 0.00169 0.00169 -1.20528 D21 -0.01118 0.00001 0.00000 0.00125 0.00125 -0.00993 D22 3.12703 0.00001 0.00000 0.00171 0.00171 3.12874 D23 -2.68089 -0.00001 0.00000 -0.00070 -0.00070 -2.68159 D24 0.45732 -0.00001 0.00000 -0.00023 -0.00024 0.45708 D25 -1.77528 -0.00001 0.00000 -0.00076 -0.00076 -1.77604 D26 1.19700 0.00000 0.00000 -0.00058 -0.00058 1.19642 D27 -0.02219 0.00000 0.00000 -0.00124 -0.00124 -0.02342 D28 2.95009 0.00001 0.00000 -0.00105 -0.00105 2.94904 D29 2.70982 0.00003 0.00000 0.00122 0.00122 2.71104 D30 -0.60109 0.00003 0.00000 0.00141 0.00141 -0.59968 D31 -1.15271 -0.00001 0.00000 0.00091 0.00091 -1.15180 D32 1.01058 -0.00001 0.00000 0.00107 0.00107 1.01165 D33 3.02311 0.00003 0.00000 0.00168 0.00168 3.02479 D34 0.57436 -0.00002 0.00000 -0.00051 -0.00051 0.57385 D35 2.73765 -0.00002 0.00000 -0.00035 -0.00035 2.73730 D36 -1.53300 0.00002 0.00000 0.00026 0.00026 -1.53275 D37 -2.95850 0.00000 0.00000 0.00181 0.00181 -2.95669 D38 -0.79521 0.00000 0.00000 0.00197 0.00197 -0.79324 D39 1.21732 0.00004 0.00000 0.00259 0.00259 1.21991 D40 1.03371 0.00001 0.00000 0.00243 0.00243 1.03615 D41 -1.19747 0.00001 0.00000 0.00200 0.00200 -1.19548 D42 2.97698 0.00001 0.00000 0.00212 0.00212 2.97910 D43 -3.13338 0.00001 0.00000 0.00238 0.00238 -3.13099 D44 0.91863 0.00000 0.00000 0.00194 0.00194 0.92057 D45 -1.19011 0.00001 0.00000 0.00206 0.00206 -1.18804 D46 -1.07407 0.00002 0.00000 0.00245 0.00245 -1.07162 D47 2.97793 0.00001 0.00000 0.00201 0.00201 2.97994 D48 0.86920 0.00001 0.00000 0.00213 0.00213 0.87133 D49 -1.19583 -0.00001 0.00000 -0.00059 -0.00059 -1.19642 D50 1.77693 -0.00001 0.00000 -0.00089 -0.00089 1.77605 D51 -2.94785 -0.00001 0.00000 -0.00120 -0.00120 -2.94904 D52 0.02491 -0.00001 0.00000 -0.00149 -0.00149 0.02342 D53 0.59871 0.00001 0.00000 0.00098 0.00098 0.59968 D54 -2.71172 0.00001 0.00000 0.00068 0.00068 -2.71104 D55 -3.02608 0.00001 0.00000 0.00128 0.00128 -3.02480 D56 -1.01319 0.00001 0.00000 0.00153 0.00153 -1.01165 D57 1.15090 0.00000 0.00000 0.00089 0.00089 1.15180 D58 1.53250 -0.00001 0.00000 0.00023 0.00023 1.53274 D59 -2.73779 0.00000 0.00000 0.00048 0.00048 -2.73730 D60 -0.57370 -0.00002 0.00000 -0.00016 -0.00016 -0.57386 D61 -1.22219 0.00001 0.00000 0.00228 0.00227 -1.21991 D62 0.79071 0.00001 0.00000 0.00252 0.00252 0.79323 D63 2.95480 0.00000 0.00000 0.00188 0.00188 2.95668 D64 0.00884 0.00001 0.00000 0.00109 0.00109 0.00992 D65 -3.12973 0.00001 0.00000 0.00098 0.00098 -3.12875 D66 -1.94022 0.00000 0.00000 0.00097 0.00097 -1.93924 D67 1.20441 0.00000 0.00000 0.00087 0.00087 1.20527 D68 2.68278 -0.00001 0.00000 -0.00120 -0.00120 2.68158 D69 -0.45578 -0.00001 0.00000 -0.00131 -0.00131 -0.45709 D70 0.00157 0.00000 0.00000 -0.00157 -0.00157 0.00000 D71 -2.97186 -0.00001 0.00000 -0.00126 -0.00126 -2.97312 D72 2.97451 0.00000 0.00000 -0.00139 -0.00139 2.97312 D73 0.00108 -0.00001 0.00000 -0.00108 -0.00108 0.00000 D74 1.66884 -0.00001 0.00000 -0.00045 -0.00045 1.66838 D75 -2.58998 0.00000 0.00000 -0.00039 -0.00039 -2.59037 D76 -0.52994 0.00002 0.00000 0.00005 0.00005 -0.52990 D77 -0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 D78 -2.16516 -0.00001 0.00000 -0.00038 -0.00038 -2.16553 D79 2.08874 0.00001 0.00000 -0.00036 -0.00036 2.08839 D80 -2.08830 0.00002 0.00000 -0.00008 -0.00008 -2.08837 D81 2.02975 -0.00001 0.00000 -0.00048 -0.00048 2.02927 D82 0.00047 0.00001 0.00000 -0.00046 -0.00046 0.00001 D83 2.16592 0.00001 0.00000 -0.00038 -0.00038 2.16554 D84 0.00078 -0.00002 0.00000 -0.00078 -0.00078 0.00000 D85 -2.02850 0.00000 0.00000 -0.00076 -0.00076 -2.02926 D86 -1.41184 0.00002 0.00000 0.00120 0.00120 -1.41063 D87 0.01670 0.00000 0.00000 -0.00056 -0.00056 0.01613 D88 -3.12222 -0.00001 0.00000 -0.00093 -0.00093 -3.12315 D89 2.03058 -0.00001 0.00000 -0.00044 -0.00044 2.03014 D90 -1.11457 0.00000 0.00000 0.00004 0.00004 -1.11453 D91 -0.01583 0.00000 0.00000 -0.00030 -0.00030 -0.01613 D92 3.12337 0.00000 0.00000 -0.00022 -0.00022 3.12315 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008472 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-1.056273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RAM1|ZDO|C10H10O3|SA4213|16-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||O ptFreq_Exo_QST2_SemiAM1 SA4213TS||0,1|C,-0.2850082576,-0.6810395267,0. 6994158157|C,0.6182470507,0.1288279492,2.4963194073|C,1.254398237,1.79 11341258,0.4515902209|C,0.0419865518,0.1838368779,-0.3652199393|H,0.18 0368379,-1.6475876912,0.9069430693|H,0.8065125755,0.0064781368,-1.1252 37092|C,1.9050811711,0.0537908078,1.9643491559|H,2.5862920572,-0.75972 26261,2.252469642|C,2.2324298892,0.9096350829,0.9101818939|H,3.1739162 408,0.7771819329,0.3579803474|H,1.4018974489,2.3516337459,-0.485947152 5|H,0.2582610647,-0.6403585592,3.1990453641|C,0.2798094605,2.377865067 3,1.4133111714|H,0.7435224604,3.3156160732,1.8304083377|H,-0.652395878 6,2.7002942182,0.874355471|C,-0.0776438972,1.4446519679,2.5616947249|H ,-1.1907588376,1.2940970661,2.6034665338|H,0.2117435819,1.9288550257,3 .5361328564|C,-1.7203099654,-0.4522530783,1.0200982052|C,-1.1907369644 ,0.9471840879,-0.6997500011|O,-2.2293460269,0.545906955,0.164937297|O, -2.5084235891,-0.9245483646,1.8235124131|O,-1.4778499418,1.8007663357, -1.5235664522||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504188|RMSD=1 .551e-009|RMSF=6.401e-005|ZeroPoint=0.1852986|Thermal=0.1952994|Dipole =2.1260078,-0.2282529,0.4686385|DipoleDeriv=-0.4381045,-0.148964,0.127 6253,-0.0973293,-0.2800218,-0.0430421,0.5149146,0.3178378,0.3209372,-0 .3594573,-0.219463,-0.47275,-0.0756758,-0.0177094,0.1519306,-0.0937766 ,-0.0074103,0.0102481,-0.3956015,-0.3804023,-0.2249375,0.0508616,0.186 1402,0.0238102,-0.1415479,0.0055106,-0.1403235,-0.1065671,0.2830773,-0 .0503098,0.5245023,0.1285245,0.4132062,-0.1989154,-0.0376411,-0.441326 9,0.0188847,-0.0742628,-0.0381987,-0.026361,0.2286947,-0.0269263,-0.01 12885,-0.0426077,0.0348899,0.0551926,-0.0548215,-0.1265158,-0.0172754, 0.0502647,0.0229812,-0.0833275,0.0125121,0.1788765,0.1343913,0.1807256 ,0.2226779,0.1218231,-0.0321896,-0.0444062,-0.2427882,-0.1715072,-0.56 77118,0.1469985,-0.033134,0.0772345,-0.0510952,0.1451889,0.0043638,0.0 800196,0.0073468,0.129806,-0.0296504,0.0387889,0.0981627,-0.3563598,-0 .5471103,-0.1958808,0.196996,0.0702161,0.0997668,0.2142042,0.037779,-0 .0180163,0.0370025,0.0993932,0.0414244,-0.03566,0.0446273,0.1083736,0. 0586837,0.0306788,0.0118115,0.0464897,0.1058568,-0.044321,-0.031515,-0 .0954408,0.1298841,0.0604567,0.0470628,-0.0334091,0.0277695,0.0903418, -0.0917219,0.0071424,-0.0395026,0.144807,-0.0311584,0.0113939,0.009779 ,0.0472535,-0.1254202,0.0512747,0.0043785,-0.0011333,-0.0343001,0.0427 096,0.0359803,0.0052493,0.0146717,0.0876231,0.0205662,0.0106213,-0.012 4192,0.0442043,0.0672149,-0.0201122,0.021504,-0.0241282,0.0686083,-0.0 088406,0.0159479,-0.0033238,0.0357669,-0.0537291,0.0064351,0.0307124,0 .024753,-0.0349855,-0.0205054,0.081371,0.015035,-0.099309,0.087682,0.0 013585,-0.0148519,-0.0065002,0.0307041,0.0110678,-0.0189967,0.0091452, 0.0526605,0.0375172,0.0029003,0.0133958,0.0170604,0.0409214,-0.0055523 ,0.0018808,0.0295466,0.0958792,1.4343353,0.3648094,0.0019051,0.0434687 ,0.9508658,-0.7076598,-0.5315359,-0.8339848,1.0765426,1.2431967,0.1736 691,0.0834747,-0.3264116,0.8582018,-1.0231132,-0.0537082,-0.6440002,1. 3670982,-0.7480507,-0.0692586,0.1684446,-0.0142487,-0.7593312,0.580314 5,0.2166197,0.564689,-0.9514452,-0.8884164,-0.3442551,0.2972524,-0.172 0184,-0.5888396,0.2592367,0.4251411,0.4346351,-0.6768608,-0.5507523,0. 1300879,-0.1901795,0.2118055,-0.685764,0.6318247,-0.1118879,0.3779009, -0.9184487|Polar=112.4168333,8.7260145,89.3743238,3.940261,-24.4838184 ,104.0229879|HyperPolar=-198.9910661,-187.703442,-81.2872326,-95.84578 12,-246.7123326,-166.808252,-113.1222628,-168.3028855,-153.8291194,-13 5.1800288|PG=C01 [X(C10H10O3)]|NImag=1||0.54161376,-0.13880868,0.63218 722,-0.11630506,-0.28339376,0.30711841,0.01582085,-0.00180178,0.121465 86,0.59411664,0.00862845,-0.01273525,0.03695236,-0.10787967,0.56584880 ,0.01761833,0.00022777,0.05479014,-0.31483806,-0.15569863,0.37430901,0 .00057957,-0.01581332,0.09962211,-0.07791701,-0.01830206,-0.02937860,0 .45323381,-0.00416309,-0.01122756,0.02726860,-0.01120012,-0.00968115,- 0.00540714,-0.30239013,0.51612011,0.00249145,-0.00379798,0.05593258,-0 .03724766,-0.00460958,-0.02355804,-0.11680435,-0.20190361,0.56711884,- 0.08373218,-0.04728437,0.01268691,0.04105776,0.01214029,0.01941523,0.0 5605297,0.02139676,0.03747663,0.57525832,-0.05737358,-0.20170269,0.050 51506,0.08938870,0.02728096,0.04629163,0.10292726,0.01781624,0.0572944 8,-0.15828051,0.29832842,0.07825088,0.19091123,-0.25767365,-0.02470295 ,-0.00556123,-0.02334944,-0.00835581,-0.00099111,-0.01732471,-0.216460 98,-0.20018664,0.60893752,-0.08529975,0.10853586,-0.01220692,-0.004824 31,-0.00487722,-0.00529732,-0.00466715,-0.00164662,-0.00239325,0.01016 729,0.00136852,-0.00078039,0.10370028,0.11636860,-0.26308193,0.0647364 8,-0.00873037,-0.01050880,-0.01167556,-0.00409400,-0.00148646,-0.00203 089,0.00836431,-0.01307126,0.00867309,-0.12557547,0.29453267,-0.015212 59,0.04748294,-0.02514157,-0.01177914,-0.01143741,-0.01088467,-0.00821 287,-0.00214978,-0.00471772,-0.00220172,0.03414010,-0.01138891,0.02260 169,-0.06074559,0.04960011,-0.00202219,-0.00411350,0.01872281,-0.00587 079,-0.00175563,-0.00331958,-0.00560761,-0.00441794,-0.00629886,-0.169 83391,0.04360476,0.13986173,-0.00035046,-0.00070515,-0.00101062,0.2032 1075,-0.01339521,0.00017515,0.02609965,-0.00745543,-0.00228731,-0.0037 7505,-0.01112573,-0.01011126,-0.01338279,0.04801508,-0.02732809,-0.033 57673,-0.00080158,-0.00036222,-0.00114083,-0.04143326,0.04666731,0.018 31353,0.00132938,-0.01235644,-0.00408991,-0.00110849,-0.00278407,-0.00 842103,-0.01040588,-0.01040784,0.15282481,-0.02007650,-0.17653807,-0.0 0053746,-0.00019812,-0.00060736,-0.16128895,0.03070749,0.19800244,-0.0 2778601,-0.00451018,-0.09980050,-0.34563598,0.04291748,0.19917781,0.07 392214,0.02582802,0.01294087,-0.03997334,-0.06691819,0.01059890,0.0028 5956,0.00300071,0.00636215,0.00397694,0.00591977,0.00396578,0.67413838 ,-0.01131827,-0.00030573,-0.03950664,0.06788896,-0.06479961,0.00939284 ,0.04967839,-0.03786647,0.06328467,-0.01784775,-0.03115263,0.00471859, -0.00022277,0.00057049,0.00164482,0.00198230,0.00280859,0.00190400,-0. 15081796,0.53059359,0.00729475,-0.00491814,0.07563377,0.07177603,-0.01 634535,-0.15285045,-0.08600537,0.03455215,-0.06308443,0.02949920,0.067 38976,-0.01569979,-0.00444464,-0.00520999,-0.00724420,-0.00399066,-0.0 0554644,-0.00321660,-0.13960650,-0.25955469,0.48219805,-0.00066274,0.0 0009254,-0.00235708,-0.02623642,0.02580072,0.00083246,0.00180730,0.000 81036,0.00323274,-0.00028953,-0.00191390,0.00064311,0.00013870,0.00008 026,0.00016333,0.00016457,0.00009865,-0.00001831,-0.14725721,0.1235488 1,-0.04491890,0.16898063,-0.00020615,0.00002491,-0.00293278,0.01315046 ,0.00042949,0.00118470,0.00236452,0.00117835,0.00472194,-0.00159614,-0 .00199010,0.00006874,0.00008229,0.00024512,0.00021310,0.00002429,0.000 20977,0.00017079,0.12218667,-0.19251664,0.05466475,-0.14825396,0.21069 676,-0.00044677,0.00024021,-0.00394861,0.01308573,-0.00508180,0.006946 75,0.00495145,0.00387296,0.00162106,-0.00128287,-0.00305655,0.00063663 ,0.00016316,0.00013988,0.00032149,0.00014121,0.00027262,0.00009246,-0. 04914548,0.05010487,-0.05366437,0.04265987,-0.07346058,0.06065494,-0.0 0934126,0.00134432,-0.03218573,-0.00467924,-0.02132456,0.05415476,-0.2 4074198,0.21102694,-0.07634367,-0.03279186,-0.04267629,-0.00465089,0.0 0132287,0.00187203,0.00259688,0.00164657,0.00229971,0.00061719,-0.1145 1708,-0.07431631,0.10735069,0.00600065,0.01198535,-0.01133836,0.679899 07,0.00383995,-0.00654814,0.08280846,-0.09944654,-0.01396466,-0.011049 22,0.10591137,-0.24523449,0.05179275,0.04274430,0.07777336,-0.01135379 ,-0.00339143,-0.00362763,-0.00667657,-0.00570322,-0.00747780,-0.005755 63,0.01701117,-0.19489984,0.12024076,0.00067065,-0.01808980,0.02746761 ,-0.15362687,0.47771826,-0.00971544,0.00401006,-0.07097642,0.10892526, 0.03490581,-0.00843779,-0.01393288,0.10194358,-0.07792609,-0.04741492, -0.07015212,0.00304958,0.00308703,0.00358822,0.00586703,0.00229483,0.0 0461744,0.00200688,0.01331387,0.16824386,-0.24780733,-0.00184801,0.014 09585,-0.01258057,-0.15711285,-0.24572829,0.52936640,0.00066610,0.0002 3799,-0.00226277,0.00264645,0.00161974,0.00229605,-0.02503782,0.014353 26,0.01112372,-0.00158625,-0.00221804,0.00028411,0.00012189,-0.0000522 2,0.00018619,0.00019512,0.00015158,0.00007555,-0.00993592,-0.00492963, 0.01503370,0.00010226,-0.00059582,-0.00045100,-0.24217460,0.02939569,0 .11476352,0.27623101,-0.00039570,0.00012558,-0.00316341,0.00371459,0.0 0119620,0.00477966,0.02618101,-0.00363998,-0.00393633,-0.00160576,-0.0 0329577,0.00060784,0.00004755,0.00016515,0.00026812,0.00017499,0.00028 556,0.00015980,-0.01685303,0.00076787,0.01695070,-0.00073779,-0.000695 06,-0.00038386,0.02686859,-0.03845037,-0.02154874,-0.03986027,0.043669 46,-0.00057496,0.00006519,-0.00246580,0.00352517,0.00448554,0.00080183 ,-0.00179898,0.00259540,0.00976945,-0.00138802,-0.00266343,0.00031033, 0.00004905,0.00015702,0.00017921,0.00009702,0.00022481,0.00022650,0.02 399546,0.00374922,-0.01555007,-0.00029164,-0.00043496,-0.00089311,0.11 587915,-0.01576183,-0.11278467,-0.13977032,0.00537370,0.12044839,-0.00 001383,-0.00013359,-0.00281360,0.00079424,0.00045446,0.00116676,-0.040 20861,-0.01773092,0.03539328,-0.00442136,-0.00724407,0.00178407,0.0001 0815,0.00002913,0.00022834,0.00016654,-0.00009245,0.00014559,-0.002370 23,0.00353216,0.00227351,0.00023438,0.00028202,-0.00060897,0.00189054, 0.01669827,-0.01995597,-0.00049364,-0.00046065,-0.00091890,0.04946150, 0.00008874,-0.00022176,-0.00323524,0.00108963,0.00030276,0.00131125,-0 .01479301,-0.10537477,0.12181018,-0.00639855,-0.00924099,0.00236841,0. 00015368,0.00001453,0.00028654,-0.00013322,-0.00078504,-0.00000839,0.0 0147130,0.00125664,0.00396339,-0.00017643,-0.00030911,-0.00007987,0.00 438648,-0.01199401,0.01941388,-0.00026320,-0.00097912,-0.00053866,0.01 016404,0.12128900,0.00013150,-0.00026952,-0.00055254,-0.00047883,-0.00 066863,0.00017056,0.03050376,0.11990761,-0.23367742,-0.00150472,-0.001 37336,0.00089228,-0.00001214,0.00001179,0.00007291,-0.00024625,-0.0002 5529,0.00026788,-0.00031978,0.00225413,0.00154003,0.00003270,0.0000554 1,-0.00027294,-0.00383203,0.01396458,-0.01243964,-0.00060150,-0.000534 75,-0.00016556,-0.04048942,-0.13783861,0.26960757,-0.00067590,0.000818 96,-0.00514174,-0.06499902,-0.05917744,0.05718261,0.00045295,0.0006270 2,0.00006505,-0.00058429,-0.00170607,0.00011633,0.00015396,0.00019509, 0.00005902,0.00008879,0.00013153,0.00002148,-0.01734159,-0.01961173,0. 02507360,-0.00067768,-0.00058260,-0.00039832,-0.00289194,0.00299042,0. 00215448,-0.00008080,-0.00055852,0.00051454,-0.00018349,-0.00020764,0. 00000430,0.07999990,-0.00077527,0.00096753,-0.00216986,-0.06261621,-0. 16891590,0.12315912,-0.00007822,0.00008890,-0.00077049,0.00001171,-0.0 0060975,-0.00012209,-0.00008399,0.00017554,-0.00050762,0.00002270,0.00 007295,-0.00000493,-0.00452643,0.00123606,0.00386174,-0.00026213,-0.00 003657,-0.00073018,0.00087875,0.00178756,0.00128076,-0.00007649,-0.000 09377,-0.00011159,-0.00008582,-0.00014476,0.00011011,0.06488409,0.1984 7577,-0.00242925,0.00185928,-0.01325855,0.06173162,0.12526626,-0.14509 639,0.00164360,0.00122210,0.00075465,-0.00127129,-0.00372744,0.0003807 1,0.00019062,-0.00015800,-0.00066352,0.00027669,0.00026803,0.00003900, 0.01112667,0.00836057,-0.00648526,-0.00029345,-0.00088988,-0.00092477, 0.00138319,0.00431509,0.00152383,-0.00010793,-0.00025517,-0.00016997,- 0.00035840,-0.00044301,-0.00018309,-0.07307949,-0.14170462,0.16190769, 0.00030158,0.00018419,-0.00555958,0.01220874,0.00860628,-0.00869116,-0 .15622430,0.05757422,0.10302061,-0.00176823,-0.00619034,-0.00083963,0. 00023822,0.00020917,0.00042793,-0.00004989,0.00011195,0.00011265,-0.00 788659,-0.00332033,0.00484338,-0.00013066,-0.00028640,-0.00018553,-0.0 3772899,0.03667186,0.00742298,0.00013666,0.00357003,0.00105505,-0.0036 4613,0.00327260,0.01341989,-0.00020049,0.00223517,0.00100076,0.5654842 2,-0.00006906,0.00006636,-0.00834794,0.00701167,-0.03860217,0.02937916 ,0.07014937,-0.09551227,-0.04927916,-0.00632435,-0.01641092,-0.0063199 2,0.00040311,0.00032123,0.00071566,0.00011496,0.00024088,0.00035576,-0 .00481692,-0.00421882,0.00360960,-0.00023410,-0.00017348,-0.00024163,0 .02796094,-0.00986151,-0.01826743,0.00182929,0.00121055,0.00274439,-0. 00530565,0.00729678,0.00664276,0.00177796,-0.00196189,-0.00027313,-0.0 3160645,0.54192919,-0.00004915,0.00048878,-0.00705107,-0.00103391,0.01 990838,0.00059226,0.10564027,-0.05062149,-0.15741505,-0.00532067,-0.01 426473,-0.00360332,0.00032788,0.00030540,0.00054993,0.00036039,0.00048 232,0.00031778,-0.00226103,-0.00060802,0.00176340,-0.00018131,-0.00044 966,-0.00051085,0.00299353,-0.00122404,0.00567768,-0.00102333,0.001727 86,-0.00002563,0.02058841,-0.00634683,-0.02454666,-0.00018813,-0.00109 034,-0.00065648,-0.03240294,-0.01250695,0.55710298,-0.00011208,-0.0001 8924,0.00111658,-0.00114752,-0.00015648,0.00024134,0.00464115,0.013065 10,0.00834491,0.00095393,0.00169132,0.00055899,-0.00005825,-0.00005337 ,-0.00009482,0.00002967,-0.00005680,-0.00007674,0.00095385,0.00042813, -0.00049035,0.00001179,0.00003019,0.00006928,-0.00026304,-0.00032392,0 .00161069,-0.00018269,-0.00037368,-0.00044704,-0.00011475,0.00003418,0 .00018746,0.00003510,-0.00016238,0.00000498,-0.07849956,-0.08011943,-0 .03665927,0.09140816,0.00001668,0.00017883,-0.00088178,0.00012612,-0.0 0007699,0.00120748,0.00470524,-0.01988906,-0.01877836,-0.00015375,-0.0 0087409,-0.00012331,0.00005970,0.00002960,0.00008095,0.00002946,0.0000 0489,-0.00001129,-0.00061209,-0.00025836,0.00064148,-0.00001769,-0.000 03802,-0.00004457,-0.00055883,0.00105889,-0.00104587,0.00009525,0.0002 2128,0.00015432,0.00001407,0.00002115,-0.00018117,-0.00006617,-0.00025 661,-0.00026215,-0.08147372,-0.19699697,-0.07200453,0.09687512,0.24192 966,0.00002828,0.00010145,-0.00104523,0.00160043,0.00062636,-0.0015689 7,0.00319391,-0.02324456,-0.01229323,-0.00052127,-0.00173587,-0.000620 34,0.00004479,0.00004227,0.00008106,-0.00005863,-0.00001122,0.00003357 ,-0.00125837,-0.00069282,0.00084948,0.00001657,0.00001029,-0.00001307, -0.00057543,0.00121316,-0.00184864,0.00016570,0.00035648,0.00034969,0. 00025358,-0.00003616,-0.00041141,-0.00000480,0.00047001,0.00032344,-0. 03890113,-0.07517552,-0.06977894,0.03978696,0.08682861,0.09037306,-0.0 0002960,0.00004210,-0.00022124,-0.00007195,-0.00049541,0.00064006,-0.0 2786954,0.01441969,-0.00036513,-0.00020086,-0.00042272,-0.00032920,-0. 00001936,0.00001478,0.00003629,-0.00003644,0.00000232,0.00000012,-0.00 025929,-0.00028778,0.00019475,-0.00001270,-0.00002914,-0.00003639,-0.0 0142326,0.00072740,0.00115230,-0.00012232,0.00040386,0.00001976,-0.000 46933,0.00007238,0.00037868,0.00013568,-0.00012885,-0.00000230,-0.2029 6116,0.05517817,-0.09484912,-0.01699237,-0.00400840,-0.01404557,0.2448 3872,-0.00009364,-0.00003125,0.00051262,-0.00055322,-0.00082303,0.0008 7326,0.01876682,-0.00540025,-0.00041733,0.00098341,0.00020216,-0.00007 287,-0.00004421,-0.00004747,-0.00004808,-0.00004847,-0.00010386,-0.000 09610,0.00002511,0.00018228,-0.00005782,-0.00000952,-0.00001561,-0.000 01306,0.00129953,0.00031096,-0.00088629,0.00014825,-0.00033724,-0.0000 0007,-0.00017978,0.00015450,-0.00002407,0.00013498,-0.00019615,0.00005 075,0.05370056,-0.05577487,0.03290931,-0.01811339,0.00300400,-0.011200 24,-0.06707199,0.07201344,-0.00008646,-0.00008188,0.00060293,-0.000074 00,0.00050152,-0.00152785,0.01410485,-0.00544324,0.00758652,0.00056047 ,0.00030661,-0.00019670,-0.00003592,-0.00002927,-0.00006946,-0.0000361 0,-0.00006511,-0.00002187,0.00059286,0.00035174,-0.00051718,0.00004809 ,0.00006882,0.00007089,0.00195448,-0.00182962,-0.00110418,0.00019790,- 0.00046122,0.00008246,0.00046380,-0.00015894,-0.00009025,-0.00015934,0 .00021334,-0.00002343,-0.09480892,0.03273225,-0.09342063,-0.01653817,- 0.00262091,-0.00585521,0.10954849,-0.03837903,0.11747693,0.00013957,-0 .00119877,-0.00595239,-0.10802057,0.09628254,0.00620124,-0.00553060,-0 .01084433,0.02903379,-0.00160208,-0.00465600,0.00110363,0.00002297,0.0 0013316,0.00018116,0.00026204,0.00033192,0.00020978,-0.04126819,0.0331 6515,0.01610390,-0.00162879,0.00120351,0.00288647,-0.00377619,0.004956 73,-0.00462610,-0.00009499,-0.00031291,-0.00033797,-0.00103023,0.00143 994,0.00163558,0.00582979,-0.00066336,0.00044863,-0.07998269,-0.025165 29,0.03019214,-0.00099931,-0.01466789,0.00916134,0.00435772,0.01311623 ,-0.01539456,0.56057621,-0.00253817,-0.00652040,-0.01585259,0.10098677 ,-0.24056900,0.00198266,-0.00058953,0.01191971,0.00345681,-0.00270178, -0.00633710,0.00132269,0.00032151,0.00032908,0.00051549,0.00041160,0.0 0050319,0.00031974,0.02179215,-0.01069656,-0.00557474,-0.00060495,0.00 069134,0.00056498,-0.00031270,0.00118561,-0.00112210,-0.00023025,-0.00 048422,-0.00034887,0.00056911,-0.00151439,-0.00172785,0.00932733,-0.02 966842,0.00547449,-0.02463127,-0.13264922,0.08020865,-0.01216956,-0.02 734691,0.01996677,0.00267059,-0.00839553,0.01604246,-0.03147715,0.5723 8545,-0.00268227,-0.00747840,-0.01550304,0.01760876,-0.00203046,-0.059 93928,0.02842104,0.01023415,-0.03219604,-0.00301163,-0.00805807,0.0012 9753,0.00008849,0.00032696,0.00013892,0.00053308,0.00064589,0.00034550 ,0.00424285,-0.01637773,0.01007638,0.00207774,0.00268492,0.00223736,-0 .00304056,0.00520950,-0.00772700,-0.00023392,-0.00018423,-0.00023885,0 .00174449,-0.00049497,-0.00026466,-0.00555428,0.01803034,0.00290540,0. 03023861,0.08211474,-0.16667039,0.00186313,0.00534602,0.00305203,-0.00 324121,0.01895930,-0.01905106,-0.02063604,-0.02065941,0.53141649,-0.00 025297,-0.00031921,-0.00035234,-0.02512353,0.01263134,0.00224623,-0.00 000252,-0.00023147,0.00003592,-0.00008337,-0.00011827,0.00002356,-0.00 002346,0.00002857,-0.00000623,-0.00001166,0.00003015,0.00000688,-0.000 51264,0.00107238,-0.00053333,-0.00014097,0.00013890,0.00023503,0.00002 910,-0.00002511,-0.00018618,0.00000494,-0.00000539,0.00000585,0.000008 53,-0.00002644,0.00002837,-0.00006050,0.00033647,-0.00014977,-0.013132 79,-0.00982600,0.00987149,-0.00003112,-0.00009893,0.00041085,0.0006357 0,-0.00005636,0.00016832,-0.27135647,-0.03236633,0.00703399,0.32575894 ,0.00057667,-0.00021745,0.00072312,0.02839677,-0.00352297,-0.00158849, -0.00076188,-0.00112166,0.00050245,0.00019823,0.00069196,-0.00022720,- 0.00002153,-0.00005218,-0.00008543,-0.00005271,-0.00007959,-0.00004108 ,0.00222785,-0.00263877,-0.00056494,0.00043359,-0.00016286,-0.00049761 ,0.00023398,-0.00057061,0.00071329,0.00004693,0.00007124,0.00006916,-0 .00019279,0.00008166,0.00011816,0.00042668,-0.00036336,0.00009156,-0.0 1859968,-0.00459306,0.00840250,-0.00012752,-0.00073757,0.00079532,-0.0 0055984,-0.00024978,0.00108528,-0.03246115,-0.04241153,0.00186481,0.03 620101,0.05890848,0.00062817,-0.00036401,0.00029545,0.00411535,-0.0028 2577,0.00297061,0.00025822,0.00105762,-0.00128419,0.00003132,0.0003194 3,-0.00007669,-0.00005257,-0.00008563,-0.00008673,-0.00003657,-0.00001 670,-0.00004377,0.00006763,-0.00016200,0.00091577,0.00008869,-0.000048 73,-0.00007234,-0.00010596,0.00012201,-0.00004361,-0.00002040,-0.00003 471,-0.00003364,0.00026317,-0.00007461,-0.00017575,-0.00036158,0.00027 584,0.00001873,0.02339270,0.01080306,-0.00537531,0.00029271,0.00101160 ,-0.00125551,0.00067169,0.00078531,-0.00062711,0.00570696,0.00253502,- 0.03838304,-0.00975818,-0.00270189,0.04968925,0.00041169,0.00037754,0. 00126750,0.00383221,0.00900149,0.00866974,-0.00071251,-0.00046941,0.00 002219,0.00027637,0.00079425,-0.00032845,-0.00000452,-0.00006115,-0.00 004443,-0.00006368,-0.00006849,-0.00004567,0.00019312,0.00103742,-0.00 039999,-0.00015089,-0.00032369,-0.00025157,0.00034157,-0.00041338,0.00 044530,0.00003208,0.00006851,0.00003597,0.00008433,0.00019082,0.000079 00,0.00001164,0.00007406,-0.00000389,0.00508142,0.00023939,0.00599757, 0.00062878,-0.00014008,0.00052699,-0.00014855,-0.00038755,0.00046892,- 0.05453135,-0.02671867,-0.05437038,-0.01649375,-0.01457949,-0.02389425 ,0.06140347,-0.00031039,-0.00106493,-0.00231046,0.00466391,-0.02531375 ,-0.02440997,0.00103659,-0.00151988,0.00137792,-0.00052487,-0.00136200 ,0.00041338,-0.00003498,0.00006168,-0.00002224,0.00009072,0.00010764,0 .00006575,-0.00182110,-0.00171310,0.00149392,0.00023450,0.00050977,0.0 0046740,-0.00079398,0.00125988,-0.00147995,-0.00000644,-0.00004424,0.0 0000061,-0.00006569,0.00032852,0.00034391,0.00007945,-0.00053742,0.000 12146,0.00146495,0.00563861,0.01538147,-0.00040265,-0.00008365,0.00170 503,-0.00019875,-0.00087965,0.00081167,-0.02783982,-0.08040343,-0.0902 9306,-0.00729116,0.00032423,-0.00712545,0.03145610,0.10455418,0.000284 74,0.00008868,0.00010439,0.00347564,-0.01596878,-0.00605644,0.00009912 ,0.00140655,-0.00058061,-0.00014099,-0.00022036,0.00010710,0.00002991, -0.00005517,0.00000864,0.00003473,0.00001999,0.00000777,-0.00071143,0. 00019903,0.00046670,-0.00002870,-0.00005336,0.00003082,0.00005812,0.00 028791,-0.00004647,-0.00001030,-0.00001588,-0.00002682,-0.00003958,-0. 00033911,-0.00030931,-0.00008160,-0.00001347,0.00002207,-0.00233877,0. 00113035,-0.03597308,0.00042092,0.00058779,-0.00052165,0.00052843,0.00 095751,-0.00099536,-0.05412404,-0.08634829,-0.21070398,-0.00899714,-0. 00520386,-0.00368933,0.06178729,0.10343962,0.25810201,-0.24085667,0.04 297556,0.04083091,-0.00918667,-0.00691604,-0.01311753,0.00777697,0.001 32690,0.00440314,-0.05842914,-0.02810467,0.04640644,-0.01839160,0.0095 0875,0.00104254,-0.00009951,0.00275522,0.00182060,-0.00229661,0.000395 28,0.00071200,-0.00018052,0.00013004,-0.00025198,0.00020213,0.00401557 ,-0.00149005,-0.00096877,0.00002539,0.00025016,-0.00039172,-0.00073212 ,0.00012611,0.00107562,0.00147013,-0.00009722,-0.00106391,-0.00090024, -0.00050936,0.00010805,-0.00019764,-0.00001625,0.00031478,-0.00004721, 0.00016178,-0.00022481,-0.00095433,0.00074187,0.00171149,-0.00066900,- 0.00115684,-0.00037110,0.00052295,-0.00039492,0.89913732,0.02119610,-0 .07931362,-0.00554168,-0.00744384,0.00044628,-0.00124185,-0.01006629,- 0.00303052,-0.00438687,-0.01311364,0.01241590,0.01280774,0.02468490,-0 .00396117,-0.00610846,0.00264882,-0.00124754,0.00257680,0.00516147,0.0 0115153,-0.00295640,0.00001282,0.00043390,0.00021191,0.00039877,-0.007 09702,0.00432314,0.00046064,0.00005127,0.00008419,0.00006375,0.0003622 4,-0.00003901,0.00088158,0.00013318,0.00013782,0.00032638,0.00038963,0 .00069459,0.00001280,-0.00000036,0.00017264,-0.00047295,-0.00060324,-0 .00039696,-0.00093540,-0.00024360,0.00015640,-0.00023312,-0.00236130,- 0.00363596,0.00014846,-0.00005035,0.00007814,0.16080747,0.46579453,0.0 4293024,-0.02322330,-0.05585021,-0.01548340,-0.00062185,-0.00261259,-0 .01006877,-0.00104040,-0.00603165,0.05336535,0.02683652,-0.03168877,-0 .00159366,0.00018154,0.00411037,0.00023706,0.00419851,-0.00131476,0.00 765572,0.00271458,-0.00933723,0.00036172,0.00011880,0.00040213,0.00280 091,-0.00867528,0.00678366,0.00051610,0.00042730,0.00013316,0.00064614 ,0.00037440,0.00014315,-0.00162624,-0.00079626,-0.00022905,0.00069701, 0.00068450,0.00104805,-0.00019975,0.00025195,-0.00006623,0.00045482,0. 00026036,0.00032542,-0.00038021,-0.00027916,0.00003986,-0.00105149,-0. 00411467,-0.00197767,0.00007197,-0.00017494,0.00012468,-0.45424037,-0. 36484142,0.73403216,-0.01168358,0.02846607,-0.03213573,0.00629306,0.00 149294,0.00340926,-0.01258872,-0.00961058,-0.00829975,-0.19252734,0.08 882782,-0.02566820,-0.00173488,0.00167427,0.00365469,-0.02273288,0.013 04735,-0.00003472,0.00012023,0.00017811,0.00279236,-0.00069242,0.00050 934,-0.00017879,-0.00166865,-0.00116769,0.00087277,-0.00009776,-0.0001 1173,0.00004276,-0.00021640,0.00002967,0.00101301,0.00011658,0.0000455 2,-0.00065966,0.00040378,0.00039341,-0.00092575,-0.00054881,-0.0001048 1,0.00031377,0.00122807,-0.00134916,-0.00074105,-0.00062373,-0.0002112 3,-0.00088387,0.00058060,0.00023602,0.00035980,0.00001511,-0.00011192, -0.00006161,0.04387489,-0.06564682,0.04814523,0.55059941,0.03209390,-0 .04550935,0.06092035,-0.01478407,-0.00390610,-0.00586264,-0.01202501,0 .00529699,-0.00339576,0.09408322,-0.10580765,-0.00067148,-0.00037856,- 0.00059959,0.00305324,0.01047849,-0.00180192,-0.00006762,0.00824766,0. 00371849,-0.01027709,0.00068788,-0.00008669,0.00066813,0.00386024,-0.0 1077744,0.00697717,0.00047044,0.00039149,0.00023624,-0.00114544,0.0000 3363,-0.00158855,0.00050231,0.00004156,0.00085374,-0.00049154,0.000006 74,-0.00021112,0.00037346,0.00008994,-0.00026121,-0.00103687,-0.002851 39,-0.00410341,0.00109549,0.00115146,0.00110298,0.00021913,0.00011239, 0.00014635,-0.00027929,0.00012270,0.00019332,-0.02258715,-0.05366411,0 .05921367,-0.24055497,0.78313480,-0.02381662,0.04108321,-0.02050028,-0 .00454354,-0.00059647,-0.00362347,-0.00834123,-0.00313468,-0.00377739, -0.04139795,0.02220269,-0.07825954,0.00347899,0.00210522,-0.00032093,0 .01287574,-0.01027532,0.00629259,0.00203881,0.00132493,-0.00396249,0.0 0006511,0.00012756,-0.00002070,0.00190662,-0.00169228,0.00192838,-0.00 019413,0.00018261,0.00035006,0.00108831,-0.00010694,0.00116666,-0.0001 6799,0.00004018,-0.00003617,-0.00049790,0.00049311,-0.00083906,-0.0000 8330,-0.00003361,0.00015733,-0.00022295,-0.00381319,-0.00099058,-0.000 03837,0.00032361,-0.00015841,-0.00029868,-0.00037143,-0.00065228,0.000 16030,0.00010162,-0.00009179,0.00361638,0.08136310,-0.09156736,0.10692 156,-0.57204786,0.76467782,-0.05029793,0.04480259,-0.01815903,-0.00021 873,0.00054778,0.00008582,0.00145742,0.00118315,0.00126258,-0.08110174 ,0.01181633,0.02789331,-0.00345377,-0.00120911,0.00156893,-0.00293036, 0.00290636,-0.00308294,-0.00074437,-0.00044243,-0.00022199,0.00021824, -0.00009542,0.00008980,-0.00009248,0.00076520,-0.00084972,0.00013886,0 .00006536,0.00004043,0.00010082,0.00004983,-0.00009555,-0.00018642,-0. 00009663,0.00017074,-0.00049805,-0.00058301,-0.00030292,0.00009478,0.0 0004139,-0.00006160,-0.00037073,-0.00021404,-0.00009844,-0.00020041,-0 .00023466,-0.00047725,-0.00048064,-0.00025710,-0.00026891,0.00006429,- 0.00003999,0.00004080,-0.14154886,0.10642151,-0.07744319,-0.24813328,- 0.02764854,0.11009420,0.50359094,0.04683261,-0.01612164,0.01712056,0.0 0046738,-0.00073036,-0.00144830,0.00480265,0.00072021,0.00190335,0.007 18515,0.00712418,0.00296447,0.00230016,0.00060198,-0.00084270,-0.00038 704,0.00072468,0.00005845,-0.00161529,-0.00017397,0.00045487,-0.000012 19,-0.00019881,-0.00014041,0.00015924,0.00315020,-0.00133383,-0.000305 02,0.00000417,0.00000069,0.00009888,-0.00027203,0.00017174,-0.00037542 ,0.00007993,-0.00004162,-0.00089367,-0.00058403,-0.00049761,-0.0000748 9,0.00003583,-0.00006674,0.00054605,0.00012892,0.00028851,-0.00030603, -0.00021865,-0.00026273,0.00010674,-0.00041348,0.00043489,-0.00006591, 0.00005641,-0.00008683,0.09283140,-0.15986056,0.08078581,-0.01412601,- 0.05072510,0.00715575,-0.09001351,0.29995507,-0.02205469,0.02074901,-0 .00082042,0.00494367,0.00098237,0.00269130,-0.00071732,-0.00161926,-0. 00046901,0.02974958,0.00007743,0.00684695,-0.00225227,-0.00016619,0.00 127331,0.00092180,-0.00069074,0.00063653,-0.00111877,-0.00061012,0.003 20545,-0.00022589,0.00012462,-0.00004689,-0.00138484,0.00029225,-0.000 74002,0.00011754,-0.00016959,-0.00016641,-0.00039155,0.00018612,-0.000 12411,0.00029105,0.00001867,-0.00019798,-0.00023845,-0.00024325,-0.000 25549,-0.00006300,-0.00005014,0.00004520,0.00012850,0.00018892,-0.0005 4706,-0.00085526,-0.00039707,-0.00093394,0.00041111,0.00017358,0.00007 087,-0.00007344,-0.00006108,0.00005257,-0.06363361,0.07344241,-0.10261 296,0.09615275,0.01454432,-0.10452910,-0.09009870,-0.23906599,0.337210 14,-0.04375827,-0.01573133,0.03848448,-0.00167999,0.00065919,0.0016539 1,-0.00258269,0.00007559,-0.00102499,-0.00350464,0.00527364,-0.0002710 2,-0.00064389,-0.00093759,0.00047279,0.00005483,-0.00134557,0.00012961 ,0.00129198,0.00020337,-0.00144883,0.00022556,-0.00006037,0.00019265,0 .00043242,-0.00203159,0.00104047,0.00035637,0.00010243,-0.00001057,0.0 0012959,0.00015496,-0.00017450,0.00004681,-0.00028391,0.00037236,0.000 18566,0.00001463,0.00017032,-0.00000781,0.00010793,-0.00004339,-0.0000 5076,0.00012381,0.00002636,-0.00044295,-0.00035635,-0.00042903,-0.0008 8240,-0.00069377,-0.00019164,0.00009638,-0.00009839,0.00012101,-0.4722 4518,-0.23033845,0.40476187,0.00262380,0.00336556,-0.00370636,0.011880 23,-0.02259529,0.02403008,0.50775715,-0.00372635,0.01074330,0.00614979 ,0.00045325,0.00009438,0.00088283,0.00059357,0.00033518,0.00011514,-0. 00088615,0.00042316,-0.00015522,-0.00081511,-0.00039999,0.00096158,-0. 00043040,-0.00012851,-0.00042332,-0.00046009,-0.00003349,-0.00005033,0 .00003209,-0.00014417,0.00001304,0.00011557,0.00059569,-0.00028312,0.0 0002867,0.00001178,-0.00004027,0.00007309,0.00002844,0.00002277,-0.000 35561,-0.00038319,-0.00001390,-0.00014887,-0.00005370,-0.00010690,-0.0 0002221,0.00003536,-0.00001615,0.00012060,0.00012345,0.00009346,-0.000 77950,-0.00038982,-0.00050864,-0.00008939,-0.00058614,-0.00024041,0.00 000045,0.00000554,0.00003278,-0.24729246,-0.18263482,0.23293038,0.0170 2694,0.00175850,-0.00523543,-0.02614472,-0.04217194,0.06689248,0.26542 643,0.21646285,0.02826927,0.01407827,-0.00956014,0.00309583,-0.0008999 1,-0.00101780,0.00369569,0.00019604,0.00196337,0.00011721,-0.00595229, 0.00241122,-0.00013058,0.00047349,-0.00042756,0.00017234,0.00007587,0. 00021364,-0.00254057,-0.00085284,0.00322917,-0.00019618,0.00003360,-0. 00020444,-0.00106743,0.00303043,-0.00216386,-0.00028859,-0.00016715,-0 .00001794,-0.00023437,-0.00013546,0.00003993,0.00119263,0.00061815,-0. 00010361,-0.00032492,-0.00026069,-0.00033786,0.00006999,-0.00012821,0. 00005738,-0.00015620,-0.00017657,-0.00012529,-0.00050511,-0.00041858,0 .00027527,0.00076538,0.00074065,-0.00037596,-0.00005121,0.00015614,-0. 00010685,0.42115974,0.22496375,-0.45403095,-0.01771034,0.00136954,0.01 075356,0.02716089,0.06535548,-0.06934541,-0.46484866,-0.30547540,0.524 42253,-0.00300924,0.00202712,0.00125280,-0.00115523,0.00010223,-0.0003 4836,-0.00023043,0.00101742,-0.00006877,-0.01133782,0.03212723,-0.0251 3663,0.00063785,-0.00005988,-0.00101855,-0.00018579,-0.00002630,-0.000 64723,0.00032665,0.00000399,-0.00088468,0.00017637,-0.00005795,0.00010 115,0.00032454,-0.00026559,0.00004705,0.00014384,0.00005285,0.00002818 ,0.00058104,0.00013188,0.00021441,-0.00006464,-0.00011925,0.00010235,- 0.00026788,-0.00012187,-0.00043627,0.00009241,0.00002866,-0.00001636,- 0.00047228,-0.00012987,-0.00032332,0.00012357,0.00001734,-0.00003319,- 0.00014046,-0.00000132,-0.00002917,0.00000447,-0.00000896,0.00004815,- 0.00794120,0.00502343,-0.00055669,-0.11260481,0.16545291,-0.15893610,0 .01270920,-0.02455749,0.02636250,0.00071473,-0.00272136,0.00235537,0.1 2157438,0.00353176,0.00013309,-0.00646757,0.00456979,0.00083789,0.0014 8354,0.00291865,-0.00238075,0.00042582,0.02159965,-0.02286983,0.034505 06,-0.00006452,0.00015176,0.00040223,-0.00040281,-0.00008761,0.0005496 2,-0.00283376,-0.00101025,0.00322951,-0.00028071,0.00003779,-0.0002932 0,-0.00107933,0.00374970,-0.00226192,-0.00030032,-0.00015150,-0.000040 27,0.00065796,-0.00033355,0.00089854,-0.00013611,0.00010865,-0.0002519 4,-0.00028520,0.00029320,-0.00057712,-0.00016484,-0.00005089,0.0001520 7,0.00051476,-0.00041038,0.00107422,-0.00041731,-0.00031672,-0.0003278 2,-0.00007753,-0.00010768,-0.00017529,0.00011864,0.00000301,-0.0001163 8,-0.00836151,0.01288885,-0.00520741,0.18106355,-0.52012474,0.44080477 ,-0.02161982,-0.04111274,0.06539915,-0.00103668,-0.00369178,0.00337200 ,-0.17791398,0.57444052,-0.00286536,0.00081116,0.00222772,-0.00107940, -0.00017676,0.00003436,-0.00009705,0.00170476,-0.00000303,-0.01381099, 0.02609387,-0.00844948,-0.00032423,-0.00038647,-0.00065014,-0.00024347 ,0.00112431,-0.00119164,0.00068360,0.00011778,-0.00045888,0.00013759,- 0.00007342,0.00013818,-0.00005662,-0.00099895,0.00042352,0.00020375,0. 00002120,-0.00011268,-0.00022848,0.00012271,-0.00068782,0.00008866,-0. 00005602,0.00015286,-0.00084328,-0.00048939,-0.00059208,0.00008475,0.0 0005583,-0.00004408,-0.00028455,-0.00031266,-0.00098193,-0.00001514,0. 00001536,-0.00001538,0.00009049,0.00011704,0.00019223,-0.00006947,-0.0 0000279,0.00007492,0.01363307,-0.01186014,0.01017851,-0.17637283,0.449 20879,-0.47599692,0.02275201,0.06709057,-0.07124393,0.00069456,0.00445 232,-0.00555051,0.15791963,-0.53657950,0.55255521||0.00008940,0.000039 01,0.00008884,-0.00003309,-0.00005292,-0.00017692,0.00009658,0.0000815 9,0.00005397,-0.00009688,-0.00009602,-0.00008009,-0.00001906,-0.000017 34,-0.00002564,0.00002722,0.00003500,0.00002506,-0.00001766,0.00000974 ,0.00001048,0.00001093,0.00001404,0.00000538,-0.00001552,-0.00001129,- 0.00000903,-0.00000413,-0.00000723,-0.00000095,-0.00000737,-0.00001873 ,-0.00001418,0.00000718,0.00000928,0.00001824,0.00004827,-0.00003944,- 0.00021244,-0.00000320,0.00001137,0.00001997,0.00001085,0.00004453,-0. 00002801,0.00000416,0.00011991,0.00029177,0.00000323,-0.00002100,0.000 05215,-0.00008601,-0.00009599,-0.00005058,-0.00004279,0.00001517,0.000 03631,0.00001426,0.00001577,0.00000490,-0.00000738,-0.00001187,0.00001 041,0.00002055,-0.00001834,-0.00002340,0.00000046,-0.00000524,0.000003 76|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." 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 Dec 16 18:21:31 2015.